Simulating of pure sodium metal using CP2K
Aniruddha Dive
anirudd... at gmail.com
Tue Jun 13 17:55:29 UTC 2017
Hi All,
I am trying to perform ab initio MD of pure sodium metal using CP2K.
Attached is my input and output files for the same. Since for pure sodium I
am using a semi core PP with nine valance electrons the required energy cut
off is relatively higher (~ 1200 Ry). I am using diagonalization and fermi
smearing at 300 K which is recommended for metallic systems. But still
after a few fs of the run I find that the sodium atoms begin to lose its
shape within the crystal. Also the fermi energy shown in the output while
performing a geometry optimization is only 1/3 of that reported for pure
sodium.
Kindly let me know what parameters I am setting wrong in doing these
calculations?
Regards,
Aniruddha M Dive
PhD Candidate
Washington State University
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DBCSR| Multiplication driver BLAS
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Multiplicative factor virtual images 1
DBCSR| Randmat seed 12341313
DBCSR| Multiplication size stacks 3
DBCSR| Number of 3D layers SINGLE
DBCSR| Use MPI memory allocation T
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
**** **** ****** ** PROGRAM STARTED AT 2017-06-12 16:39:42.359
***** ** *** *** ** PROGRAM STARTED ON compute-3-4-ib.local
** **** ****** PROGRAM STARTED BY adive
***** ** ** ** ** PROGRAM PROCESS ID 61310
**** ** ******* ** PROGRAM STARTED IN /home/adive/Opt/Sodium/Third
CP2K| version string: CP2K version 4.1
CP2K| source code revision number: svn:17462
CP2K| cp2kflags: fftw3 parallel mpi3 scalapack
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Thu Dec 15 01:13:26 PST 2016
CP2K| Program compiled on aeolus.wsu.edu
CP2K| Program compiled for Linux-x86-64-intel-host
CP2K| Data directory path /home/adive/INTEL_CP2K/cp2k-4.1/data
CP2K| Input file name pure_sodium.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name /home/adive/INTEL_CP2K/cp2k-4.1/data/BAS
GLOBAL| Potential file name /home/adive/INTEL_CP2K/cp2k-4.1/data/GTH
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name sodium.xyz
GLOBAL| Method name CP2K
GLOBAL| Project name md
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. SL
GLOBAL| Run type MD
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Global print level MEDIUM
GLOBAL| Total number of message passing processes 64
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name : Intel(R) Xeon(R) CPU E5-2695 v4 @ 2.10GHz
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 132036968 132036968 132036968 132036968
MEMORY| MemFree 127515604 127515604 127515852 127515751
MEMORY| Buffers 17276 17276 17276 17276
MEMORY| Cached 503356 502860 503356 503061
MEMORY| Slab 272492 272428 272492 272454
MEMORY| SReclaimable 33368 33364 33368 33365
MEMORY| MemLikelyFree 128069604 128069352 128069604 128069454
*** Fundamental physical constants (SI units) ***
*** Literature: B. J. Mohr and B. N. Taylor,
*** CODATA recommended values of the fundamental physical
*** constants: 2006, Web Version 5.1
*** http://physics.nist.gov/constants
Speed of light in vacuum [m/s] 2.99792458000000E+08
Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
Planck constant (h) [J*s] 6.62606896000000E-34
Planck constant (h-bar) [J*s] 1.05457162825177E-34
Elementary charge [C] 1.60217648700000E-19
Electron mass [kg] 9.10938215000000E-31
Electron g factor [ ] -2.00231930436220E+00
Proton mass [kg] 1.67262163700000E-27
Fine-structure constant 7.29735253760000E-03
Rydberg constant [1/m] 1.09737315685270E+07
Avogadro constant [1/mol] 6.02214179000000E+23
Boltzmann constant [J/K] 1.38065040000000E-23
Atomic mass unit [kg] 1.66053878200000E-27
Bohr radius [m] 5.29177208590000E-11
*** Conversion factors ***
[u] -> [a.u.] 1.82288848426455E+03
[Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
[a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
[a.u.] -> [s] 2.41888432650478E-17
[a.u.] -> [fs] 2.41888432650478E-02
[a.u.] -> [J] 4.35974393937059E-18
[a.u.] -> [N] 8.23872205491840E-08
[a.u.] -> [K] 3.15774647902944E+05
[a.u.] -> [kJ/mol] 2.62549961709828E+03
[a.u.] -> [kcal/mol] 6.27509468713739E+02
[a.u.] -> [Pa] 2.94210107994716E+13
[a.u.] -> [bar] 2.94210107994716E+08
[a.u.] -> [atm] 2.90362800883016E+08
[a.u.] -> [eV] 2.72113838565563E+01
[a.u.] -> [Hz] 6.57968392072181E+15
[a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
[a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
CELL_TOP| Volume [angstrom^3]: 5053.030
CELL_TOP| Vector a [angstrom 17.160 0.000 0.000 |a| = 17.160
CELL_TOP| Vector b [angstrom 0.000 17.160 0.000 |b| = 17.160
CELL_TOP| Vector c [angstrom 0.000 0.000 17.160 |c| = 17.160
CELL_TOP| Angle (b,c), alpha [degree]: 90.000
CELL_TOP| Angle (a,c), beta [degree]: 90.000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000
CELL_TOP| Requested initial symmetry: CUBIC
CELL_TOP| Numerically orthorhombic: YES
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 5053.030
CELL| Vector a [angstrom]: 17.160 0.000 0.000 |a| = 17.160
CELL| Vector b [angstrom]: 0.000 17.160 0.000 |b| = 17.160
CELL| Vector c [angstrom]: 0.000 0.000 17.160 |c| = 17.160
CELL| Angle (b,c), alpha [degree]: 90.000
CELL| Angle (a,c), beta [degree]: 90.000
CELL| Angle (a,b), gamma [degree]: 90.000
CELL| Requested initial symmetry: CUBIC
CELL| Numerically orthorhombic: YES
CELL_REF| Volume [angstrom^3]: 5053.030
CELL_REF| Vector a [angstrom 17.160 0.000 0.000 |a| = 17.160
CELL_REF| Vector b [angstrom 0.000 17.160 0.000 |b| = 17.160
CELL_REF| Vector c [angstrom 0.000 0.000 17.160 |c| = 17.160
CELL_REF| Angle (b,c), alpha [degree]: 90.000
CELL_REF| Angle (a,c), beta [degree]: 90.000
CELL_REF| Angle (a,b), gamma [degree]: 90.000
CELL_REF| Requested initial symmetry: CUBIC
CELL_REF| Numerically orthorhombic: YES
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** ####### ##### ## ##### ## ## #### ## ##### ## **
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** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000 - 2016) **
** **
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DFT| Spin restricted Kohn-Sham (RKS) calculation RKS
DFT| Multiplicity 1
DFT| Number of spin states 1
DFT| Charge 0
DFT| Self-interaction correction (SIC) NO
DFT| Cutoffs: density 1.000000E-10
DFT| gradient 1.000000E-10
DFT| tau 1.000000E-10
DFT| cutoff_smoothing_range 0.000000E+00
DFT| XC density smoothing SPLINE3
DFT| XC derivatives SPLINE3_SMOOTH
FUNCTIONAL| ROUTINE=NEW
FUNCTIONAL| PBE:
FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
FUNCTIONAL| pp. 3865-3868, (1996){spin unpolarized}
QS| Method: GPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 5
QS| Density cutoff [a.u.]: 600.0
QS| Multi grid cutoff [a.u.]: 1) grid level 600.0
QS| 2) grid level 200.0
QS| 3) grid level 66.7
QS| 4) grid level 22.2
QS| 5) grid level 7.4
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 25.0
QS| Consistent realspace mapping and integration
QS| Interaction thresholds: eps_pgf_orb: 7.1E-03
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 5.0E-07
QS| eps_rho_gspace: 5.0E-05
QS| eps_rho_rspace: 5.0E-05
QS| eps_gvg_rspace: 7.1E-03
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 7.1E-05
ATOMIC KIND INFORMATION
1. Atomic kind: Na Number of atoms: 128
Orbital Basis Set DZVP-MOLOPT-SR-GTH-q9
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 7
Number of Cartesian basis functions: 9
Number of spherical basis functions: 9
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 23.518801 0.288931
11.135656 0.787174
4.647814 -0.190850
1.866708 -0.573823
0.734684 -0.276866
0.275673 -0.024211
0.049895 -0.000019
1 2 3s 23.518801 0.039212
11.135656 0.138585
4.647814 -0.048916
1.866708 -0.102378
0.734684 -0.139633
0.275673 0.012767
0.049895 0.077569
1 3 4s 23.518801 0.303698
11.135656 -0.548845
4.647814 0.534441
1.866708 -0.220920
0.734684 0.980584
0.275673 -0.653367
0.049895 0.063703
1 4 3px 23.518801 -2.919466
11.135656 -2.855941
4.647814 -2.579491
1.866708 -1.208264
0.734684 -0.321406
0.275673 -0.035032
0.049895 -0.000067
1 4 3py 23.518801 -2.919466
11.135656 -2.855941
4.647814 -2.579491
1.866708 -1.208264
0.734684 -0.321406
0.275673 -0.035032
0.049895 -0.000067
1 4 3pz 23.518801 -2.919466
11.135656 -2.855941
4.647814 -2.579491
1.866708 -1.208264
0.734684 -0.321406
0.275673 -0.035032
0.049895 -0.000067
1 5 4px 23.518801 -0.381914
11.135656 -0.488169
4.647814 -0.407378
1.866708 -0.201739
0.734684 -0.078845
0.275673 0.043427
0.049895 0.031563
1 5 4py 23.518801 -0.381914
11.135656 -0.488169
4.647814 -0.407378
1.866708 -0.201739
0.734684 -0.078845
0.275673 0.043427
0.049895 0.031563
1 5 4pz 23.518801 -0.381914
11.135656 -0.488169
4.647814 -0.407378
1.866708 -0.201739
0.734684 -0.078845
0.275673 0.043427
0.049895 0.031563
Potential information for GTH-PBE-q9
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 8.937631
Electronic configuration (s p d ...): 3 6
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.236523 0.295105 -0.913885
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.143560 34.601492
1 0.129932 -14.277462
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 1
- Atoms: 128
- Shell sets: 128
- Shells: 640
- Primitive Cartesian functions: 896
- Cartesian basis functions: 1152
- Spherical basis functions: 1152
Maximum angular momentum of- Orbital basis functions: 1
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 1
MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom
Atom Kind Element X Y Z Z(eff) Mass
1 1 Na 11 0.000000 0.000000 0.000000 9.00 22.9898
2 1 Na 11 2.145300 2.145300 2.145300 9.00 22.9898
3 1 Na 11 0.000000 0.000000 4.290600 9.00 22.9898
4 1 Na 11 2.145300 2.145300 6.435900 9.00 22.9898
5 1 Na 11 0.000000 0.000000 8.581200 9.00 22.9898
6 1 Na 11 2.145300 2.145300 10.726500 9.00 22.9898
7 1 Na 11 0.000000 0.000000 12.871800 9.00 22.9898
8 1 Na 11 2.145300 2.145300 15.017100 9.00 22.9898
9 1 Na 11 0.000000 4.290600 0.000000 9.00 22.9898
10 1 Na 11 2.145300 6.435900 2.145300 9.00 22.9898
11 1 Na 11 0.000000 4.290600 4.290600 9.00 22.9898
12 1 Na 11 2.145300 6.435900 6.435900 9.00 22.9898
13 1 Na 11 0.000000 4.290600 8.581200 9.00 22.9898
14 1 Na 11 2.145300 6.435900 10.726500 9.00 22.9898
15 1 Na 11 0.000000 4.290600 12.871800 9.00 22.9898
16 1 Na 11 2.145300 6.435900 15.017100 9.00 22.9898
17 1 Na 11 0.000000 8.581200 0.000000 9.00 22.9898
18 1 Na 11 2.145300 10.726500 2.145300 9.00 22.9898
19 1 Na 11 0.000000 8.581200 4.290600 9.00 22.9898
20 1 Na 11 2.145300 10.726500 6.435900 9.00 22.9898
21 1 Na 11 0.000000 8.581200 8.581200 9.00 22.9898
22 1 Na 11 2.145300 10.726500 10.726500 9.00 22.9898
23 1 Na 11 0.000000 8.581200 12.871800 9.00 22.9898
24 1 Na 11 2.145300 10.726500 15.017100 9.00 22.9898
25 1 Na 11 0.000000 12.871800 0.000000 9.00 22.9898
26 1 Na 11 2.145300 15.017100 2.145300 9.00 22.9898
27 1 Na 11 0.000000 12.871800 4.290600 9.00 22.9898
28 1 Na 11 2.145300 15.017100 6.435900 9.00 22.9898
29 1 Na 11 0.000000 12.871800 8.581200 9.00 22.9898
30 1 Na 11 2.145300 15.017100 10.726500 9.00 22.9898
31 1 Na 11 0.000000 12.871800 12.871800 9.00 22.9898
32 1 Na 11 2.145300 15.017100 15.017100 9.00 22.9898
33 1 Na 11 4.290600 0.000000 0.000000 9.00 22.9898
34 1 Na 11 6.435900 2.145300 2.145300 9.00 22.9898
35 1 Na 11 4.290600 0.000000 4.290600 9.00 22.9898
36 1 Na 11 6.435900 2.145300 6.435900 9.00 22.9898
37 1 Na 11 4.290600 0.000000 8.581200 9.00 22.9898
38 1 Na 11 6.435900 2.145300 10.726500 9.00 22.9898
39 1 Na 11 4.290600 0.000000 12.871800 9.00 22.9898
40 1 Na 11 6.435900 2.145300 15.017100 9.00 22.9898
41 1 Na 11 4.290600 4.290600 0.000000 9.00 22.9898
42 1 Na 11 6.435900 6.435900 2.145300 9.00 22.9898
43 1 Na 11 4.290600 4.290600 4.290600 9.00 22.9898
44 1 Na 11 6.435900 6.435900 6.435900 9.00 22.9898
45 1 Na 11 4.290600 4.290600 8.581200 9.00 22.9898
46 1 Na 11 6.435900 6.435900 10.726500 9.00 22.9898
47 1 Na 11 4.290600 4.290600 12.871800 9.00 22.9898
48 1 Na 11 6.435900 6.435900 15.017100 9.00 22.9898
49 1 Na 11 4.290600 8.581200 0.000000 9.00 22.9898
50 1 Na 11 6.435900 10.726500 2.145300 9.00 22.9898
51 1 Na 11 4.290600 8.581200 4.290600 9.00 22.9898
52 1 Na 11 6.435900 10.726500 6.435900 9.00 22.9898
53 1 Na 11 4.290600 8.581200 8.581200 9.00 22.9898
54 1 Na 11 6.435900 10.726500 10.726500 9.00 22.9898
55 1 Na 11 4.290600 8.581200 12.871800 9.00 22.9898
56 1 Na 11 6.435900 10.726500 15.017100 9.00 22.9898
57 1 Na 11 4.290600 12.871800 0.000000 9.00 22.9898
58 1 Na 11 6.435900 15.017100 2.145300 9.00 22.9898
59 1 Na 11 4.290600 12.871800 4.290600 9.00 22.9898
60 1 Na 11 6.435900 15.017100 6.435900 9.00 22.9898
61 1 Na 11 4.290600 12.871800 8.581200 9.00 22.9898
62 1 Na 11 6.435900 15.017100 10.726500 9.00 22.9898
63 1 Na 11 4.290600 12.871800 12.871800 9.00 22.9898
64 1 Na 11 6.435900 15.017100 15.017100 9.00 22.9898
65 1 Na 11 8.581200 0.000000 0.000000 9.00 22.9898
66 1 Na 11 10.726500 2.145300 2.145300 9.00 22.9898
67 1 Na 11 8.581200 0.000000 4.290600 9.00 22.9898
68 1 Na 11 10.726500 2.145300 6.435900 9.00 22.9898
69 1 Na 11 8.581200 0.000000 8.581200 9.00 22.9898
70 1 Na 11 10.726500 2.145300 10.726500 9.00 22.9898
71 1 Na 11 8.581200 0.000000 12.871800 9.00 22.9898
72 1 Na 11 10.726500 2.145300 15.017100 9.00 22.9898
73 1 Na 11 8.581200 4.290600 0.000000 9.00 22.9898
74 1 Na 11 10.726500 6.435900 2.145300 9.00 22.9898
75 1 Na 11 8.581200 4.290600 4.290600 9.00 22.9898
76 1 Na 11 10.726500 6.435900 6.435900 9.00 22.9898
77 1 Na 11 8.581200 4.290600 8.581200 9.00 22.9898
78 1 Na 11 10.726500 6.435900 10.726500 9.00 22.9898
79 1 Na 11 8.581200 4.290600 12.871800 9.00 22.9898
80 1 Na 11 10.726500 6.435900 15.017100 9.00 22.9898
81 1 Na 11 8.581200 8.581200 0.000000 9.00 22.9898
82 1 Na 11 10.726500 10.726500 2.145300 9.00 22.9898
83 1 Na 11 8.581200 8.581200 4.290600 9.00 22.9898
84 1 Na 11 10.726500 10.726500 6.435900 9.00 22.9898
85 1 Na 11 8.581200 8.581200 8.581200 9.00 22.9898
86 1 Na 11 10.726500 10.726500 10.726500 9.00 22.9898
87 1 Na 11 8.581200 8.581200 12.871800 9.00 22.9898
88 1 Na 11 10.726500 10.726500 15.017100 9.00 22.9898
89 1 Na 11 8.581200 12.871800 0.000000 9.00 22.9898
90 1 Na 11 10.726500 15.017100 2.145300 9.00 22.9898
91 1 Na 11 8.581200 12.871800 4.290600 9.00 22.9898
92 1 Na 11 10.726500 15.017100 6.435900 9.00 22.9898
93 1 Na 11 8.581200 12.871800 8.581200 9.00 22.9898
94 1 Na 11 10.726500 15.017100 10.726500 9.00 22.9898
95 1 Na 11 8.581200 12.871800 12.871800 9.00 22.9898
96 1 Na 11 10.726500 15.017100 15.017100 9.00 22.9898
97 1 Na 11 12.871800 0.000000 0.000000 9.00 22.9898
98 1 Na 11 15.017100 2.145300 2.145300 9.00 22.9898
99 1 Na 11 12.871800 0.000000 4.290600 9.00 22.9898
100 1 Na 11 15.017100 2.145300 6.435900 9.00 22.9898
101 1 Na 11 12.871800 0.000000 8.581200 9.00 22.9898
102 1 Na 11 15.017100 2.145300 10.726500 9.00 22.9898
103 1 Na 11 12.871800 0.000000 12.871800 9.00 22.9898
104 1 Na 11 15.017100 2.145300 15.017100 9.00 22.9898
105 1 Na 11 12.871800 4.290600 0.000000 9.00 22.9898
106 1 Na 11 15.017100 6.435900 2.145300 9.00 22.9898
107 1 Na 11 12.871800 4.290600 4.290600 9.00 22.9898
108 1 Na 11 15.017100 6.435900 6.435900 9.00 22.9898
109 1 Na 11 12.871800 4.290600 8.581200 9.00 22.9898
110 1 Na 11 15.017100 6.435900 10.726500 9.00 22.9898
111 1 Na 11 12.871800 4.290600 12.871800 9.00 22.9898
112 1 Na 11 15.017100 6.435900 15.017100 9.00 22.9898
113 1 Na 11 12.871800 8.581200 0.000000 9.00 22.9898
114 1 Na 11 15.017100 10.726500 2.145300 9.00 22.9898
115 1 Na 11 12.871800 8.581200 4.290600 9.00 22.9898
116 1 Na 11 15.017100 10.726500 6.435900 9.00 22.9898
117 1 Na 11 12.871800 8.581200 8.581200 9.00 22.9898
118 1 Na 11 15.017100 10.726500 10.726500 9.00 22.9898
119 1 Na 11 12.871800 8.581200 12.871800 9.00 22.9898
120 1 Na 11 15.017100 10.726500 15.017100 9.00 22.9898
121 1 Na 11 12.871800 12.871800 0.000000 9.00 22.9898
122 1 Na 11 15.017100 15.017100 2.145300 9.00 22.9898
123 1 Na 11 12.871800 12.871800 4.290600 9.00 22.9898
124 1 Na 11 15.017100 15.017100 6.435900 9.00 22.9898
125 1 Na 11 12.871800 12.871800 8.581200 9.00 22.9898
126 1 Na 11 15.017100 15.017100 10.726500 9.00 22.9898
127 1 Na 11 12.871800 12.871800 12.871800 9.00 22.9898
128 1 Na 11 15.017100 15.017100 15.017100 9.00 22.9898
SCF PARAMETERS Density guess: RESTART
--------------------------------------------------------
max_scf: 100
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-07
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
added MOs 500 0
--------------------------------------------------------
Mixing method: BROYDEN_MIXING
charge density mixing in g-space
--------------------------------------------------------
Smear method: FERMI_DIRAC
Electronic temperature [K]: 300.0
Electronic temperature [a.u.]: 9.50E-04
Accuracy threshold: 1.00E-10
--------------------------------------------------------
No outer SCF
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 64 processors
PW_GRID| Real space group dimensions 64 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 600.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -180 179 Points: 360
PW_GRID| Bounds 2 -180 179 Points: 360
PW_GRID| Bounds 3 -180 179 Points: 360
PW_GRID| Volume element (a.u.^3) 0.7309E-03 Volume (a.u.^3) 34099.5350
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 729000.0 729000 729000
PW_GRID| G-Rays 2025.0 2025 2025
PW_GRID| Real Space Points 729000.0 777600 648000
PW_GRID| Information for grid number 2
PW_GRID| Grid distributed over 64 processors
PW_GRID| Real space group dimensions 64 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 200.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -108 107 Points: 216
PW_GRID| Bounds 2 -108 107 Points: 216
PW_GRID| Bounds 3 -108 107 Points: 216
PW_GRID| Volume element (a.u.^3) 0.3384E-02 Volume (a.u.^3) 34099.5350
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 157464.0 157680 157248
PW_GRID| G-Rays 729.0 730 728
PW_GRID| Real Space Points 157464.0 186624 139968
PW_GRID| Information for grid number 3
PW_GRID| Grid distributed over 64 processors
PW_GRID| Real space group dimensions 64 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 66.7
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -60 59 Points: 120
PW_GRID| Bounds 2 -60 59 Points: 120
PW_GRID| Bounds 3 -60 59 Points: 120
PW_GRID| Volume element (a.u.^3) 0.1973E-01 Volume (a.u.^3) 34099.5350
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 27000.0 27120 26880
PW_GRID| G-Rays 225.0 226 224
PW_GRID| Real Space Points 27000.0 28800 14400
PW_GRID| Information for grid number 4
PW_GRID| Grid distributed over 64 processors
PW_GRID| Real space group dimensions 64 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 22.2
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -36 35 Points: 72
PW_GRID| Bounds 2 -36 35 Points: 72
PW_GRID| Bounds 3 -36 35 Points: 72
PW_GRID| Volume element (a.u.^3) 0.9136E-01 Volume (a.u.^3) 34099.5350
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 5832.0 5904 5760
PW_GRID| G-Rays 81.0 82 80
PW_GRID| Real Space Points 5832.0 10368 5184
PW_GRID| Information for grid number 5
PW_GRID| Grid distributed over 64 processors
PW_GRID| Real space group dimensions 64 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 7.4
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -20 19 Points: 40
PW_GRID| Bounds 2 -20 19 Points: 40
PW_GRID| Bounds 3 -20 19 Points: 40
PW_GRID| Volume element (a.u.^3) 0.5328 Volume (a.u.^3) 34099.5350
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 1000.0 1040 960
PW_GRID| G-Rays 25.0 26 24
PW_GRID| Real Space Points 1000.0 1600 0
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -180 179 Points: 360
RS_GRID| Bounds 2 -180 179 Points: 360
RS_GRID| Bounds 3 -180 179 Points: 360
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 16
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 16
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 16
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 122.0 122 122
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 122.0 122 122
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 122.0 122 122
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -108 107 Points: 216
RS_GRID| Bounds 2 -108 107 Points: 216
RS_GRID| Bounds 3 -108 107 Points: 216
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 13
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 13
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 13
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 80.0 80 80
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 80.0 80 80
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 80.0 80 80
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -60 59 Points: 120
RS_GRID| Bounds 2 -60 59 Points: 120
RS_GRID| Bounds 3 -60 59 Points: 120
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -36 35 Points: 72
RS_GRID| Bounds 2 -36 35 Points: 72
RS_GRID| Bounds 3 -36 35 Points: 72
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 5
RS_GRID| Bounds 1 -20 19 Points: 40
RS_GRID| Bounds 2 -20 19 Points: 40
RS_GRID| Bounds 3 -20 19 Points: 40
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
DISTRIBUTION OF THE PARTICLES (ROWS)
Process row Number of particles Number of matrix rows
0 16 -1
1 16 -1
2 16 -1
3 16 -1
4 16 -1
5 16 -1
6 16 -1
7 16 -1
Sum 128 -1
DISTRIBUTION OF THE PARTICLES (COLUMNS)
Process col Number of particles Number of matrix columns
0 16 -1
1 16 -1
2 16 -1
3 16 -1
4 16 -1
5 16 -1
6 16 -1
7 16 -1
Sum 128 -1
MD| Molecular Dynamics Protocol
MD| Ensemble Type NVT
MD| Number of Time Steps 1000
MD| Time Step [fs] 0.50
MD| Temperature [K] 300.00
MD| Temperature tolerance [K] 0.00
MD| Print MD information every 1 step(s)
MD| File type Print frequency[steps] File names
MD| Coordinates 1 md-pos-1.xyz
MD| Velocities 1 md-vel-1.xyz
MD| Energies 1 md-1.ener
MD| Dump 20 md-1.restart
ROT| Rotational Analysis Info
ROT| Principal axes and moments of inertia in atomic units:
ROT| 1 2 3
ROT| EIGENVALUES 0.881614018E+09 0.947735070E+09 0.947735070E+09
ROT| X -0.577350269 -0.813939557 0.064568296
ROT| Y -0.577350269 0.351051994 -0.737176481
ROT| Z -0.577350269 0.462887563 0.672608185
ROT| Numer of Rotovibrational vectors: 6
Calculation of degrees of freedom
Number of atoms: 128
Number of Intramolecular constraints: 0
Number of Intermolecular constraints: 0
Invariants(translation + rotations): 3
Degrees of freedom: 381
Restraints Information
Number of Intramolecular restraints: 0
Number of Intermolecular restraints: 0
THERMOSTAT| Thermostat Info for PARTICLES
THERMOSTAT| Type of thermostat Canonical Sampling/Velocity Rescaling
THERMOSTAT| CSVR time constant [ fs] 10.00
THERMOSTAT| Initial Kinetic Energy 0.000000
THERMOSTAT| End of Thermostat Info for PARTICLES
************************** Velocities initialization **************************
Initial Temperature 300.00 K
COM velocity: -0.000000000000 -0.000000000000 -0.000000000000
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4224
Total number of matrix elements: 342144
Average number of particle pairs: 66
Maximum number of particle pairs: 84
Average number of matrix element: 5346
Maximum number of matrix elements: 6804
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4032
Percentage non-zero blocks: 48.84
Average number of blocks per CPU: 63
Maximum number of blocks per CPU: 76
Average number of matrix elements per CPU: 5113
Maximum number of matrix elements per CPU: 6166
Number of electrons: 1152
Number of occupied orbitals: 576
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Extrapolation method: initial_guess
*** WARNING in qs_initial_guess.F:262 :: User requested to restart the ***
*** wavefunction from the file named: md-RESTART.wfn. This file does not ***
*** exist. Please check the existence of the file or change properly the ***
*** value of the keyword WFN_RESTART_FILE_NAME. Calculation continues ***
*** using ATOMIC GUESS. ***
Atomic guess: The first density matrix is obtained in terms of atomic orbitals
and electronic configurations assigned to each atomic kind
Guess for atomic kind: Na
Electronic structure
Total number of core electrons 2.00
Total number of valence electrons 9.00
Total number of electrons 11.00
Multiplicity not specified
S [ 2.00] 2.00 1.00
P 6.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.646770 -46.678884739240
2 0.247273 -46.921116646210
3 0.618440E-03 -46.931632417140
4 0.350993E-04 -46.931632628011
5 0.462811E-06 -46.931632628353
Energy components [Hartree] Total Energy :: -46.931632628353
Band Energy :: -10.319183706582
Kinetic Energy :: 37.084526216052
Potential Energy :: -84.016158844405
Virial (-V/T) :: 2.265531406682
Core Energy :: -78.854643426095
XC Energy :: -6.849420840949
Coulomb Energy :: 38.772431638691
Total Pseudopotential Energy :: -115.970652372576
Local Pseudopotential Energy :: -110.013329451425
Nonlocal Pseudopotential Energy :: -5.957322921152
Confinement :: 0.314827304296
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -2.062722 -56.129514
2 0 1.000 -0.072017 -1.959672
1 1 6.000 -1.020287 -27.763428
Total Electron Density at R=0: 0.000429
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
1152 1152.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9201085262 0.0798914738
Core density on regular grids: 1151.9951513616 -0.0048486384
Total charge density on r-space grids: 0.0750428354
Total charge density g-space grids: 0.0750428354
1 NoMix/Diag. 0.10E+00 4.9 0.84490734 -6038.6454876815 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9196683429 0.0803316571
Core density on regular grids: 1151.9951513616 -0.0048486384
Total charge density on r-space grids: 0.0754830187
Total charge density g-space grids: 0.0754830187
2 Broy./Diag. 0.10E+00 6.8 0.00033891 -6032.2798132467 6.37E+00
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9149990213 0.0850009787
Core density on regular grids: 1151.9951513616 -0.0048486384
Total charge density on r-space grids: 0.0801523403
Total charge density g-space grids: 0.0801523403
3 Broy./Diag. 0.10E+00 7.6 0.00352748 -6038.1534857254 -5.87E+00
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9149852445 0.0850147555
Core density on regular grids: 1151.9951513616 -0.0048486384
Total charge density on r-space grids: 0.0801661171
Total charge density g-space grids: 0.0801661171
4 Broy./Diag. 0.10E+00 8.0 0.00011729 -6039.7572703995 -1.60E+00
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9154712617 0.0845287383
Core density on regular grids: 1151.9951513616 -0.0048486384
Total charge density on r-space grids: 0.0796800999
Total charge density g-space grids: 0.0796800999
5 Broy./Diag. 0.10E+00 8.7 0.00182433 -6038.8047633442 9.53E-01
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9155089563 0.0844910437
Core density on regular grids: 1151.9951513616 -0.0048486384
Total charge density on r-space grids: 0.0796424053
Total charge density g-space grids: 0.0796424053
6 Broy./Diag. 0.10E+00 9.4 0.00013810 -6038.0162945518 7.88E-01
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9156991551 0.0843008449
Core density on regular grids: 1151.9951513616 -0.0048486384
Total charge density on r-space grids: 0.0794522065
Total charge density g-space grids: 0.0794522065
7 Broy./Diag. 0.10E+00 10.5 0.00088270 -6037.8388431909 1.77E-01
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9157207042 0.0842792958
Core density on regular grids: 1151.9951513616 -0.0048486384
Total charge density on r-space grids: 0.0794306574
Total charge density g-space grids: 0.0794306574
8 Broy./Diag. 0.10E+00 11.9 0.00019359 -6037.6503349656 1.89E-01
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9157420790 0.0842579210
Core density on regular grids: 1151.9951513616 -0.0048486384
Total charge density on r-space grids: 0.0794092826
Total charge density g-space grids: 0.0794092826
9 Broy./Diag. 0.10E+00 12.8 0.00028348 -6037.5911684565 5.92E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9157356372 0.0842643628
Core density on regular grids: 1151.9951513616 -0.0048486384
Total charge density on r-space grids: 0.0794157244
Total charge density g-space grids: 0.0794157244
10 Broy./Diag. 0.10E+00 14.2 0.00000311 -6037.5515526487 3.96E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9157041076 0.0842958924
Core density on regular grids: 1151.9951513616 -0.0048486384
Total charge density on r-space grids: 0.0794472540
Total charge density g-space grids: 0.0794472540
11 Broy./Diag. 0.10E+00 14.2 0.00002540 -6037.5495306531 2.02E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9157046584 0.0842953416
Core density on regular grids: 1151.9951513616 -0.0048486384
Total charge density on r-space grids: 0.0794467032
Total charge density g-space grids: 0.0794467032
12 Broy./Diag. 0.10E+00 14.2 0.00000067 -6037.5445394722 4.99E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9157138615 0.0842861385
Core density on regular grids: 1151.9951513616 -0.0048486384
Total charge density on r-space grids: 0.0794375001
Total charge density g-space grids: 0.0794375001
13 Broy./Diag. 0.10E+00 14.2 0.00000534 -6037.5434759431 1.06E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9157138591 0.0842861409
Core density on regular grids: 1151.9951513616 -0.0048486384
Total charge density on r-space grids: 0.0794375024
Total charge density g-space grids: 0.0794375024
14 Broy./Diag. 0.10E+00 14.3 0.00000011 -6037.5426132640 8.63E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9157124260 0.0842875740
Core density on regular grids: 1151.9951513616 -0.0048486384
Total charge density on r-space grids: 0.0794389356
Total charge density g-space grids: 0.0794389356
15 Broy./Diag. 0.10E+00 14.2 0.00000055 -6037.5425647911 4.85E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9157123928 0.0842876072
Core density on regular grids: 1151.9951513616 -0.0048486384
Total charge density on r-space grids: 0.0794389688
Total charge density g-space grids: 0.0794389688
16 Broy./Diag. 0.10E+00 14.2 0.00000009 -6037.5424493873 1.15E-04
*** SCF run converged in 16 steps ***
Electronic density on regular grids: -1151.9157123928 0.0842876072
Core density on regular grids: 1151.9951513616 -0.0048486384
Total charge density on r-space grids: 0.0794389688
Total charge density g-space grids: 0.0794389688
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.70023629186380
Hartree energy: 3418.82619069620978
Exchange-correlation energy: -901.41758514753633
Electronic entropic energy: -0.02054634126975
Fermi energy: 0.04228964813841
Total energy: -6037.54244938731426
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.999746 0.000254
2 Na 1 9.000183 -0.000183
3 Na 1 8.999853 0.000147
4 Na 1 9.000140 -0.000140
5 Na 1 8.999848 0.000152
6 Na 1 9.000139 -0.000139
7 Na 1 8.999884 0.000116
8 Na 1 9.000018 -0.000018
9 Na 1 8.999853 0.000147
10 Na 1 9.000140 -0.000140
11 Na 1 8.999961 0.000039
12 Na 1 9.000098 -0.000098
13 Na 1 8.999955 0.000045
14 Na 1 9.000097 -0.000097
15 Na 1 8.999991 0.000009
16 Na 1 8.999975 0.000025
17 Na 1 8.999848 0.000152
18 Na 1 9.000139 -0.000139
19 Na 1 8.999955 0.000045
20 Na 1 9.000097 -0.000097
21 Na 1 8.999949 0.000051
22 Na 1 9.000096 -0.000096
23 Na 1 8.999985 0.000015
24 Na 1 8.999974 0.000026
25 Na 1 8.999884 0.000116
26 Na 1 9.000018 -0.000018
27 Na 1 8.999991 0.000009
28 Na 1 8.999975 0.000025
29 Na 1 8.999985 0.000015
30 Na 1 8.999974 0.000026
31 Na 1 9.000022 -0.000022
32 Na 1 8.999852 0.000148
33 Na 1 8.999853 0.000147
34 Na 1 9.000140 -0.000140
35 Na 1 8.999961 0.000039
36 Na 1 9.000098 -0.000098
37 Na 1 8.999955 0.000045
38 Na 1 9.000097 -0.000097
39 Na 1 8.999991 0.000009
40 Na 1 8.999975 0.000025
41 Na 1 8.999961 0.000039
42 Na 1 9.000098 -0.000098
43 Na 1 9.000067 -0.000067
44 Na 1 9.000055 -0.000055
45 Na 1 9.000061 -0.000061
46 Na 1 9.000054 -0.000054
47 Na 1 9.000097 -0.000097
48 Na 1 8.999932 0.000068
49 Na 1 8.999955 0.000045
50 Na 1 9.000097 -0.000097
51 Na 1 9.000061 -0.000061
52 Na 1 9.000054 -0.000054
53 Na 1 9.000056 -0.000056
54 Na 1 9.000053 -0.000053
55 Na 1 9.000092 -0.000092
56 Na 1 8.999931 0.000069
57 Na 1 8.999991 0.000009
58 Na 1 8.999975 0.000025
59 Na 1 9.000097 -0.000097
60 Na 1 8.999932 0.000068
61 Na 1 9.000092 -0.000092
62 Na 1 8.999931 0.000069
63 Na 1 9.000128 -0.000128
64 Na 1 8.999809 0.000191
65 Na 1 8.999848 0.000152
66 Na 1 9.000139 -0.000139
67 Na 1 8.999955 0.000045
68 Na 1 9.000097 -0.000097
69 Na 1 8.999949 0.000051
70 Na 1 9.000096 -0.000096
71 Na 1 8.999985 0.000015
72 Na 1 8.999974 0.000026
73 Na 1 8.999955 0.000045
74 Na 1 9.000097 -0.000097
75 Na 1 9.000061 -0.000061
76 Na 1 9.000054 -0.000054
77 Na 1 9.000056 -0.000056
78 Na 1 9.000053 -0.000053
79 Na 1 9.000092 -0.000092
80 Na 1 8.999931 0.000069
81 Na 1 8.999949 0.000051
82 Na 1 9.000096 -0.000096
83 Na 1 9.000056 -0.000056
84 Na 1 9.000053 -0.000053
85 Na 1 9.000050 -0.000050
86 Na 1 9.000052 -0.000052
87 Na 1 9.000086 -0.000086
88 Na 1 8.999931 0.000069
89 Na 1 8.999985 0.000015
90 Na 1 8.999974 0.000026
91 Na 1 9.000092 -0.000092
92 Na 1 8.999931 0.000069
93 Na 1 9.000086 -0.000086
94 Na 1 8.999931 0.000069
95 Na 1 9.000122 -0.000122
96 Na 1 8.999809 0.000191
97 Na 1 8.999884 0.000116
98 Na 1 9.000018 -0.000018
99 Na 1 8.999991 0.000009
100 Na 1 8.999975 0.000025
101 Na 1 8.999985 0.000015
102 Na 1 8.999974 0.000026
103 Na 1 9.000022 -0.000022
104 Na 1 8.999852 0.000148
105 Na 1 8.999991 0.000009
106 Na 1 8.999975 0.000025
107 Na 1 9.000097 -0.000097
108 Na 1 8.999932 0.000068
109 Na 1 9.000092 -0.000092
110 Na 1 8.999931 0.000069
111 Na 1 9.000128 -0.000128
112 Na 1 8.999809 0.000191
113 Na 1 8.999985 0.000015
114 Na 1 8.999974 0.000026
115 Na 1 9.000092 -0.000092
116 Na 1 8.999931 0.000069
117 Na 1 9.000086 -0.000086
118 Na 1 8.999931 0.000069
119 Na 1 9.000122 -0.000122
120 Na 1 8.999809 0.000191
121 Na 1 9.000022 -0.000022
122 Na 1 8.999852 0.000148
123 Na 1 9.000128 -0.000128
124 Na 1 8.999809 0.000191
125 Na 1 9.000122 -0.000122
126 Na 1 8.999809 0.000191
127 Na 1 9.000159 -0.000159
128 Na 1 8.999686 0.000314
# Total charge 1152.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.003 -0.003
2 Na 1 9.000 9.003 -0.003
3 Na 1 9.000 9.003 -0.003
4 Na 1 9.000 9.003 -0.003
5 Na 1 9.000 9.003 -0.003
6 Na 1 9.000 9.003 -0.003
7 Na 1 9.000 9.003 -0.003
8 Na 1 9.000 9.003 -0.003
9 Na 1 9.000 9.003 -0.003
10 Na 1 9.000 9.003 -0.003
11 Na 1 9.000 9.003 -0.003
12 Na 1 9.000 9.003 -0.003
13 Na 1 9.000 9.003 -0.003
14 Na 1 9.000 9.003 -0.003
15 Na 1 9.000 9.003 -0.003
16 Na 1 9.000 9.003 -0.003
17 Na 1 9.000 9.003 -0.003
18 Na 1 9.000 9.003 -0.003
19 Na 1 9.000 9.003 -0.003
20 Na 1 9.000 9.003 -0.003
21 Na 1 9.000 9.003 -0.003
22 Na 1 9.000 9.003 -0.003
23 Na 1 9.000 9.003 -0.003
24 Na 1 9.000 9.003 -0.003
25 Na 1 9.000 9.003 -0.003
26 Na 1 9.000 9.003 -0.003
27 Na 1 9.000 9.003 -0.003
28 Na 1 9.000 9.003 -0.003
29 Na 1 9.000 9.003 -0.003
30 Na 1 9.000 9.003 -0.003
31 Na 1 9.000 9.003 -0.003
32 Na 1 9.000 9.003 -0.003
33 Na 1 9.000 9.003 -0.003
34 Na 1 9.000 9.003 -0.003
35 Na 1 9.000 9.003 -0.003
36 Na 1 9.000 9.003 -0.003
37 Na 1 9.000 9.003 -0.003
38 Na 1 9.000 9.003 -0.003
39 Na 1 9.000 9.003 -0.003
40 Na 1 9.000 9.003 -0.003
41 Na 1 9.000 9.003 -0.003
42 Na 1 9.000 9.003 -0.003
43 Na 1 9.000 9.003 -0.003
44 Na 1 9.000 9.003 -0.003
45 Na 1 9.000 9.003 -0.003
46 Na 1 9.000 9.003 -0.003
47 Na 1 9.000 9.003 -0.003
48 Na 1 9.000 9.003 -0.003
49 Na 1 9.000 9.003 -0.003
50 Na 1 9.000 9.003 -0.003
51 Na 1 9.000 9.003 -0.003
52 Na 1 9.000 9.003 -0.003
53 Na 1 9.000 9.003 -0.003
54 Na 1 9.000 9.003 -0.003
55 Na 1 9.000 9.003 -0.003
56 Na 1 9.000 9.003 -0.003
57 Na 1 9.000 9.003 -0.003
58 Na 1 9.000 9.003 -0.003
59 Na 1 9.000 9.003 -0.003
60 Na 1 9.000 9.003 -0.003
61 Na 1 9.000 9.003 -0.003
62 Na 1 9.000 9.003 -0.003
63 Na 1 9.000 9.003 -0.003
64 Na 1 9.000 9.003 -0.003
65 Na 1 9.000 9.003 -0.003
66 Na 1 9.000 9.003 -0.003
67 Na 1 9.000 9.003 -0.003
68 Na 1 9.000 9.003 -0.003
69 Na 1 9.000 9.003 -0.003
70 Na 1 9.000 9.003 -0.003
71 Na 1 9.000 9.003 -0.003
72 Na 1 9.000 9.003 -0.003
73 Na 1 9.000 9.003 -0.003
74 Na 1 9.000 9.003 -0.003
75 Na 1 9.000 9.003 -0.003
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.003 -0.003
78 Na 1 9.000 9.003 -0.003
79 Na 1 9.000 9.003 -0.003
80 Na 1 9.000 9.003 -0.003
81 Na 1 9.000 9.003 -0.003
82 Na 1 9.000 9.003 -0.003
83 Na 1 9.000 9.003 -0.003
84 Na 1 9.000 9.003 -0.003
85 Na 1 9.000 9.003 -0.003
86 Na 1 9.000 9.003 -0.003
87 Na 1 9.000 9.003 -0.003
88 Na 1 9.000 9.003 -0.003
89 Na 1 9.000 9.003 -0.003
90 Na 1 9.000 9.003 -0.003
91 Na 1 9.000 9.003 -0.003
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.003 -0.003
94 Na 1 9.000 9.003 -0.003
95 Na 1 9.000 9.003 -0.003
96 Na 1 9.000 9.003 -0.003
97 Na 1 9.000 9.003 -0.003
98 Na 1 9.000 9.003 -0.003
99 Na 1 9.000 9.003 -0.003
100 Na 1 9.000 9.003 -0.003
101 Na 1 9.000 9.003 -0.003
102 Na 1 9.000 9.003 -0.003
103 Na 1 9.000 9.003 -0.003
104 Na 1 9.000 9.003 -0.003
105 Na 1 9.000 9.003 -0.003
106 Na 1 9.000 9.003 -0.003
107 Na 1 9.000 9.003 -0.003
108 Na 1 9.000 9.003 -0.003
109 Na 1 9.000 9.003 -0.003
110 Na 1 9.000 9.003 -0.003
111 Na 1 9.000 9.003 -0.003
112 Na 1 9.000 9.003 -0.003
113 Na 1 9.000 9.003 -0.003
114 Na 1 9.000 9.003 -0.003
115 Na 1 9.000 9.003 -0.003
116 Na 1 9.000 9.003 -0.003
117 Na 1 9.000 9.003 -0.003
118 Na 1 9.000 9.003 -0.003
119 Na 1 9.000 9.003 -0.003
120 Na 1 9.000 9.003 -0.003
121 Na 1 9.000 9.003 -0.003
122 Na 1 9.000 9.003 -0.003
123 Na 1 9.000 9.003 -0.003
124 Na 1 9.000 9.003 -0.003
125 Na 1 9.000 9.003 -0.003
126 Na 1 9.000 9.003 -0.003
127 Na 1 9.000 9.003 -0.003
128 Na 1 9.000 9.003 -0.003
Total Charge -0.428
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9157124333 0.0842875667
Core density on regular grids: 1151.9951513616 -0.0048486384
Total charge density on r-space grids: 0.0794389283
Total charge density g-space grids: 0.0794389283
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.542633368042516
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na 0.00651600 0.00651600 0.00651600
2 1 Na 0.00634089 0.00634089 0.00634089
3 1 Na 0.00648393 0.00648393 0.00627916
4 1 Na 0.00631172 0.00631172 0.00613455
5 1 Na 0.00645260 0.00645260 0.00606071
6 1 Na 0.00628195 0.00628195 0.00591990
7 1 Na 0.00642221 0.00642221 0.00586449
8 1 Na 0.00625261 0.00625261 0.00570195
9 1 Na 0.00648393 0.00627916 0.00648393
10 1 Na 0.00631172 0.00613455 0.00631172
11 1 Na 0.00645197 0.00624981 0.00624981
12 1 Na 0.00628035 0.00610679 0.00610679
13 1 Na 0.00642077 0.00622215 0.00603061
14 1 Na 0.00625117 0.00607998 0.00589238
15 1 Na 0.00639049 0.00619394 0.00583622
16 1 Na 0.00622195 0.00605216 0.00567386
17 1 Na 0.00645260 0.00606071 0.00645260
18 1 Na 0.00628195 0.00591990 0.00628195
19 1 Na 0.00642077 0.00603061 0.00622215
20 1 Na 0.00625117 0.00589238 0.00607998
21 1 Na 0.00638967 0.00600416 0.00600416
22 1 Na 0.00622179 0.00586522 0.00586522
23 1 Na 0.00635951 0.00597816 0.00580800
24 1 Na 0.00619277 0.00583942 0.00564750
25 1 Na 0.00642221 0.00586449 0.00642221
26 1 Na 0.00625261 0.00570195 0.00625261
27 1 Na 0.00639049 0.00583622 0.00619394
28 1 Na 0.00622195 0.00567386 0.00605216
29 1 Na 0.00635951 0.00580800 0.00597816
30 1 Na 0.00619277 0.00564750 0.00583942
31 1 Na 0.00632946 0.00578299 0.00578299
32 1 Na 0.00616401 0.00562512 0.00562512
33 1 Na 0.00627916 0.00648393 0.00648393
34 1 Na 0.00613455 0.00631172 0.00631172
35 1 Na 0.00624981 0.00645197 0.00624981
36 1 Na 0.00610679 0.00628035 0.00610679
37 1 Na 0.00622215 0.00642077 0.00603061
38 1 Na 0.00607998 0.00625117 0.00589238
39 1 Na 0.00619394 0.00639049 0.00583622
40 1 Na 0.00605216 0.00622195 0.00567386
41 1 Na 0.00624981 0.00624981 0.00645197
42 1 Na 0.00610679 0.00610679 0.00628035
43 1 Na 0.00621983 0.00621983 0.00621983
44 1 Na 0.00607816 0.00607816 0.00607816
45 1 Na 0.00619107 0.00619107 0.00600171
46 1 Na 0.00605113 0.00605113 0.00586459
47 1 Na 0.00616338 0.00616338 0.00580769
48 1 Na 0.00602287 0.00602287 0.00564494
49 1 Na 0.00622215 0.00603061 0.00642077
50 1 Na 0.00607998 0.00589238 0.00625117
51 1 Na 0.00619107 0.00600171 0.00619107
52 1 Na 0.00605113 0.00586459 0.00605113
53 1 Na 0.00616209 0.00597503 0.00597503
54 1 Na 0.00602162 0.00583688 0.00583688
55 1 Na 0.00613349 0.00594813 0.00577857
56 1 Na 0.00599498 0.00581136 0.00562029
57 1 Na 0.00619394 0.00583622 0.00639049
58 1 Na 0.00605216 0.00567386 0.00622195
59 1 Na 0.00616338 0.00580769 0.00616338
60 1 Na 0.00602287 0.00564494 0.00602287
61 1 Na 0.00613349 0.00577857 0.00594813
62 1 Na 0.00599498 0.00562029 0.00581136
63 1 Na 0.00610509 0.00575249 0.00575249
64 1 Na 0.00596838 0.00559899 0.00559899
65 1 Na 0.00606071 0.00645260 0.00645260
66 1 Na 0.00591990 0.00628195 0.00628195
67 1 Na 0.00603061 0.00642077 0.00622215
68 1 Na 0.00589238 0.00625117 0.00607998
69 1 Na 0.00600416 0.00638967 0.00600416
70 1 Na 0.00586522 0.00622179 0.00586522
71 1 Na 0.00597816 0.00635951 0.00580800
72 1 Na 0.00583942 0.00619277 0.00564750
73 1 Na 0.00603061 0.00622215 0.00642077
74 1 Na 0.00589238 0.00607998 0.00625117
75 1 Na 0.00600171 0.00619107 0.00619107
76 1 Na 0.00586459 0.00605113 0.00605113
77 1 Na 0.00597503 0.00616209 0.00597503
78 1 Na 0.00583688 0.00602162 0.00583688
79 1 Na 0.00594813 0.00613349 0.00577857
80 1 Na 0.00581136 0.00599498 0.00562029
81 1 Na 0.00600416 0.00600416 0.00638967
82 1 Na 0.00586522 0.00586522 0.00622179
83 1 Na 0.00597503 0.00597503 0.00616209
84 1 Na 0.00583688 0.00583688 0.00602162
85 1 Na 0.00594775 0.00594775 0.00594775
86 1 Na 0.00580947 0.00580947 0.00580947
87 1 Na 0.00591950 0.00591950 0.00575190
88 1 Na 0.00578549 0.00578549 0.00559602
89 1 Na 0.00597816 0.00580800 0.00635951
90 1 Na 0.00583942 0.00564750 0.00619277
91 1 Na 0.00594813 0.00577857 0.00613349
92 1 Na 0.00581136 0.00562029 0.00599498
93 1 Na 0.00591950 0.00575190 0.00591950
94 1 Na 0.00578549 0.00559602 0.00578549
95 1 Na 0.00589335 0.00572666 0.00572666
96 1 Na 0.00576134 0.00557402 0.00557402
97 1 Na 0.00586449 0.00642221 0.00642221
98 1 Na 0.00570195 0.00625261 0.00625261
99 1 Na 0.00583622 0.00639049 0.00619394
100 1 Na 0.00567386 0.00622195 0.00605216
101 1 Na 0.00580800 0.00635951 0.00597816
102 1 Na 0.00564750 0.00619277 0.00583942
103 1 Na 0.00578299 0.00632946 0.00578299
104 1 Na 0.00562512 0.00616401 0.00562512
105 1 Na 0.00583622 0.00619394 0.00639049
106 1 Na 0.00567386 0.00605216 0.00622195
107 1 Na 0.00580769 0.00616338 0.00616338
108 1 Na 0.00564494 0.00602287 0.00602287
109 1 Na 0.00577857 0.00613349 0.00594813
110 1 Na 0.00562029 0.00599498 0.00581136
111 1 Na 0.00575249 0.00610509 0.00575249
112 1 Na 0.00559899 0.00596838 0.00559899
113 1 Na 0.00580800 0.00597816 0.00635951
114 1 Na 0.00564750 0.00583942 0.00619277
115 1 Na 0.00577857 0.00594813 0.00613349
116 1 Na 0.00562029 0.00581136 0.00599498
117 1 Na 0.00575190 0.00591950 0.00591950
118 1 Na 0.00559602 0.00578549 0.00578549
119 1 Na 0.00572666 0.00589335 0.00572666
120 1 Na 0.00557402 0.00576134 0.00557402
121 1 Na 0.00578299 0.00578299 0.00632946
122 1 Na 0.00562512 0.00562512 0.00616401
123 1 Na 0.00575249 0.00575249 0.00610509
124 1 Na 0.00559899 0.00559899 0.00596838
125 1 Na 0.00572666 0.00572666 0.00589335
126 1 Na 0.00557402 0.00557402 0.00576134
127 1 Na 0.00570377 0.00570377 0.00570377
128 1 Na 0.00555283 0.00555283 0.00555283
SUM OF ATOMIC FORCES 0.77017441 0.77017441 0.77017441 1.33398121
MD_ENERGIES| Initialization proceeding
******************************** GO CP2K GO! **********************************
INITIAL POTENTIAL ENERGY[hartree] = -0.603754263337E+04
INITIAL KINETIC ENERGY[hartree] = 0.180983496869E+00
INITIAL TEMPERATURE[K] = 300.000
INITIAL VOLUME[bohr^3] = 0.340995350469E+05
INITIAL CELL LNTHS[bohr] = 0.3242770E+02 0.3242770E+02 0.3242770E+02
INITIAL CELL ANGLS[deg] = 0.9000000E+02 0.9000000E+02 0.9000000E+02
******************************** GO CP2K GO! **********************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4224
Total number of matrix elements: 342144
Average number of particle pairs: 66
Maximum number of particle pairs: 84
Average number of matrix element: 5346
Maximum number of matrix elements: 6804
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4032
Percentage non-zero blocks: 48.84
Average number of blocks per CPU: 63
Maximum number of blocks per CPU: 76
Average number of matrix elements per CPU: 5113
Maximum number of matrix elements per CPU: 6166
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 0
B(1) = 1.000000
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9171100932 0.0828899068
Core density on regular grids: 1151.9950543898 -0.0049456102
Total charge density on r-space grids: 0.0779442966
Total charge density g-space grids: 0.0779442966
1 Broy./Diag. 0.10E+00 4.7 0.00563836 -6037.5439544622 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9171101536 0.0828898464
Core density on regular grids: 1151.9950543898 -0.0049456102
Total charge density on r-space grids: 0.0779442362
Total charge density g-space grids: 0.0779442362
2 Broy./Diag. 0.10E+00 6.8 0.00009295 -6037.5451474997 -1.19E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9171105734 0.0828894266
Core density on regular grids: 1151.9950543898 -0.0049456102
Total charge density on r-space grids: 0.0779438164
Total charge density g-space grids: 0.0779438164
3 Broy./Diag. 0.10E+00 7.7 0.00058843 -6037.5452305642 -8.31E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9171106720 0.0828893280
Core density on regular grids: 1151.9950543898 -0.0049456102
Total charge density on r-space grids: 0.0779437178
Total charge density g-space grids: 0.0779437178
4 Broy./Diag. 0.10E+00 8.2 0.00012466 -6037.5452924267 -6.19E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9171107938 0.0828892062
Core density on regular grids: 1151.9950543898 -0.0049456102
Total charge density on r-space grids: 0.0779435960
Total charge density g-space grids: 0.0779435960
5 Broy./Diag. 0.10E+00 8.8 0.00017685 -6037.5453382662 -4.58E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9171107814 0.0828892186
Core density on regular grids: 1151.9950543898 -0.0049456102
Total charge density on r-space grids: 0.0779436084
Total charge density g-space grids: 0.0779436084
6 Broy./Diag. 0.10E+00 9.5 0.00004863 -6037.5453621936 -2.39E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9171107278 0.0828892722
Core density on regular grids: 1151.9950543898 -0.0049456102
Total charge density on r-space grids: 0.0779436620
Total charge density g-space grids: 0.0779436620
7 Broy./Diag. 0.10E+00 10.4 0.00017195 -6037.5453685340 -6.34E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9171107287 0.0828892713
Core density on regular grids: 1151.9950543898 -0.0049456102
Total charge density on r-space grids: 0.0779436611
Total charge density g-space grids: 0.0779436611
8 Broy./Diag. 0.10E+00 11.6 0.00001126 -6037.5453700784 -1.54E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9171107367 0.0828892633
Core density on regular grids: 1151.9950543898 -0.0049456102
Total charge density on r-space grids: 0.0779436531
Total charge density g-space grids: 0.0779436531
9 Broy./Diag. 0.10E+00 12.9 0.00005389 -6037.5453669345 3.14E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9171107374 0.0828892626
Core density on regular grids: 1151.9950543898 -0.0049456102
Total charge density on r-space grids: 0.0779436524
Total charge density g-space grids: 0.0779436524
10 Broy./Diag. 0.10E+00 14.2 0.00000251 -6037.5453603924 6.54E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9171107411 0.0828892589
Core density on regular grids: 1151.9950543898 -0.0049456102
Total charge density on r-space grids: 0.0779436487
Total charge density g-space grids: 0.0779436487
11 Broy./Diag. 0.10E+00 14.3 0.00001546 -6037.5453582149 2.18E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9171107407 0.0828892593
Core density on regular grids: 1151.9950543898 -0.0049456102
Total charge density on r-space grids: 0.0779436491
Total charge density g-space grids: 0.0779436491
12 Broy./Diag. 0.10E+00 14.3 0.00000115 -6037.5453563638 1.85E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9171107378 0.0828892622
Core density on regular grids: 1151.9950543898 -0.0049456102
Total charge density on r-space grids: 0.0779436520
Total charge density g-space grids: 0.0779436520
13 Broy./Diag. 0.10E+00 14.3 0.00000747 -6037.5453566881 -3.24E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9171107379 0.0828892621
Core density on regular grids: 1151.9950543898 -0.0049456102
Total charge density on r-space grids: 0.0779436519
Total charge density g-space grids: 0.0779436519
14 Broy./Diag. 0.10E+00 14.3 0.00000067 -6037.5453574555 -7.67E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9171107385 0.0828892615
Core density on regular grids: 1151.9950543898 -0.0049456102
Total charge density on r-space grids: 0.0779436513
Total charge density g-space grids: 0.0779436513
15 Broy./Diag. 0.10E+00 14.4 0.00000334 -6037.5453578958 -4.40E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9171107387 0.0828892613
Core density on regular grids: 1151.9950543898 -0.0049456102
Total charge density on r-space grids: 0.0779436511
Total charge density g-space grids: 0.0779436511
16 Broy./Diag. 0.10E+00 14.9 0.00000091 -6037.5453582726 -3.77E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9171107388 0.0828892612
Core density on regular grids: 1151.9950543898 -0.0049456102
Total charge density on r-space grids: 0.0779436510
Total charge density g-space grids: 0.0779436510
17 Broy./Diag. 0.10E+00 14.3 0.00000089 -6037.5453582810 -8.39E-09
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9171107387 0.0828892613
Core density on regular grids: 1151.9950543898 -0.0049456102
Total charge density on r-space grids: 0.0779436511
Total charge density g-space grids: 0.0779436511
18 Broy./Diag. 0.10E+00 14.3 0.00000035 -6037.5453581967 8.43E-08
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9171107387 0.0828892613
Core density on regular grids: 1151.9950543898 -0.0049456102
Total charge density on r-space grids: 0.0779436511
Total charge density g-space grids: 0.0779436511
19 Broy./Diag. 0.10E+00 14.3 0.00000033 -6037.5453580439 1.53E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9171107387 0.0828892613
Core density on regular grids: 1151.9950543898 -0.0049456102
Total charge density on r-space grids: 0.0779436511
Total charge density g-space grids: 0.0779436511
20 Broy./Diag. 0.10E+00 14.3 0.00000006 -6037.5453579809 6.31E-08
*** SCF run converged in 20 steps ***
Electronic density on regular grids: -1151.9171107387 0.0828892613
Core density on regular grids: 1151.9950543898 -0.0049456102
Total charge density on r-space grids: 0.0779436511
Total charge density g-space grids: 0.0779436511
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.70031148568296
Hartree energy: 3418.82422928859341
Exchange-correlation energy: -901.41860860145539
Electronic entropic energy: -0.02054526710426
Fermi energy: 0.04228935011273
Total energy: -6037.54535798085180
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.999642 0.000358
2 Na 1 9.000248 -0.000248
3 Na 1 8.999748 0.000252
4 Na 1 9.000150 -0.000150
5 Na 1 8.999522 0.000478
6 Na 1 9.000273 -0.000273
7 Na 1 8.999547 0.000453
8 Na 1 9.000091 -0.000091
9 Na 1 9.000019 -0.000019
10 Na 1 8.999914 0.000086
11 Na 1 9.000269 -0.000269
12 Na 1 9.000066 -0.000066
13 Na 1 9.000165 -0.000165
14 Na 1 8.999722 0.000278
15 Na 1 9.000009 -0.000009
16 Na 1 8.999897 0.000103
17 Na 1 8.999694 0.000306
18 Na 1 9.000269 -0.000269
19 Na 1 8.999916 0.000084
20 Na 1 9.000075 -0.000075
21 Na 1 8.999956 0.000044
22 Na 1 8.999919 0.000081
23 Na 1 8.999725 0.000275
24 Na 1 9.000136 -0.000136
25 Na 1 8.999772 0.000228
26 Na 1 9.000146 -0.000146
27 Na 1 8.999851 0.000149
28 Na 1 9.000036 -0.000036
29 Na 1 8.999880 0.000120
30 Na 1 8.999926 0.000074
31 Na 1 8.999880 0.000120
32 Na 1 8.999871 0.000129
33 Na 1 8.999710 0.000290
34 Na 1 8.999870 0.000130
35 Na 1 8.999803 0.000197
36 Na 1 8.999974 0.000026
37 Na 1 8.999991 0.000009
38 Na 1 8.999923 0.000077
39 Na 1 9.000201 -0.000201
40 Na 1 8.999786 0.000214
41 Na 1 8.999938 0.000062
42 Na 1 9.000289 -0.000289
43 Na 1 9.000204 -0.000204
44 Na 1 9.000198 -0.000198
45 Na 1 9.000041 -0.000041
46 Na 1 9.000191 -0.000191
47 Na 1 8.999999 0.000001
48 Na 1 9.000195 -0.000195
49 Na 1 8.999752 0.000248
50 Na 1 9.000106 -0.000106
51 Na 1 9.000324 -0.000324
52 Na 1 9.000005 -0.000005
53 Na 1 9.000124 -0.000124
54 Na 1 8.999943 0.000057
55 Na 1 9.000161 -0.000161
56 Na 1 9.000043 -0.000043
57 Na 1 9.000176 -0.000176
58 Na 1 8.999988 0.000012
59 Na 1 8.999975 0.000025
60 Na 1 8.999976 0.000024
61 Na 1 9.000178 -0.000178
62 Na 1 8.999947 0.000053
63 Na 1 9.000349 -0.000349
64 Na 1 8.999575 0.000425
65 Na 1 8.999950 0.000050
66 Na 1 9.000103 -0.000103
67 Na 1 8.999959 0.000041
68 Na 1 9.000009 -0.000009
69 Na 1 8.999875 0.000125
70 Na 1 8.999983 0.000017
71 Na 1 9.000243 -0.000243
72 Na 1 8.999853 0.000147
73 Na 1 9.000139 -0.000139
74 Na 1 9.000141 -0.000141
75 Na 1 9.000123 -0.000123
76 Na 1 9.000271 -0.000271
77 Na 1 8.999821 0.000179
78 Na 1 9.000185 -0.000185
79 Na 1 9.000249 -0.000249
80 Na 1 9.000082 -0.000082
81 Na 1 8.999784 0.000216
82 Na 1 8.999888 0.000112
83 Na 1 9.000048 -0.000048
84 Na 1 8.999995 0.000005
85 Na 1 8.999935 0.000065
86 Na 1 8.999967 0.000033
87 Na 1 8.999970 0.000030
88 Na 1 8.999926 0.000074
89 Na 1 8.999765 0.000235
90 Na 1 9.000198 -0.000198
91 Na 1 9.000052 -0.000052
92 Na 1 9.000083 -0.000083
93 Na 1 8.999990 0.000010
94 Na 1 9.000014 -0.000014
95 Na 1 9.000173 -0.000173
96 Na 1 8.999612 0.000388
97 Na 1 9.000009 -0.000009
98 Na 1 8.999985 0.000015
99 Na 1 8.999732 0.000268
100 Na 1 9.000105 -0.000105
101 Na 1 8.999950 0.000050
102 Na 1 9.000069 -0.000069
103 Na 1 8.999906 0.000094
104 Na 1 8.999825 0.000175
105 Na 1 9.000150 -0.000150
106 Na 1 8.999779 0.000221
107 Na 1 9.000131 -0.000131
108 Na 1 9.000042 -0.000042
109 Na 1 8.999998 0.000002
110 Na 1 8.999777 0.000223
111 Na 1 9.000431 -0.000431
112 Na 1 8.999811 0.000189
113 Na 1 8.999812 0.000188
114 Na 1 9.000053 -0.000053
115 Na 1 9.000048 -0.000048
116 Na 1 8.999976 0.000024
117 Na 1 9.000324 -0.000324
118 Na 1 8.999983 0.000017
119 Na 1 9.000172 -0.000172
120 Na 1 8.999972 0.000028
121 Na 1 9.000061 -0.000061
122 Na 1 9.000039 -0.000039
123 Na 1 9.000239 -0.000239
124 Na 1 8.999910 0.000090
125 Na 1 9.000312 -0.000312
126 Na 1 8.999693 0.000307
127 Na 1 9.000399 -0.000399
128 Na 1 8.999653 0.000347
# Total charge 1152.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.003 -0.003
2 Na 1 9.000 9.003 -0.003
3 Na 1 9.000 9.003 -0.003
4 Na 1 9.000 9.003 -0.003
5 Na 1 9.000 9.003 -0.003
6 Na 1 9.000 9.003 -0.003
7 Na 1 9.000 9.003 -0.003
8 Na 1 9.000 9.003 -0.003
9 Na 1 9.000 9.003 -0.003
10 Na 1 9.000 9.003 -0.003
11 Na 1 9.000 9.003 -0.003
12 Na 1 9.000 9.003 -0.003
13 Na 1 9.000 9.003 -0.003
14 Na 1 9.000 9.003 -0.003
15 Na 1 9.000 9.003 -0.003
16 Na 1 9.000 9.003 -0.003
17 Na 1 9.000 9.003 -0.003
18 Na 1 9.000 9.003 -0.003
19 Na 1 9.000 9.003 -0.003
20 Na 1 9.000 9.003 -0.003
21 Na 1 9.000 9.003 -0.003
22 Na 1 9.000 9.003 -0.003
23 Na 1 9.000 9.003 -0.003
24 Na 1 9.000 9.003 -0.003
25 Na 1 9.000 9.003 -0.003
26 Na 1 9.000 9.003 -0.003
27 Na 1 9.000 9.003 -0.003
28 Na 1 9.000 9.003 -0.003
29 Na 1 9.000 9.003 -0.003
30 Na 1 9.000 9.003 -0.003
31 Na 1 9.000 9.003 -0.003
32 Na 1 9.000 9.003 -0.003
33 Na 1 9.000 9.003 -0.003
34 Na 1 9.000 9.003 -0.003
35 Na 1 9.000 9.003 -0.003
36 Na 1 9.000 9.003 -0.003
37 Na 1 9.000 9.003 -0.003
38 Na 1 9.000 9.003 -0.003
39 Na 1 9.000 9.003 -0.003
40 Na 1 9.000 9.003 -0.003
41 Na 1 9.000 9.003 -0.003
42 Na 1 9.000 9.003 -0.003
43 Na 1 9.000 9.003 -0.003
44 Na 1 9.000 9.003 -0.003
45 Na 1 9.000 9.003 -0.003
46 Na 1 9.000 9.003 -0.003
47 Na 1 9.000 9.003 -0.003
48 Na 1 9.000 9.003 -0.003
49 Na 1 9.000 9.003 -0.003
50 Na 1 9.000 9.003 -0.003
51 Na 1 9.000 9.003 -0.003
52 Na 1 9.000 9.003 -0.003
53 Na 1 9.000 9.003 -0.003
54 Na 1 9.000 9.003 -0.003
55 Na 1 9.000 9.003 -0.003
56 Na 1 9.000 9.003 -0.003
57 Na 1 9.000 9.003 -0.003
58 Na 1 9.000 9.003 -0.003
59 Na 1 9.000 9.003 -0.003
60 Na 1 9.000 9.003 -0.003
61 Na 1 9.000 9.003 -0.003
62 Na 1 9.000 9.003 -0.003
63 Na 1 9.000 9.003 -0.003
64 Na 1 9.000 9.003 -0.003
65 Na 1 9.000 9.003 -0.003
66 Na 1 9.000 9.003 -0.003
67 Na 1 9.000 9.003 -0.003
68 Na 1 9.000 9.003 -0.003
69 Na 1 9.000 9.003 -0.003
70 Na 1 9.000 9.003 -0.003
71 Na 1 9.000 9.003 -0.003
72 Na 1 9.000 9.003 -0.003
73 Na 1 9.000 9.003 -0.003
74 Na 1 9.000 9.003 -0.003
75 Na 1 9.000 9.003 -0.003
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.003 -0.003
78 Na 1 9.000 9.003 -0.003
79 Na 1 9.000 9.003 -0.003
80 Na 1 9.000 9.003 -0.003
81 Na 1 9.000 9.003 -0.003
82 Na 1 9.000 9.003 -0.003
83 Na 1 9.000 9.003 -0.003
84 Na 1 9.000 9.003 -0.003
85 Na 1 9.000 9.003 -0.003
86 Na 1 9.000 9.003 -0.003
87 Na 1 9.000 9.003 -0.003
88 Na 1 9.000 9.003 -0.003
89 Na 1 9.000 9.003 -0.003
90 Na 1 9.000 9.003 -0.003
91 Na 1 9.000 9.003 -0.003
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.003 -0.003
94 Na 1 9.000 9.003 -0.003
95 Na 1 9.000 9.003 -0.003
96 Na 1 9.000 9.003 -0.003
97 Na 1 9.000 9.003 -0.003
98 Na 1 9.000 9.003 -0.003
99 Na 1 9.000 9.003 -0.003
100 Na 1 9.000 9.003 -0.003
101 Na 1 9.000 9.003 -0.003
102 Na 1 9.000 9.003 -0.003
103 Na 1 9.000 9.003 -0.003
104 Na 1 9.000 9.003 -0.003
105 Na 1 9.000 9.003 -0.003
106 Na 1 9.000 9.003 -0.003
107 Na 1 9.000 9.003 -0.003
108 Na 1 9.000 9.003 -0.003
109 Na 1 9.000 9.003 -0.003
110 Na 1 9.000 9.003 -0.003
111 Na 1 9.000 9.003 -0.003
112 Na 1 9.000 9.003 -0.003
113 Na 1 9.000 9.003 -0.003
114 Na 1 9.000 9.003 -0.003
115 Na 1 9.000 9.003 -0.003
116 Na 1 9.000 9.003 -0.003
117 Na 1 9.000 9.003 -0.003
118 Na 1 9.000 9.003 -0.003
119 Na 1 9.000 9.003 -0.003
120 Na 1 9.000 9.003 -0.003
121 Na 1 9.000 9.003 -0.003
122 Na 1 9.000 9.003 -0.003
123 Na 1 9.000 9.003 -0.003
124 Na 1 9.000 9.003 -0.003
125 Na 1 9.000 9.003 -0.003
126 Na 1 9.000 9.003 -0.003
127 Na 1 9.000 9.003 -0.003
128 Na 1 9.000 9.003 -0.003
Total Charge -0.430
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9171107387 0.0828892613
Core density on regular grids: 1151.9950543898 -0.0049456102
Total charge density on r-space grids: 0.0779436511
Total charge density g-space grids: 0.0779436511
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.545358027714428
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na 0.00543339 -0.00582159 -0.00616505
2 1 Na 0.00599183 -0.00636815 -0.00632531
3 1 Na -0.00615882 -0.00602710 -0.00604281
4 1 Na 0.00499505 -0.00557256 0.00547151
5 1 Na 0.00526109 -0.00586956 0.00570544
6 1 Na 0.00574723 -0.00599779 0.00503493
7 1 Na 0.00628187 -0.00598885 0.00529777
8 1 Na -0.00559905 -0.00581549 0.00598064
9 1 Na -0.00564550 0.00552052 -0.00575061
10 1 Na -0.00629854 0.00493364 -0.00610561
11 1 Na -0.00607693 0.00520373 -0.00613477
12 1 Na 0.00574868 0.00614397 0.00529826
13 1 Na 0.00640966 0.00597631 -0.00614036
14 1 Na -0.00604728 0.00610162 0.00530538
15 1 Na -0.00617635 0.00510359 0.00567703
16 1 Na 0.00500937 0.00553115 0.00530363
17 1 Na -0.00631444 -0.00598008 0.00573126
18 1 Na -0.00631912 0.00560799 0.00597751
19 1 Na 0.00606724 0.00596297 0.00629104
20 1 Na -0.00603350 0.00527792 0.00568185
21 1 Na 0.00588810 0.00586099 0.00481253
22 1 Na -0.00585718 0.00580696 0.00605079
23 1 Na 0.00550412 0.00585441 0.00602241
24 1 Na -0.00490635 0.00577889 0.00542769
25 1 Na -0.00567269 0.00525997 -0.00590170
26 1 Na 0.00522866 0.00495827 0.00529965
27 1 Na 0.00605735 -0.00609721 0.00587869
28 1 Na 0.00596973 0.00559408 0.00597873
29 1 Na -0.00531477 0.00575859 0.00550505
30 1 Na -0.00574742 0.00558132 0.00597980
31 1 Na -0.00611131 0.00500142 0.00517308
32 1 Na -0.00592576 0.00522084 0.00499279
33 1 Na 0.00491655 0.00551861 0.00550543
34 1 Na 0.00584986 -0.00598301 -0.00607447
35 1 Na 0.00508900 0.00584057 -0.00608235
36 1 Na -0.00595321 -0.00586342 0.00592594
37 1 Na -0.00556347 0.00581848 0.00617490
38 1 Na 0.00617021 0.00516309 0.00547090
39 1 Na 0.00615347 -0.00626087 0.00583086
40 1 Na -0.00581213 0.00620276 0.00554306
41 1 Na 0.00598119 0.00598888 -0.00542775
42 1 Na 0.00642264 -0.00615696 -0.00628603
43 1 Na -0.00638882 -0.00648091 -0.00647418
44 1 Na 0.00594997 -0.00638361 0.00616157
45 1 Na -0.00556180 -0.00560260 0.00592889
46 1 Na 0.00631789 0.00645979 -0.00644799
47 1 Na 0.00576020 0.00593163 -0.00573842
48 1 Na 0.00562772 0.00513201 0.00551659
49 1 Na -0.00572089 0.00608241 -0.00614501
50 1 Na 0.00568952 0.00611760 0.00601247
51 1 Na 0.00583401 0.00597983 0.00617591
52 1 Na 0.00534403 -0.00616134 0.00534201
53 1 Na 0.00562659 0.00470985 0.00526313
54 1 Na 0.00594960 0.00573596 0.00566432
55 1 Na -0.00569192 0.00608125 -0.00596607
56 1 Na -0.00624710 -0.00639265 0.00582566
57 1 Na 0.00540961 0.00581793 -0.00597889
58 1 Na 0.00497388 0.00573783 0.00534034
59 1 Na 0.00594440 0.00573835 0.00532640
60 1 Na 0.00587309 0.00592394 0.00625562
61 1 Na -0.00613971 0.00529966 0.00530164
62 1 Na 0.00575582 0.00624135 0.00575707
63 1 Na 0.00623103 0.00564566 0.00599073
64 1 Na 0.00539596 0.00596519 0.00514119
65 1 Na -0.00619687 0.00576925 -0.00557387
66 1 Na 0.00572119 -0.00596450 0.00542678
67 1 Na -0.00629885 0.00588379 0.00544321
68 1 Na 0.00503261 0.00558442 0.00505101
69 1 Na 0.00566203 0.00616780 0.00582192
70 1 Na 0.00522119 0.00588397 -0.00546045
71 1 Na 0.00537222 0.00559549 0.00453133
72 1 Na 0.00589770 -0.00598327 0.00594596
73 1 Na 0.00551847 -0.00553287 0.00586745
74 1 Na 0.00614489 0.00522230 -0.00598035
75 1 Na -0.00640769 -0.00637264 -0.00643193
76 1 Na 0.00632279 -0.00571481 0.00630092
77 1 Na -0.00605678 -0.00565836 0.00489862
78 1 Na 0.00620814 0.00601491 -0.00608186
79 1 Na 0.00580721 0.00633858 -0.00634644
80 1 Na 0.00560979 0.00487766 0.00581627
81 1 Na 0.00612632 0.00540232 0.00522643
82 1 Na -0.00569068 0.00554386 -0.00586140
83 1 Na 0.00605450 -0.00578568 0.00617591
84 1 Na 0.00604437 0.00511581 0.00547523
85 1 Na -0.00625894 0.00626440 0.00634758
86 1 Na 0.00592347 0.00547846 0.00523203
87 1 Na 0.00590412 0.00503100 0.00574820
88 1 Na 0.00531094 0.00613256 0.00525671
89 1 Na 0.00490832 0.00501161 -0.00555973
90 1 Na 0.00595879 0.00532272 -0.00630265
91 1 Na 0.00635732 0.00579440 -0.00597460
92 1 Na 0.00548574 0.00548780 0.00589243
93 1 Na 0.00611228 0.00571161 -0.00560845
94 1 Na 0.00599529 0.00527560 -0.00628435
95 1 Na -0.00601005 0.00555646 0.00501932
96 1 Na 0.00555449 0.00541477 0.00566738
97 1 Na 0.00526981 0.00592811 -0.00544990
98 1 Na 0.00538994 0.00569843 -0.00590911
99 1 Na 0.00584019 0.00600320 0.00616153
100 1 Na 0.00560120 -0.00594547 0.00589409
101 1 Na -0.00636283 -0.00596518 0.00627135
102 1 Na 0.00505010 -0.00598530 0.00596395
103 1 Na 0.00557342 -0.00568708 0.00591039
104 1 Na 0.00544407 -0.00623532 0.00563822
105 1 Na 0.00436202 0.00548222 0.00609025
106 1 Na -0.00601063 0.00568407 0.00533999
107 1 Na 0.00510141 -0.00524774 0.00520277
108 1 Na -0.00613797 0.00546593 0.00610555
109 1 Na 0.00584305 0.00605197 0.00549341
110 1 Na 0.00495825 0.00608846 0.00514864
111 1 Na 0.00514711 -0.00573271 0.00594939
112 1 Na 0.00476814 0.00510320 0.00503821
113 1 Na -0.00543152 0.00636849 -0.00634626
114 1 Na 0.00538161 0.00584200 0.00556880
115 1 Na -0.00551284 0.00523105 -0.00522457
116 1 Na 0.00516167 0.00582059 -0.00576596
117 1 Na 0.00582271 -0.00617477 0.00619519
118 1 Na 0.00516079 0.00523481 0.00555690
119 1 Na 0.00575885 0.00550696 -0.00590419
120 1 Na 0.00485871 0.00616449 0.00538213
121 1 Na 0.00552458 0.00599961 0.00596215
122 1 Na 0.00573529 0.00619013 0.00597574
123 1 Na 0.00577786 0.00635722 0.00630543
124 1 Na 0.00530549 0.00463566 -0.00604578
125 1 Na 0.00629670 0.00567121 0.00634013
126 1 Na 0.00491857 0.00570873 0.00508095
127 1 Na 0.00646809 -0.00625500 -0.00640924
128 1 Na 0.00531402 0.00567643 0.00540990
SUM OF ATOMIC FORCES 0.28228778 0.31790190 0.28075335 0.50948057
Centre of mass motion (COM): x = 0.0000020374
y = 0.0000021064
z = 0.0000020344
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 1
TIME [fs] = 0.500000
CONSERVED QUANTITY [hartree] = -0.603736229474E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 439.86 439.86
ENERGY DRIFT PER ATOM [K] = -0.159087523098E+01 0.000000000000E+00
POTENTIAL ENERGY[hartree] = -0.603754535803E+04 -0.603754535803E+04
KINETIC ENERGY [hartree] = 0.182590201669E+00 0.182590201669E+00
TEMPERATURE [K] = 302.663 302.663
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4224
Total number of matrix elements: 342144
Average number of particle pairs: 66
Maximum number of particle pairs: 84
Average number of matrix element: 5346
Maximum number of matrix elements: 6804
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4032
Percentage non-zero blocks: 48.84
Average number of blocks per CPU: 63
Maximum number of blocks per CPU: 76
Average number of matrix elements per CPU: 5113
Maximum number of matrix elements per CPU: 6166
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 0
B(1) = 2.000000
B(2) = -1.000000
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9194671407 0.0805328593
Core density on regular grids: 1151.9949683490 -0.0050316510
Total charge density on r-space grids: 0.0755012083
Total charge density g-space grids: 0.0755012083
1 Broy./Diag. 0.10E+00 4.7 0.00586254 -6037.5483479479 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9194671930 0.0805328070
Core density on regular grids: 1151.9949683490 -0.0050316510
Total charge density on r-space grids: 0.0755011561
Total charge density g-space grids: 0.0755011561
2 Broy./Diag. 0.10E+00 6.8 0.00005908 -6037.5458639212 2.48E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9194676401 0.0805323599
Core density on regular grids: 1151.9949683490 -0.0050316510
Total charge density on r-space grids: 0.0755007089
Total charge density g-space grids: 0.0755007089
3 Broy./Diag. 0.10E+00 7.7 0.00048577 -6037.5485225029 -2.66E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9194676734 0.0805323266
Core density on regular grids: 1151.9949683490 -0.0050316510
Total charge density on r-space grids: 0.0755006756
Total charge density g-space grids: 0.0755006756
4 Broy./Diag. 0.10E+00 8.2 0.00007384 -6037.5496731708 -1.15E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9194677306 0.0805322694
Core density on regular grids: 1151.9949683490 -0.0050316510
Total charge density on r-space grids: 0.0755006185
Total charge density g-space grids: 0.0755006185
5 Broy./Diag. 0.10E+00 8.8 0.00017108 -6037.5499895480 -3.16E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9194677182 0.0805322818
Core density on regular grids: 1151.9949683490 -0.0050316510
Total charge density on r-space grids: 0.0755006308
Total charge density g-space grids: 0.0755006308
6 Broy./Diag. 0.10E+00 9.5 0.00005569 -6037.5499965925 -7.04E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9194676897 0.0805323103
Core density on regular grids: 1151.9949683490 -0.0050316510
Total charge density on r-space grids: 0.0755006593
Total charge density g-space grids: 0.0755006593
7 Broy./Diag. 0.10E+00 10.5 0.00011159 -6037.5497218483 2.75E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9194676900 0.0805323100
Core density on regular grids: 1151.9949683490 -0.0050316510
Total charge density on r-space grids: 0.0755006590
Total charge density g-space grids: 0.0755006590
8 Broy./Diag. 0.10E+00 11.6 0.00001121 -6037.5496981769 2.37E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9194676934 0.0805323066
Core density on regular grids: 1151.9949683490 -0.0050316510
Total charge density on r-space grids: 0.0755006557
Total charge density g-space grids: 0.0755006557
9 Broy./Diag. 0.10E+00 12.9 0.00004819 -6037.5498198394 -1.22E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9194676938 0.0805323062
Core density on regular grids: 1151.9949683490 -0.0050316510
Total charge density on r-space grids: 0.0755006552
Total charge density g-space grids: 0.0755006552
10 Broy./Diag. 0.10E+00 14.3 0.00000231 -6037.5498434820 -2.36E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9194676966 0.0805323034
Core density on regular grids: 1151.9949683490 -0.0050316510
Total charge density on r-space grids: 0.0755006524
Total charge density g-space grids: 0.0755006524
11 Broy./Diag. 0.10E+00 14.4 0.00001634 -6037.5498209809 2.25E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9194676963 0.0805323037
Core density on regular grids: 1151.9949683490 -0.0050316510
Total charge density on r-space grids: 0.0755006527
Total charge density g-space grids: 0.0755006527
12 Broy./Diag. 0.10E+00 14.2 0.00000113 -6037.5498093202 1.17E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9194676942 0.0805323058
Core density on regular grids: 1151.9949683490 -0.0050316510
Total charge density on r-space grids: 0.0755006548
Total charge density g-space grids: 0.0755006548
13 Broy./Diag. 0.10E+00 14.2 0.00000635 -6037.5498027211 6.60E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9194676942 0.0805323058
Core density on regular grids: 1151.9949683490 -0.0050316510
Total charge density on r-space grids: 0.0755006548
Total charge density g-space grids: 0.0755006548
14 Broy./Diag. 0.10E+00 14.2 0.00000063 -6037.5498027183 2.83E-09
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9194676943 0.0805323057
Core density on regular grids: 1151.9949683490 -0.0050316510
Total charge density on r-space grids: 0.0755006547
Total charge density g-space grids: 0.0755006547
15 Broy./Diag. 0.10E+00 14.3 0.00000258 -6037.5498078918 -5.17E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9194676945 0.0805323055
Core density on regular grids: 1151.9949683490 -0.0050316510
Total charge density on r-space grids: 0.0755006546
Total charge density g-space grids: 0.0755006546
16 Broy./Diag. 0.10E+00 14.2 0.00000098 -6037.5498108166 -2.92E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9194676946 0.0805323054
Core density on regular grids: 1151.9949683490 -0.0050316510
Total charge density on r-space grids: 0.0755006545
Total charge density g-space grids: 0.0755006545
17 Broy./Diag. 0.10E+00 14.3 0.00000075 -6037.5498118563 -1.04E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9194676946 0.0805323054
Core density on regular grids: 1151.9949683490 -0.0050316510
Total charge density on r-space grids: 0.0755006544
Total charge density g-space grids: 0.0755006544
18 Broy./Diag. 0.10E+00 14.3 0.00000031 -6037.5498111221 7.34E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9194676946 0.0805323054
Core density on regular grids: 1151.9949683490 -0.0050316510
Total charge density on r-space grids: 0.0755006544
Total charge density g-space grids: 0.0755006544
19 Broy./Diag. 0.10E+00 14.2 0.00000039 -6037.5498094939 1.63E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9194676946 0.0805323054
Core density on regular grids: 1151.9949683490 -0.0050316510
Total charge density on r-space grids: 0.0755006544
Total charge density g-space grids: 0.0755006544
20 Broy./Diag. 0.10E+00 14.2 0.00000003 -6037.5498090795 4.14E-07
*** SCF run converged in 20 steps ***
Electronic density on regular grids: -1151.9194676946 0.0805323054
Core density on regular grids: 1151.9949683490 -0.0050316510
Total charge density on r-space grids: 0.0755006544
Total charge density g-space grids: 0.0755006544
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.70059933320226
Hartree energy: 3418.82116733581825
Exchange-correlation energy: -901.42028892182259
Electronic entropic energy: -0.02054194011759
Fermi energy: 0.04228869845835
Total energy: -6037.54980907946901
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.999539 0.000461
2 Na 1 9.000279 -0.000279
3 Na 1 8.999660 0.000340
4 Na 1 9.000191 -0.000191
5 Na 1 8.999244 0.000756
6 Na 1 9.000391 -0.000391
7 Na 1 8.999233 0.000767
8 Na 1 9.000156 -0.000156
9 Na 1 9.000196 -0.000196
10 Na 1 8.999725 0.000275
11 Na 1 9.000552 -0.000552
12 Na 1 9.000063 -0.000063
13 Na 1 9.000366 -0.000366
14 Na 1 8.999389 0.000611
15 Na 1 9.000070 -0.000070
16 Na 1 8.999867 0.000133
17 Na 1 8.999530 0.000470
18 Na 1 9.000371 -0.000371
19 Na 1 8.999916 0.000084
20 Na 1 9.000031 -0.000031
21 Na 1 9.000006 -0.000006
22 Na 1 8.999721 0.000279
23 Na 1 8.999465 0.000535
24 Na 1 9.000326 -0.000326
25 Na 1 8.999672 0.000328
26 Na 1 9.000293 -0.000293
27 Na 1 8.999690 0.000310
28 Na 1 9.000104 -0.000104
29 Na 1 8.999775 0.000225
30 Na 1 8.999888 0.000112
31 Na 1 8.999746 0.000254
32 Na 1 8.999883 0.000117
33 Na 1 8.999596 0.000404
34 Na 1 8.999568 0.000432
35 Na 1 8.999670 0.000330
36 Na 1 8.999830 0.000170
37 Na 1 9.000001 -0.000001
38 Na 1 8.999779 0.000221
39 Na 1 9.000445 -0.000445
40 Na 1 8.999586 0.000414
41 Na 1 8.999949 0.000051
42 Na 1 9.000466 -0.000466
43 Na 1 9.000304 -0.000304
44 Na 1 9.000340 -0.000340
45 Na 1 9.000009 -0.000009
46 Na 1 9.000288 -0.000288
47 Na 1 8.999847 0.000153
48 Na 1 9.000449 -0.000449
49 Na 1 8.999522 0.000478
50 Na 1 9.000129 -0.000129
51 Na 1 9.000568 -0.000568
52 Na 1 8.999924 0.000076
53 Na 1 9.000176 -0.000176
54 Na 1 8.999818 0.000182
55 Na 1 9.000196 -0.000196
56 Na 1 9.000149 -0.000149
57 Na 1 9.000402 -0.000402
58 Na 1 9.000027 -0.000027
59 Na 1 8.999883 0.000117
60 Na 1 9.000007 -0.000007
61 Na 1 9.000274 -0.000274
62 Na 1 8.999966 0.000034
63 Na 1 9.000551 -0.000551
64 Na 1 8.999328 0.000672
65 Na 1 9.000038 -0.000038
66 Na 1 9.000081 -0.000081
67 Na 1 8.999964 0.000036
68 Na 1 8.999940 0.000060
69 Na 1 8.999817 0.000183
70 Na 1 8.999875 0.000125
71 Na 1 9.000510 -0.000510
72 Na 1 8.999744 0.000256
73 Na 1 9.000317 -0.000317
74 Na 1 9.000176 -0.000176
75 Na 1 9.000128 -0.000128
76 Na 1 9.000399 -0.000399
77 Na 1 8.999610 0.000390
78 Na 1 9.000271 -0.000271
79 Na 1 9.000325 -0.000325
80 Na 1 9.000297 -0.000297
81 Na 1 8.999644 0.000356
82 Na 1 8.999627 0.000373
83 Na 1 9.000023 -0.000023
84 Na 1 8.999961 0.000039
85 Na 1 8.999767 0.000233
86 Na 1 8.999953 0.000047
87 Na 1 8.999853 0.000147
88 Na 1 8.999913 0.000087
89 Na 1 8.999599 0.000401
90 Na 1 9.000370 -0.000370
91 Na 1 8.999986 0.000014
92 Na 1 9.000274 -0.000274
93 Na 1 8.999924 0.000076
94 Na 1 9.000092 -0.000092
95 Na 1 9.000228 -0.000228
96 Na 1 8.999430 0.000570
97 Na 1 9.000175 -0.000175
98 Na 1 8.999939 0.000061
99 Na 1 8.999499 0.000501
100 Na 1 9.000215 -0.000215
101 Na 1 8.999891 0.000109
102 Na 1 9.000197 -0.000197
103 Na 1 8.999823 0.000177
104 Na 1 8.999791 0.000209
105 Na 1 9.000373 -0.000373
106 Na 1 8.999491 0.000509
107 Na 1 9.000216 -0.000216
108 Na 1 9.000092 -0.000092
109 Na 1 8.999885 0.000115
110 Na 1 8.999618 0.000382
111 Na 1 9.000750 -0.000750
112 Na 1 8.999857 0.000143
113 Na 1 8.999589 0.000411
114 Na 1 9.000179 -0.000179
115 Na 1 9.000040 -0.000040
116 Na 1 9.000023 -0.000023
117 Na 1 9.000536 -0.000536
118 Na 1 9.000053 -0.000053
119 Na 1 9.000183 -0.000183
120 Na 1 9.000147 -0.000147
121 Na 1 9.000107 -0.000107
122 Na 1 9.000188 -0.000188
123 Na 1 9.000374 -0.000374
124 Na 1 9.000020 -0.000020
125 Na 1 9.000424 -0.000424
126 Na 1 8.999609 0.000391
127 Na 1 9.000558 -0.000558
128 Na 1 8.999642 0.000358
# Total charge 1152.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.004 -0.004
2 Na 1 9.000 9.003 -0.003
3 Na 1 9.000 9.003 -0.003
4 Na 1 9.000 9.003 -0.003
5 Na 1 9.000 9.004 -0.004
6 Na 1 9.000 9.003 -0.003
7 Na 1 9.000 9.004 -0.004
8 Na 1 9.000 9.003 -0.003
9 Na 1 9.000 9.003 -0.003
10 Na 1 9.000 9.003 -0.003
11 Na 1 9.000 9.003 -0.003
12 Na 1 9.000 9.003 -0.003
13 Na 1 9.000 9.003 -0.003
14 Na 1 9.000 9.003 -0.003
15 Na 1 9.000 9.003 -0.003
16 Na 1 9.000 9.003 -0.003
17 Na 1 9.000 9.004 -0.004
18 Na 1 9.000 9.003 -0.003
19 Na 1 9.000 9.003 -0.003
20 Na 1 9.000 9.003 -0.003
21 Na 1 9.000 9.003 -0.003
22 Na 1 9.000 9.003 -0.003
23 Na 1 9.000 9.004 -0.004
24 Na 1 9.000 9.003 -0.003
25 Na 1 9.000 9.003 -0.003
26 Na 1 9.000 9.003 -0.003
27 Na 1 9.000 9.003 -0.003
28 Na 1 9.000 9.003 -0.003
29 Na 1 9.000 9.003 -0.003
30 Na 1 9.000 9.003 -0.003
31 Na 1 9.000 9.003 -0.003
32 Na 1 9.000 9.003 -0.003
33 Na 1 9.000 9.003 -0.003
34 Na 1 9.000 9.003 -0.003
35 Na 1 9.000 9.003 -0.003
36 Na 1 9.000 9.003 -0.003
37 Na 1 9.000 9.003 -0.003
38 Na 1 9.000 9.003 -0.003
39 Na 1 9.000 9.003 -0.003
40 Na 1 9.000 9.003 -0.003
41 Na 1 9.000 9.003 -0.003
42 Na 1 9.000 9.003 -0.003
43 Na 1 9.000 9.003 -0.003
44 Na 1 9.000 9.003 -0.003
45 Na 1 9.000 9.003 -0.003
46 Na 1 9.000 9.003 -0.003
47 Na 1 9.000 9.003 -0.003
48 Na 1 9.000 9.003 -0.003
49 Na 1 9.000 9.003 -0.003
50 Na 1 9.000 9.003 -0.003
51 Na 1 9.000 9.003 -0.003
52 Na 1 9.000 9.003 -0.003
53 Na 1 9.000 9.003 -0.003
54 Na 1 9.000 9.003 -0.003
55 Na 1 9.000 9.003 -0.003
56 Na 1 9.000 9.003 -0.003
57 Na 1 9.000 9.003 -0.003
58 Na 1 9.000 9.003 -0.003
59 Na 1 9.000 9.003 -0.003
60 Na 1 9.000 9.003 -0.003
61 Na 1 9.000 9.003 -0.003
62 Na 1 9.000 9.003 -0.003
63 Na 1 9.000 9.003 -0.003
64 Na 1 9.000 9.003 -0.003
65 Na 1 9.000 9.004 -0.004
66 Na 1 9.000 9.003 -0.003
67 Na 1 9.000 9.003 -0.003
68 Na 1 9.000 9.003 -0.003
69 Na 1 9.000 9.003 -0.003
70 Na 1 9.000 9.003 -0.003
71 Na 1 9.000 9.003 -0.003
72 Na 1 9.000 9.003 -0.003
73 Na 1 9.000 9.003 -0.003
74 Na 1 9.000 9.003 -0.003
75 Na 1 9.000 9.003 -0.003
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.003 -0.003
78 Na 1 9.000 9.003 -0.003
79 Na 1 9.000 9.003 -0.003
80 Na 1 9.000 9.003 -0.003
81 Na 1 9.000 9.004 -0.004
82 Na 1 9.000 9.003 -0.003
83 Na 1 9.000 9.004 -0.004
84 Na 1 9.000 9.003 -0.003
85 Na 1 9.000 9.004 -0.004
86 Na 1 9.000 9.003 -0.003
87 Na 1 9.000 9.003 -0.003
88 Na 1 9.000 9.003 -0.003
89 Na 1 9.000 9.003 -0.003
90 Na 1 9.000 9.003 -0.003
91 Na 1 9.000 9.003 -0.003
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.003 -0.003
94 Na 1 9.000 9.003 -0.003
95 Na 1 9.000 9.003 -0.003
96 Na 1 9.000 9.003 -0.003
97 Na 1 9.000 9.003 -0.003
98 Na 1 9.000 9.003 -0.003
99 Na 1 9.000 9.003 -0.003
100 Na 1 9.000 9.003 -0.003
101 Na 1 9.000 9.003 -0.003
102 Na 1 9.000 9.003 -0.003
103 Na 1 9.000 9.003 -0.003
104 Na 1 9.000 9.003 -0.003
105 Na 1 9.000 9.003 -0.003
106 Na 1 9.000 9.004 -0.004
107 Na 1 9.000 9.003 -0.003
108 Na 1 9.000 9.003 -0.003
109 Na 1 9.000 9.003 -0.003
110 Na 1 9.000 9.003 -0.003
111 Na 1 9.000 9.003 -0.003
112 Na 1 9.000 9.003 -0.003
113 Na 1 9.000 9.003 -0.003
114 Na 1 9.000 9.003 -0.003
115 Na 1 9.000 9.003 -0.003
116 Na 1 9.000 9.003 -0.003
117 Na 1 9.000 9.003 -0.003
118 Na 1 9.000 9.003 -0.003
119 Na 1 9.000 9.003 -0.003
120 Na 1 9.000 9.003 -0.003
121 Na 1 9.000 9.003 -0.003
122 Na 1 9.000 9.003 -0.003
123 Na 1 9.000 9.003 -0.003
124 Na 1 9.000 9.003 -0.003
125 Na 1 9.000 9.003 -0.003
126 Na 1 9.000 9.003 -0.003
127 Na 1 9.000 9.003 -0.003
128 Na 1 9.000 9.003 -0.003
Total Charge -0.432
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9194676946 0.0805323054
Core density on regular grids: 1151.9949683490 -0.0050316510
Total charge density on r-space grids: 0.0755006545
Total charge density g-space grids: 0.0755006545
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.549809745994935
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na 0.00455344 -0.00522980 -0.00583619
2 1 Na 0.00558769 -0.00605864 -0.00598226
3 1 Na -0.00576892 -0.00552121 -0.00536604
4 1 Na 0.00400670 -0.00479520 0.00493914
5 1 Na 0.00433619 -0.00537730 0.00542282
6 1 Na 0.00526351 -0.00550053 0.00429949
7 1 Na 0.00613591 -0.00557786 0.00480147
8 1 Na -0.00476109 -0.00514948 -0.00606342
9 1 Na -0.00494160 0.00490547 -0.00511963
10 1 Na -0.00599487 0.00396984 -0.00566853
11 1 Na -0.00567941 0.00432576 -0.00561374
12 1 Na 0.00528925 -0.00609651 0.00462162
13 1 Na 0.00626805 0.00562713 -0.00536231
14 1 Na -0.00559121 0.00608610 0.00476536
15 1 Na -0.00596548 0.00423282 0.00555832
16 1 Na 0.00406491 0.00511675 0.00500902
17 1 Na -0.00604869 -0.00510693 0.00501878
18 1 Na -0.00605694 0.00527859 0.00564605
19 1 Na 0.00570893 0.00588297 0.00634622
20 1 Na -0.00557566 0.00472723 0.00530562
21 1 Na 0.00548353 0.00573786 0.00390671
22 1 Na -0.00524275 0.00572964 0.00619844
23 1 Na 0.00476753 0.00575484 0.00622724
24 1 Na -0.00375009 0.00571314 0.00526449
25 1 Na -0.00501868 0.00476381 -0.00542885
26 1 Na 0.00444104 0.00439507 0.00456000
27 1 Na 0.00557965 -0.00512230 0.00543228
28 1 Na 0.00570876 0.00550719 0.00589285
29 1 Na -0.00444092 0.00572411 0.00512393
30 1 Na -0.00508094 0.00551172 0.00608323
31 1 Na -0.00588994 0.00435895 0.00466935
32 1 Na -0.00545899 0.00485057 0.00443241
33 1 Na 0.00393798 0.00478900 0.00477296
34 1 Na 0.00552422 -0.00537459 -0.00554448
35 1 Na 0.00415963 0.00529125 -0.00553485
36 1 Na -0.00516538 -0.00515377 0.00565640
37 1 Na -0.00460523 0.00524190 -0.00600868
38 1 Na -0.00588893 0.00425196 0.00508246
39 1 Na 0.00609799 -0.00609869 0.00581078
40 1 Na -0.00497408 0.00609238 0.00536514
41 1 Na 0.00574032 0.00575365 -0.00455076
42 1 Na -0.00602940 -0.00541795 -0.00583514
43 1 Na -0.00594095 -0.00612426 -0.00610850
44 1 Na 0.00572285 -0.00597455 0.00614119
45 1 Na -0.00464208 -0.00471937 0.00577805
46 1 Na 0.00635288 -0.00615419 -0.00581373
47 1 Na 0.00528475 0.00558444 -0.00458228
48 1 Na 0.00528921 0.00440054 0.00540644
49 1 Na -0.00486241 0.00607436 -0.00581556
50 1 Na 0.00530941 -0.00625722 0.00576849
51 1 Na 0.00547412 0.00594197 0.00614619
52 1 Na 0.00465479 -0.00543098 0.00465267
53 1 Na 0.00519665 0.00376973 0.00472451
54 1 Na 0.00586565 0.00562669 0.00548311
55 1 Na -0.00479862 0.00599449 -0.00496228
56 1 Na -0.00565364 -0.00575621 0.00579682
57 1 Na 0.00473333 0.00580902 -0.00558876
58 1 Na 0.00415751 0.00579371 0.00465386
59 1 Na 0.00575091 0.00568295 0.00461848
60 1 Na 0.00567780 0.00616406 -0.00629048
61 1 Na -0.00572077 0.00484418 0.00471135
62 1 Na 0.00538973 -0.00574013 0.00556826
63 1 Na 0.00634543 0.00552705 0.00621819
64 1 Na 0.00486400 -0.00587353 0.00471753
65 1 Na -0.00550833 0.00509532 -0.00473816
66 1 Na 0.00552758 -0.00543162 0.00468344
67 1 Na -0.00570189 0.00531488 0.00469500
68 1 Na 0.00436983 0.00504285 0.00427007
69 1 Na 0.00533271 0.00594186 0.00563879
70 1 Na 0.00464404 0.00547705 -0.00428078
71 1 Na 0.00489770 0.00500293 0.00358295
72 1 Na 0.00592280 -0.00548801 0.00620856
73 1 Na 0.00506062 -0.00459828 0.00535416
74 1 Na -0.00592537 0.00444856 -0.00543371
75 1 Na -0.00577068 -0.00589258 -0.00600519
76 1 Na -0.00588842 -0.00470552 -0.00608986
77 1 Na -0.00532986 -0.00481097 0.00398120
78 1 Na -0.00614824 0.00581838 -0.00519874
79 1 Na 0.00547196 -0.00622310 -0.00558635
80 1 Na 0.00545536 0.00400642 0.00599390
81 1 Na -0.00581954 0.00490099 0.00429265
82 1 Na -0.00460327 0.00516354 -0.00520279
83 1 Na 0.00602435 -0.00480347 0.00607503
84 1 Na -0.00594241 0.00447141 0.00496863
85 1 Na -0.00560222 -0.00634961 -0.00618772
86 1 Na 0.00601640 0.00518169 0.00472259
87 1 Na 0.00589399 0.00429991 0.00574848
88 1 Na 0.00480204 -0.00579344 0.00487443
89 1 Na 0.00409533 0.00439947 -0.00491448
90 1 Na 0.00603224 0.00498787 -0.00611599
91 1 Na -0.00587503 0.00565884 -0.00526987
92 1 Na 0.00516443 0.00535431 0.00578222
93 1 Na -0.00614293 0.00560541 -0.00457826
94 1 Na 0.00604483 0.00486085 -0.00569567
95 1 Na -0.00533744 0.00531492 0.00435436
96 1 Na 0.00534562 0.00525387 0.00574921
97 1 Na 0.00479618 0.00550305 -0.00464250
98 1 Na 0.00509726 0.00516843 -0.00533643
99 1 Na 0.00583548 0.00561225 0.00611582
100 1 Na 0.00550462 -0.00540311 0.00570947
101 1 Na -0.00559575 -0.00537808 -0.00618765
102 1 Na 0.00452307 -0.00554578 0.00604165
103 1 Na 0.00539027 -0.00507776 0.00603015
104 1 Na 0.00523705 -0.00601211 0.00561223
105 1 Na 0.00328023 0.00494736 0.00584345
106 1 Na -0.00497464 0.00522691 0.00448510
107 1 Na 0.00454431 -0.00421576 0.00444251
108 1 Na -0.00517432 0.00483477 0.00598500
109 1 Na 0.00590036 0.00596508 0.00506822
110 1 Na 0.00437417 -0.00583312 0.00455777
111 1 Na 0.00461623 -0.00501862 0.00607320
112 1 Na 0.00411446 0.00442419 0.00457743
113 1 Na -0.00405872 -0.00580550 -0.00606094
114 1 Na 0.00514565 0.00583627 0.00499645
115 1 Na -0.00433647 0.00458352 -0.00412825
116 1 Na 0.00472128 0.00574884 -0.00497808
117 1 Na 0.00577406 -0.00552613 0.00634057
118 1 Na 0.00478111 0.00474930 0.00534841
119 1 Na 0.00565268 0.00504301 -0.00492207
120 1 Na 0.00416138 -0.00561068 0.00509954
121 1 Na 0.00528042 0.00620427 0.00560528
122 1 Na 0.00573844 -0.00592986 0.00566777
123 1 Na 0.00566150 -0.00586468 -0.00632485
124 1 Na 0.00498984 0.00380598 -0.00552920
125 1 Na -0.00590102 0.00544626 -0.00598561
126 1 Na 0.00438018 0.00581374 0.00451458
127 1 Na -0.00569344 -0.00523808 -0.00551835
128 1 Na 0.00508103 0.00578663 0.00526490
SUM OF ATOMIC FORCES 0.14452971 0.15296696 0.17896491 0.27625381
Centre of mass motion (COM): x = 0.0000028350
y = 0.0000029875
z = 0.0000028949
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 2
TIME [fs] = 1.000000
CONSERVED QUANTITY [hartree] = -0.603736245108E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 248.36 344.11
ENERGY DRIFT PER ATOM [K] = -0.197657384395E+01 -0.988286921974E+00
POTENTIAL ENERGY[hartree] = -0.603754980975E+04 -0.603754758389E+04
KINETIC ENERGY [hartree] = 0.183648253640E+00 0.183119227655E+00
TEMPERATURE [K] = 304.417 303.540
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4224
Total number of matrix elements: 342144
Average number of particle pairs: 66
Maximum number of particle pairs: 84
Average number of matrix element: 5346
Maximum number of matrix elements: 6804
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4032
Percentage non-zero blocks: 48.84
Average number of blocks per CPU: 63
Maximum number of blocks per CPU: 76
Average number of matrix elements per CPU: 5113
Maximum number of matrix elements per CPU: 6166
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 1
B(1) = 2.500000
B(2) = -2.000000
B(3) = 0.500000
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9218144870 0.0781855130
Core density on regular grids: 1151.9949344705 -0.0050655295
Total charge density on r-space grids: 0.0731199834
Total charge density g-space grids: 0.0731199834
1 Broy./Diag. 0.10E+00 4.7 0.00595322 -6037.5526505800 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9218145333 0.0781854667
Core density on regular grids: 1151.9949344705 -0.0050655295
Total charge density on r-space grids: 0.0731199372
Total charge density g-space grids: 0.0731199372
2 Broy./Diag. 0.10E+00 6.9 0.00005521 -6037.5512504770 1.40E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9218149352 0.0781850648
Core density on regular grids: 1151.9949344705 -0.0050655295
Total charge density on r-space grids: 0.0731195352
Total charge density g-space grids: 0.0731195352
3 Broy./Diag. 0.10E+00 7.7 0.00045319 -6037.5531031876 -1.85E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9218149620 0.0781850380
Core density on regular grids: 1151.9949344705 -0.0050655295
Total charge density on r-space grids: 0.0731195085
Total charge density g-space grids: 0.0731195085
4 Broy./Diag. 0.10E+00 8.2 0.00007285 -6037.5539251368 -8.22E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9218150078 0.0781849922
Core density on regular grids: 1151.9949344705 -0.0050655295
Total charge density on r-space grids: 0.0731194627
Total charge density g-space grids: 0.0731194627
5 Broy./Diag. 0.10E+00 8.7 0.00017834 -6037.5541434261 -2.18E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9218149950 0.0781850050
Core density on regular grids: 1151.9949344705 -0.0050655295
Total charge density on r-space grids: 0.0731194754
Total charge density g-space grids: 0.0731194754
6 Broy./Diag. 0.10E+00 9.6 0.00005358 -6037.5541728454 -2.94E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9218149676 0.0781850324
Core density on regular grids: 1151.9949344705 -0.0050655295
Total charge density on r-space grids: 0.0731195029
Total charge density g-space grids: 0.0731195029
7 Broy./Diag. 0.10E+00 10.5 0.00010191 -6037.5540219194 1.51E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9218149686 0.0781850314
Core density on regular grids: 1151.9949344705 -0.0050655295
Total charge density on r-space grids: 0.0731195019
Total charge density g-space grids: 0.0731195019
8 Broy./Diag. 0.10E+00 11.6 0.00001162 -6037.5540424095 -2.05E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9218149754 0.0781850246
Core density on regular grids: 1151.9949344705 -0.0050655295
Total charge density on r-space grids: 0.0731194951
Total charge density g-space grids: 0.0731194951
9 Broy./Diag. 0.10E+00 12.8 0.00005261 -6037.5541380542 -9.56E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9218149756 0.0781850244
Core density on regular grids: 1151.9949344705 -0.0050655295
Total charge density on r-space grids: 0.0731194949
Total charge density g-space grids: 0.0731194949
10 Broy./Diag. 0.10E+00 14.3 0.00000183 -6037.5541628879 -2.48E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9218149766 0.0781850234
Core density on regular grids: 1151.9949344705 -0.0050655295
Total charge density on r-space grids: 0.0731194938
Total charge density g-space grids: 0.0731194938
11 Broy./Diag. 0.10E+00 14.2 0.00001348 -6037.5541394797 2.34E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9218149763 0.0781850237
Core density on regular grids: 1151.9949344705 -0.0050655295
Total charge density on r-space grids: 0.0731194941
Total charge density g-space grids: 0.0731194941
12 Broy./Diag. 0.10E+00 14.3 0.00000104 -6037.5541293898 1.01E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9218149747 0.0781850253
Core density on regular grids: 1151.9949344705 -0.0050655295
Total charge density on r-space grids: 0.0731194958
Total charge density g-space grids: 0.0731194958
13 Broy./Diag. 0.10E+00 14.2 0.00000505 -6037.5541276631 1.73E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9218149746 0.0781850254
Core density on regular grids: 1151.9949344705 -0.0050655295
Total charge density on r-space grids: 0.0731194958
Total charge density g-space grids: 0.0731194958
14 Broy./Diag. 0.10E+00 14.3 0.00000127 -6037.5541278507 -1.88E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9218149746 0.0781850254
Core density on regular grids: 1151.9949344705 -0.0050655295
Total charge density on r-space grids: 0.0731194958
Total charge density g-space grids: 0.0731194958
15 Broy./Diag. 0.10E+00 14.3 0.00000275 -6037.5541302507 -2.40E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9218149748 0.0781850252
Core density on regular grids: 1151.9949344705 -0.0050655295
Total charge density on r-space grids: 0.0731194956
Total charge density g-space grids: 0.0731194956
16 Broy./Diag. 0.10E+00 14.2 0.00000133 -6037.5541318288 -1.58E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9218149749 0.0781850251
Core density on regular grids: 1151.9949344705 -0.0050655295
Total charge density on r-space grids: 0.0731194955
Total charge density g-space grids: 0.0731194955
17 Broy./Diag. 0.10E+00 14.2 0.00000088 -6037.5541324916 -6.63E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9218149749 0.0781850251
Core density on regular grids: 1151.9949344705 -0.0050655295
Total charge density on r-space grids: 0.0731194955
Total charge density g-space grids: 0.0731194955
18 Broy./Diag. 0.10E+00 14.3 0.00000025 -6037.5541320468 4.45E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9218149749 0.0781850251
Core density on regular grids: 1151.9949344705 -0.0050655295
Total charge density on r-space grids: 0.0731194956
Total charge density g-space grids: 0.0731194956
19 Broy./Diag. 0.10E+00 14.2 0.00000045 -6037.5541308318 1.21E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9218149749 0.0781850251
Core density on regular grids: 1151.9949344705 -0.0050655295
Total charge density on r-space grids: 0.0731194956
Total charge density g-space grids: 0.0731194956
20 Broy./Diag. 0.10E+00 14.3 0.00000003 -6037.5541304202 4.12E-07
*** SCF run converged in 20 steps ***
Electronic density on regular grids: -1151.9218149749 0.0781850251
Core density on regular grids: 1151.9949344705 -0.0050655295
Total charge density on r-space grids: 0.0731194956
Total charge density g-space grids: 0.0731194956
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.70093287007285
Hartree energy: 3418.81821392080201
Exchange-correlation energy: -901.42199623504632
Electronic entropic energy: -0.02053608946297
Fermi energy: 0.04228786794338
Total energy: -6037.55413042019518
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.999444 0.000556
2 Na 1 9.000314 -0.000314
3 Na 1 8.999580 0.000420
4 Na 1 9.000236 -0.000236
5 Na 1 8.998989 0.001011
6 Na 1 9.000503 -0.000503
7 Na 1 8.998885 0.001115
8 Na 1 9.000212 -0.000212
9 Na 1 9.000373 -0.000373
10 Na 1 8.999549 0.000451
11 Na 1 9.000845 -0.000845
12 Na 1 9.000053 -0.000053
13 Na 1 9.000568 -0.000568
14 Na 1 8.999049 0.000951
15 Na 1 9.000134 -0.000134
16 Na 1 8.999845 0.000155
17 Na 1 8.999365 0.000635
18 Na 1 9.000490 -0.000490
19 Na 1 8.999893 0.000107
20 Na 1 8.999996 0.000004
21 Na 1 9.000069 -0.000069
22 Na 1 8.999511 0.000489
23 Na 1 8.999201 0.000799
24 Na 1 9.000505 -0.000505
25 Na 1 8.999582 0.000418
26 Na 1 9.000450 -0.000450
27 Na 1 8.999517 0.000483
28 Na 1 9.000170 -0.000170
29 Na 1 8.999681 0.000319
30 Na 1 8.999844 0.000156
31 Na 1 8.999634 0.000366
32 Na 1 8.999889 0.000111
33 Na 1 8.999514 0.000486
34 Na 1 8.999261 0.000739
35 Na 1 8.999532 0.000468
36 Na 1 8.999691 0.000309
37 Na 1 9.000012 -0.000012
38 Na 1 8.999633 0.000367
39 Na 1 9.000674 -0.000674
40 Na 1 8.999405 0.000595
41 Na 1 8.999939 0.000061
42 Na 1 9.000628 -0.000628
43 Na 1 9.000410 -0.000410
44 Na 1 9.000450 -0.000450
45 Na 1 8.999993 0.000007
46 Na 1 9.000367 -0.000367
47 Na 1 8.999723 0.000277
48 Na 1 9.000692 -0.000692
49 Na 1 8.999308 0.000692
50 Na 1 9.000119 -0.000119
51 Na 1 9.000823 -0.000823
52 Na 1 8.999858 0.000142
53 Na 1 9.000241 -0.000241
54 Na 1 8.999736 0.000264
55 Na 1 9.000242 -0.000242
56 Na 1 9.000242 -0.000242
57 Na 1 9.000618 -0.000618
58 Na 1 9.000071 -0.000071
59 Na 1 8.999797 0.000203
60 Na 1 9.000033 -0.000033
61 Na 1 9.000349 -0.000349
62 Na 1 8.999978 0.000022
63 Na 1 9.000765 -0.000765
64 Na 1 8.999061 0.000939
65 Na 1 9.000139 -0.000139
66 Na 1 9.000058 -0.000058
67 Na 1 8.999956 0.000044
68 Na 1 8.999884 0.000116
69 Na 1 8.999756 0.000244
70 Na 1 8.999781 0.000219
71 Na 1 9.000801 -0.000801
72 Na 1 8.999628 0.000372
73 Na 1 9.000543 -0.000543
74 Na 1 9.000199 -0.000199
75 Na 1 9.000139 -0.000139
76 Na 1 9.000544 -0.000544
77 Na 1 8.999384 0.000616
78 Na 1 9.000368 -0.000368
79 Na 1 9.000390 -0.000390
80 Na 1 9.000481 -0.000481
81 Na 1 8.999525 0.000475
82 Na 1 8.999388 0.000612
83 Na 1 9.000004 -0.000004
84 Na 1 8.999911 0.000089
85 Na 1 8.999565 0.000435
86 Na 1 8.999910 0.000090
87 Na 1 8.999777 0.000223
88 Na 1 8.999889 0.000111
89 Na 1 8.999430 0.000570
90 Na 1 9.000550 -0.000550
91 Na 1 8.999934 0.000066
92 Na 1 9.000443 -0.000443
93 Na 1 8.999847 0.000153
94 Na 1 9.000180 -0.000180
95 Na 1 9.000244 -0.000244
96 Na 1 8.999267 0.000733
97 Na 1 9.000319 -0.000319
98 Na 1 8.999906 0.000094
99 Na 1 8.999263 0.000737
100 Na 1 9.000320 -0.000320
101 Na 1 8.999834 0.000166
102 Na 1 9.000297 -0.000297
103 Na 1 8.999745 0.000255
104 Na 1 8.999731 0.000269
105 Na 1 9.000598 -0.000598
106 Na 1 8.999209 0.000791
107 Na 1 9.000292 -0.000292
108 Na 1 9.000178 -0.000178
109 Na 1 8.999787 0.000213
110 Na 1 8.999438 0.000562
111 Na 1 9.001059 -0.001059
112 Na 1 8.999902 0.000098
113 Na 1 8.999390 0.000610
114 Na 1 9.000284 -0.000284
115 Na 1 9.000044 -0.000044
116 Na 1 9.000087 -0.000087
117 Na 1 9.000726 -0.000726
118 Na 1 9.000119 -0.000119
119 Na 1 9.000221 -0.000221
120 Na 1 9.000308 -0.000308
121 Na 1 9.000158 -0.000158
122 Na 1 9.000315 -0.000315
123 Na 1 9.000494 -0.000494
124 Na 1 9.000140 -0.000140
125 Na 1 9.000535 -0.000535
126 Na 1 8.999521 0.000479
127 Na 1 9.000727 -0.000727
128 Na 1 8.999593 0.000407
# Total charge 1152.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.004 -0.004
2 Na 1 9.000 9.003 -0.003
3 Na 1 9.000 9.003 -0.003
4 Na 1 9.000 9.003 -0.003
5 Na 1 9.000 9.004 -0.004
6 Na 1 9.000 9.003 -0.003
7 Na 1 9.000 9.004 -0.004
8 Na 1 9.000 9.003 -0.003
9 Na 1 9.000 9.003 -0.003
10 Na 1 9.000 9.003 -0.003
11 Na 1 9.000 9.003 -0.003
12 Na 1 9.000 9.003 -0.003
13 Na 1 9.000 9.003 -0.003
14 Na 1 9.000 9.004 -0.004
15 Na 1 9.000 9.003 -0.003
16 Na 1 9.000 9.003 -0.003
17 Na 1 9.000 9.004 -0.004
18 Na 1 9.000 9.003 -0.003
19 Na 1 9.000 9.003 -0.003
20 Na 1 9.000 9.003 -0.003
21 Na 1 9.000 9.003 -0.003
22 Na 1 9.000 9.004 -0.004
23 Na 1 9.000 9.004 -0.004
24 Na 1 9.000 9.003 -0.003
25 Na 1 9.000 9.003 -0.003
26 Na 1 9.000 9.003 -0.003
27 Na 1 9.000 9.003 -0.003
28 Na 1 9.000 9.003 -0.003
29 Na 1 9.000 9.003 -0.003
30 Na 1 9.000 9.003 -0.003
31 Na 1 9.000 9.004 -0.004
32 Na 1 9.000 9.003 -0.003
33 Na 1 9.000 9.004 -0.004
34 Na 1 9.000 9.004 -0.004
35 Na 1 9.000 9.004 -0.004
36 Na 1 9.000 9.003 -0.003
37 Na 1 9.000 9.004 -0.004
38 Na 1 9.000 9.003 -0.003
39 Na 1 9.000 9.003 -0.003
40 Na 1 9.000 9.003 -0.003
41 Na 1 9.000 9.003 -0.003
42 Na 1 9.000 9.003 -0.003
43 Na 1 9.000 9.003 -0.003
44 Na 1 9.000 9.003 -0.003
45 Na 1 9.000 9.003 -0.003
46 Na 1 9.000 9.003 -0.003
47 Na 1 9.000 9.003 -0.003
48 Na 1 9.000 9.003 -0.003
49 Na 1 9.000 9.004 -0.004
50 Na 1 9.000 9.003 -0.003
51 Na 1 9.000 9.003 -0.003
52 Na 1 9.000 9.003 -0.003
53 Na 1 9.000 9.003 -0.003
54 Na 1 9.000 9.004 -0.004
55 Na 1 9.000 9.004 -0.004
56 Na 1 9.000 9.003 -0.003
57 Na 1 9.000 9.003 -0.003
58 Na 1 9.000 9.004 -0.004
59 Na 1 9.000 9.003 -0.003
60 Na 1 9.000 9.003 -0.003
61 Na 1 9.000 9.003 -0.003
62 Na 1 9.000 9.003 -0.003
63 Na 1 9.000 9.003 -0.003
64 Na 1 9.000 9.003 -0.003
65 Na 1 9.000 9.004 -0.004
66 Na 1 9.000 9.003 -0.003
67 Na 1 9.000 9.004 -0.004
68 Na 1 9.000 9.003 -0.003
69 Na 1 9.000 9.004 -0.004
70 Na 1 9.000 9.003 -0.003
71 Na 1 9.000 9.003 -0.003
72 Na 1 9.000 9.003 -0.003
73 Na 1 9.000 9.003 -0.003
74 Na 1 9.000 9.003 -0.003
75 Na 1 9.000 9.003 -0.003
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.004 -0.004
78 Na 1 9.000 9.003 -0.003
79 Na 1 9.000 9.003 -0.003
80 Na 1 9.000 9.003 -0.003
81 Na 1 9.000 9.004 -0.004
82 Na 1 9.000 9.004 -0.004
83 Na 1 9.000 9.004 -0.004
84 Na 1 9.000 9.003 -0.003
85 Na 1 9.000 9.004 -0.004
86 Na 1 9.000 9.003 -0.003
87 Na 1 9.000 9.004 -0.004
88 Na 1 9.000 9.003 -0.003
89 Na 1 9.000 9.004 -0.004
90 Na 1 9.000 9.003 -0.003
91 Na 1 9.000 9.003 -0.003
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.003 -0.003
94 Na 1 9.000 9.003 -0.003
95 Na 1 9.000 9.003 -0.003
96 Na 1 9.000 9.004 -0.004
97 Na 1 9.000 9.003 -0.003
98 Na 1 9.000 9.003 -0.003
99 Na 1 9.000 9.003 -0.003
100 Na 1 9.000 9.003 -0.003
101 Na 1 9.000 9.004 -0.004
102 Na 1 9.000 9.003 -0.003
103 Na 1 9.000 9.003 -0.003
104 Na 1 9.000 9.004 -0.004
105 Na 1 9.000 9.003 -0.003
106 Na 1 9.000 9.004 -0.004
107 Na 1 9.000 9.003 -0.003
108 Na 1 9.000 9.003 -0.003
109 Na 1 9.000 9.003 -0.003
110 Na 1 9.000 9.003 -0.003
111 Na 1 9.000 9.003 -0.003
112 Na 1 9.000 9.003 -0.003
113 Na 1 9.000 9.004 -0.004
114 Na 1 9.000 9.003 -0.003
115 Na 1 9.000 9.003 -0.003
116 Na 1 9.000 9.003 -0.003
117 Na 1 9.000 9.003 -0.003
118 Na 1 9.000 9.003 -0.003
119 Na 1 9.000 9.003 -0.003
120 Na 1 9.000 9.003 -0.003
121 Na 1 9.000 9.003 -0.003
122 Na 1 9.000 9.003 -0.003
123 Na 1 9.000 9.003 -0.003
124 Na 1 9.000 9.003 -0.003
125 Na 1 9.000 9.003 -0.003
126 Na 1 9.000 9.003 -0.003
127 Na 1 9.000 9.003 -0.003
128 Na 1 9.000 9.004 -0.004
Total Charge -0.435
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9218149749 0.0781850251
Core density on regular grids: 1151.9949344705 -0.0050655295
Total charge density on r-space grids: 0.0731194956
Total charge density g-space grids: 0.0731194956
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.554130941784933
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na 0.00384443 -0.00474528 -0.00554900
2 1 Na 0.00521567 -0.00576447 -0.00566002
3 1 Na -0.00542037 -0.00508070 -0.00478543
4 1 Na 0.00320763 -0.00418091 0.00449629
5 1 Na 0.00359897 -0.00497203 0.00518161
6 1 Na 0.00484930 -0.00507410 0.00368375
7 1 Na 0.00599017 -0.00521539 0.00437059
8 1 Na -0.00403655 -0.00454980 -0.00555207
9 1 Na -0.00436723 0.00440095 -0.00459801
10 1 Na -0.00573577 0.00317194 -0.00531083
11 1 Na -0.00533911 0.00361167 -0.00517544
12 1 Na 0.00486070 -0.00578506 0.00402338
13 1 Na 0.00612803 0.00532449 -0.00469272
14 1 Na -0.00519020 0.00605563 0.00429746
15 1 Na -0.00577915 0.00350790 0.00545008
16 1 Na 0.00328694 0.00476662 0.00474490
17 1 Na -0.00580653 -0.00441437 0.00445403
18 1 Na -0.00580608 0.00497403 0.00533155
19 1 Na 0.00534369 0.00577873 -0.00618525
20 1 Na -0.00517525 0.00425604 0.00497418
21 1 Na 0.00514716 0.00562447 0.00314481
22 1 Na -0.00468002 0.00562308 -0.00601174
23 1 Na 0.00409886 0.00558963 -0.00580585
24 1 Na -0.00276678 0.00565809 0.00512666
25 1 Na -0.00446623 0.00434731 -0.00501865
26 1 Na 0.00379681 0.00391879 0.00395028
27 1 Na 0.00518126 -0.00433483 0.00506679
28 1 Na 0.00544698 0.00541561 0.00579757
29 1 Na -0.00371741 0.00568080 0.00480431
30 1 Na -0.00449998 0.00543352 -0.00604582
31 1 Na -0.00568630 0.00381086 0.00423268
32 1 Na -0.00505269 0.00452855 0.00394562
33 1 Na 0.00313776 0.00419918 0.00418599
34 1 Na 0.00524043 -0.00485558 -0.00508638
35 1 Na 0.00341514 0.00483901 -0.00507811
36 1 Na -0.00452705 -0.00457363 0.00542218
37 1 Na -0.00381376 0.00473569 -0.00559873
38 1 Na -0.00554392 0.00349790 0.00474065
39 1 Na 0.00602775 -0.00592516 0.00577892
40 1 Na -0.00428036 0.00598852 0.00521131
41 1 Na 0.00552662 0.00554253 -0.00382372
42 1 Na -0.00563023 -0.00478082 -0.00543876
43 1 Na -0.00550885 -0.00577861 -0.00575028
44 1 Na 0.00549977 -0.00557482 0.00611004
45 1 Na -0.00392357 -0.00403519 0.00564249
46 1 Na -0.00618085 -0.00576400 -0.00518777
47 1 Na 0.00490589 0.00529387 -0.00369039
48 1 Na 0.00499402 0.00378594 0.00529734
49 1 Na -0.00416827 0.00605621 -0.00553172
50 1 Na 0.00490260 -0.00589012 0.00546854
51 1 Na 0.00513052 0.00589690 0.00610702
52 1 Na 0.00409123 -0.00482963 0.00409016
53 1 Na 0.00482856 0.00296487 0.00427108
54 1 Na 0.00577265 0.00550859 0.00529818
55 1 Na -0.00411986 0.00590524 -0.00420072
56 1 Na -0.00513145 -0.00518915 0.00577461
57 1 Na 0.00416463 0.00578991 -0.00524769
58 1 Na 0.00348333 -0.00574983 0.00409260
59 1 Na 0.00557899 0.00562115 0.00402218
60 1 Na 0.00544968 0.00636286 -0.00607112
61 1 Na -0.00534591 0.00444431 0.00420982
62 1 Na 0.00504092 -0.00510473 0.00537013
63 1 Na -0.00630671 0.00537751 0.00640998
64 1 Na 0.00435172 -0.00534056 0.00429695
65 1 Na -0.00495333 0.00455152 -0.00408093
66 1 Na 0.00535115 -0.00498594 0.00407347
67 1 Na -0.00519907 0.00484188 0.00409088
68 1 Na 0.00380987 0.00458210 0.00362560
69 1 Na 0.00502344 0.00572117 0.00545854
70 1 Na 0.00417927 0.00513618 -0.00336194
71 1 Na 0.00448814 0.00451098 0.00274975
72 1 Na 0.00590568 -0.00500379 -0.00604833
73 1 Na 0.00467566 -0.00385737 0.00492509
74 1 Na -0.00547315 0.00378842 -0.00494644
75 1 Na -0.00520178 -0.00545950 -0.00561287
76 1 Na -0.00538789 -0.00389799 -0.00571371
77 1 Na -0.00475096 -0.00414094 0.00323699
78 1 Na -0.00573204 0.00560461 -0.00444241
79 1 Na 0.00517555 -0.00596652 -0.00491486
80 1 Na 0.00526584 0.00323974 -0.00574510
81 1 Na -0.00539641 0.00446672 0.00352304
82 1 Na -0.00376356 0.00484733 -0.00468546
83 1 Na 0.00599251 -0.00401432 0.00598339
84 1 Na -0.00553187 0.00389335 0.00449605
85 1 Na -0.00493777 -0.00598672 -0.00576332
86 1 Na -0.00597479 0.00487704 0.00423708
87 1 Na 0.00587820 0.00367407 0.00574095
88 1 Na 0.00434131 -0.00533632 0.00452048
89 1 Na 0.00341610 0.00387897 -0.00437791
90 1 Na 0.00608755 0.00467686 -0.00593241
91 1 Na -0.00542169 0.00553190 -0.00466068
92 1 Na 0.00485369 0.00522014 0.00566583
93 1 Na -0.00581086 0.00547039 -0.00371979
94 1 Na -0.00610679 0.00449304 -0.00516522
95 1 Na -0.00477587 0.00509942 0.00380378
96 1 Na 0.00513992 0.00509314 0.00581602
97 1 Na 0.00439550 0.00513985 -0.00398164
98 1 Na 0.00484064 0.00470379 -0.00484127
99 1 Na 0.00582500 0.00523856 0.00606130
100 1 Na 0.00540937 -0.00491744 0.00553716
101 1 Na -0.00490212 -0.00485091 -0.00579277
102 1 Na 0.00404667 -0.00513713 -0.00591799
103 1 Na 0.00522478 -0.00454511 -0.00608642
104 1 Na 0.00503860 -0.00579023 0.00557614
105 1 Na 0.00226013 0.00449122 0.00564472
106 1 Na -0.00417439 0.00485604 0.00382070
107 1 Na 0.00407740 -0.00338850 0.00382332
108 1 Na -0.00440806 0.00433637 0.00586544
109 1 Na 0.00594637 0.00587642 0.00468135
110 1 Na 0.00386674 -0.00549091 0.00404191
111 1 Na 0.00412926 -0.00437798 -0.00568327
112 1 Na 0.00355803 0.00385371 0.00417041
113 1 Na -0.00299309 -0.00534422 -0.00581597
114 1 Na 0.00493704 0.00581833 0.00448770
115 1 Na -0.00342934 0.00405890 -0.00326827
116 1 Na 0.00435435 0.00567074 -0.00432502
117 1 Na 0.00569115 -0.00489025 -0.00600006
118 1 Na 0.00444438 0.00431854 0.00515440
119 1 Na 0.00556029 0.00467202 -0.00413850
120 1 Na 0.00356932 -0.00511877 0.00484416
121 1 Na 0.00500788 -0.00596041 0.00522437
122 1 Na 0.00570074 -0.00534668 0.00533867
123 1 Na 0.00551269 -0.00528041 -0.00610795
124 1 Na 0.00470975 0.00309097 -0.00509376
125 1 Na -0.00532825 0.00520070 -0.00552844
126 1 Na 0.00391293 -0.00579024 0.00402524
127 1 Na -0.00503428 -0.00444023 -0.00479589
128 1 Na 0.00485820 0.00588126 0.00511882
SUM OF ATOMIC FORCES 0.09530612 0.11686766 0.05659469 0.16107224
Centre of mass motion (COM): x = 0.0000033583
y = 0.0000035723
z = 0.0000034110
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 3
TIME [fs] = 1.500000
CONSERVED QUANTITY [hartree] = -0.603736248114E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 248.17 312.13
ENERGY DRIFT PER ATOM [K] = -0.205073322801E+01 -0.134243569065E+01
POTENTIAL ENERGY[hartree] = -0.603755413094E+04 -0.603754976624E+04
KINETIC ENERGY [hartree] = 0.195283247578E+00 0.187173900962E+00
TEMPERATURE [K] = 323.703 310.261
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4224
Total number of matrix elements: 342144
Average number of particle pairs: 66
Maximum number of particle pairs: 84
Average number of matrix element: 5346
Maximum number of matrix elements: 6804
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4032
Percentage non-zero blocks: 48.84
Average number of blocks per CPU: 63
Maximum number of blocks per CPU: 76
Average number of matrix elements per CPU: 5113
Maximum number of matrix elements per CPU: 6166
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 2
B(1) = 2.800000
B(2) = -2.800000
B(3) = 1.200000
B(4) = -0.200000
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9240807322 0.0759192678
Core density on regular grids: 1151.9949134451 -0.0050865549
Total charge density on r-space grids: 0.0708327130
Total charge density g-space grids: 0.0708327130
1 Broy./Diag. 0.10E+00 5.0 0.00618429 -6037.5566199002 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9240807723 0.0759192277
Core density on regular grids: 1151.9949134451 -0.0050865549
Total charge density on r-space grids: 0.0708326728
Total charge density g-space grids: 0.0708326728
2 Broy./Diag. 0.10E+00 6.8 0.00004233 -6037.5523922072 4.23E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9240811483 0.0759188517
Core density on regular grids: 1151.9949134451 -0.0050865549
Total charge density on r-space grids: 0.0708322968
Total charge density g-space grids: 0.0708322968
3 Broy./Diag. 0.10E+00 7.7 0.00037471 -6037.5564977460 -4.11E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9240811629 0.0759188371
Core density on regular grids: 1151.9949134451 -0.0050865549
Total charge density on r-space grids: 0.0708322823
Total charge density g-space grids: 0.0708322823
4 Broy./Diag. 0.10E+00 8.2 0.00005820 -6037.5581622959 -1.66E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9240811919 0.0759188081
Core density on regular grids: 1151.9949134451 -0.0050865549
Total charge density on r-space grids: 0.0708322533
Total charge density g-space grids: 0.0708322533
5 Broy./Diag. 0.10E+00 8.8 0.00019377 -6037.5583462230 -1.84E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9240811812 0.0759188188
Core density on regular grids: 1151.9949134451 -0.0050865549
Total charge density on r-space grids: 0.0708322640
Total charge density g-space grids: 0.0708322640
6 Broy./Diag. 0.10E+00 9.5 0.00006574 -6037.5582606185 8.56E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9240811671 0.0759188329
Core density on regular grids: 1151.9949134451 -0.0050865549
Total charge density on r-space grids: 0.0708322781
Total charge density g-space grids: 0.0708322781
7 Broy./Diag. 0.10E+00 10.5 0.00008299 -6037.5579918227 2.69E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9240811670 0.0759188330
Core density on regular grids: 1151.9949134451 -0.0050865549
Total charge density on r-space grids: 0.0708322781
Total charge density g-space grids: 0.0708322781
8 Broy./Diag. 0.10E+00 11.6 0.00001276 -6037.5580319265 -4.01E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9240811680 0.0759188320
Core density on regular grids: 1151.9949134451 -0.0050865549
Total charge density on r-space grids: 0.0708322771
Total charge density g-space grids: 0.0708322771
9 Broy./Diag. 0.10E+00 12.8 0.00004127 -6037.5582248658 -1.93E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9240811684 0.0759188316
Core density on regular grids: 1151.9949134451 -0.0050865549
Total charge density on r-space grids: 0.0708322768
Total charge density g-space grids: 0.0708322768
10 Broy./Diag. 0.10E+00 14.3 0.00000200 -6037.5582734372 -4.86E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9240811706 0.0759188294
Core density on regular grids: 1151.9949134451 -0.0050865549
Total charge density on r-space grids: 0.0708322746
Total charge density g-space grids: 0.0708322746
11 Broy./Diag. 0.10E+00 14.4 0.00001374 -6037.5582278797 4.56E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9240811703 0.0759188297
Core density on regular grids: 1151.9949134451 -0.0050865549
Total charge density on r-space grids: 0.0708322748
Total charge density g-space grids: 0.0708322748
12 Broy./Diag. 0.10E+00 14.2 0.00000107 -6037.5582076876 2.02E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9240811687 0.0759188313
Core density on regular grids: 1151.9949134451 -0.0050865549
Total charge density on r-space grids: 0.0708322765
Total charge density g-space grids: 0.0708322765
13 Broy./Diag. 0.10E+00 14.2 0.00000523 -6037.5582026232 5.06E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9240811686 0.0759188314
Core density on regular grids: 1151.9949134451 -0.0050865549
Total charge density on r-space grids: 0.0708322766
Total charge density g-space grids: 0.0708322766
14 Broy./Diag. 0.10E+00 14.2 0.00000125 -6037.5582020869 5.36E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9240811684 0.0759188316
Core density on regular grids: 1151.9949134451 -0.0050865549
Total charge density on r-space grids: 0.0708322767
Total charge density g-space grids: 0.0708322767
15 Broy./Diag. 0.10E+00 14.2 0.00000278 -6037.5582069427 -4.86E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9240811686 0.0759188314
Core density on regular grids: 1151.9949134451 -0.0050865549
Total charge density on r-space grids: 0.0708322766
Total charge density g-space grids: 0.0708322766
16 Broy./Diag. 0.10E+00 14.2 0.00000151 -6037.5582103758 -3.43E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9240811687 0.0759188313
Core density on regular grids: 1151.9949134451 -0.0050865549
Total charge density on r-space grids: 0.0708322765
Total charge density g-space grids: 0.0708322765
17 Broy./Diag. 0.10E+00 14.2 0.00000101 -6037.5582120167 -1.64E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9240811687 0.0759188313
Core density on regular grids: 1151.9949134451 -0.0050865549
Total charge density on r-space grids: 0.0708322765
Total charge density g-space grids: 0.0708322765
18 Broy./Diag. 0.10E+00 14.2 0.00000025 -6037.5582112072 8.10E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9240811687 0.0759188313
Core density on regular grids: 1151.9949134451 -0.0050865549
Total charge density on r-space grids: 0.0708322765
Total charge density g-space grids: 0.0708322765
19 Broy./Diag. 0.10E+00 14.2 0.00000044 -6037.5582087691 2.44E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9240811687 0.0759188313
Core density on regular grids: 1151.9949134451 -0.0050865549
Total charge density on r-space grids: 0.0708322765
Total charge density g-space grids: 0.0708322765
20 Broy./Diag. 0.10E+00 14.2 0.00000004 -6037.5582080299 7.39E-07
*** SCF run converged in 20 steps ***
Electronic density on regular grids: -1151.9240811687 0.0759188313
Core density on regular grids: 1151.9949134451 -0.0050865549
Total charge density on r-space grids: 0.0708322765
Total charge density g-space grids: 0.0708322765
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.70147670778988
Hartree energy: 3418.81532608079169
Exchange-correlation energy: -901.42373831581403
Electronic entropic energy: -0.02052761609726
Fermi energy: 0.04228687548698
Total energy: -6037.55820802987728
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.999351 0.000649
2 Na 1 9.000365 -0.000365
3 Na 1 8.999492 0.000508
4 Na 1 9.000294 -0.000294
5 Na 1 8.998719 0.001281
6 Na 1 9.000627 -0.000627
7 Na 1 8.998542 0.001458
8 Na 1 9.000291 -0.000291
9 Na 1 9.000531 -0.000531
10 Na 1 8.999388 0.000612
11 Na 1 9.001151 -0.001151
12 Na 1 9.000041 -0.000041
13 Na 1 9.000787 -0.000787
14 Na 1 8.998678 0.001322
15 Na 1 9.000221 -0.000221
16 Na 1 8.999868 0.000132
17 Na 1 8.999170 0.000830
18 Na 1 9.000613 -0.000613
19 Na 1 8.999854 0.000146
20 Na 1 8.999959 0.000041
21 Na 1 9.000153 -0.000153
22 Na 1 8.999286 0.000714
23 Na 1 8.998893 0.001107
24 Na 1 9.000712 -0.000712
25 Na 1 8.999457 0.000543
26 Na 1 9.000620 -0.000620
27 Na 1 8.999336 0.000664
28 Na 1 9.000222 -0.000222
29 Na 1 8.999565 0.000435
30 Na 1 8.999807 0.000193
31 Na 1 8.999474 0.000526
32 Na 1 8.999897 0.000103
33 Na 1 8.999422 0.000578
34 Na 1 8.998947 0.001053
35 Na 1 8.999401 0.000599
36 Na 1 8.999533 0.000467
37 Na 1 9.000039 -0.000039
38 Na 1 8.999473 0.000527
39 Na 1 9.000903 -0.000903
40 Na 1 8.999220 0.000780
41 Na 1 8.999919 0.000081
42 Na 1 9.000790 -0.000790
43 Na 1 9.000519 -0.000519
44 Na 1 9.000561 -0.000561
45 Na 1 8.999967 0.000033
46 Na 1 9.000435 -0.000435
47 Na 1 8.999608 0.000392
48 Na 1 9.000927 -0.000927
49 Na 1 8.999097 0.000903
50 Na 1 9.000103 -0.000103
51 Na 1 9.001088 -0.001088
52 Na 1 8.999795 0.000205
53 Na 1 9.000351 -0.000351
54 Na 1 8.999608 0.000392
55 Na 1 9.000313 -0.000313
56 Na 1 9.000354 -0.000354
57 Na 1 9.000848 -0.000848
58 Na 1 9.000114 -0.000114
59 Na 1 8.999711 0.000289
60 Na 1 9.000039 -0.000039
61 Na 1 9.000444 -0.000444
62 Na 1 8.999974 0.000026
63 Na 1 9.000963 -0.000963
64 Na 1 8.998788 0.001212
65 Na 1 9.000261 -0.000261
66 Na 1 9.000047 -0.000047
67 Na 1 8.999952 0.000048
68 Na 1 8.999836 0.000164
69 Na 1 8.999674 0.000326
70 Na 1 8.999703 0.000297
71 Na 1 9.001118 -0.001118
72 Na 1 8.999489 0.000511
73 Na 1 9.000755 -0.000755
74 Na 1 9.000242 -0.000242
75 Na 1 9.000142 -0.000142
76 Na 1 9.000700 -0.000700
77 Na 1 8.999171 0.000829
78 Na 1 9.000482 -0.000482
79 Na 1 9.000486 -0.000486
80 Na 1 9.000662 -0.000662
81 Na 1 8.999412 0.000588
82 Na 1 8.999142 0.000858
83 Na 1 8.999981 0.000019
84 Na 1 8.999874 0.000126
85 Na 1 8.999370 0.000630
86 Na 1 8.999853 0.000147
87 Na 1 8.999705 0.000295
88 Na 1 8.999865 0.000135
89 Na 1 8.999262 0.000738
90 Na 1 9.000724 -0.000724
91 Na 1 8.999873 0.000127
92 Na 1 9.000618 -0.000618
93 Na 1 8.999785 0.000215
94 Na 1 9.000258 -0.000258
95 Na 1 9.000279 -0.000279
96 Na 1 8.999078 0.000922
97 Na 1 9.000500 -0.000500
98 Na 1 8.999837 0.000163
99 Na 1 8.999018 0.000982
100 Na 1 9.000412 -0.000412
101 Na 1 8.999766 0.000234
102 Na 1 9.000391 -0.000391
103 Na 1 8.999646 0.000354
104 Na 1 8.999643 0.000357
105 Na 1 9.000850 -0.000850
106 Na 1 8.998898 0.001102
107 Na 1 9.000399 -0.000399
108 Na 1 9.000235 -0.000235
109 Na 1 8.999672 0.000328
110 Na 1 8.999262 0.000738
111 Na 1 9.001372 -0.001372
112 Na 1 8.999917 0.000083
113 Na 1 8.999229 0.000771
114 Na 1 9.000386 -0.000386
115 Na 1 9.000071 -0.000071
116 Na 1 9.000153 -0.000153
117 Na 1 9.000892 -0.000892
118 Na 1 9.000199 -0.000199
119 Na 1 9.000273 -0.000273
120 Na 1 9.000449 -0.000449
121 Na 1 9.000216 -0.000216
122 Na 1 9.000441 -0.000441
123 Na 1 9.000625 -0.000625
124 Na 1 9.000268 -0.000268
125 Na 1 9.000659 -0.000659
126 Na 1 8.999418 0.000582
127 Na 1 9.000924 -0.000924
128 Na 1 8.999555 0.000445
# Total charge 1152.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.004 -0.004
2 Na 1 9.000 9.003 -0.003
3 Na 1 9.000 9.003 -0.003
4 Na 1 9.000 9.003 -0.003
5 Na 1 9.000 9.004 -0.004
6 Na 1 9.000 9.004 -0.004
7 Na 1 9.000 9.004 -0.004
8 Na 1 9.000 9.003 -0.003
9 Na 1 9.000 9.003 -0.003
10 Na 1 9.000 9.003 -0.003
11 Na 1 9.000 9.003 -0.003
12 Na 1 9.000 9.003 -0.003
13 Na 1 9.000 9.003 -0.003
14 Na 1 9.000 9.004 -0.004
15 Na 1 9.000 9.003 -0.003
16 Na 1 9.000 9.003 -0.003
17 Na 1 9.000 9.004 -0.004
18 Na 1 9.000 9.003 -0.003
19 Na 1 9.000 9.003 -0.003
20 Na 1 9.000 9.004 -0.004
21 Na 1 9.000 9.004 -0.004
22 Na 1 9.000 9.004 -0.004
23 Na 1 9.000 9.004 -0.004
24 Na 1 9.000 9.003 -0.003
25 Na 1 9.000 9.004 -0.004
26 Na 1 9.000 9.003 -0.003
27 Na 1 9.000 9.003 -0.003
28 Na 1 9.000 9.003 -0.003
29 Na 1 9.000 9.003 -0.003
30 Na 1 9.000 9.003 -0.003
31 Na 1 9.000 9.004 -0.004
32 Na 1 9.000 9.003 -0.003
33 Na 1 9.000 9.004 -0.004
34 Na 1 9.000 9.004 -0.004
35 Na 1 9.000 9.004 -0.004
36 Na 1 9.000 9.003 -0.003
37 Na 1 9.000 9.004 -0.004
38 Na 1 9.000 9.003 -0.003
39 Na 1 9.000 9.003 -0.003
40 Na 1 9.000 9.004 -0.004
41 Na 1 9.000 9.003 -0.003
42 Na 1 9.000 9.003 -0.003
43 Na 1 9.000 9.003 -0.003
44 Na 1 9.000 9.003 -0.003
45 Na 1 9.000 9.003 -0.003
46 Na 1 9.000 9.003 -0.003
47 Na 1 9.000 9.003 -0.003
48 Na 1 9.000 9.003 -0.003
49 Na 1 9.000 9.004 -0.004
50 Na 1 9.000 9.003 -0.003
51 Na 1 9.000 9.003 -0.003
52 Na 1 9.000 9.004 -0.004
53 Na 1 9.000 9.003 -0.003
54 Na 1 9.000 9.004 -0.004
55 Na 1 9.000 9.004 -0.004
56 Na 1 9.000 9.003 -0.003
57 Na 1 9.000 9.003 -0.003
58 Na 1 9.000 9.004 -0.004
59 Na 1 9.000 9.003 -0.003
60 Na 1 9.000 9.003 -0.003
61 Na 1 9.000 9.003 -0.003
62 Na 1 9.000 9.003 -0.003
63 Na 1 9.000 9.003 -0.003
64 Na 1 9.000 9.004 -0.004
65 Na 1 9.000 9.004 -0.004
66 Na 1 9.000 9.003 -0.003
67 Na 1 9.000 9.004 -0.004
68 Na 1 9.000 9.004 -0.004
69 Na 1 9.000 9.004 -0.004
70 Na 1 9.000 9.003 -0.003
71 Na 1 9.000 9.003 -0.003
72 Na 1 9.000 9.003 -0.003
73 Na 1 9.000 9.003 -0.003
74 Na 1 9.000 9.003 -0.003
75 Na 1 9.000 9.003 -0.003
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.004 -0.004
78 Na 1 9.000 9.003 -0.003
79 Na 1 9.000 9.003 -0.003
80 Na 1 9.000 9.003 -0.003
81 Na 1 9.000 9.004 -0.004
82 Na 1 9.000 9.004 -0.004
83 Na 1 9.000 9.004 -0.004
84 Na 1 9.000 9.003 -0.003
85 Na 1 9.000 9.004 -0.004
86 Na 1 9.000 9.003 -0.003
87 Na 1 9.000 9.004 -0.004
88 Na 1 9.000 9.004 -0.004
89 Na 1 9.000 9.004 -0.004
90 Na 1 9.000 9.003 -0.003
91 Na 1 9.000 9.003 -0.003
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.003 -0.003
94 Na 1 9.000 9.003 -0.003
95 Na 1 9.000 9.003 -0.003
96 Na 1 9.000 9.004 -0.004
97 Na 1 9.000 9.003 -0.003
98 Na 1 9.000 9.003 -0.003
99 Na 1 9.000 9.003 -0.003
100 Na 1 9.000 9.003 -0.003
101 Na 1 9.000 9.004 -0.004
102 Na 1 9.000 9.003 -0.003
103 Na 1 9.000 9.003 -0.003
104 Na 1 9.000 9.004 -0.004
105 Na 1 9.000 9.003 -0.003
106 Na 1 9.000 9.004 -0.004
107 Na 1 9.000 9.003 -0.003
108 Na 1 9.000 9.003 -0.003
109 Na 1 9.000 9.004 -0.004
110 Na 1 9.000 9.003 -0.003
111 Na 1 9.000 9.003 -0.003
112 Na 1 9.000 9.003 -0.003
113 Na 1 9.000 9.004 -0.004
114 Na 1 9.000 9.004 -0.004
115 Na 1 9.000 9.003 -0.003
116 Na 1 9.000 9.003 -0.003
117 Na 1 9.000 9.003 -0.003
118 Na 1 9.000 9.003 -0.003
119 Na 1 9.000 9.003 -0.003
120 Na 1 9.000 9.003 -0.003
121 Na 1 9.000 9.003 -0.003
122 Na 1 9.000 9.003 -0.003
123 Na 1 9.000 9.003 -0.003
124 Na 1 9.000 9.003 -0.003
125 Na 1 9.000 9.003 -0.003
126 Na 1 9.000 9.003 -0.003
127 Na 1 9.000 9.003 -0.003
128 Na 1 9.000 9.004 -0.004
Total Charge -0.437
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9240811687 0.0759188313
Core density on regular grids: 1151.9949134451 -0.0050865549
Total charge density on r-space grids: 0.0708322765
Total charge density g-space grids: 0.0708322765
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.558209083538713
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na 0.00320320 -0.00431330 -0.00528478
2 1 Na 0.00487515 -0.00548815 -0.00535787
3 1 Na -0.00509809 -0.00468278 -0.00427232
4 1 Na 0.00241557 -0.00360684 0.00407681
5 1 Na 0.00291407 -0.00460818 0.00495677
6 1 Na 0.00446769 -0.00468844 0.00311568
7 1 Na 0.00584312 -0.00487921 0.00397415
8 1 Na -0.00339905 -0.00403060 -0.00511622
9 1 Na -0.00384638 0.00395454 -0.00412885
10 1 Na -0.00549887 0.00238596 -0.00498742
11 1 Na -0.00503030 0.00295660 -0.00478330
12 1 Na 0.00447492 -0.00549784 0.00348321
13 1 Na 0.00598930 0.00504909 -0.00410330
14 1 Na -0.00480409 -0.00589063 0.00385429
15 1 Na -0.00560982 0.00282171 0.00534523
16 1 Na 0.00253651 0.00444667 0.00448344
17 1 Na -0.00558359 -0.00381835 0.00396364
18 1 Na -0.00556334 0.00468471 0.00502780
19 1 Na 0.00498953 0.00566688 -0.00601683
20 1 Na -0.00480963 0.00382484 0.00466709
21 1 Na 0.00483491 0.00551463 0.00237346
22 1 Na -0.00416890 0.00550280 -0.00572166
23 1 Na 0.00350714 0.00542750 -0.00546215
24 1 Na -0.00169794 0.00561937 0.00498716
25 1 Na -0.00397255 0.00396991 -0.00464623
26 1 Na 0.00319134 0.00346170 0.00338470
27 1 Na 0.00482872 -0.00365826 0.00474016
28 1 Na 0.00518004 0.00532002 0.00569212
29 1 Na -0.00305392 0.00563117 0.00451320
30 1 Na -0.00395928 0.00533126 -0.00578253
31 1 Na -0.00548916 0.00329136 0.00382180
32 1 Na -0.00468345 0.00422874 0.00349428
33 1 Na 0.00233544 0.00364111 0.00363107
34 1 Na 0.00497846 -0.00439368 -0.00467212
35 1 Na 0.00270746 0.00442742 -0.00466653
36 1 Na -0.00397962 -0.00406999 0.00520398
37 1 Na -0.00310941 0.00428879 -0.00523423
38 1 Na -0.00523340 0.00279544 0.00442007
39 1 Na 0.00594360 -0.00573885 0.00573518
40 1 Na -0.00366446 0.00588596 0.00506311
41 1 Na 0.00532737 0.00534184 -0.00316462
42 1 Na -0.00526925 -0.00422497 -0.00508674
43 1 Na -0.00510676 -0.00545590 -0.00540927
44 1 Na 0.00528365 -0.00519081 0.00606846
45 1 Na -0.00326779 -0.00341459 0.00551592
46 1 Na -0.00593688 -0.00540382 -0.00463629
47 1 Na 0.00456410 0.00503015 -0.00289642
48 1 Na 0.00471763 0.00321917 0.00518610
49 1 Na -0.00354174 -0.00591846 -0.00526262
50 1 Na 0.00453098 -0.00553798 0.00518175
51 1 Na 0.00479905 0.00584326 0.00605782
52 1 Na 0.00358542 -0.00429798 0.00358579
53 1 Na 0.00447885 0.00214433 0.00383255
54 1 Na 0.00566842 0.00538596 0.00510519
55 1 Na -0.00349812 -0.00558680 -0.00351415
56 1 Na -0.00467119 -0.00469378 0.00574115
57 1 Na 0.00365245 0.00576055 -0.00493282
58 1 Na 0.00278581 -0.00538627 0.00351666
59 1 Na 0.00541873 0.00555271 0.00347948
60 1 Na 0.00516737 -0.00601339 -0.00578584
61 1 Na -0.00500318 0.00407669 0.00375403
62 1 Na 0.00472797 -0.00453736 0.00518249
63 1 Na -0.00615589 0.00517172 -0.00607347
64 1 Na 0.00389422 -0.00486073 0.00391394
65 1 Na -0.00447269 0.00407051 -0.00350149
66 1 Na 0.00517796 -0.00459499 0.00353114
67 1 Na -0.00475586 0.00442286 0.00355885
68 1 Na 0.00326789 0.00415532 0.00300484
69 1 Na 0.00472930 0.00550284 0.00527668
70 1 Na 0.00373278 0.00482557 -0.00247948
71 1 Na 0.00409177 0.00404604 0.00188380
72 1 Na 0.00584252 -0.00454237 -0.00568723
73 1 Na 0.00432091 -0.00319624 0.00454327
74 1 Na -0.00507915 0.00319640 -0.00450817
75 1 Na -0.00470737 -0.00507730 -0.00526058
76 1 Na -0.00495761 -0.00319469 -0.00538129
77 1 Na -0.00423088 -0.00352240 0.00250323
78 1 Na -0.00536964 0.00540072 -0.00379642
79 1 Na 0.00490804 -0.00572889 -0.00433635
80 1 Na 0.00505894 0.00247187 -0.00539951
81 1 Na -0.00501374 0.00406228 0.00279549
82 1 Na -0.00301519 0.00455923 -0.00423231
83 1 Na 0.00595514 -0.00331484 0.00589443
84 1 Na -0.00516691 0.00336381 0.00407061
85 1 Na -0.00436469 -0.00565336 -0.00537989
86 1 Na -0.00571635 0.00457658 0.00377679
87 1 Na 0.00585588 0.00308266 0.00572189
88 1 Na 0.00391848 -0.00492282 0.00419506
89 1 Na 0.00274604 0.00336987 -0.00387796
90 1 Na -0.00616051 0.00436924 -0.00573296
91 1 Na -0.00501179 0.00540311 -0.00412245
92 1 Na 0.00454885 0.00508394 0.00554002
93 1 Na -0.00552210 0.00533864 -0.00295089
94 1 Na -0.00583891 0.00413108 -0.00465852
95 1 Na -0.00427311 0.00489696 0.00329940
96 1 Na 0.00493447 0.00492942 0.00586895
97 1 Na 0.00403113 0.00481122 -0.00338459
98 1 Na 0.00460218 0.00427998 -0.00439806
99 1 Na 0.00580711 0.00488034 0.00599707
100 1 Na 0.00530889 -0.00447627 0.00536951
101 1 Na -0.00430453 -0.00439470 -0.00543450
102 1 Na 0.00359486 -0.00474938 -0.00562954
103 1 Na 0.00501781 -0.00402250 -0.00579862
104 1 Na 0.00484555 -0.00556759 0.00552892
105 1 Na 0.00114484 0.00405029 0.00548636
106 1 Na -0.00347411 0.00451872 0.00321304
107 1 Na 0.00362681 -0.00257451 0.00322849
108 1 Na -0.00374589 0.00389351 -0.00583988
109 1 Na 0.00597926 0.00578385 0.00431977
110 1 Na 0.00338896 -0.00517579 0.00355686
111 1 Na 0.00368256 -0.00380237 -0.00531357
112 1 Na 0.00300413 0.00330160 0.00377822
113 1 Na -0.00192267 -0.00494557 -0.00560783
114 1 Na 0.00473968 0.00578371 0.00401576
115 1 Na -0.00254803 0.00355156 -0.00240363
116 1 Na 0.00402067 0.00558662 -0.00374668
117 1 Na 0.00560462 -0.00431312 -0.00571667
118 1 Na 0.00413072 0.00391981 0.00496150
119 1 Na 0.00546482 0.00434021 -0.00345766
120 1 Na 0.00299791 -0.00467874 0.00459626
121 1 Na 0.00473708 -0.00562614 0.00485691
122 1 Na 0.00565894 -0.00481818 0.00503732
123 1 Na 0.00537463 -0.00474517 -0.00589086
124 1 Na 0.00443791 0.00238209 -0.00469641
125 1 Na -0.00480445 0.00498149 -0.00510586
126 1 Na 0.00342946 -0.00544552 0.00352214
127 1 Na -0.00448332 -0.00377786 -0.00419731
128 1 Na 0.00464199 0.00596007 0.00497018
SUM OF ATOMIC FORCES 0.08253413 0.06818929 0.03310679 0.11206124
Centre of mass motion (COM): x = 0.0000037548
y = 0.0000039861
z = 0.0000036377
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 4
TIME [fs] = 2.000000
CONSERVED QUANTITY [hartree] = -0.603736246983E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 248.93 296.33
ENERGY DRIFT PER ATOM [K] = -0.202282732903E+01 -0.151253360025E+01
POTENTIAL ENERGY[hartree] = -0.603755820908E+04 -0.603755187695E+04
KINETIC ENERGY [hartree] = 0.205537641460E+00 0.191764836087E+00
TEMPERATURE [K] = 340.701 317.871
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4224
Total number of matrix elements: 342144
Average number of particle pairs: 66
Maximum number of particle pairs: 84
Average number of matrix element: 5346
Maximum number of matrix elements: 6804
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4032
Percentage non-zero blocks: 48.84
Average number of blocks per CPU: 63
Maximum number of blocks per CPU: 76
Average number of matrix elements per CPU: 5113
Maximum number of matrix elements per CPU: 6166
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9261498739 0.0738501261
Core density on regular grids: 1151.9949037020 -0.0050962980
Total charge density on r-space grids: 0.0687538282
Total charge density g-space grids: 0.0687538282
1 Broy./Diag. 0.10E+00 4.7 0.00616884 -6037.5602024634 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9261499008 0.0738500992
Core density on regular grids: 1151.9949037020 -0.0050962980
Total charge density on r-space grids: 0.0687538013
Total charge density g-space grids: 0.0687538013
2 Broy./Diag. 0.10E+00 6.9 0.00004400 -6037.5549114407 5.29E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9261501494 0.0738498506
Core density on regular grids: 1151.9949037020 -0.0050962980
Total charge density on r-space grids: 0.0687535527
Total charge density g-space grids: 0.0687535527
3 Broy./Diag. 0.10E+00 7.8 0.00038557 -6037.5596631151 -4.75E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9261501618 0.0738498382
Core density on regular grids: 1151.9949037020 -0.0050962980
Total charge density on r-space grids: 0.0687535402
Total charge density g-space grids: 0.0687535402
4 Broy./Diag. 0.10E+00 8.2 0.00006594 -6037.5616221986 -1.96E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9261501881 0.0738498119
Core density on regular grids: 1151.9949037020 -0.0050962980
Total charge density on r-space grids: 0.0687535139
Total charge density g-space grids: 0.0687535139
5 Broy./Diag. 0.10E+00 8.8 0.00020290 -6037.5619114864 -2.89E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9261501849 0.0738498151
Core density on regular grids: 1151.9949037020 -0.0050962980
Total charge density on r-space grids: 0.0687535171
Total charge density g-space grids: 0.0687535171
6 Broy./Diag. 0.10E+00 9.6 0.00006452 -6037.5618627741 4.87E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9261501792 0.0738498208
Core density on regular grids: 1151.9949037020 -0.0050962980
Total charge density on r-space grids: 0.0687535228
Total charge density g-space grids: 0.0687535228
7 Broy./Diag. 0.10E+00 10.5 0.00009299 -6037.5615469079 3.16E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9261501784 0.0738498216
Core density on regular grids: 1151.9949037020 -0.0050962980
Total charge density on r-space grids: 0.0687535236
Total charge density g-space grids: 0.0687535236
8 Broy./Diag. 0.10E+00 11.6 0.00001232 -6037.5616091853 -6.23E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9261501759 0.0738498241
Core density on regular grids: 1151.9949037020 -0.0050962980
Total charge density on r-space grids: 0.0687535261
Total charge density g-space grids: 0.0687535261
9 Broy./Diag. 0.10E+00 12.9 0.00004424 -6037.5618424068 -2.33E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9261501762 0.0738498238
Core density on regular grids: 1151.9949037020 -0.0050962980
Total charge density on r-space grids: 0.0687535258
Total charge density g-space grids: 0.0687535258
10 Broy./Diag. 0.10E+00 14.3 0.00000183 -6037.5619062349 -6.38E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9261501785 0.0738498215
Core density on regular grids: 1151.9949037020 -0.0050962980
Total charge density on r-space grids: 0.0687535235
Total charge density g-space grids: 0.0687535235
11 Broy./Diag. 0.10E+00 14.4 0.00001312 -6037.5618522376 5.40E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9261501783 0.0738498217
Core density on regular grids: 1151.9949037020 -0.0050962980
Total charge density on r-space grids: 0.0687535237
Total charge density g-space grids: 0.0687535237
12 Broy./Diag. 0.10E+00 14.3 0.00000122 -6037.5618272645 2.50E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9261501771 0.0738498229
Core density on regular grids: 1151.9949037020 -0.0050962980
Total charge density on r-space grids: 0.0687535249
Total charge density g-space grids: 0.0687535249
13 Broy./Diag. 0.10E+00 14.3 0.00000547 -6037.5618211723 6.09E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9261501769 0.0738498231
Core density on regular grids: 1151.9949037020 -0.0050962980
Total charge density on r-space grids: 0.0687535251
Total charge density g-space grids: 0.0687535251
14 Broy./Diag. 0.10E+00 14.3 0.00000157 -6037.5618199485 1.22E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9261501767 0.0738498233
Core density on regular grids: 1151.9949037020 -0.0050962980
Total charge density on r-space grids: 0.0687535253
Total charge density g-space grids: 0.0687535253
15 Broy./Diag. 0.10E+00 14.3 0.00000260 -6037.5618247364 -4.79E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9261501767 0.0738498233
Core density on regular grids: 1151.9949037020 -0.0050962980
Total charge density on r-space grids: 0.0687535253
Total charge density g-space grids: 0.0687535253
16 Broy./Diag. 0.10E+00 14.3 0.00000144 -6037.5618284140 -3.68E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9261501768 0.0738498232
Core density on regular grids: 1151.9949037020 -0.0050962980
Total charge density on r-space grids: 0.0687535252
Total charge density g-space grids: 0.0687535252
17 Broy./Diag. 0.10E+00 14.3 0.00000110 -6037.5618306066 -2.19E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9261501768 0.0738498232
Core density on regular grids: 1151.9949037020 -0.0050962980
Total charge density on r-space grids: 0.0687535252
Total charge density g-space grids: 0.0687535252
18 Broy./Diag. 0.10E+00 14.3 0.00000021 -6037.5618299179 6.89E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9261501769 0.0738498231
Core density on regular grids: 1151.9949037020 -0.0050962980
Total charge density on r-space grids: 0.0687535252
Total charge density g-space grids: 0.0687535252
19 Broy./Diag. 0.10E+00 14.2 0.00000051 -6037.5618269480 2.97E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9261501769 0.0738498231
Core density on regular grids: 1151.9949037020 -0.0050962980
Total charge density on r-space grids: 0.0687535252
Total charge density g-space grids: 0.0687535252
20 Broy./Diag. 0.10E+00 14.2 0.00000003 -6037.5618259421 1.01E-06
*** SCF run converged in 20 steps ***
Electronic density on regular grids: -1151.9261501769 0.0738498231
Core density on regular grids: 1151.9949037020 -0.0050962980
Total charge density on r-space grids: 0.0687535252
Total charge density g-space grids: 0.0687535252
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.70228325882226
Hartree energy: 3418.81258335997427
Exchange-correlation energy: -901.42543126682767
Electronic entropic energy: -0.02051640754952
Fermi energy: 0.04228573755997
Total energy: -6037.56182594213715
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.999245 0.000755
2 Na 1 9.000409 -0.000409
3 Na 1 8.999425 0.000575
4 Na 1 9.000329 -0.000329
5 Na 1 8.998445 0.001555
6 Na 1 9.000723 -0.000723
7 Na 1 8.998214 0.001786
8 Na 1 9.000353 -0.000353
9 Na 1 9.000703 -0.000703
10 Na 1 8.999220 0.000780
11 Na 1 9.001470 -0.001470
12 Na 1 9.000036 -0.000036
13 Na 1 9.001013 -0.001013
14 Na 1 8.998283 0.001717
15 Na 1 9.000294 -0.000294
16 Na 1 8.999862 0.000138
17 Na 1 8.998994 0.001006
18 Na 1 9.000720 -0.000720
19 Na 1 8.999815 0.000185
20 Na 1 8.999912 0.000088
21 Na 1 9.000256 -0.000256
22 Na 1 8.999049 0.000951
23 Na 1 8.998629 0.001371
24 Na 1 9.000951 -0.000951
25 Na 1 8.999367 0.000633
26 Na 1 9.000784 -0.000784
27 Na 1 8.999155 0.000845
28 Na 1 9.000247 -0.000247
29 Na 1 8.999456 0.000544
30 Na 1 8.999728 0.000272
31 Na 1 8.999344 0.000656
32 Na 1 8.999883 0.000117
33 Na 1 8.999354 0.000646
34 Na 1 8.998649 0.001351
35 Na 1 8.999253 0.000747
36 Na 1 8.999403 0.000597
37 Na 1 9.000013 -0.000013
38 Na 1 8.999366 0.000634
39 Na 1 9.001145 -0.001145
40 Na 1 8.998997 0.001003
41 Na 1 8.999872 0.000128
42 Na 1 9.000958 -0.000958
43 Na 1 9.000590 -0.000590
44 Na 1 9.000679 -0.000679
45 Na 1 8.999932 0.000068
46 Na 1 9.000497 -0.000497
47 Na 1 8.999477 0.000523
48 Na 1 9.001165 -0.001165
49 Na 1 8.998871 0.001129
50 Na 1 9.000061 -0.000061
51 Na 1 9.001351 -0.001351
52 Na 1 8.999726 0.000274
53 Na 1 9.000462 -0.000462
54 Na 1 8.999486 0.000514
55 Na 1 9.000386 -0.000386
56 Na 1 9.000436 -0.000436
57 Na 1 9.001089 -0.001089
58 Na 1 9.000164 -0.000164
59 Na 1 8.999625 0.000375
60 Na 1 9.000066 -0.000066
61 Na 1 9.000557 -0.000557
62 Na 1 8.999985 0.000015
63 Na 1 9.001147 -0.001147
64 Na 1 8.998472 0.001528
65 Na 1 9.000374 -0.000374
66 Na 1 9.000036 -0.000036
67 Na 1 8.999991 0.000009
68 Na 1 8.999795 0.000205
69 Na 1 8.999566 0.000434
70 Na 1 8.999643 0.000357
71 Na 1 9.001461 -0.001461
72 Na 1 8.999292 0.000708
73 Na 1 9.000993 -0.000993
74 Na 1 9.000265 -0.000265
75 Na 1 9.000169 -0.000169
76 Na 1 9.000876 -0.000876
77 Na 1 8.998946 0.001054
78 Na 1 9.000615 -0.000615
79 Na 1 9.000606 -0.000606
80 Na 1 9.000825 -0.000825
81 Na 1 8.999309 0.000691
82 Na 1 8.998884 0.001116
83 Na 1 8.999961 0.000039
84 Na 1 8.999838 0.000162
85 Na 1 8.999159 0.000841
86 Na 1 8.999795 0.000205
87 Na 1 8.999628 0.000372
88 Na 1 8.999830 0.000170
89 Na 1 8.999116 0.000884
90 Na 1 9.000900 -0.000900
91 Na 1 8.999812 0.000188
92 Na 1 9.000808 -0.000808
93 Na 1 8.999724 0.000276
94 Na 1 9.000360 -0.000360
95 Na 1 9.000333 -0.000333
96 Na 1 8.998846 0.001154
97 Na 1 9.000700 -0.000700
98 Na 1 8.999789 0.000211
99 Na 1 8.998787 0.001213
100 Na 1 9.000527 -0.000527
101 Na 1 8.999665 0.000335
102 Na 1 9.000517 -0.000517
103 Na 1 8.999571 0.000429
104 Na 1 8.999570 0.000430
105 Na 1 9.001126 -0.001126
106 Na 1 8.998599 0.001401
107 Na 1 9.000520 -0.000520
108 Na 1 9.000287 -0.000287
109 Na 1 8.999523 0.000477
110 Na 1 8.999092 0.000908
111 Na 1 9.001686 -0.001686
112 Na 1 8.999950 0.000050
113 Na 1 8.999055 0.000945
114 Na 1 9.000475 -0.000475
115 Na 1 9.000119 -0.000119
116 Na 1 9.000227 -0.000227
117 Na 1 9.001050 -0.001050
118 Na 1 9.000268 -0.000268
119 Na 1 9.000316 -0.000316
120 Na 1 9.000594 -0.000594
121 Na 1 9.000256 -0.000256
122 Na 1 9.000576 -0.000576
123 Na 1 9.000738 -0.000738
124 Na 1 9.000412 -0.000412
125 Na 1 9.000769 -0.000769
126 Na 1 8.999323 0.000677
127 Na 1 9.001117 -0.001117
128 Na 1 8.999493 0.000507
# Total charge 1152.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.004 -0.004
2 Na 1 9.000 9.003 -0.003
3 Na 1 9.000 9.003 -0.003
4 Na 1 9.000 9.003 -0.003
5 Na 1 9.000 9.004 -0.004
6 Na 1 9.000 9.004 -0.004
7 Na 1 9.000 9.004 -0.004
8 Na 1 9.000 9.003 -0.003
9 Na 1 9.000 9.003 -0.003
10 Na 1 9.000 9.004 -0.004
11 Na 1 9.000 9.003 -0.003
12 Na 1 9.000 9.003 -0.003
13 Na 1 9.000 9.003 -0.003
14 Na 1 9.000 9.004 -0.004
15 Na 1 9.000 9.003 -0.003
16 Na 1 9.000 9.003 -0.003
17 Na 1 9.000 9.004 -0.004
18 Na 1 9.000 9.003 -0.003
19 Na 1 9.000 9.003 -0.003
20 Na 1 9.000 9.004 -0.004
21 Na 1 9.000 9.004 -0.004
22 Na 1 9.000 9.004 -0.004
23 Na 1 9.000 9.004 -0.004
24 Na 1 9.000 9.003 -0.003
25 Na 1 9.000 9.004 -0.004
26 Na 1 9.000 9.003 -0.003
27 Na 1 9.000 9.003 -0.003
28 Na 1 9.000 9.003 -0.003
29 Na 1 9.000 9.003 -0.003
30 Na 1 9.000 9.004 -0.004
31 Na 1 9.000 9.004 -0.004
32 Na 1 9.000 9.003 -0.003
33 Na 1 9.000 9.004 -0.004
34 Na 1 9.000 9.004 -0.004
35 Na 1 9.000 9.004 -0.004
36 Na 1 9.000 9.003 -0.003
37 Na 1 9.000 9.004 -0.004
38 Na 1 9.000 9.003 -0.003
39 Na 1 9.000 9.003 -0.003
40 Na 1 9.000 9.004 -0.004
41 Na 1 9.000 9.003 -0.003
42 Na 1 9.000 9.003 -0.003
43 Na 1 9.000 9.003 -0.003
44 Na 1 9.000 9.003 -0.003
45 Na 1 9.000 9.003 -0.003
46 Na 1 9.000 9.003 -0.003
47 Na 1 9.000 9.003 -0.003
48 Na 1 9.000 9.003 -0.003
49 Na 1 9.000 9.004 -0.004
50 Na 1 9.000 9.003 -0.003
51 Na 1 9.000 9.003 -0.003
52 Na 1 9.000 9.004 -0.004
53 Na 1 9.000 9.003 -0.003
54 Na 1 9.000 9.004 -0.004
55 Na 1 9.000 9.004 -0.004
56 Na 1 9.000 9.003 -0.003
57 Na 1 9.000 9.003 -0.003
58 Na 1 9.000 9.004 -0.004
59 Na 1 9.000 9.003 -0.003
60 Na 1 9.000 9.003 -0.003
61 Na 1 9.000 9.003 -0.003
62 Na 1 9.000 9.003 -0.003
63 Na 1 9.000 9.003 -0.003
64 Na 1 9.000 9.004 -0.004
65 Na 1 9.000 9.004 -0.004
66 Na 1 9.000 9.003 -0.003
67 Na 1 9.000 9.004 -0.004
68 Na 1 9.000 9.004 -0.004
69 Na 1 9.000 9.004 -0.004
70 Na 1 9.000 9.004 -0.004
71 Na 1 9.000 9.003 -0.003
72 Na 1 9.000 9.003 -0.003
73 Na 1 9.000 9.003 -0.003
74 Na 1 9.000 9.003 -0.003
75 Na 1 9.000 9.003 -0.003
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.004 -0.004
78 Na 1 9.000 9.003 -0.003
79 Na 1 9.000 9.003 -0.003
80 Na 1 9.000 9.003 -0.003
81 Na 1 9.000 9.004 -0.004
82 Na 1 9.000 9.004 -0.004
83 Na 1 9.000 9.004 -0.004
84 Na 1 9.000 9.003 -0.003
85 Na 1 9.000 9.004 -0.004
86 Na 1 9.000 9.003 -0.003
87 Na 1 9.000 9.004 -0.004
88 Na 1 9.000 9.004 -0.004
89 Na 1 9.000 9.004 -0.004
90 Na 1 9.000 9.003 -0.003
91 Na 1 9.000 9.003 -0.003
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.003 -0.003
94 Na 1 9.000 9.003 -0.003
95 Na 1 9.000 9.003 -0.003
96 Na 1 9.000 9.004 -0.004
97 Na 1 9.000 9.003 -0.003
98 Na 1 9.000 9.004 -0.004
99 Na 1 9.000 9.004 -0.004
100 Na 1 9.000 9.003 -0.003
101 Na 1 9.000 9.004 -0.004
102 Na 1 9.000 9.003 -0.003
103 Na 1 9.000 9.003 -0.003
104 Na 1 9.000 9.004 -0.004
105 Na 1 9.000 9.003 -0.003
106 Na 1 9.000 9.004 -0.004
107 Na 1 9.000 9.003 -0.003
108 Na 1 9.000 9.003 -0.003
109 Na 1 9.000 9.004 -0.004
110 Na 1 9.000 9.004 -0.004
111 Na 1 9.000 9.003 -0.003
112 Na 1 9.000 9.003 -0.003
113 Na 1 9.000 9.004 -0.004
114 Na 1 9.000 9.004 -0.004
115 Na 1 9.000 9.003 -0.003
116 Na 1 9.000 9.003 -0.003
117 Na 1 9.000 9.003 -0.003
118 Na 1 9.000 9.004 -0.004
119 Na 1 9.000 9.003 -0.003
120 Na 1 9.000 9.003 -0.003
121 Na 1 9.000 9.003 -0.003
122 Na 1 9.000 9.003 -0.003
123 Na 1 9.000 9.003 -0.003
124 Na 1 9.000 9.003 -0.003
125 Na 1 9.000 9.003 -0.003
126 Na 1 9.000 9.003 -0.003
127 Na 1 9.000 9.003 -0.003
128 Na 1 9.000 9.004 -0.004
Total Charge -0.439
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9261501768 0.0738498232
Core density on regular grids: 1151.9949037020 -0.0050962980
Total charge density on r-space grids: 0.0687535252
Total charge density g-space grids: 0.0687535252
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.561827166565308
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na 0.00258014 -0.00391135 -0.00503869
2 1 Na 0.00456690 -0.00523078 -0.00508384
3 1 Na -0.00479916 -0.00432609 -0.00381506
4 1 Na 0.00159152 -0.00304642 0.00367759
5 1 Na 0.00220220 -0.00426447 0.00474309
6 1 Na 0.00411005 -0.00432958 0.00255593
7 1 Na 0.00569847 -0.00457588 0.00360427
8 1 Na -0.00278888 -0.00354390 -0.00472680
9 1 Na -0.00337134 0.00353530 -0.00369250
10 1 Na -0.00529049 0.00156072 -0.00468718
11 1 Na -0.00474405 0.00230422 -0.00441968
12 1 Na 0.00411996 -0.00522803 0.00297181
13 1 Na 0.00585644 0.00479762 -0.00357125
14 1 Na -0.00445357 -0.00570706 0.00343925
15 1 Na -0.00545361 0.00211521 0.00524098
16 1 Na 0.00176284 0.00413336 0.00422832
17 1 Na -0.00537727 -0.00326030 0.00350582
18 1 Na -0.00533143 0.00441577 0.00473998
19 1 Na 0.00466051 0.00555300 -0.00584707
20 1 Na -0.00448068 0.00342997 0.00438398
21 1 Na 0.00454167 0.00541988 0.00155883
22 1 Na -0.00371224 0.00538315 -0.00545643
23 1 Na 0.00295561 0.00527277 -0.00515389
24 1 Na -0.00055437 0.00561523 0.00486989
25 1 Na -0.00351422 0.00361279 -0.00430089
26 1 Na 0.00258345 0.00300190 0.00282239
27 1 Na 0.00451102 -0.00305011 0.00444266
28 1 Na 0.00491760 0.00522060 0.00557985
29 1 Na -0.00238481 0.00558309 0.00423122
30 1 Na -0.00347509 0.00523059 -0.00554226
31 1 Na -0.00530739 0.00276636 0.00341367
32 1 Na -0.00433982 0.00394131 0.00305705
33 1 Na 0.00152140 0.00311021 0.00310094
34 1 Na 0.00472999 -0.00397805 -0.00430042
35 1 Na 0.00198060 0.00403855 -0.00428032
36 1 Na -0.00346358 -0.00360590 0.00500002
37 1 Na -0.00240284 0.00386913 -0.00490122
38 1 Na -0.00495553 0.00208667 0.00410413
39 1 Na 0.00584704 -0.00554856 0.00568443
40 1 Na -0.00309554 0.00579064 0.00491859
41 1 Na 0.00513583 0.00515189 -0.00252882
42 1 Na -0.00494562 -0.00373353 -0.00477339
43 1 Na -0.00474284 -0.00516211 -0.00509291
44 1 Na 0.00507683 -0.00483425 0.00601655
45 1 Na -0.00260236 -0.00278339 0.00540907
46 1 Na -0.00570766 -0.00507693 -0.00415474
47 1 Na 0.00424077 0.00478595 -0.00210263
48 1 Na 0.00445588 0.00266103 0.00507123
49 1 Na -0.00295228 -0.00571714 -0.00500160
50 1 Na 0.00418892 -0.00520815 0.00491222
51 1 Na 0.00448525 0.00577940 0.00599768
52 1 Na 0.00309203 -0.00380869 0.00309374
53 1 Na 0.00415782 0.00128837 0.00340583
54 1 Na 0.00555677 0.00525791 0.00491362
55 1 Na -0.00287653 -0.00533937 -0.00283460
56 1 Na -0.00426718 -0.00425770 0.00569592
57 1 Na 0.00317798 0.00572237 -0.00464401
58 1 Na 0.00206870 -0.00506823 0.00294323
59 1 Na 0.00527045 0.00547766 0.00296422
60 1 Na 0.00489635 -0.00571225 -0.00551149
61 1 Na -0.00468855 0.00372616 0.00332335
62 1 Na 0.00444332 -0.00403931 0.00500311
63 1 Na -0.00599663 0.00496285 -0.00582292
64 1 Na 0.00346808 -0.00442538 0.00355153
65 1 Na -0.00403644 0.00362182 -0.00293169
66 1 Na 0.00501413 -0.00423163 0.00301773
67 1 Na -0.00435337 0.00403598 0.00305515
68 1 Na 0.00273212 0.00374483 0.00236522
69 1 Na 0.00445914 0.00528813 0.00509721
70 1 Na 0.00328800 0.00454393 -0.00154044
71 1 Na 0.00372084 0.00361054 0.00097659
72 1 Na 0.00577335 -0.00412960 -0.00534855
73 1 Na 0.00397817 -0.00254398 0.00418036
74 1 Na -0.00471928 0.00261911 -0.00410866
75 1 Na -0.00427319 -0.00473130 -0.00494870
76 1 Na -0.00456911 -0.00250658 -0.00507924
77 1 Na -0.00374352 -0.00291998 0.00175421
78 1 Na -0.00505155 0.00521102 -0.00322338
79 1 Na 0.00466028 -0.00551168 -0.00382540
80 1 Na 0.00486091 0.00166404 -0.00508451
81 1 Na -0.00466564 0.00366770 0.00205201
82 1 Na -0.00226563 0.00427593 -0.00380190
83 1 Na 0.00591955 -0.00263240 0.00581050
84 1 Na -0.00483690 0.00285522 0.00366562
85 1 Na -0.00386167 -0.00534665 -0.00503649
86 1 Na -0.00547811 0.00429889 0.00334858
87 1 Na 0.00583940 0.00247724 0.00570801
88 1 Na 0.00352862 -0.00455219 0.00389299
89 1 Na 0.00207035 0.00286432 -0.00340222
90 1 Na -0.00597736 0.00405892 -0.00551912
91 1 Na -0.00464425 0.00527444 -0.00364382
92 1 Na 0.00425476 0.00494723 0.00541033
93 1 Na -0.00526392 0.00521331 -0.00217951
94 1 Na -0.00559217 0.00380014 -0.00421184
95 1 Na -0.00380705 0.00469554 0.00280138
96 1 Na 0.00473320 0.00477094 0.00590687
97 1 Na 0.00367450 0.00450149 -0.00280782
98 1 Na 0.00437964 0.00389185 -0.00399921
99 1 Na 0.00578229 0.00454397 0.00592510
100 1 Na 0.00519709 -0.00407457 0.00520880
101 1 Na -0.00378625 -0.00399025 -0.00511435
102 1 Na 0.00317173 -0.00439436 -0.00536205
103 1 Na 0.00482680 -0.00354840 -0.00552983
104 1 Na 0.00466483 -0.00535102 0.00546984
105 1 Na 0.00001111 0.00363539 0.00537380
106 1 Na -0.00279440 0.00419660 0.00260840
107 1 Na 0.00318387 -0.00175934 0.00263767
108 1 Na -0.00311244 0.00345815 -0.00565404
109 1 Na 0.00599965 0.00568711 0.00397845
110 1 Na 0.00291020 -0.00488281 0.00307890
111 1 Na 0.00325312 -0.00325956 -0.00497766
112 1 Na 0.00244598 0.00275668 0.00338797
113 1 Na -0.00077405 -0.00458051 -0.00543986
114 1 Na 0.00455442 0.00573991 0.00358053
115 1 Na -0.00167752 0.00307820 -0.00155240
116 1 Na 0.00369835 0.00550247 -0.00319941
117 1 Na 0.00551568 -0.00379275 -0.00544890
118 1 Na 0.00383492 0.00354208 0.00477984
119 1 Na 0.00537235 0.00402727 -0.00281135
120 1 Na 0.00244576 -0.00427180 0.00435301
121 1 Na 0.00448573 -0.00531932 0.00452137
122 1 Na 0.00561005 -0.00435230 0.00476181
123 1 Na 0.00524321 -0.00426790 -0.00568284
124 1 Na 0.00417025 0.00164045 -0.00432812
125 1 Na -0.00433693 0.00478023 -0.00472480
126 1 Na 0.00294497 -0.00513480 0.00302623
127 1 Na -0.00399318 -0.00318741 -0.00366244
128 1 Na 0.00443152 0.00602310 0.00481904
SUM OF ATOMIC FORCES 0.08140374 0.06709984 0.03326434 0.11061408
Centre of mass motion (COM): x = 0.0000040319
y = 0.0000042063
z = 0.0000037296
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 5
TIME [fs] = 2.500000
CONSERVED QUANTITY [hartree] = -0.603736240693E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 249.30 286.92
ENERGY DRIFT PER ATOM [K] = -0.186765387383E+01 -0.158355765496E+01
POTENTIAL ENERGY[hartree] = -0.603756182717E+04 -0.603755386699E+04
KINETIC ENERGY [hartree] = 0.205224732145E+00 0.194456815298E+00
TEMPERATURE [K] = 340.183 322.334
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4224
Total number of matrix elements: 342144
Average number of particle pairs: 66
Maximum number of particle pairs: 84
Average number of matrix element: 5346
Maximum number of matrix elements: 6804
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4032
Percentage non-zero blocks: 48.84
Average number of blocks per CPU: 63
Maximum number of blocks per CPU: 76
Average number of matrix elements per CPU: 5113
Maximum number of matrix elements per CPU: 6166
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9280192691 0.0719807309
Core density on regular grids: 1151.9948919394 -0.0051080606
Total charge density on r-space grids: 0.0668726703
Total charge density g-space grids: 0.0668726703
1 Broy./Diag. 0.10E+00 5.0 0.00652653 -6037.5632870744 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9280192855 0.0719807145
Core density on regular grids: 1151.9948919394 -0.0051080606
Total charge density on r-space grids: 0.0668726538
Total charge density g-space grids: 0.0668726538
2 Broy./Diag. 0.10E+00 6.9 0.00004166 -6037.5552276115 8.06E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9280194443 0.0719805557
Core density on regular grids: 1151.9948919394 -0.0051080606
Total charge density on r-space grids: 0.0668724950
Total charge density g-space grids: 0.0668724950
3 Broy./Diag. 0.10E+00 7.8 0.00038043 -6037.5621810794 -6.95E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9280194520 0.0719805480
Core density on regular grids: 1151.9948919394 -0.0051080606
Total charge density on r-space grids: 0.0668724873
Total charge density g-space grids: 0.0668724873
4 Broy./Diag. 0.10E+00 8.2 0.00005113 -6037.5649523314 -2.77E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9280194742 0.0719805258
Core density on regular grids: 1151.9948919394 -0.0051080606
Total charge density on r-space grids: 0.0668724652
Total charge density g-space grids: 0.0668724652
5 Broy./Diag. 0.10E+00 8.8 0.00019485 -6037.5651034963 -1.51E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9280194785 0.0719805215
Core density on regular grids: 1151.9948919394 -0.0051080606
Total charge density on r-space grids: 0.0668724608
Total charge density g-space grids: 0.0668724608
6 Broy./Diag. 0.10E+00 9.6 0.00007863 -6037.5649221456 1.81E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9280194818 0.0719805182
Core density on regular grids: 1151.9948919394 -0.0051080606
Total charge density on r-space grids: 0.0668724576
Total charge density g-space grids: 0.0668724576
7 Broy./Diag. 0.10E+00 10.6 0.00008624 -6037.5645593074 3.63E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9280194790 0.0719805210
Core density on regular grids: 1151.9948919394 -0.0051080606
Total charge density on r-space grids: 0.0668724603
Total charge density g-space grids: 0.0668724603
8 Broy./Diag. 0.10E+00 11.6 0.00001493 -6037.5646662926 -1.07E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9280194713 0.0719805287
Core density on regular grids: 1151.9948919394 -0.0051080606
Total charge density on r-space grids: 0.0668724681
Total charge density g-space grids: 0.0668724681
9 Broy./Diag. 0.10E+00 12.9 0.00004041 -6037.5649810919 -3.15E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9280194718 0.0719805282
Core density on regular grids: 1151.9948919394 -0.0051080606
Total charge density on r-space grids: 0.0668724676
Total charge density g-space grids: 0.0668724676
10 Broy./Diag. 0.10E+00 14.2 0.00000226 -6037.5650656328 -8.45E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9280194753 0.0719805247
Core density on regular grids: 1151.9948919394 -0.0051080606
Total charge density on r-space grids: 0.0668724641
Total charge density g-space grids: 0.0668724641
11 Broy./Diag. 0.10E+00 14.3 0.00001502 -6037.5649934672 7.22E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9280194751 0.0719805249
Core density on regular grids: 1151.9948919394 -0.0051080606
Total charge density on r-space grids: 0.0668724642
Total charge density g-space grids: 0.0668724642
12 Broy./Diag. 0.10E+00 14.3 0.00000118 -6037.5649594654 3.40E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9280194740 0.0719805260
Core density on regular grids: 1151.9948919394 -0.0051080606
Total charge density on r-space grids: 0.0668724654
Total charge density g-space grids: 0.0668724654
13 Broy./Diag. 0.10E+00 14.2 0.00000522 -6037.5649491712 1.03E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9280194738 0.0719805262
Core density on regular grids: 1151.9948919394 -0.0051080606
Total charge density on r-space grids: 0.0668724656
Total charge density g-space grids: 0.0668724656
14 Broy./Diag. 0.10E+00 15.1 0.00000157 -6037.5649463055 2.87E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9280194735 0.0719805265
Core density on regular grids: 1151.9948919394 -0.0051080606
Total charge density on r-space grids: 0.0668724659
Total charge density g-space grids: 0.0668724659
15 Broy./Diag. 0.10E+00 14.3 0.00000276 -6037.5649529379 -6.63E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9280194735 0.0719805265
Core density on regular grids: 1151.9948919394 -0.0051080606
Total charge density on r-space grids: 0.0668724659
Total charge density g-space grids: 0.0668724659
16 Broy./Diag. 0.10E+00 14.3 0.00000156 -6037.5649582390 -5.30E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9280194735 0.0719805265
Core density on regular grids: 1151.9948919394 -0.0051080606
Total charge density on r-space grids: 0.0668724659
Total charge density g-space grids: 0.0668724659
17 Broy./Diag. 0.10E+00 14.2 0.00000114 -6037.5649614164 -3.18E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9280194735 0.0719805265
Core density on regular grids: 1151.9948919394 -0.0051080606
Total charge density on r-space grids: 0.0668724658
Total charge density g-space grids: 0.0668724658
18 Broy./Diag. 0.10E+00 14.2 0.00000024 -6037.5649604011 1.02E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9280194736 0.0719805264
Core density on regular grids: 1151.9948919394 -0.0051080606
Total charge density on r-space grids: 0.0668724657
Total charge density g-space grids: 0.0668724657
19 Broy./Diag. 0.10E+00 14.2 0.00000053 -6037.5649562671 4.13E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9280194736 0.0719805264
Core density on regular grids: 1151.9948919394 -0.0051080606
Total charge density on r-space grids: 0.0668724657
Total charge density g-space grids: 0.0668724657
20 Broy./Diag. 0.10E+00 14.3 0.00000004 -6037.5649549296 1.34E-06
*** SCF run converged in 20 steps ***
Electronic density on regular grids: -1151.9280194736 0.0719805264
Core density on regular grids: 1151.9948919394 -0.0051080606
Total charge density on r-space grids: 0.0668724657
Total charge density g-space grids: 0.0668724657
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.70343144117351
Hartree energy: 3418.80991917581969
Exchange-correlation energy: -901.42705824093457
Electronic entropic energy: -0.02050241909365
Fermi energy: 0.04228445316388
Total energy: -6037.56495492960130
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.999125 0.000875
2 Na 1 9.000449 -0.000449
3 Na 1 8.999298 0.000702
4 Na 1 9.000430 -0.000430
5 Na 1 8.998147 0.001853
6 Na 1 9.000816 -0.000816
7 Na 1 8.997870 0.002130
8 Na 1 9.000435 -0.000435
9 Na 1 9.000861 -0.000861
10 Na 1 8.999064 0.000936
11 Na 1 9.001793 -0.001793
12 Na 1 9.000034 -0.000034
13 Na 1 9.001227 -0.001227
14 Na 1 8.997814 0.002186
15 Na 1 9.000384 -0.000384
16 Na 1 8.999855 0.000145
17 Na 1 8.998818 0.001182
18 Na 1 9.000825 -0.000825
19 Na 1 8.999770 0.000230
20 Na 1 8.999879 0.000121
21 Na 1 9.000405 -0.000405
22 Na 1 8.998741 0.001259
23 Na 1 8.998357 0.001643
24 Na 1 9.001191 -0.001191
25 Na 1 8.999273 0.000727
26 Na 1 9.000970 -0.000970
27 Na 1 8.998979 0.001021
28 Na 1 9.000291 -0.000291
29 Na 1 8.999334 0.000666
30 Na 1 8.999666 0.000334
31 Na 1 8.999227 0.000773
32 Na 1 8.999878 0.000122
33 Na 1 8.999294 0.000706
34 Na 1 8.998256 0.001744
35 Na 1 8.999133 0.000867
36 Na 1 8.999249 0.000751
37 Na 1 9.000025 -0.000025
38 Na 1 8.999159 0.000841
39 Na 1 9.001367 -0.001367
40 Na 1 8.998756 0.001244
41 Na 1 8.999838 0.000162
42 Na 1 9.001136 -0.001136
43 Na 1 9.000689 -0.000689
44 Na 1 9.000805 -0.000805
45 Na 1 8.999949 0.000051
46 Na 1 9.000504 -0.000504
47 Na 1 8.999395 0.000605
48 Na 1 9.001461 -0.001461
49 Na 1 8.998648 0.001352
50 Na 1 9.000003 -0.000003
51 Na 1 9.001612 -0.001612
52 Na 1 8.999670 0.000330
53 Na 1 9.000594 -0.000594
54 Na 1 8.999331 0.000669
55 Na 1 9.000436 -0.000436
56 Na 1 9.000554 -0.000554
57 Na 1 9.001345 -0.001345
58 Na 1 9.000192 -0.000192
59 Na 1 8.999547 0.000453
60 Na 1 9.000056 -0.000056
61 Na 1 9.000679 -0.000679
62 Na 1 8.999953 0.000047
63 Na 1 9.001363 -0.001363
64 Na 1 8.998157 0.001843
65 Na 1 9.000482 -0.000482
66 Na 1 8.999994 0.000006
67 Na 1 9.000028 -0.000028
68 Na 1 8.999792 0.000208
69 Na 1 8.999479 0.000521
70 Na 1 8.999555 0.000445
71 Na 1 9.001865 -0.001865
72 Na 1 8.999113 0.000887
73 Na 1 9.001240 -0.001240
74 Na 1 9.000318 -0.000318
75 Na 1 9.000175 -0.000175
76 Na 1 9.001058 -0.001058
77 Na 1 8.998738 0.001262
78 Na 1 9.000723 -0.000723
79 Na 1 9.000710 -0.000710
80 Na 1 9.001012 -0.001012
81 Na 1 8.999185 0.000815
82 Na 1 8.998641 0.001359
83 Na 1 8.999935 0.000065
84 Na 1 8.999808 0.000192
85 Na 1 8.998966 0.001034
86 Na 1 8.999745 0.000255
87 Na 1 8.999548 0.000452
88 Na 1 8.999797 0.000203
89 Na 1 8.998988 0.001012
90 Na 1 9.001076 -0.001076
91 Na 1 8.999743 0.000257
92 Na 1 9.000989 -0.000989
93 Na 1 8.999671 0.000329
94 Na 1 9.000424 -0.000424
95 Na 1 9.000384 -0.000384
96 Na 1 8.998665 0.001335
97 Na 1 9.000902 -0.000902
98 Na 1 8.999747 0.000253
99 Na 1 8.998501 0.001499
100 Na 1 9.000598 -0.000598
101 Na 1 8.999562 0.000438
102 Na 1 9.000621 -0.000621
103 Na 1 8.999468 0.000532
104 Na 1 8.999485 0.000515
105 Na 1 9.001445 -0.001445
106 Na 1 8.998292 0.001708
107 Na 1 9.000645 -0.000645
108 Na 1 9.000337 -0.000337
109 Na 1 8.999420 0.000580
110 Na 1 8.998921 0.001079
111 Na 1 9.002010 -0.002010
112 Na 1 9.000016 -0.000016
113 Na 1 8.998851 0.001149
114 Na 1 9.000556 -0.000556
115 Na 1 9.000183 -0.000183
116 Na 1 9.000302 -0.000302
117 Na 1 9.001196 -0.001196
118 Na 1 9.000340 -0.000340
119 Na 1 9.000323 -0.000323
120 Na 1 9.000767 -0.000767
121 Na 1 9.000318 -0.000318
122 Na 1 9.000718 -0.000718
123 Na 1 9.000858 -0.000858
124 Na 1 9.000543 -0.000543
125 Na 1 9.000890 -0.000890
126 Na 1 8.999229 0.000771
127 Na 1 9.001330 -0.001330
128 Na 1 8.999420 0.000580
# Total charge 1152.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.004 -0.004
2 Na 1 9.000 9.003 -0.003
3 Na 1 9.000 9.003 -0.003
4 Na 1 9.000 9.003 -0.003
5 Na 1 9.000 9.004 -0.004
6 Na 1 9.000 9.004 -0.004
7 Na 1 9.000 9.004 -0.004
8 Na 1 9.000 9.003 -0.003
9 Na 1 9.000 9.003 -0.003
10 Na 1 9.000 9.004 -0.004
11 Na 1 9.000 9.003 -0.003
12 Na 1 9.000 9.003 -0.003
13 Na 1 9.000 9.003 -0.003
14 Na 1 9.000 9.004 -0.004
15 Na 1 9.000 9.003 -0.003
16 Na 1 9.000 9.003 -0.003
17 Na 1 9.000 9.004 -0.004
18 Na 1 9.000 9.003 -0.003
19 Na 1 9.000 9.003 -0.003
20 Na 1 9.000 9.004 -0.004
21 Na 1 9.000 9.004 -0.004
22 Na 1 9.000 9.004 -0.004
23 Na 1 9.000 9.004 -0.004
24 Na 1 9.000 9.003 -0.003
25 Na 1 9.000 9.004 -0.004
26 Na 1 9.000 9.003 -0.003
27 Na 1 9.000 9.004 -0.004
28 Na 1 9.000 9.004 -0.004
29 Na 1 9.000 9.003 -0.003
30 Na 1 9.000 9.004 -0.004
31 Na 1 9.000 9.004 -0.004
32 Na 1 9.000 9.003 -0.003
33 Na 1 9.000 9.004 -0.004
34 Na 1 9.000 9.004 -0.004
35 Na 1 9.000 9.004 -0.004
36 Na 1 9.000 9.003 -0.003
37 Na 1 9.000 9.004 -0.004
38 Na 1 9.000 9.003 -0.003
39 Na 1 9.000 9.003 -0.003
40 Na 1 9.000 9.004 -0.004
41 Na 1 9.000 9.003 -0.003
42 Na 1 9.000 9.003 -0.003
43 Na 1 9.000 9.003 -0.003
44 Na 1 9.000 9.003 -0.003
45 Na 1 9.000 9.003 -0.003
46 Na 1 9.000 9.003 -0.003
47 Na 1 9.000 9.003 -0.003
48 Na 1 9.000 9.003 -0.003
49 Na 1 9.000 9.004 -0.004
50 Na 1 9.000 9.003 -0.003
51 Na 1 9.000 9.003 -0.003
52 Na 1 9.000 9.004 -0.004
53 Na 1 9.000 9.003 -0.003
54 Na 1 9.000 9.004 -0.004
55 Na 1 9.000 9.004 -0.004
56 Na 1 9.000 9.003 -0.003
57 Na 1 9.000 9.003 -0.003
58 Na 1 9.000 9.004 -0.004
59 Na 1 9.000 9.003 -0.003
60 Na 1 9.000 9.003 -0.003
61 Na 1 9.000 9.003 -0.003
62 Na 1 9.000 9.003 -0.003
63 Na 1 9.000 9.003 -0.003
64 Na 1 9.000 9.004 -0.004
65 Na 1 9.000 9.004 -0.004
66 Na 1 9.000 9.003 -0.003
67 Na 1 9.000 9.004 -0.004
68 Na 1 9.000 9.004 -0.004
69 Na 1 9.000 9.004 -0.004
70 Na 1 9.000 9.004 -0.004
71 Na 1 9.000 9.003 -0.003
72 Na 1 9.000 9.003 -0.003
73 Na 1 9.000 9.003 -0.003
74 Na 1 9.000 9.003 -0.003
75 Na 1 9.000 9.003 -0.003
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.004 -0.004
78 Na 1 9.000 9.003 -0.003
79 Na 1 9.000 9.003 -0.003
80 Na 1 9.000 9.003 -0.003
81 Na 1 9.000 9.004 -0.004
82 Na 1 9.000 9.004 -0.004
83 Na 1 9.000 9.004 -0.004
84 Na 1 9.000 9.003 -0.003
85 Na 1 9.000 9.004 -0.004
86 Na 1 9.000 9.004 -0.004
87 Na 1 9.000 9.004 -0.004
88 Na 1 9.000 9.004 -0.004
89 Na 1 9.000 9.004 -0.004
90 Na 1 9.000 9.003 -0.003
91 Na 1 9.000 9.003 -0.003
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.003 -0.003
94 Na 1 9.000 9.003 -0.003
95 Na 1 9.000 9.003 -0.003
96 Na 1 9.000 9.004 -0.004
97 Na 1 9.000 9.003 -0.003
98 Na 1 9.000 9.004 -0.004
99 Na 1 9.000 9.004 -0.004
100 Na 1 9.000 9.003 -0.003
101 Na 1 9.000 9.004 -0.004
102 Na 1 9.000 9.003 -0.003
103 Na 1 9.000 9.003 -0.003
104 Na 1 9.000 9.004 -0.004
105 Na 1 9.000 9.003 -0.003
106 Na 1 9.000 9.004 -0.004
107 Na 1 9.000 9.003 -0.003
108 Na 1 9.000 9.003 -0.003
109 Na 1 9.000 9.004 -0.004
110 Na 1 9.000 9.004 -0.004
111 Na 1 9.000 9.003 -0.003
112 Na 1 9.000 9.003 -0.003
113 Na 1 9.000 9.004 -0.004
114 Na 1 9.000 9.004 -0.004
115 Na 1 9.000 9.003 -0.003
116 Na 1 9.000 9.004 -0.004
117 Na 1 9.000 9.003 -0.003
118 Na 1 9.000 9.004 -0.004
119 Na 1 9.000 9.003 -0.003
120 Na 1 9.000 9.003 -0.003
121 Na 1 9.000 9.003 -0.003
122 Na 1 9.000 9.003 -0.003
123 Na 1 9.000 9.003 -0.003
124 Na 1 9.000 9.003 -0.003
125 Na 1 9.000 9.003 -0.003
126 Na 1 9.000 9.003 -0.003
127 Na 1 9.000 9.003 -0.003
128 Na 1 9.000 9.004 -0.004
Total Charge -0.441
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9280194736 0.0719805264
Core density on regular grids: 1151.9948919394 -0.0051080606
Total charge density on r-space grids: 0.0668724658
Total charge density g-space grids: 0.0668724658
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.564956649920532
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na 0.00193618 -0.00351433 -0.00481008
2 1 Na 0.00427860 -0.00498964 -0.00482892
3 1 Na -0.00452327 -0.00399145 -0.00339065
4 1 Na 0.00078100 -0.00250022 0.00330760
5 1 Na 0.00147282 -0.00393227 0.00453651
6 1 Na 0.00376195 -0.00398335 0.00198140
7 1 Na 0.00555510 -0.00428727 0.00324982
8 1 Na -0.00217172 -0.00305929 -0.00436966
9 1 Na -0.00289415 0.00311300 -0.00326673
10 1 Na -0.00509813 0.00069606 -0.00440410
11 1 Na -0.00447040 0.00162391 -0.00407390
12 1 Na 0.00377202 -0.00497521 0.00245098
13 1 Na 0.00572853 0.00456217 -0.00307791
14 1 Na -0.00411770 -0.00553043 0.00303953
15 1 Na -0.00530761 0.00136597 0.00513768
16 1 Na 0.00095935 0.00382979 0.00398733
17 1 Na -0.00518487 -0.00269575 0.00303881
18 1 Na -0.00511114 0.00416193 0.00446764
19 1 Na 0.00435240 0.00543679 -0.00567571
20 1 Na -0.00417033 0.00304149 0.00410877
21 1 Na 0.00425907 0.00534174 0.00070227
22 1 Na -0.00327956 0.00526596 -0.00520676
23 1 Na 0.00238005 0.00512065 -0.00486438
24 1 Na 0.00058450 -0.00575650 0.00476159
25 1 Na -0.00306678 0.00325999 -0.00396812
26 1 Na 0.00198149 0.00255081 0.00227535
27 1 Na 0.00420840 -0.00244950 0.00415423
28 1 Na 0.00466190 0.00512022 0.00546306
29 1 Na -0.00169191 0.00554009 0.00395211
30 1 Na -0.00300635 0.00512735 -0.00531851
31 1 Na -0.00513615 0.00223145 0.00299971
32 1 Na -0.00400983 0.00365564 0.00261498
33 1 Na 0.00069702 0.00260587 0.00259327
34 1 Na 0.00450140 -0.00359847 -0.00395911
35 1 Na 0.00123211 0.00366287 -0.00391898
36 1 Na -0.00297250 -0.00315207 0.00479796
37 1 Na -0.00168863 0.00345515 -0.00459305
38 1 Na -0.00469090 0.00134450 0.00379494
39 1 Na 0.00574351 -0.00535784 0.00562424
40 1 Na -0.00252565 0.00569789 0.00477340
41 1 Na 0.00495368 0.00496562 -0.00186904
42 1 Na -0.00465323 -0.00327878 -0.00448426
43 1 Na -0.00440974 -0.00489273 -0.00480120
44 1 Na 0.00488164 -0.00450326 0.00595339
45 1 Na -0.00191940 -0.00213983 0.00532661
46 1 Na -0.00549292 -0.00478134 -0.00372446
47 1 Na 0.00392598 0.00455337 -0.00127208
48 1 Na 0.00419821 0.00208419 0.00496446
49 1 Na -0.00235129 -0.00553185 -0.00474477
50 1 Na 0.00387424 -0.00490143 0.00465529
51 1 Na 0.00418825 0.00570860 0.00592526
52 1 Na 0.00259951 -0.00333397 0.00259777
53 1 Na 0.00386209 0.00043344 0.00298109
54 1 Na 0.00544134 0.00512809 0.00471860
55 1 Na -0.00222953 -0.00512379 -0.00212978
56 1 Na -0.00389668 -0.00386075 0.00564373
57 1 Na 0.00269938 0.00567993 -0.00436594
58 1 Na 0.00133211 -0.00478159 0.00237660
59 1 Na 0.00512307 0.00540194 0.00243885
60 1 Na 0.00463974 -0.00542070 -0.00524569
61 1 Na -0.00438387 0.00338273 0.00289763
62 1 Na 0.00417840 -0.00358182 0.00482618
63 1 Na -0.00583527 0.00475720 -0.00557595
64 1 Na 0.00304626 -0.00401729 0.00319316
65 1 Na -0.00360275 0.00316564 -0.00236882
66 1 Na 0.00484989 -0.00387837 0.00249900
67 1 Na -0.00397452 0.00366230 0.00254775
68 1 Na 0.00219424 0.00335222 0.00172985
69 1 Na 0.00419838 0.00508481 0.00492381
70 1 Na 0.00285005 0.00429433 -0.00060117
71 1 Na 0.00337397 0.00320365 0.00009017
72 1 Na 0.00570427 -0.00375498 -0.00503845
73 1 Na 0.00364208 -0.00186102 0.00383795
74 1 Na -0.00438046 0.00203318 -0.00371929
75 1 Na -0.00388276 -0.00442794 -0.00466383
76 1 Na -0.00420103 -0.00179311 -0.00479923
77 1 Na -0.00329718 -0.00233325 0.00099217
78 1 Na -0.00475912 0.00502499 -0.00266099
79 1 Na 0.00442642 -0.00531382 -0.00334726
80 1 Na 0.00468009 0.00080978 -0.00479770
81 1 Na -0.00434265 0.00327615 0.00127839
82 1 Na -0.00149153 0.00400500 -0.00338088
83 1 Na 0.00588896 -0.00193056 0.00573960
84 1 Na -0.00452712 0.00234408 0.00327036
85 1 Na -0.00340869 -0.00506736 -0.00472149
86 1 Na -0.00525579 0.00402744 0.00293488
87 1 Na 0.00582646 0.00184267 0.00568847
88 1 Na 0.00314992 -0.00419076 0.00359469
89 1 Na 0.00139529 0.00236620 -0.00293917
90 1 Na -0.00579878 0.00376388 -0.00531028
91 1 Na -0.00430496 0.00514299 -0.00319646
92 1 Na 0.00396969 0.00481141 0.00527724
93 1 Na -0.00502204 0.00509110 -0.00136968
94 1 Na -0.00536578 0.00348440 -0.00379770
95 1 Na -0.00335722 0.00450339 0.00228686
96 1 Na 0.00453971 0.00460946 0.00592530
97 1 Na 0.00332226 0.00420651 -0.00222073
98 1 Na 0.00416159 0.00352131 -0.00362427
99 1 Na 0.00574979 0.00422954 0.00584920
100 1 Na 0.00508752 -0.00368913 0.00505465
101 1 Na -0.00329994 -0.00361073 -0.00482386
102 1 Na 0.00274802 -0.00406029 -0.00510908
103 1 Na 0.00463810 -0.00310106 -0.00528041
104 1 Na 0.00448901 -0.00514192 0.00540093
105 1 Na -0.00108371 0.00324129 0.00530550
106 1 Na -0.00210944 0.00389408 0.00199585
107 1 Na 0.00276576 -0.00094876 0.00206681
108 1 Na -0.00246713 0.00301104 -0.00548845
109 1 Na 0.00600480 0.00559044 0.00366047
110 1 Na 0.00242344 -0.00461040 0.00259170
111 1 Na 0.00281324 -0.00271693 -0.00466963
112 1 Na 0.00188766 0.00221334 0.00301218
113 1 Na 0.00039068 -0.00424566 -0.00531157
114 1 Na 0.00436960 -0.00591603 0.00316010
115 1 Na -0.00083545 0.00265068 -0.00072749
116 1 Na 0.00336710 0.00541921 -0.00264362
117 1 Na 0.00542470 -0.00331618 -0.00519890
118 1 Na 0.00354146 0.00317437 0.00459402
119 1 Na 0.00528119 0.00371322 -0.00214487
120 1 Na 0.00187642 -0.00388039 0.00411193
121 1 Na 0.00425191 -0.00502909 0.00421478
122 1 Na 0.00555480 -0.00393047 0.00450811
123 1 Na 0.00511378 -0.00383336 -0.00548198
124 1 Na 0.00391361 0.00086865 -0.00397513
125 1 Na -0.00391270 0.00459210 -0.00437375
126 1 Na 0.00245733 -0.00484128 0.00252207
127 1 Na -0.00352798 -0.00259675 -0.00315076
128 1 Na 0.00420649 -0.00588896 0.00464102
SUM OF ATOMIC FORCES 0.07982274 0.03029998 0.03274096 0.09144249
Centre of mass motion (COM): x = 0.0000043607
y = 0.0000044135
z = 0.0000038742
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 6
TIME [fs] = 3.000000
CONSERVED QUANTITY [hartree] = -0.603736230279E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 249.55 280.69
ENERGY DRIFT PER ATOM [K] = -0.161073833358E+01 -0.158808776807E+01
POTENTIAL ENERGY[hartree] = -0.603756495665E+04 -0.603755571527E+04
KINETIC ENERGY [hartree] = 0.210419792472E+00 0.197117311494E+00
TEMPERATURE [K] = 348.794 326.744
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4224
Total number of matrix elements: 342144
Average number of particle pairs: 66
Maximum number of particle pairs: 84
Average number of matrix element: 5346
Maximum number of matrix elements: 6804
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4032
Percentage non-zero blocks: 48.84
Average number of blocks per CPU: 63
Maximum number of blocks per CPU: 76
Average number of matrix elements per CPU: 5113
Maximum number of matrix elements per CPU: 6166
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9296667854 0.0703332146
Core density on regular grids: 1151.9948871175 -0.0051128825
Total charge density on r-space grids: 0.0652203321
Total charge density g-space grids: 0.0652203321
1 Broy./Diag. 0.10E+00 4.7 0.00627345 -6037.5658472375 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9296667823 0.0703332177
Core density on regular grids: 1151.9948871175 -0.0051128825
Total charge density on r-space grids: 0.0652203352
Total charge density g-space grids: 0.0652203352
2 Broy./Diag. 0.10E+00 6.9 0.00004773 -6037.5545499279 1.13E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9296667572 0.0703332428
Core density on regular grids: 1151.9948871175 -0.0051128825
Total charge density on r-space grids: 0.0652203603
Total charge density g-space grids: 0.0652203603
3 Broy./Diag. 0.10E+00 7.8 0.00041137 -6037.5634401735 -8.89E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9296667624 0.0703332376
Core density on regular grids: 1151.9948871175 -0.0051128825
Total charge density on r-space grids: 0.0652203551
Total charge density g-space grids: 0.0652203551
4 Broy./Diag. 0.10E+00 8.2 0.00006418 -6037.5671154649 -3.68E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9296667806 0.0703332194
Core density on regular grids: 1151.9948871175 -0.0051128825
Total charge density on r-space grids: 0.0652203369
Total charge density g-space grids: 0.0652203369
5 Broy./Diag. 0.10E+00 8.8 0.00018559 -6037.5677216932 -6.06E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9296667964 0.0703332036
Core density on regular grids: 1151.9948871175 -0.0051128825
Total charge density on r-space grids: 0.0652203211
Total charge density g-space grids: 0.0652203211
6 Broy./Diag. 0.10E+00 9.6 0.00006465 -6037.5676378248 8.39E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9296668180 0.0703331820
Core density on regular grids: 1151.9948871175 -0.0051128825
Total charge density on r-space grids: 0.0652202995
Total charge density g-space grids: 0.0652202995
7 Broy./Diag. 0.10E+00 10.5 0.00010186 -6037.5669797920 6.58E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9296668140 0.0703331860
Core density on regular grids: 1151.9948871175 -0.0051128825
Total charge density on r-space grids: 0.0652203035
Total charge density g-space grids: 0.0652203035
8 Broy./Diag. 0.10E+00 11.6 0.00001143 -6037.5670827111 -1.03E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9296667969 0.0703332031
Core density on regular grids: 1151.9948871175 -0.0051128825
Total charge density on r-space grids: 0.0652203206
Total charge density g-space grids: 0.0652203206
9 Broy./Diag. 0.10E+00 12.9 0.00004386 -6037.5675374065 -4.55E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9296667974 0.0703332026
Core density on regular grids: 1151.9948871175 -0.0051128825
Total charge density on r-space grids: 0.0652203201
Total charge density g-space grids: 0.0652203201
10 Broy./Diag. 0.10E+00 14.2 0.00000185 -6037.5676636043 -1.26E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9296668024 0.0703331976
Core density on regular grids: 1151.9948871175 -0.0051128825
Total charge density on r-space grids: 0.0652203151
Total charge density g-space grids: 0.0652203151
11 Broy./Diag. 0.10E+00 14.2 0.00001378 -6037.5675598789 1.04E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9296668023 0.0703331977
Core density on regular grids: 1151.9948871175 -0.0051128825
Total charge density on r-space grids: 0.0652203152
Total charge density g-space grids: 0.0652203152
12 Broy./Diag. 0.10E+00 14.2 0.00000122 -6037.5675107081 4.92E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9296668016 0.0703331984
Core density on regular grids: 1151.9948871175 -0.0051128825
Total charge density on r-space grids: 0.0652203159
Total charge density g-space grids: 0.0652203159
13 Broy./Diag. 0.10E+00 14.2 0.00000518 -6037.5674988303 1.19E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9296668013 0.0703331987
Core density on regular grids: 1151.9948871175 -0.0051128825
Total charge density on r-space grids: 0.0652203162
Total charge density g-space grids: 0.0652203162
14 Broy./Diag. 0.10E+00 14.2 0.00000186 -6037.5674965373 2.29E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9296668008 0.0703331992
Core density on regular grids: 1151.9948871175 -0.0051128825
Total charge density on r-space grids: 0.0652203167
Total charge density g-space grids: 0.0652203167
15 Broy./Diag. 0.10E+00 14.3 0.00000239 -6037.5675047539 -8.22E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9296668007 0.0703331993
Core density on regular grids: 1151.9948871175 -0.0051128825
Total charge density on r-space grids: 0.0652203168
Total charge density g-space grids: 0.0652203168
16 Broy./Diag. 0.10E+00 14.2 0.00000142 -6037.5675111704 -6.42E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9296668006 0.0703331994
Core density on regular grids: 1151.9948871175 -0.0051128825
Total charge density on r-space grids: 0.0652203169
Total charge density g-space grids: 0.0652203169
17 Broy./Diag. 0.10E+00 14.2 0.00000128 -6037.5675158575 -4.69E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9296668007 0.0703331993
Core density on regular grids: 1151.9948871175 -0.0051128825
Total charge density on r-space grids: 0.0652203168
Total charge density g-space grids: 0.0652203168
18 Broy./Diag. 0.10E+00 14.2 0.00000019 -6037.5675150558 8.02E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9296668009 0.0703331991
Core density on regular grids: 1151.9948871175 -0.0051128825
Total charge density on r-space grids: 0.0652203166
Total charge density g-space grids: 0.0652203166
19 Broy./Diag. 0.10E+00 14.2 0.00000055 -6037.5675095102 5.55E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9296668009 0.0703331991
Core density on regular grids: 1151.9948871175 -0.0051128825
Total charge density on r-space grids: 0.0652203166
Total charge density g-space grids: 0.0652203166
20 Broy./Diag. 0.10E+00 14.2 0.00000003 -6037.5675076499 1.86E-06
*** SCF run converged in 20 steps ***
Electronic density on regular grids: -1151.9296668009 0.0703331991
Core density on regular grids: 1151.9948871175 -0.0051128825
Total charge density on r-space grids: 0.0652203166
Total charge density g-space grids: 0.0652203166
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.70505978312303
Hartree energy: 3418.80726402119944
Exchange-correlation energy: -901.42860066280957
Electronic entropic energy: -0.02048590483716
Fermi energy: 0.04228306554271
Total energy: -6037.56750764987646
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.999012 0.000988
2 Na 1 9.000500 -0.000500
3 Na 1 8.999198 0.000802
4 Na 1 9.000502 -0.000502
5 Na 1 8.997857 0.002143
6 Na 1 9.000913 -0.000913
7 Na 1 8.997494 0.002506
8 Na 1 9.000523 -0.000523
9 Na 1 9.001009 -0.001009
10 Na 1 8.998890 0.001110
11 Na 1 9.002113 -0.002113
12 Na 1 9.000037 -0.000037
13 Na 1 9.001432 -0.001432
14 Na 1 8.997385 0.002615
15 Na 1 9.000481 -0.000481
16 Na 1 8.999865 0.000135
17 Na 1 8.998633 0.001367
18 Na 1 9.000951 -0.000951
19 Na 1 8.999691 0.000309
20 Na 1 8.999859 0.000141
21 Na 1 9.000546 -0.000546
22 Na 1 8.998467 0.001533
23 Na 1 8.998091 0.001909
24 Na 1 9.001489 -0.001489
25 Na 1 8.999192 0.000808
26 Na 1 9.001159 -0.001159
27 Na 1 8.998760 0.001240
28 Na 1 9.000346 -0.000346
29 Na 1 8.999191 0.000809
30 Na 1 8.999617 0.000383
31 Na 1 8.999076 0.000924
32 Na 1 8.999873 0.000127
33 Na 1 8.999254 0.000746
34 Na 1 8.997869 0.002131
35 Na 1 8.999015 0.000985
36 Na 1 8.999043 0.000957
37 Na 1 9.000084 -0.000084
38 Na 1 8.998947 0.001053
39 Na 1 9.001614 -0.001614
40 Na 1 8.998561 0.001439
41 Na 1 8.999788 0.000212
42 Na 1 9.001313 -0.001313
43 Na 1 9.000802 -0.000802
44 Na 1 9.000928 -0.000928
45 Na 1 8.999901 0.000099
46 Na 1 9.000562 -0.000562
47 Na 1 8.999275 0.000725
48 Na 1 9.001678 -0.001678
49 Na 1 8.998418 0.001582
50 Na 1 8.999942 0.000058
51 Na 1 9.001874 -0.001874
52 Na 1 8.999614 0.000386
53 Na 1 9.000762 -0.000762
54 Na 1 8.999213 0.000787
55 Na 1 9.000525 -0.000525
56 Na 1 9.000602 -0.000602
57 Na 1 9.001633 -0.001633
58 Na 1 9.000233 -0.000233
59 Na 1 8.999492 0.000508
60 Na 1 9.000024 -0.000024
61 Na 1 9.000794 -0.000794
62 Na 1 8.999942 0.000058
63 Na 1 9.001574 -0.001574
64 Na 1 8.997813 0.002187
65 Na 1 9.000636 -0.000636
66 Na 1 8.999961 0.000039
67 Na 1 9.000058 -0.000058
68 Na 1 8.999743 0.000257
69 Na 1 8.999430 0.000570
70 Na 1 8.999536 0.000464
71 Na 1 9.002268 -0.002268
72 Na 1 8.998914 0.001086
73 Na 1 9.001471 -0.001471
74 Na 1 9.000367 -0.000367
75 Na 1 9.000151 -0.000151
76 Na 1 9.001222 -0.001222
77 Na 1 8.998505 0.001495
78 Na 1 9.000873 -0.000873
79 Na 1 9.000779 -0.000779
80 Na 1 9.001177 -0.001177
81 Na 1 8.999060 0.000940
82 Na 1 8.998393 0.001607
83 Na 1 8.999885 0.000115
84 Na 1 8.999811 0.000189
85 Na 1 8.998767 0.001233
86 Na 1 8.999693 0.000307
87 Na 1 8.999467 0.000533
88 Na 1 8.999755 0.000245
89 Na 1 8.998809 0.001191
90 Na 1 9.001274 -0.001274
91 Na 1 8.999653 0.000347
92 Na 1 9.001173 -0.001173
93 Na 1 8.999627 0.000373
94 Na 1 9.000502 -0.000502
95 Na 1 9.000432 -0.000432
96 Na 1 8.998417 0.001583
97 Na 1 9.001115 -0.001115
98 Na 1 8.999674 0.000326
99 Na 1 8.998248 0.001752
100 Na 1 9.000639 -0.000639
101 Na 1 8.999530 0.000470
102 Na 1 9.000713 -0.000713
103 Na 1 8.999373 0.000627
104 Na 1 8.999405 0.000595
105 Na 1 9.001779 -0.001779
106 Na 1 8.997974 0.002026
107 Na 1 9.000726 -0.000726
108 Na 1 9.000432 -0.000432
109 Na 1 8.999261 0.000739
110 Na 1 8.998705 0.001295
111 Na 1 9.002297 -0.002297
112 Na 1 9.000033 -0.000033
113 Na 1 8.998738 0.001262
114 Na 1 9.000634 -0.000634
115 Na 1 9.000268 -0.000268
116 Na 1 9.000387 -0.000387
117 Na 1 9.001381 -0.001381
118 Na 1 9.000382 -0.000382
119 Na 1 9.000373 -0.000373
120 Na 1 9.000911 -0.000911
121 Na 1 9.000392 -0.000392
122 Na 1 9.000878 -0.000878
123 Na 1 9.000943 -0.000943
124 Na 1 9.000721 -0.000721
125 Na 1 9.001017 -0.001017
126 Na 1 8.999105 0.000895
127 Na 1 9.001571 -0.001571
128 Na 1 8.999344 0.000656
# Total charge 1152.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.004 -0.004
2 Na 1 9.000 9.003 -0.003
3 Na 1 9.000 9.003 -0.003
4 Na 1 9.000 9.004 -0.004
5 Na 1 9.000 9.004 -0.004
6 Na 1 9.000 9.004 -0.004
7 Na 1 9.000 9.004 -0.004
8 Na 1 9.000 9.003 -0.003
9 Na 1 9.000 9.004 -0.004
10 Na 1 9.000 9.004 -0.004
11 Na 1 9.000 9.003 -0.003
12 Na 1 9.000 9.003 -0.003
13 Na 1 9.000 9.003 -0.003
14 Na 1 9.000 9.004 -0.004
15 Na 1 9.000 9.003 -0.003
16 Na 1 9.000 9.003 -0.003
17 Na 1 9.000 9.004 -0.004
18 Na 1 9.000 9.003 -0.003
19 Na 1 9.000 9.003 -0.003
20 Na 1 9.000 9.004 -0.004
21 Na 1 9.000 9.004 -0.004
22 Na 1 9.000 9.004 -0.004
23 Na 1 9.000 9.004 -0.004
24 Na 1 9.000 9.003 -0.003
25 Na 1 9.000 9.004 -0.004
26 Na 1 9.000 9.003 -0.003
27 Na 1 9.000 9.004 -0.004
28 Na 1 9.000 9.004 -0.004
29 Na 1 9.000 9.003 -0.003
30 Na 1 9.000 9.004 -0.004
31 Na 1 9.000 9.004 -0.004
32 Na 1 9.000 9.003 -0.003
33 Na 1 9.000 9.004 -0.004
34 Na 1 9.000 9.004 -0.004
35 Na 1 9.000 9.004 -0.004
36 Na 1 9.000 9.003 -0.003
37 Na 1 9.000 9.004 -0.004
38 Na 1 9.000 9.003 -0.003
39 Na 1 9.000 9.003 -0.003
40 Na 1 9.000 9.004 -0.004
41 Na 1 9.000 9.003 -0.003
42 Na 1 9.000 9.003 -0.003
43 Na 1 9.000 9.003 -0.003
44 Na 1 9.000 9.003 -0.003
45 Na 1 9.000 9.004 -0.004
46 Na 1 9.000 9.003 -0.003
47 Na 1 9.000 9.003 -0.003
48 Na 1 9.000 9.003 -0.003
49 Na 1 9.000 9.004 -0.004
50 Na 1 9.000 9.003 -0.003
51 Na 1 9.000 9.003 -0.003
52 Na 1 9.000 9.004 -0.004
53 Na 1 9.000 9.003 -0.003
54 Na 1 9.000 9.004 -0.004
55 Na 1 9.000 9.004 -0.004
56 Na 1 9.000 9.003 -0.003
57 Na 1 9.000 9.002 -0.002
58 Na 1 9.000 9.004 -0.004
59 Na 1 9.000 9.003 -0.003
60 Na 1 9.000 9.003 -0.003
61 Na 1 9.000 9.003 -0.003
62 Na 1 9.000 9.003 -0.003
63 Na 1 9.000 9.003 -0.003
64 Na 1 9.000 9.004 -0.004
65 Na 1 9.000 9.004 -0.004
66 Na 1 9.000 9.003 -0.003
67 Na 1 9.000 9.004 -0.004
68 Na 1 9.000 9.004 -0.004
69 Na 1 9.000 9.004 -0.004
70 Na 1 9.000 9.004 -0.004
71 Na 1 9.000 9.004 -0.004
72 Na 1 9.000 9.003 -0.003
73 Na 1 9.000 9.003 -0.003
74 Na 1 9.000 9.003 -0.003
75 Na 1 9.000 9.003 -0.003
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.004 -0.004
78 Na 1 9.000 9.003 -0.003
79 Na 1 9.000 9.003 -0.003
80 Na 1 9.000 9.003 -0.003
81 Na 1 9.000 9.004 -0.004
82 Na 1 9.000 9.004 -0.004
83 Na 1 9.000 9.004 -0.004
84 Na 1 9.000 9.003 -0.003
85 Na 1 9.000 9.004 -0.004
86 Na 1 9.000 9.004 -0.004
87 Na 1 9.000 9.004 -0.004
88 Na 1 9.000 9.004 -0.004
89 Na 1 9.000 9.004 -0.004
90 Na 1 9.000 9.003 -0.003
91 Na 1 9.000 9.003 -0.003
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.003 -0.003
94 Na 1 9.000 9.003 -0.003
95 Na 1 9.000 9.003 -0.003
96 Na 1 9.000 9.004 -0.004
97 Na 1 9.000 9.003 -0.003
98 Na 1 9.000 9.004 -0.004
99 Na 1 9.000 9.004 -0.004
100 Na 1 9.000 9.003 -0.003
101 Na 1 9.000 9.004 -0.004
102 Na 1 9.000 9.003 -0.003
103 Na 1 9.000 9.003 -0.003
104 Na 1 9.000 9.004 -0.004
105 Na 1 9.000 9.003 -0.003
106 Na 1 9.000 9.004 -0.004
107 Na 1 9.000 9.003 -0.003
108 Na 1 9.000 9.003 -0.003
109 Na 1 9.000 9.004 -0.004
110 Na 1 9.000 9.004 -0.004
111 Na 1 9.000 9.003 -0.003
112 Na 1 9.000 9.003 -0.003
113 Na 1 9.000 9.004 -0.004
114 Na 1 9.000 9.004 -0.004
115 Na 1 9.000 9.003 -0.003
116 Na 1 9.000 9.004 -0.004
117 Na 1 9.000 9.003 -0.003
118 Na 1 9.000 9.004 -0.004
119 Na 1 9.000 9.003 -0.003
120 Na 1 9.000 9.003 -0.003
121 Na 1 9.000 9.003 -0.003
122 Na 1 9.000 9.003 -0.003
123 Na 1 9.000 9.003 -0.003
124 Na 1 9.000 9.003 -0.003
125 Na 1 9.000 9.003 -0.003
126 Na 1 9.000 9.003 -0.003
127 Na 1 9.000 9.003 -0.003
128 Na 1 9.000 9.004 -0.004
Total Charge -0.443
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9296668008 0.0703331992
Core density on regular grids: 1151.9948871175 -0.0051128825
Total charge density on r-space grids: 0.0652203167
Total charge density g-space grids: 0.0652203167
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.567509877207158
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na 0.00127992 -0.00312509 -0.00459750
2 1 Na 0.00401342 -0.00476451 -0.00459773
3 1 Na -0.00426057 -0.00366611 -0.00297752
4 1 Na -0.00000380 -0.00197241 0.00297414
5 1 Na 0.00074306 -0.00361661 0.00435352
6 1 Na 0.00342788 -0.00365380 0.00140251
7 1 Na 0.00541766 -0.00401222 0.00289345
8 1 Na -0.00154649 -0.00258688 -0.00403728
9 1 Na -0.00242162 0.00268145 -0.00284939
10 1 Na -0.00493717 -0.00015236 -0.00414227
11 1 Na -0.00421342 0.00093533 -0.00374315
12 1 Na 0.00343053 -0.00473536 0.00192190
13 1 Na 0.00560626 0.00433086 -0.00258944
14 1 Na -0.00379749 -0.00536457 0.00263761
15 1 Na -0.00517429 0.00060273 0.00504400
16 1 Na 0.00016256 0.00354731 0.00376492
17 1 Na -0.00501544 -0.00211532 0.00257226
18 1 Na -0.00490541 0.00392242 0.00421368
19 1 Na 0.00406259 0.00532009 -0.00550946
20 1 Na -0.00386677 0.00265492 0.00383892
21 1 Na 0.00399720 0.00528110 -0.00014993
22 1 Na -0.00286287 0.00514816 -0.00497174
23 1 Na 0.00179772 0.00497011 -0.00457679
24 1 Na 0.00162807 -0.00574743 0.00466048
25 1 Na -0.00262022 0.00291233 -0.00364985
26 1 Na 0.00140159 0.00211840 0.00174021
27 1 Na 0.00391176 -0.00183972 0.00387296
28 1 Na 0.00441017 0.00501495 0.00534313
29 1 Na -0.00096915 0.00550905 0.00367471
30 1 Na -0.00252219 0.00502344 -0.00510724
31 1 Na -0.00497833 0.00168632 0.00258421
32 1 Na -0.00369182 0.00337798 0.00217300
33 1 Na -0.00007155 0.00212466 0.00211228
34 1 Na 0.00427883 -0.00322629 -0.00362626
35 1 Na 0.00047633 0.00331484 -0.00358229
36 1 Na -0.00247766 -0.00269014 0.00461037
37 1 Na -0.00096194 0.00303641 -0.00431235
38 1 Na -0.00445415 0.00058424 0.00349818
39 1 Na 0.00563209 -0.00516884 0.00555802
40 1 Na -0.00193813 0.00561765 0.00462073
41 1 Na 0.00477518 0.00478688 -0.00118719
42 1 Na -0.00437227 -0.00283835 -0.00421581
43 1 Na -0.00409910 -0.00464751 -0.00452975
44 1 Na 0.00469488 -0.00419673 0.00588460
45 1 Na -0.00123614 -0.00148362 0.00527056
46 1 Na -0.00528924 -0.00448587 -0.00332421
47 1 Na 0.00362632 0.00433986 -0.00043517
48 1 Na 0.00394385 0.00146756 0.00485172
49 1 Na -0.00173620 -0.00536469 -0.00450383
50 1 Na 0.00356538 -0.00461964 0.00441503
51 1 Na 0.00390382 0.00562910 0.00585388
52 1 Na 0.00211439 -0.00288101 0.00211297
53 1 Na 0.00359197 -0.00038808 0.00259006
54 1 Na 0.00531898 0.00500026 0.00452877
55 1 Na -0.00159932 -0.00493335 -0.00144033
56 1 Na -0.00354531 -0.00347059 0.00558524
57 1 Na 0.00220586 0.00564319 -0.00409624
58 1 Na 0.00061551 -0.00452479 0.00182465
59 1 Na 0.00498122 0.00532786 0.00189574
60 1 Na 0.00440235 -0.00514429 -0.00500036
61 1 Na -0.00409317 0.00303038 0.00246917
62 1 Na 0.00392760 -0.00315460 0.00465703
63 1 Na -0.00567142 0.00455885 -0.00533067
64 1 Na 0.00262864 -0.00362501 0.00283556
65 1 Na -0.00320139 0.00273381 -0.00181494
66 1 Na 0.00469426 -0.00353189 0.00196871
67 1 Na -0.00359708 0.00330251 0.00203886
68 1 Na 0.00167538 0.00297891 0.00111509
69 1 Na 0.00395023 0.00488481 0.00475175
70 1 Na 0.00243411 0.00407820 0.00031131
71 1 Na 0.00305943 0.00281895 -0.00074836
72 1 Na 0.00562980 -0.00340149 -0.00474944
73 1 Na 0.00332436 -0.00118859 0.00350877
74 1 Na -0.00406964 0.00143697 -0.00334884
75 1 Na -0.00352411 -0.00414643 -0.00439609
76 1 Na -0.00385099 -0.00104732 -0.00454034
77 1 Na -0.00288506 -0.00177166 0.00027239
78 1 Na -0.00448202 0.00484448 -0.00208810
79 1 Na 0.00420287 -0.00512502 -0.00289802
80 1 Na 0.00451198 -0.00002350 -0.00453275
81 1 Na -0.00405417 0.00290313 0.00052012
82 1 Na -0.00070542 0.00375891 -0.00297323
83 1 Na 0.00586276 -0.00118292 0.00567040
84 1 Na -0.00423698 0.00183044 0.00287780
85 1 Na -0.00297792 -0.00480657 -0.00443398
86 1 Na -0.00504241 0.00376065 0.00251798
87 1 Na 0.00581709 0.00117142 0.00568215
88 1 Na 0.00276833 -0.00386391 0.00330021
89 1 Na 0.00073954 0.00188833 -0.00248790
90 1 Na -0.00563080 0.00349178 -0.00511713
91 1 Na -0.00398649 0.00501000 -0.00275619
92 1 Na 0.00369756 0.00466920 0.00514532
93 1 Na -0.00480354 0.00498287 -0.00053817
94 1 Na -0.00515614 0.00317874 -0.00340570
95 1 Na -0.00290896 0.00432087 0.00174836
96 1 Na 0.00435006 0.00445022 0.00593416
97 1 Na 0.00296890 0.00392884 -0.00162470
98 1 Na 0.00394782 0.00315825 -0.00325638
99 1 Na 0.00571235 0.00391651 0.00576520
100 1 Na 0.00497107 -0.00333716 0.00490270
101 1 Na -0.00282651 -0.00324031 -0.00454737
102 1 Na 0.00232043 -0.00373223 -0.00487467
103 1 Na 0.00445389 -0.00265977 -0.00504536
104 1 Na 0.00432236 -0.00494365 0.00532235
105 1 Na -0.00211842 0.00285610 0.00527651
106 1 Na -0.00143280 0.00361824 0.00139351
107 1 Na 0.00237200 -0.00015760 0.00152397
108 1 Na -0.00181242 0.00255991 -0.00534753
109 1 Na 0.00600275 0.00548820 0.00335001
110 1 Na 0.00193784 -0.00435260 0.00211198
111 1 Na 0.00237083 -0.00217637 -0.00438196
112 1 Na 0.00134845 0.00168720 0.00265775
113 1 Na 0.00148524 -0.00394111 -0.00523154
114 1 Na 0.00417953 -0.00580222 0.00272637
115 1 Na -0.00001516 0.00226620 0.00006706
116 1 Na 0.00302300 0.00535023 -0.00206000
117 1 Na 0.00533165 -0.00286816 -0.00495889
118 1 Na 0.00325612 0.00280606 0.00441921
119 1 Na 0.00520413 0.00339656 -0.00145837
120 1 Na 0.00129511 -0.00350510 0.00387926
121 1 Na 0.00403109 -0.00475801 0.00392806
122 1 Na 0.00549679 -0.00354624 0.00427141
123 1 Na 0.00499135 -0.00343444 -0.00529104
124 1 Na 0.00367956 0.00011967 -0.00364372
125 1 Na -0.00352747 0.00441478 -0.00405283
126 1 Na 0.00195478 -0.00457101 0.00202265
127 1 Na -0.00308334 -0.00201293 -0.00264155
128 1 Na 0.00399309 -0.00573211 0.00446354
SUM OF ATOMIC FORCES 0.07807964 0.02850452 0.03195623 0.08905132
Centre of mass motion (COM): x = 0.0000045363
y = 0.0000044009
z = 0.0000038878
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 7
TIME [fs] = 3.500000
CONSERVED QUANTITY [hartree] = -0.603736210785E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 248.17 276.05
ENERGY DRIFT PER ATOM [K] = -0.112982403815E+01 -0.152262152094E+01
POTENTIAL ENERGY[hartree] = -0.603756750988E+04 -0.603755740021E+04
KINETIC ENERGY [hartree] = 0.201448488893E+00 0.197736051122E+00
TEMPERATURE [K] = 333.923 327.769
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4224
Total number of matrix elements: 342144
Average number of particle pairs: 66
Maximum number of particle pairs: 84
Average number of matrix element: 5346
Maximum number of matrix elements: 6804
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4032
Percentage non-zero blocks: 48.84
Average number of blocks per CPU: 63
Maximum number of blocks per CPU: 76
Average number of matrix elements per CPU: 5113
Maximum number of matrix elements per CPU: 6166
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9310619243 0.0689380757
Core density on regular grids: 1151.9948792687 -0.0051207313
Total charge density on r-space grids: 0.0638173444
Total charge density g-space grids: 0.0638173444
1 Broy./Diag. 0.10E+00 4.8 0.00627823 -6037.5679440585 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9310619087 0.0689380913
Core density on regular grids: 1151.9948792687 -0.0051207313
Total charge density on r-space grids: 0.0638173600
Total charge density g-space grids: 0.0638173600
2 Broy./Diag. 0.10E+00 7.1 0.00005542 -6037.5555389140 1.24E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9310617791 0.0689382209
Core density on regular grids: 1151.9948792687 -0.0051207313
Total charge density on r-space grids: 0.0638174896
Total charge density g-space grids: 0.0638174896
3 Broy./Diag. 0.10E+00 7.8 0.00044444 -6037.5645705477 -9.03E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9310617774 0.0689382226
Core density on regular grids: 1151.9948792687 -0.0051207313
Total charge density on r-space grids: 0.0638174913
Total charge density g-space grids: 0.0638174913
4 Broy./Diag. 0.10E+00 8.2 0.00008121 -6037.5685253717 -3.95E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9310617815 0.0689382185
Core density on regular grids: 1151.9948792687 -0.0051207313
Total charge density on r-space grids: 0.0638174872
Total charge density g-space grids: 0.0638174872
5 Broy./Diag. 0.10E+00 8.8 0.00019123 -6037.5696489294 -1.12E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9310617994 0.0689382006
Core density on regular grids: 1151.9948792687 -0.0051207313
Total charge density on r-space grids: 0.0638174693
Total charge density g-space grids: 0.0638174693
6 Broy./Diag. 0.10E+00 9.6 0.00005049 -6037.5697854747 -1.37E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9310618367 0.0689381633
Core density on regular grids: 1151.9948792687 -0.0051207313
Total charge density on r-space grids: 0.0638174320
Total charge density g-space grids: 0.0638174320
7 Broy./Diag. 0.10E+00 10.5 0.00011086 -6037.5689392681 8.46E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9310618328 0.0689381672
Core density on regular grids: 1151.9948792687 -0.0051207313
Total charge density on r-space grids: 0.0638174359
Total charge density g-space grids: 0.0638174359
8 Broy./Diag. 0.10E+00 11.6 0.00000854 -6037.5690304002 -9.11E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9310618109 0.0689381891
Core density on regular grids: 1151.9948792687 -0.0051207313
Total charge density on r-space grids: 0.0638174578
Total charge density g-space grids: 0.0638174578
9 Broy./Diag. 0.10E+00 12.9 0.00004204 -6037.5695338326 -5.03E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9310618114 0.0689381886
Core density on regular grids: 1151.9948792687 -0.0051207313
Total charge density on r-space grids: 0.0638174574
Total charge density g-space grids: 0.0638174574
10 Broy./Diag. 0.10E+00 14.3 0.00000183 -6037.5696784967 -1.45E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9310618165 0.0689381835
Core density on regular grids: 1151.9948792687 -0.0051207313
Total charge density on r-space grids: 0.0638174522
Total charge density g-space grids: 0.0638174522
11 Broy./Diag. 0.10E+00 14.4 0.00001270 -6037.5695676855 1.11E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9310618167 0.0689381833
Core density on regular grids: 1151.9948792687 -0.0051207313
Total charge density on r-space grids: 0.0638174521
Total charge density g-space grids: 0.0638174521
12 Broy./Diag. 0.10E+00 14.3 0.00000182 -6037.5695128141 5.49E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9310618167 0.0689381833
Core density on regular grids: 1151.9948792687 -0.0051207313
Total charge density on r-space grids: 0.0638174521
Total charge density g-space grids: 0.0638174521
13 Broy./Diag. 0.10E+00 14.3 0.00000501 -6037.5694966088 1.62E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9310618160 0.0689381840
Core density on regular grids: 1151.9948792687 -0.0051207313
Total charge density on r-space grids: 0.0638174527
Total charge density g-space grids: 0.0638174527
14 Broy./Diag. 0.10E+00 14.3 0.00000291 -6037.5694969022 -2.93E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9310618155 0.0689381845
Core density on regular grids: 1151.9948792687 -0.0051207313
Total charge density on r-space grids: 0.0638174533
Total charge density g-space grids: 0.0638174533
15 Broy./Diag. 0.10E+00 14.3 0.00000243 -6037.5695056163 -8.71E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9310618153 0.0689381847
Core density on regular grids: 1151.9948792687 -0.0051207313
Total charge density on r-space grids: 0.0638174534
Total charge density g-space grids: 0.0638174534
16 Broy./Diag. 0.10E+00 14.3 0.00000106 -6037.5695109836 -5.37E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9310618152 0.0689381848
Core density on regular grids: 1151.9948792687 -0.0051207313
Total charge density on r-space grids: 0.0638174535
Total charge density g-space grids: 0.0638174535
17 Broy./Diag. 0.10E+00 14.4 0.00000143 -6037.5695164027 -5.42E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9310618152 0.0689381848
Core density on regular grids: 1151.9948792687 -0.0051207313
Total charge density on r-space grids: 0.0638174535
Total charge density g-space grids: 0.0638174535
18 Broy./Diag. 0.10E+00 14.3 0.00000014 -6037.5695161302 2.72E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9310618155 0.0689381845
Core density on regular grids: 1151.9948792687 -0.0051207313
Total charge density on r-space grids: 0.0638174533
Total charge density g-space grids: 0.0638174533
19 Broy./Diag. 0.10E+00 14.3 0.00000057 -6037.5695102279 5.90E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9310618155 0.0689381845
Core density on regular grids: 1151.9948792687 -0.0051207313
Total charge density on r-space grids: 0.0638174533
Total charge density g-space grids: 0.0638174533
20 Broy./Diag. 0.10E+00 14.7 0.00000003 -6037.5695080690 2.16E-06
*** SCF run converged in 20 steps ***
Electronic density on regular grids: -1151.9310618155 0.0689381845
Core density on regular grids: 1151.9948792687 -0.0051207313
Total charge density on r-space grids: 0.0638174533
Total charge density g-space grids: 0.0638174533
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.70684704653695
Hartree energy: 3418.80482698043215
Exchange-correlation energy: -901.42996972777132
Electronic entropic energy: -0.02046748167797
Fermi energy: 0.04228159083732
Total energy: -6037.56950806902478
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.998909 0.001091
2 Na 1 9.000543 -0.000543
3 Na 1 8.999094 0.000906
4 Na 1 9.000625 -0.000625
5 Na 1 8.997610 0.002390
6 Na 1 9.001006 -0.001006
7 Na 1 8.997074 0.002926
8 Na 1 9.000610 -0.000610
9 Na 1 9.001141 -0.001141
10 Na 1 8.998760 0.001240
11 Na 1 9.002400 -0.002400
12 Na 1 9.000052 -0.000052
13 Na 1 9.001600 -0.001600
14 Na 1 8.996958 0.003042
15 Na 1 9.000491 -0.000491
16 Na 1 8.999956 0.000044
17 Na 1 8.998409 0.001591
18 Na 1 9.001038 -0.001038
19 Na 1 8.999637 0.000363
20 Na 1 8.999818 0.000182
21 Na 1 9.000621 -0.000621
22 Na 1 8.998219 0.001781
23 Na 1 8.997745 0.002255
24 Na 1 9.001802 -0.001802
25 Na 1 8.999125 0.000875
26 Na 1 9.001327 -0.001327
27 Na 1 8.998591 0.001409
28 Na 1 9.000352 -0.000352
29 Na 1 8.999021 0.000979
30 Na 1 8.999555 0.000445
31 Na 1 8.998927 0.001073
32 Na 1 8.999850 0.000150
33 Na 1 8.999247 0.000753
34 Na 1 8.997545 0.002455
35 Na 1 8.998917 0.001083
36 Na 1 8.998888 0.001112
37 Na 1 9.000129 -0.000129
38 Na 1 8.998767 0.001233
39 Na 1 9.001804 -0.001804
40 Na 1 8.998397 0.001603
41 Na 1 8.999727 0.000273
42 Na 1 9.001487 -0.001487
43 Na 1 9.000895 -0.000895
44 Na 1 9.001042 -0.001042
45 Na 1 8.999911 0.000089
46 Na 1 9.000567 -0.000567
47 Na 1 8.999151 0.000849
48 Na 1 9.001914 -0.001914
49 Na 1 8.998197 0.001803
50 Na 1 8.999880 0.000120
51 Na 1 9.002130 -0.002130
52 Na 1 8.999558 0.000442
53 Na 1 9.000954 -0.000954
54 Na 1 8.999066 0.000934
55 Na 1 9.000655 -0.000655
56 Na 1 9.000675 -0.000675
57 Na 1 9.001897 -0.001897
58 Na 1 9.000264 -0.000264
59 Na 1 8.999444 0.000556
60 Na 1 9.000017 -0.000017
61 Na 1 9.000910 -0.000910
62 Na 1 8.999900 0.000100
63 Na 1 9.001755 -0.001755
64 Na 1 8.997521 0.002479
65 Na 1 9.000745 -0.000745
66 Na 1 8.999929 0.000071
67 Na 1 9.000053 -0.000053
68 Na 1 8.999729 0.000271
69 Na 1 8.999318 0.000682
70 Na 1 8.999509 0.000491
71 Na 1 9.002636 -0.002636
72 Na 1 8.998715 0.001285
73 Na 1 9.001712 -0.001712
74 Na 1 9.000296 -0.000296
75 Na 1 9.000145 -0.000145
76 Na 1 9.001374 -0.001374
77 Na 1 8.998350 0.001650
78 Na 1 9.001003 -0.001003
79 Na 1 9.000871 -0.000871
80 Na 1 9.001339 -0.001339
81 Na 1 8.999012 0.000988
82 Na 1 8.998019 0.001981
83 Na 1 8.999884 0.000116
84 Na 1 8.999727 0.000273
85 Na 1 8.998560 0.001440
86 Na 1 8.999595 0.000405
87 Na 1 8.999425 0.000575
88 Na 1 8.999670 0.000330
89 Na 1 8.998661 0.001339
90 Na 1 9.001385 -0.001385
91 Na 1 8.999578 0.000422
92 Na 1 9.001344 -0.001344
93 Na 1 8.999588 0.000412
94 Na 1 9.000574 -0.000574
95 Na 1 9.000480 -0.000480
96 Na 1 8.998215 0.001785
97 Na 1 9.001340 -0.001340
98 Na 1 8.999624 0.000376
99 Na 1 8.998023 0.001977
100 Na 1 9.000696 -0.000696
101 Na 1 8.999458 0.000542
102 Na 1 9.000861 -0.000861
103 Na 1 8.999296 0.000704
104 Na 1 8.999331 0.000669
105 Na 1 9.002147 -0.002147
106 Na 1 8.997677 0.002323
107 Na 1 9.000878 -0.000878
108 Na 1 9.000518 -0.000518
109 Na 1 8.999133 0.000867
110 Na 1 8.998559 0.001441
111 Na 1 9.002612 -0.002612
112 Na 1 9.000117 -0.000117
113 Na 1 8.998610 0.001390
114 Na 1 9.000674 -0.000674
115 Na 1 9.000351 -0.000351
116 Na 1 9.000470 -0.000470
117 Na 1 9.001574 -0.001574
118 Na 1 9.000435 -0.000435
119 Na 1 9.000418 -0.000418
120 Na 1 9.001031 -0.001031
121 Na 1 9.000506 -0.000506
122 Na 1 9.001002 -0.001002
123 Na 1 9.001068 -0.001068
124 Na 1 9.000870 -0.000870
125 Na 1 9.001151 -0.001151
126 Na 1 8.998990 0.001010
127 Na 1 9.001820 -0.001820
128 Na 1 8.999245 0.000755
# Total charge 1152.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.004 -0.004
2 Na 1 9.000 9.003 -0.003
3 Na 1 9.000 9.003 -0.003
4 Na 1 9.000 9.004 -0.004
5 Na 1 9.000 9.004 -0.004
6 Na 1 9.000 9.004 -0.004
7 Na 1 9.000 9.004 -0.004
8 Na 1 9.000 9.003 -0.003
9 Na 1 9.000 9.004 -0.004
10 Na 1 9.000 9.004 -0.004
11 Na 1 9.000 9.003 -0.003
12 Na 1 9.000 9.003 -0.003
13 Na 1 9.000 9.003 -0.003
14 Na 1 9.000 9.004 -0.004
15 Na 1 9.000 9.003 -0.003
16 Na 1 9.000 9.004 -0.004
17 Na 1 9.000 9.004 -0.004
18 Na 1 9.000 9.003 -0.003
19 Na 1 9.000 9.003 -0.003
20 Na 1 9.000 9.004 -0.004
21 Na 1 9.000 9.004 -0.004
22 Na 1 9.000 9.004 -0.004
23 Na 1 9.000 9.004 -0.004
24 Na 1 9.000 9.003 -0.003
25 Na 1 9.000 9.004 -0.004
26 Na 1 9.000 9.003 -0.003
27 Na 1 9.000 9.004 -0.004
28 Na 1 9.000 9.004 -0.004
29 Na 1 9.000 9.003 -0.003
30 Na 1 9.000 9.004 -0.004
31 Na 1 9.000 9.004 -0.004
32 Na 1 9.000 9.003 -0.003
33 Na 1 9.000 9.004 -0.004
34 Na 1 9.000 9.004 -0.004
35 Na 1 9.000 9.004 -0.004
36 Na 1 9.000 9.003 -0.003
37 Na 1 9.000 9.004 -0.004
38 Na 1 9.000 9.003 -0.003
39 Na 1 9.000 9.003 -0.003
40 Na 1 9.000 9.004 -0.004
41 Na 1 9.000 9.003 -0.003
42 Na 1 9.000 9.003 -0.003
43 Na 1 9.000 9.003 -0.003
44 Na 1 9.000 9.003 -0.003
45 Na 1 9.000 9.004 -0.004
46 Na 1 9.000 9.003 -0.003
47 Na 1 9.000 9.003 -0.003
48 Na 1 9.000 9.003 -0.003
49 Na 1 9.000 9.004 -0.004
50 Na 1 9.000 9.003 -0.003
51 Na 1 9.000 9.003 -0.003
52 Na 1 9.000 9.004 -0.004
53 Na 1 9.000 9.003 -0.003
54 Na 1 9.000 9.004 -0.004
55 Na 1 9.000 9.004 -0.004
56 Na 1 9.000 9.003 -0.003
57 Na 1 9.000 9.002 -0.002
58 Na 1 9.000 9.004 -0.004
59 Na 1 9.000 9.003 -0.003
60 Na 1 9.000 9.003 -0.003
61 Na 1 9.000 9.003 -0.003
62 Na 1 9.000 9.003 -0.003
63 Na 1 9.000 9.003 -0.003
64 Na 1 9.000 9.004 -0.004
65 Na 1 9.000 9.004 -0.004
66 Na 1 9.000 9.003 -0.003
67 Na 1 9.000 9.004 -0.004
68 Na 1 9.000 9.004 -0.004
69 Na 1 9.000 9.004 -0.004
70 Na 1 9.000 9.004 -0.004
71 Na 1 9.000 9.003 -0.003
72 Na 1 9.000 9.003 -0.003
73 Na 1 9.000 9.003 -0.003
74 Na 1 9.000 9.004 -0.004
75 Na 1 9.000 9.003 -0.003
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.004 -0.004
78 Na 1 9.000 9.003 -0.003
79 Na 1 9.000 9.003 -0.003
80 Na 1 9.000 9.003 -0.003
81 Na 1 9.000 9.004 -0.004
82 Na 1 9.000 9.004 -0.004
83 Na 1 9.000 9.004 -0.004
84 Na 1 9.000 9.003 -0.003
85 Na 1 9.000 9.004 -0.004
86 Na 1 9.000 9.004 -0.004
87 Na 1 9.000 9.004 -0.004
88 Na 1 9.000 9.004 -0.004
89 Na 1 9.000 9.004 -0.004
90 Na 1 9.000 9.003 -0.003
91 Na 1 9.000 9.003 -0.003
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.004 -0.004
94 Na 1 9.000 9.003 -0.003
95 Na 1 9.000 9.003 -0.003
96 Na 1 9.000 9.004 -0.004
97 Na 1 9.000 9.003 -0.003
98 Na 1 9.000 9.004 -0.004
99 Na 1 9.000 9.004 -0.004
100 Na 1 9.000 9.003 -0.003
101 Na 1 9.000 9.004 -0.004
102 Na 1 9.000 9.003 -0.003
103 Na 1 9.000 9.003 -0.003
104 Na 1 9.000 9.004 -0.004
105 Na 1 9.000 9.003 -0.003
106 Na 1 9.000 9.004 -0.004
107 Na 1 9.000 9.003 -0.003
108 Na 1 9.000 9.003 -0.003
109 Na 1 9.000 9.004 -0.004
110 Na 1 9.000 9.004 -0.004
111 Na 1 9.000 9.003 -0.003
112 Na 1 9.000 9.003 -0.003
113 Na 1 9.000 9.004 -0.004
114 Na 1 9.000 9.004 -0.004
115 Na 1 9.000 9.003 -0.003
116 Na 1 9.000 9.004 -0.004
117 Na 1 9.000 9.003 -0.003
118 Na 1 9.000 9.004 -0.004
119 Na 1 9.000 9.003 -0.003
120 Na 1 9.000 9.003 -0.003
121 Na 1 9.000 9.003 -0.003
122 Na 1 9.000 9.003 -0.003
123 Na 1 9.000 9.003 -0.003
124 Na 1 9.000 9.003 -0.003
125 Na 1 9.000 9.003 -0.003
126 Na 1 9.000 9.003 -0.003
127 Na 1 9.000 9.003 -0.003
128 Na 1 9.000 9.004 -0.004
Total Charge -0.444
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9310618154 0.0689381846
Core density on regular grids: 1151.9948792687 -0.0051207313
Total charge density on r-space grids: 0.0638174534
Total charge density g-space grids: 0.0638174534
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.569510362722212
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na 0.00064964 -0.00275919 -0.00440857
2 1 Na 0.00377135 -0.00455847 -0.00438338
3 1 Na -0.00401057 -0.00336195 -0.00257874
4 1 Na -0.00073084 -0.00147988 0.00266420
5 1 Na 0.00004871 -0.00332903 0.00418828
6 1 Na 0.00311698 -0.00334319 0.00082808
7 1 Na 0.00528371 -0.00372975 0.00254439
8 1 Na -0.00094025 -0.00213696 -0.00371753
9 1 Na -0.00197278 0.00228778 -0.00245557
10 1 Na -0.00480140 -0.00093924 -0.00390274
11 1 Na -0.00398110 0.00027281 -0.00344082
12 1 Na 0.00310074 -0.00451276 0.00139862
13 1 Na 0.00549279 0.00411074 -0.00211204
14 1 Na -0.00347047 -0.00520747 0.00224096
15 1 Na -0.00505444 -0.00013458 0.00496204
16 1 Na -0.00058877 0.00329156 0.00356638
17 1 Na -0.00486231 -0.00155685 0.00211894
18 1 Na -0.00471267 0.00370147 0.00397573
19 1 Na 0.00380056 0.00520681 -0.00534837
20 1 Na -0.00358239 0.00227806 0.00358757
21 1 Na 0.00375408 0.00524565 -0.00092611
22 1 Na -0.00243237 0.00503584 -0.00475563
23 1 Na 0.00121970 0.00483028 -0.00432259
24 1 Na 0.00257053 -0.00577270 0.00454144
25 1 Na -0.00218664 0.00257498 -0.00334369
26 1 Na 0.00085915 0.00172336 0.00124759
27 1 Na 0.00363799 -0.00124230 0.00361167
28 1 Na 0.00417971 0.00491298 0.00522267
29 1 Na -0.00026906 0.00549194 0.00340913
30 1 Na -0.00205179 0.00492557 -0.00490981
31 1 Na -0.00483315 0.00114631 0.00218796
32 1 Na -0.00339452 0.00311056 0.00174479
33 1 Na -0.00077899 0.00168443 0.00167535
34 1 Na 0.00406682 -0.00286429 -0.00330963
35 1 Na -0.00021803 0.00299499 -0.00327667
36 1 Na -0.00199054 -0.00224919 0.00443662
37 1 Na -0.00026771 0.00265636 -0.00405881
38 1 Na -0.00424446 -0.00012411 0.00322920
39 1 Na 0.00552037 -0.00499363 0.00547902
40 1 Na -0.00134291 0.00554084 0.00447968
41 1 Na 0.00461378 0.00462671 -0.00050950
42 1 Na -0.00411516 -0.00241317 -0.00395667
43 1 Na -0.00382137 -0.00442768 -0.00428512
44 1 Na 0.00452072 -0.00391538 0.00581734
45 1 Na -0.00057597 -0.00086388 0.00522112
46 1 Na -0.00509977 -0.00423257 -0.00294966
47 1 Na 0.00335820 0.00415518 0.00037640
48 1 Na 0.00370350 0.00088099 0.00475399
49 1 Na -0.00111884 -0.00520749 -0.00427647
50 1 Na 0.00328778 -0.00435328 0.00418826
51 1 Na 0.00363795 0.00554686 0.00577467
52 1 Na 0.00165254 -0.00245828 0.00165439
53 1 Na 0.00336203 -0.00114856 0.00221946
54 1 Na 0.00520286 0.00487317 0.00434599
55 1 Na -0.00099085 -0.00478323 -0.00077803
56 1 Na -0.00320590 -0.00310341 0.00552737
57 1 Na 0.00171406 0.00560213 -0.00383538
58 1 Na -0.00007126 -0.00430719 0.00129496
59 1 Na 0.00484611 0.00525170 0.00135141
60 1 Na 0.00418277 -0.00489041 -0.00477508
61 1 Na -0.00382069 0.00270319 0.00204733
62 1 Na 0.00368397 -0.00274045 0.00448756
63 1 Na -0.00551136 0.00437663 -0.00509895
64 1 Na 0.00222622 -0.00325749 0.00249228
65 1 Na -0.00282786 0.00232762 -0.00128234
66 1 Na 0.00454721 -0.00320117 0.00144089
67 1 Na -0.00325837 0.00295687 0.00154430
68 1 Na 0.00118541 0.00264497 0.00053529
69 1 Na 0.00372636 0.00470144 0.00459118
70 1 Na 0.00204205 0.00389872 0.00115938
71 1 Na 0.00277586 0.00246312 -0.00151573
72 1 Na 0.00554879 -0.00306507 -0.00448307
73 1 Na 0.00303043 -0.00054248 0.00320907
74 1 Na -0.00378593 0.00086389 -0.00299726
75 1 Na -0.00317732 -0.00388234 -0.00414684
76 1 Na -0.00353442 -0.00034990 -0.00430976
77 1 Na -0.00251340 -0.00124676 -0.00039561
78 1 Na -0.00422700 0.00467386 -0.00151643
79 1 Na 0.00398597 -0.00495281 -0.00245793
80 1 Na 0.00436410 -0.00079166 -0.00429547
81 1 Na -0.00380810 0.00255695 -0.00018680
82 1 Na 0.00002549 0.00354082 -0.00259811
83 1 Na -0.00585162 -0.00044145 0.00560259
84 1 Na -0.00397328 0.00132968 0.00250092
85 1 Na -0.00256447 -0.00456632 -0.00416413
86 1 Na -0.00484963 0.00350628 0.00211095
87 1 Na 0.00580687 0.00050569 0.00566616
88 1 Na 0.00239985 -0.00355452 0.00301108
89 1 Na 0.00012964 0.00145083 -0.00208278
90 1 Na -0.00545731 0.00323763 -0.00493422
91 1 Na -0.00368117 0.00488353 -0.00232762
92 1 Na 0.00343734 0.00454216 0.00501244
93 1 Na -0.00460779 0.00489181 0.00026432
94 1 Na -0.00496418 0.00287420 -0.00302689
95 1 Na -0.00248695 0.00415330 0.00124662
96 1 Na 0.00415965 0.00429687 -0.00589032
97 1 Na 0.00263689 0.00367320 -0.00105411
98 1 Na 0.00374266 0.00281028 -0.00289881
99 1 Na 0.00566619 0.00365075 0.00568454
100 1 Na 0.00485663 -0.00300153 0.00475755
101 1 Na -0.00236698 -0.00287900 -0.00428990
102 1 Na 0.00189714 -0.00341540 -0.00465609
103 1 Na 0.00427119 -0.00223281 -0.00483246
104 1 Na 0.00415032 -0.00475674 0.00524211
105 1 Na -0.00310978 0.00248464 0.00529254
106 1 Na -0.00079130 0.00337058 0.00082479
107 1 Na 0.00201884 0.00056212 0.00101547
108 1 Na -0.00117031 0.00212269 -0.00521994
109 1 Na 0.00598938 0.00538900 0.00305186
110 1 Na 0.00145869 -0.00411790 0.00165002
111 1 Na 0.00194048 -0.00166277 -0.00412214
112 1 Na 0.00084898 0.00117560 0.00233182
113 1 Na 0.00248676 -0.00362738 -0.00518998
114 1 Na 0.00399431 -0.00569648 0.00231331
115 1 Na 0.00075913 0.00190409 0.00082579
116 1 Na 0.00269868 0.00529547 -0.00149586
117 1 Na 0.00523137 -0.00243681 -0.00473744
118 1 Na 0.00295662 0.00244460 0.00424576
119 1 Na 0.00513957 0.00307895 -0.00078297
120 1 Na 0.00074321 -0.00313380 0.00366299
121 1 Na 0.00382157 -0.00451720 0.00366735
122 1 Na 0.00543509 -0.00318491 0.00404555
123 1 Na 0.00487001 -0.00304999 -0.00511109
124 1 Na 0.00346619 -0.00057532 -0.00334293
125 1 Na -0.00317016 0.00424456 -0.00375663
126 1 Na 0.00149095 -0.00432566 0.00153925
127 1 Na -0.00266922 -0.00143558 -0.00216526
128 1 Na 0.00379547 -0.00557464 0.00429828
SUM OF ATOMIC FORCES 0.06470076 0.02693026 0.01925459 0.07267851
Centre of mass motion (COM): x = 0.0000047041
y = 0.0000044046
z = 0.0000038954
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 8
TIME [fs] = 4.000000
CONSERVED QUANTITY [hartree] = -0.603736189790E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 249.89 272.78
ENERGY DRIFT PER ATOM [K] = -0.611880203296E+00 -0.140877885623E+01
POTENTIAL ENERGY[hartree] = -0.603756951036E+04 -0.603755891398E+04
KINETIC ENERGY [hartree] = 0.194360579218E+00 0.197314117134E+00
TEMPERATURE [K] = 322.174 327.070
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4224
Total number of matrix elements: 342144
Average number of particle pairs: 66
Maximum number of particle pairs: 84
Average number of matrix element: 5346
Maximum number of matrix elements: 6804
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4032
Percentage non-zero blocks: 48.84
Average number of blocks per CPU: 63
Maximum number of blocks per CPU: 76
Average number of matrix elements per CPU: 5113
Maximum number of matrix elements per CPU: 6166
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9322628730 0.0677371270
Core density on regular grids: 1151.9948800155 -0.0051199845
Total charge density on r-space grids: 0.0626171425
Total charge density g-space grids: 0.0626171425
1 Broy./Diag. 0.10E+00 4.8 0.00613545 -6037.5696424815 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9322628510 0.0677371490
Core density on regular grids: 1151.9948800155 -0.0051199845
Total charge density on r-space grids: 0.0626171644
Total charge density g-space grids: 0.0626171644
2 Broy./Diag. 0.10E+00 6.9 0.00004518 -6037.5580435778 1.16E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9322626540 0.0677373460
Core density on regular grids: 1151.9948800155 -0.0051199845
Total charge density on r-space grids: 0.0626173614
Total charge density g-space grids: 0.0626173615
3 Broy./Diag. 0.10E+00 7.7 0.00038828 -6037.5671157674 -9.07E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9322626530 0.0677373470
Core density on regular grids: 1151.9948800155 -0.0051199845
Total charge density on r-space grids: 0.0626173625
Total charge density g-space grids: 0.0626173625
4 Broy./Diag. 0.10E+00 8.2 0.00005892 -6037.5708222846 -3.71E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9322626618 0.0677373382
Core density on regular grids: 1151.9948800155 -0.0051199845
Total charge density on r-space grids: 0.0626173537
Total charge density g-space grids: 0.0626173537
5 Broy./Diag. 0.10E+00 8.8 0.00017852 -6037.5713840789 -5.62E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9322626858 0.0677373142
Core density on regular grids: 1151.9948800155 -0.0051199845
Total charge density on r-space grids: 0.0626173296
Total charge density g-space grids: 0.0626173296
6 Broy./Diag. 0.10E+00 9.6 0.00006024 -6037.5712771804 1.07E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9322627182 0.0677372818
Core density on regular grids: 1151.9948800155 -0.0051199845
Total charge density on r-space grids: 0.0626172972
Total charge density g-space grids: 0.0626172972
7 Broy./Diag. 0.10E+00 10.5 0.00008885 -6037.5706418317 6.35E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9322627133 0.0677372867
Core density on regular grids: 1151.9948800155 -0.0051199845
Total charge density on r-space grids: 0.0626173022
Total charge density g-space grids: 0.0626173022
8 Broy./Diag. 0.10E+00 11.5 0.00001142 -6037.5707489850 -1.07E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9322626923 0.0677373077
Core density on regular grids: 1151.9948800155 -0.0051199845
Total charge density on r-space grids: 0.0626173232
Total charge density g-space grids: 0.0626173232
9 Broy./Diag. 0.10E+00 12.9 0.00004226 -6037.5712046662 -4.56E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9322626928 0.0677373072
Core density on regular grids: 1151.9948800155 -0.0051199845
Total charge density on r-space grids: 0.0626173227
Total charge density g-space grids: 0.0626173227
10 Broy./Diag. 0.10E+00 14.3 0.00000192 -6037.5713334627 -1.29E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9322626977 0.0677373023
Core density on regular grids: 1151.9948800155 -0.0051199845
Total charge density on r-space grids: 0.0626173178
Total charge density g-space grids: 0.0626173178
11 Broy./Diag. 0.10E+00 14.2 0.00001250 -6037.5712333428 1.00E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9322626978 0.0677373022
Core density on regular grids: 1151.9948800155 -0.0051199845
Total charge density on r-space grids: 0.0626173177
Total charge density g-space grids: 0.0626173177
12 Broy./Diag. 0.10E+00 14.3 0.00000155 -6037.5711855407 4.78E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9322626979 0.0677373021
Core density on regular grids: 1151.9948800155 -0.0051199845
Total charge density on r-space grids: 0.0626173176
Total charge density g-space grids: 0.0626173176
13 Broy./Diag. 0.10E+00 14.2 0.00000489 -6037.5711704499 1.51E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9322626974 0.0677373026
Core density on regular grids: 1151.9948800155 -0.0051199845
Total charge density on r-space grids: 0.0626173181
Total charge density g-space grids: 0.0626173181
14 Broy./Diag. 0.10E+00 14.3 0.00000255 -6037.5711693225 1.13E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9322626969 0.0677373031
Core density on regular grids: 1151.9948800155 -0.0051199845
Total charge density on r-space grids: 0.0626173185
Total charge density g-space grids: 0.0626173185
15 Broy./Diag. 0.10E+00 14.2 0.00000229 -6037.5711767031 -7.38E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9322626968 0.0677373032
Core density on regular grids: 1151.9948800155 -0.0051199845
Total charge density on r-space grids: 0.0626173187
Total charge density g-space grids: 0.0626173187
16 Broy./Diag. 0.10E+00 14.3 0.00000117 -6037.5711822813 -5.58E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9322626966 0.0677373034
Core density on regular grids: 1151.9948800155 -0.0051199845
Total charge density on r-space grids: 0.0626173189
Total charge density g-space grids: 0.0626173189
17 Broy./Diag. 0.10E+00 14.3 0.00000139 -6037.5711877150 -5.43E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9322626966 0.0677373034
Core density on regular grids: 1151.9948800155 -0.0051199845
Total charge density on r-space grids: 0.0626173189
Total charge density g-space grids: 0.0626173189
18 Broy./Diag. 0.10E+00 14.3 0.00000015 -6037.5711873363 3.79E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9322626968 0.0677373032
Core density on regular grids: 1151.9948800155 -0.0051199845
Total charge density on r-space grids: 0.0626173186
Total charge density g-space grids: 0.0626173186
19 Broy./Diag. 0.10E+00 14.2 0.00000058 -6037.5711814836 5.85E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9322626968 0.0677373032
Core density on regular grids: 1151.9948800155 -0.0051199845
Total charge density on r-space grids: 0.0626173187
Total charge density g-space grids: 0.0626173187
20 Broy./Diag. 0.10E+00 14.2 0.00000004 -6037.5711793591 2.12E-06
*** SCF run converged in 20 steps ***
Electronic density on regular grids: -1151.9322626968 0.0677373032
Core density on regular grids: 1151.9948800155 -0.0051199845
Total charge density on r-space grids: 0.0626173187
Total charge density g-space grids: 0.0626173187
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.70801265330283
Hartree energy: 3418.80307987921378
Exchange-correlation energy: -901.43108019163765
Electronic entropic energy: -0.02044681344264
Fermi energy: 0.04227991468378
Total energy: -6037.57117935911720
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.998778 0.001222
2 Na 1 9.000567 -0.000567
3 Na 1 8.999017 0.000983
4 Na 1 9.000761 -0.000761
5 Na 1 8.997355 0.002645
6 Na 1 9.001119 -0.001119
7 Na 1 8.996724 0.003276
8 Na 1 9.000719 -0.000719
9 Na 1 9.001296 -0.001296
10 Na 1 8.998635 0.001365
11 Na 1 9.002697 -0.002697
12 Na 1 9.000037 -0.000037
13 Na 1 9.001781 -0.001781
14 Na 1 8.996536 0.003464
15 Na 1 9.000591 -0.000591
16 Na 1 8.999988 0.000012
17 Na 1 8.998219 0.001781
18 Na 1 9.001133 -0.001133
19 Na 1 8.999569 0.000431
20 Na 1 8.999765 0.000235
21 Na 1 9.000789 -0.000789
22 Na 1 8.997959 0.002041
23 Na 1 8.997499 0.002501
24 Na 1 9.002105 -0.002105
25 Na 1 8.999046 0.000954
26 Na 1 9.001456 -0.001456
27 Na 1 8.998431 0.001569
28 Na 1 9.000360 -0.000360
29 Na 1 8.998877 0.001123
30 Na 1 8.999521 0.000479
31 Na 1 8.998830 0.001170
32 Na 1 8.999803 0.000197
33 Na 1 8.999185 0.000815
34 Na 1 8.997167 0.002833
35 Na 1 8.998801 0.001199
36 Na 1 8.998735 0.001265
37 Na 1 9.000152 -0.000152
38 Na 1 8.998608 0.001392
39 Na 1 9.001953 -0.001953
40 Na 1 8.998241 0.001759
41 Na 1 8.999655 0.000345
42 Na 1 9.001598 -0.001598
43 Na 1 9.000996 -0.000996
44 Na 1 9.001141 -0.001141
45 Na 1 8.999910 0.000090
46 Na 1 9.000595 -0.000595
47 Na 1 8.999059 0.000941
48 Na 1 9.002132 -0.002132
49 Na 1 8.997990 0.002010
50 Na 1 8.999782 0.000218
51 Na 1 9.002401 -0.002401
52 Na 1 8.999500 0.000500
53 Na 1 9.001131 -0.001131
54 Na 1 8.998941 0.001059
55 Na 1 9.000770 -0.000770
56 Na 1 9.000768 -0.000768
57 Na 1 9.002180 -0.002180
58 Na 1 9.000269 -0.000269
59 Na 1 8.999402 0.000598
60 Na 1 9.000021 -0.000021
61 Na 1 9.001029 -0.001029
62 Na 1 8.999859 0.000141
63 Na 1 9.001920 -0.001920
64 Na 1 8.997237 0.002763
65 Na 1 9.000892 -0.000892
66 Na 1 8.999891 0.000109
67 Na 1 9.000096 -0.000096
68 Na 1 8.999731 0.000269
69 Na 1 8.999203 0.000797
70 Na 1 8.999502 0.000498
71 Na 1 9.003022 -0.003022
72 Na 1 8.998515 0.001485
73 Na 1 9.001958 -0.001958
74 Na 1 9.000289 -0.000289
75 Na 1 9.000141 -0.000141
76 Na 1 9.001573 -0.001573
77 Na 1 8.998185 0.001815
78 Na 1 9.001133 -0.001133
79 Na 1 9.000953 -0.000953
80 Na 1 9.001521 -0.001521
81 Na 1 8.998921 0.001079
82 Na 1 8.997729 0.002271
83 Na 1 8.999838 0.000162
84 Na 1 8.999715 0.000285
85 Na 1 8.998304 0.001696
86 Na 1 8.999554 0.000446
87 Na 1 8.999372 0.000628
88 Na 1 8.999635 0.000365
89 Na 1 8.998507 0.001493
90 Na 1 9.001513 -0.001513
91 Na 1 8.999508 0.000492
92 Na 1 9.001507 -0.001507
93 Na 1 8.999533 0.000467
94 Na 1 9.000631 -0.000631
95 Na 1 9.000540 -0.000540
96 Na 1 8.997998 0.002002
97 Na 1 9.001557 -0.001557
98 Na 1 8.999565 0.000435
99 Na 1 8.997781 0.002219
100 Na 1 9.000742 -0.000742
101 Na 1 8.999388 0.000612
102 Na 1 9.000953 -0.000953
103 Na 1 8.999178 0.000822
104 Na 1 8.999260 0.000740
105 Na 1 9.002473 -0.002473
106 Na 1 8.997348 0.002652
107 Na 1 9.001019 -0.001019
108 Na 1 9.000555 -0.000555
109 Na 1 8.998990 0.001010
110 Na 1 8.998384 0.001616
111 Na 1 9.002892 -0.002892
112 Na 1 9.000153 -0.000153
113 Na 1 8.998483 0.001517
114 Na 1 9.000754 -0.000754
115 Na 1 9.000519 -0.000519
116 Na 1 9.000554 -0.000554
117 Na 1 9.001711 -0.001711
118 Na 1 9.000486 -0.000486
119 Na 1 9.000478 -0.000478
120 Na 1 9.001167 -0.001167
121 Na 1 9.000527 -0.000527
122 Na 1 9.001080 -0.001080
123 Na 1 9.001185 -0.001185
124 Na 1 9.001007 -0.001007
125 Na 1 9.001256 -0.001256
126 Na 1 8.998876 0.001124
127 Na 1 9.002055 -0.002055
128 Na 1 8.999123 0.000877
# Total charge 1152.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.004 -0.004
2 Na 1 9.000 9.003 -0.003
3 Na 1 9.000 9.003 -0.003
4 Na 1 9.000 9.004 -0.004
5 Na 1 9.000 9.004 -0.004
6 Na 1 9.000 9.004 -0.004
7 Na 1 9.000 9.004 -0.004
8 Na 1 9.000 9.003 -0.003
9 Na 1 9.000 9.004 -0.004
10 Na 1 9.000 9.004 -0.004
11 Na 1 9.000 9.003 -0.003
12 Na 1 9.000 9.003 -0.003
13 Na 1 9.000 9.003 -0.003
14 Na 1 9.000 9.004 -0.004
15 Na 1 9.000 9.003 -0.003
16 Na 1 9.000 9.004 -0.004
17 Na 1 9.000 9.004 -0.004
18 Na 1 9.000 9.003 -0.003
19 Na 1 9.000 9.003 -0.003
20 Na 1 9.000 9.004 -0.004
21 Na 1 9.000 9.004 -0.004
22 Na 1 9.000 9.004 -0.004
23 Na 1 9.000 9.004 -0.004
24 Na 1 9.000 9.003 -0.003
25 Na 1 9.000 9.004 -0.004
26 Na 1 9.000 9.003 -0.003
27 Na 1 9.000 9.004 -0.004
28 Na 1 9.000 9.004 -0.004
29 Na 1 9.000 9.003 -0.003
30 Na 1 9.000 9.004 -0.004
31 Na 1 9.000 9.004 -0.004
32 Na 1 9.000 9.003 -0.003
33 Na 1 9.000 9.004 -0.004
34 Na 1 9.000 9.004 -0.004
35 Na 1 9.000 9.004 -0.004
36 Na 1 9.000 9.003 -0.003
37 Na 1 9.000 9.004 -0.004
38 Na 1 9.000 9.003 -0.003
39 Na 1 9.000 9.003 -0.003
40 Na 1 9.000 9.004 -0.004
41 Na 1 9.000 9.003 -0.003
42 Na 1 9.000 9.003 -0.003
43 Na 1 9.000 9.003 -0.003
44 Na 1 9.000 9.003 -0.003
45 Na 1 9.000 9.004 -0.004
46 Na 1 9.000 9.003 -0.003
47 Na 1 9.000 9.003 -0.003
48 Na 1 9.000 9.003 -0.003
49 Na 1 9.000 9.004 -0.004
50 Na 1 9.000 9.003 -0.003
51 Na 1 9.000 9.003 -0.003
52 Na 1 9.000 9.004 -0.004
53 Na 1 9.000 9.003 -0.003
54 Na 1 9.000 9.004 -0.004
55 Na 1 9.000 9.004 -0.004
56 Na 1 9.000 9.003 -0.003
57 Na 1 9.000 9.002 -0.002
58 Na 1 9.000 9.004 -0.004
59 Na 1 9.000 9.003 -0.003
60 Na 1 9.000 9.003 -0.003
61 Na 1 9.000 9.003 -0.003
62 Na 1 9.000 9.003 -0.003
63 Na 1 9.000 9.003 -0.003
64 Na 1 9.000 9.004 -0.004
65 Na 1 9.000 9.004 -0.004
66 Na 1 9.000 9.003 -0.003
67 Na 1 9.000 9.004 -0.004
68 Na 1 9.000 9.004 -0.004
69 Na 1 9.000 9.004 -0.004
70 Na 1 9.000 9.004 -0.004
71 Na 1 9.000 9.004 -0.004
72 Na 1 9.000 9.003 -0.003
73 Na 1 9.000 9.003 -0.003
74 Na 1 9.000 9.004 -0.004
75 Na 1 9.000 9.003 -0.003
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.004 -0.004
78 Na 1 9.000 9.003 -0.003
79 Na 1 9.000 9.003 -0.003
80 Na 1 9.000 9.002 -0.002
81 Na 1 9.000 9.005 -0.005
82 Na 1 9.000 9.004 -0.004
83 Na 1 9.000 9.004 -0.004
84 Na 1 9.000 9.003 -0.003
85 Na 1 9.000 9.004 -0.004
86 Na 1 9.000 9.004 -0.004
87 Na 1 9.000 9.004 -0.004
88 Na 1 9.000 9.004 -0.004
89 Na 1 9.000 9.004 -0.004
90 Na 1 9.000 9.003 -0.003
91 Na 1 9.000 9.003 -0.003
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.004 -0.004
94 Na 1 9.000 9.003 -0.003
95 Na 1 9.000 9.003 -0.003
96 Na 1 9.000 9.004 -0.004
97 Na 1 9.000 9.003 -0.003
98 Na 1 9.000 9.004 -0.004
99 Na 1 9.000 9.004 -0.004
100 Na 1 9.000 9.003 -0.003
101 Na 1 9.000 9.004 -0.004
102 Na 1 9.000 9.003 -0.003
103 Na 1 9.000 9.003 -0.003
104 Na 1 9.000 9.004 -0.004
105 Na 1 9.000 9.003 -0.003
106 Na 1 9.000 9.004 -0.004
107 Na 1 9.000 9.003 -0.003
108 Na 1 9.000 9.003 -0.003
109 Na 1 9.000 9.004 -0.004
110 Na 1 9.000 9.004 -0.004
111 Na 1 9.000 9.003 -0.003
112 Na 1 9.000 9.003 -0.003
113 Na 1 9.000 9.004 -0.004
114 Na 1 9.000 9.004 -0.004
115 Na 1 9.000 9.003 -0.003
116 Na 1 9.000 9.004 -0.004
117 Na 1 9.000 9.003 -0.003
118 Na 1 9.000 9.004 -0.004
119 Na 1 9.000 9.003 -0.003
120 Na 1 9.000 9.003 -0.003
121 Na 1 9.000 9.003 -0.003
122 Na 1 9.000 9.003 -0.003
123 Na 1 9.000 9.003 -0.003
124 Na 1 9.000 9.003 -0.003
125 Na 1 9.000 9.003 -0.003
126 Na 1 9.000 9.003 -0.003
127 Na 1 9.000 9.003 -0.003
128 Na 1 9.000 9.004 -0.004
Total Charge -0.446
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9322626968 0.0677373032
Core density on regular grids: 1151.9948800155 -0.0051199845
Total charge density on r-space grids: 0.0626173187
Total charge density g-space grids: 0.0626173187
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.571181658790010
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na 0.00003578 -0.00238362 -0.00423491
2 1 Na 0.00354003 -0.00435803 -0.00417710
3 1 Na -0.00376219 -0.00305922 -0.00217863
4 1 Na -0.00142522 -0.00098984 0.00238989
5 1 Na -0.00061017 -0.00304933 0.00403933
6 1 Na 0.00281784 -0.00305177 0.00028174
7 1 Na 0.00515565 -0.00346192 0.00219212
8 1 Na -0.00036667 -0.00168456 -0.00344492
9 1 Na -0.00154013 0.00190630 -0.00206985
10 1 Na -0.00468171 -0.00168023 -0.00366864
11 1 Na -0.00376680 -0.00036345 -0.00315454
12 1 Na 0.00278252 -0.00430576 0.00088488
13 1 Na 0.00538035 0.00388943 -0.00162582
14 1 Na -0.00316111 -0.00505840 0.00184032
15 1 Na -0.00495233 -0.00083856 0.00488519
16 1 Na -0.00130003 0.00304751 0.00338365
17 1 Na -0.00473028 -0.00101326 0.00166934
18 1 Na -0.00452613 0.00348241 0.00374776
19 1 Na 0.00354885 0.00508949 -0.00518722
20 1 Na -0.00330543 0.00190105 0.00333703
21 1 Na 0.00350542 0.00522533 -0.00166092
22 1 Na -0.00200644 0.00492470 -0.00454414
23 1 Na 0.00064200 0.00470087 -0.00407342
24 1 Na 0.00361117 -0.00581463 0.00439880
25 1 Na -0.00176305 0.00222069 -0.00305130
26 1 Na 0.00033422 0.00134430 0.00076765
27 1 Na 0.00337333 -0.00064281 0.00335939
28 1 Na 0.00395525 0.00481003 0.00510312
29 1 Na 0.00041447 0.00548283 0.00315311
30 1 Na -0.00156814 0.00482550 -0.00471698
31 1 Na -0.00470519 0.00062572 0.00179778
32 1 Na -0.00310429 0.00283177 0.00132398
33 1 Na -0.00145552 0.00125613 0.00123093
34 1 Na 0.00385741 -0.00250543 -0.00299474
35 1 Na -0.00087081 0.00268801 -0.00297534
36 1 Na -0.00150838 -0.00180815 0.00427645
37 1 Na 0.00040071 0.00229423 -0.00382094
38 1 Na -0.00404747 -0.00079973 0.00296863
39 1 Na 0.00540102 -0.00482069 0.00539629
40 1 Na -0.00073806 0.00547296 0.00433383
41 1 Na 0.00445955 0.00447064 0.00015673
42 1 Na -0.00385775 -0.00198323 -0.00370570
43 1 Na -0.00355617 -0.00421693 -0.00404770
44 1 Na 0.00435268 -0.00364909 0.00574519
45 1 Na 0.00006430 -0.00026165 0.00521253
46 1 Na -0.00491820 -0.00398379 -0.00257027
47 1 Na 0.00310309 0.00399235 0.00113557
48 1 Na 0.00346977 0.00029531 0.00466248
49 1 Na -0.00050221 -0.00506144 -0.00405393
50 1 Na 0.00301742 -0.00410132 0.00396743
51 1 Na 0.00338206 0.00545566 0.00568989
52 1 Na 0.00119329 -0.00204628 0.00121297
53 1 Na 0.00314973 -0.00187778 0.00186680
54 1 Na 0.00508484 0.00474584 0.00416909
55 1 Na -0.00040409 -0.00465706 -0.00013571
56 1 Na -0.00286196 -0.00272761 0.00546959
57 1 Na 0.00121414 0.00556756 -0.00357052
58 1 Na -0.00072028 -0.00411151 0.00077522
59 1 Na 0.00471301 0.00518348 0.00079550
60 1 Na 0.00397424 -0.00464936 -0.00455824
61 1 Na -0.00356683 0.00237853 0.00163222
62 1 Na 0.00344083 -0.00232718 0.00432152
63 1 Na -0.00534924 0.00419173 -0.00487752
64 1 Na 0.00183011 -0.00290476 0.00214766
65 1 Na -0.00246591 0.00193572 -0.00076203
66 1 Na 0.00441111 -0.00287716 0.00092220
67 1 Na -0.00293402 0.00262218 0.00105725
68 1 Na 0.00071008 0.00233669 -0.00002609
69 1 Na 0.00350633 0.00452307 0.00443172
70 1 Na 0.00165589 0.00374068 0.00196704
71 1 Na 0.00250978 0.00211933 -0.00225020
72 1 Na 0.00547164 -0.00272328 -0.00422197
73 1 Na 0.00274785 0.00007739 0.00292011
74 1 Na -0.00351809 0.00030558 -0.00266098
75 1 Na -0.00283374 -0.00362011 -0.00390462
76 1 Na -0.00322893 0.00031720 -0.00409928
77 1 Na -0.00216357 -0.00073113 -0.00102828
78 1 Na -0.00397070 0.00451706 -0.00093943
79 1 Na 0.00376680 -0.00478187 -0.00200931
80 1 Na 0.00422956 -0.00150905 -0.00406758
81 1 Na -0.00357010 0.00221713 -0.00087773
82 1 Na 0.00071904 0.00334345 -0.00221766
83 1 Na -0.00582591 0.00030977 0.00556924
84 1 Na -0.00370327 0.00084322 0.00214010
85 1 Na -0.00214644 -0.00433194 -0.00389953
86 1 Na -0.00466259 0.00325278 0.00169719
87 1 Na 0.00581281 -0.00016809 0.00567134
88 1 Na 0.00203903 -0.00324879 0.00271341
89 1 Na -0.00045605 0.00102017 -0.00169776
90 1 Na -0.00529792 0.00298685 -0.00475804
91 1 Na -0.00338142 0.00475457 -0.00188799
92 1 Na 0.00318634 0.00441314 0.00487756
93 1 Na -0.00442314 0.00481211 0.00102577
94 1 Na -0.00477758 0.00256817 -0.00264807
95 1 Na -0.00207430 0.00400293 0.00075332
96 1 Na 0.00397508 0.00413757 -0.00578475
97 1 Na 0.00231733 0.00342825 -0.00049841
98 1 Na 0.00353402 0.00246868 -0.00254336
99 1 Na 0.00560935 0.00338478 0.00559606
100 1 Na 0.00474053 -0.00266478 0.00461302
101 1 Na -0.00190618 -0.00251823 -0.00404613
102 1 Na 0.00147263 -0.00310715 -0.00445037
103 1 Na 0.00409397 -0.00179444 -0.00462208
104 1 Na 0.00399939 -0.00457620 0.00515201
105 1 Na -0.00413817 0.00213106 0.00533997
106 1 Na -0.00016694 0.00314929 0.00027035
107 1 Na 0.00168488 0.00125027 0.00051508
108 1 Na -0.00054213 0.00169648 -0.00511378
109 1 Na 0.00597235 0.00528901 0.00275118
110 1 Na 0.00100336 -0.00389951 0.00120183
111 1 Na 0.00152458 -0.00115276 -0.00387529
112 1 Na 0.00035531 0.00069481 0.00202079
113 1 Na 0.00348593 -0.00329874 -0.00516315
114 1 Na 0.00380522 -0.00559411 0.00190206
115 1 Na 0.00152442 0.00155258 0.00157151
116 1 Na 0.00237837 0.00524521 -0.00093463
117 1 Na 0.00513717 -0.00200813 -0.00452071
118 1 Na 0.00267333 0.00208463 0.00407909
119 1 Na 0.00509009 0.00278366 -0.00012292
120 1 Na 0.00019729 -0.00279524 0.00346186
121 1 Na 0.00361163 -0.00428285 0.00340954
122 1 Na 0.00536787 -0.00282382 0.00382492
123 1 Na 0.00475215 -0.00267980 -0.00493605
124 1 Na 0.00326818 -0.00123576 -0.00305780
125 1 Na -0.00280955 0.00407943 -0.00346423
126 1 Na 0.00103532 -0.00409776 0.00106947
127 1 Na -0.00227092 -0.00088571 -0.00170454
128 1 Na 0.00359998 -0.00541908 0.00413305
SUM OF ATOMIC FORCES 0.06328122 0.02562138 0.01848586 0.07072973
Centre of mass motion (COM): x = 0.0000049603
y = 0.0000045140
z = 0.0000039752
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 9
TIME [fs] = 4.500000
CONSERVED QUANTITY [hartree] = -0.603736179869E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 248.71 270.10
ENERGY DRIFT PER ATOM [K] = -0.367129579045E+00 -0.129304004765E+01
POTENTIAL ENERGY[hartree] = -0.603757118166E+04 -0.603756027706E+04
KINETIC ENERGY [hartree] = 0.196814452551E+00 0.197258598847E+00
TEMPERATURE [K] = 326.242 326.978
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4224
Total number of matrix elements: 342144
Average number of particle pairs: 66
Maximum number of particle pairs: 84
Average number of matrix element: 5346
Maximum number of matrix elements: 6804
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4032
Percentage non-zero blocks: 48.84
Average number of blocks per CPU: 63
Maximum number of blocks per CPU: 76
Average number of matrix elements per CPU: 5113
Maximum number of matrix elements per CPU: 6166
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9332925972 0.0667074028
Core density on regular grids: 1151.9948783009 -0.0051216991
Total charge density on r-space grids: 0.0615857036
Total charge density g-space grids: 0.0615857036
1 Broy./Diag. 0.10E+00 4.8 0.00625546 -6037.5707671359 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9332925593 0.0667074407
Core density on regular grids: 1151.9948783009 -0.0051216991
Total charge density on r-space grids: 0.0615857415
Total charge density g-space grids: 0.0615857415
2 Broy./Diag. 0.10E+00 6.9 0.00005108 -6037.5577739893 1.30E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9332922324 0.0667077676
Core density on regular grids: 1151.9948783009 -0.0051216991
Total charge density on r-space grids: 0.0615860685
Total charge density g-space grids: 0.0615860685
3 Broy./Diag. 0.10E+00 7.8 0.00042156 -6037.5672004899 -9.43E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9332922207 0.0667077793
Core density on regular grids: 1151.9948783009 -0.0051216991
Total charge density on r-space grids: 0.0615860802
Total charge density g-space grids: 0.0615860802
4 Broy./Diag. 0.10E+00 8.2 0.00007233 -6037.5712926502 -4.09E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9332922094 0.0667077906
Core density on regular grids: 1151.9948783009 -0.0051216991
Total charge density on r-space grids: 0.0615860914
Total charge density g-space grids: 0.0615860914
5 Broy./Diag. 0.10E+00 8.9 0.00018218 -6037.5723050102 -1.01E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9332922378 0.0667077622
Core density on regular grids: 1151.9948783009 -0.0051216991
Total charge density on r-space grids: 0.0615860631
Total charge density g-space grids: 0.0615860631
6 Broy./Diag. 0.10E+00 9.6 0.00005494 -6037.5724191700 -1.14E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9332922913 0.0667077087
Core density on regular grids: 1151.9948783009 -0.0051216991
Total charge density on r-space grids: 0.0615860096
Total charge density g-space grids: 0.0615860096
7 Broy./Diag. 0.10E+00 10.5 0.00011133 -6037.5716579522 7.61E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9332922862 0.0667077138
Core density on regular grids: 1151.9948783009 -0.0051216991
Total charge density on r-space grids: 0.0615860147
Total charge density g-space grids: 0.0615860147
8 Broy./Diag. 0.10E+00 11.6 0.00001007 -6037.5718282924 -1.70E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9332922592 0.0667077408
Core density on regular grids: 1151.9948783009 -0.0051216991
Total charge density on r-space grids: 0.0615860417
Total charge density g-space grids: 0.0615860417
9 Broy./Diag. 0.10E+00 12.9 0.00004428 -6037.5723508824 -5.23E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9332922596 0.0667077404
Core density on regular grids: 1151.9948783009 -0.0051216991
Total charge density on r-space grids: 0.0615860413
Total charge density g-space grids: 0.0615860413
10 Broy./Diag. 0.10E+00 14.2 0.00000195 -6037.5725150996 -1.64E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9332922648 0.0667077352
Core density on regular grids: 1151.9948783009 -0.0051216991
Total charge density on r-space grids: 0.0615860360
Total charge density g-space grids: 0.0615860360
11 Broy./Diag. 0.10E+00 14.3 0.00001240 -6037.5724078687 1.07E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9332922652 0.0667077348
Core density on regular grids: 1151.9948783009 -0.0051216991
Total charge density on r-space grids: 0.0615860357
Total charge density g-space grids: 0.0615860357
12 Broy./Diag. 0.10E+00 14.3 0.00000204 -6037.5723509106 5.70E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9332922657 0.0667077343
Core density on regular grids: 1151.9948783009 -0.0051216991
Total charge density on r-space grids: 0.0615860352
Total charge density g-space grids: 0.0615860352
13 Broy./Diag. 0.10E+00 14.2 0.00000486 -6037.5723296758 2.12E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9332922651 0.0667077349
Core density on regular grids: 1151.9948783009 -0.0051216991
Total charge density on r-space grids: 0.0615860358
Total charge density g-space grids: 0.0615860358
14 Broy./Diag. 0.10E+00 14.3 0.00000329 -6037.5723262630 3.41E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9332922646 0.0667077354
Core density on regular grids: 1151.9948783009 -0.0051216991
Total charge density on r-space grids: 0.0615860363
Total charge density g-space grids: 0.0615860363
15 Broy./Diag. 0.10E+00 14.2 0.00000261 -6037.5723328062 -6.54E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9332922643 0.0667077357
Core density on regular grids: 1151.9948783009 -0.0051216991
Total charge density on r-space grids: 0.0615860365
Total charge density g-space grids: 0.0615860365
16 Broy./Diag. 0.10E+00 14.3 0.00000104 -6037.5723372381 -4.43E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9332922640 0.0667077360
Core density on regular grids: 1151.9948783009 -0.0051216991
Total charge density on r-space grids: 0.0615860368
Total charge density g-space grids: 0.0615860368
17 Broy./Diag. 0.10E+00 14.2 0.00000148 -6037.5723430892 -5.85E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9332922641 0.0667077359
Core density on regular grids: 1151.9948783009 -0.0051216991
Total charge density on r-space grids: 0.0615860368
Total charge density g-space grids: 0.0615860368
18 Broy./Diag. 0.10E+00 14.3 0.00000013 -6037.5723426873 4.02E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9332922644 0.0667077356
Core density on regular grids: 1151.9948783009 -0.0051216991
Total charge density on r-space grids: 0.0615860365
Total charge density g-space grids: 0.0615860365
19 Broy./Diag. 0.10E+00 14.2 0.00000059 -6037.5723364353 6.25E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9332922643 0.0667077357
Core density on regular grids: 1151.9948783009 -0.0051216991
Total charge density on r-space grids: 0.0615860365
Total charge density g-space grids: 0.0615860365
20 Broy./Diag. 0.10E+00 14.2 0.00000003 -6037.5723340969 2.34E-06
*** SCF run converged in 20 steps ***
Electronic density on regular grids: -1151.9332922643 0.0667077357
Core density on regular grids: 1151.9948783009 -0.0051216991
Total charge density on r-space grids: 0.0615860365
Total charge density g-space grids: 0.0615860365
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.70996863728215
Hartree energy: 3418.80104142731034
Exchange-correlation energy: -901.43217574327616
Electronic entropic energy: -0.02042353167530
Fermi energy: 0.04227814313878
Total energy: -6037.57233409690161
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.998657 0.001343
2 Na 1 9.000594 -0.000594
3 Na 1 8.998823 0.001177
4 Na 1 9.000870 -0.000870
5 Na 1 8.997075 0.002925
6 Na 1 9.001212 -0.001212
7 Na 1 8.996389 0.003611
8 Na 1 9.000834 -0.000834
9 Na 1 9.001475 -0.001475
10 Na 1 8.998538 0.001462
11 Na 1 9.002996 -0.002996
12 Na 1 9.000035 -0.000035
13 Na 1 9.001986 -0.001986
14 Na 1 8.996043 0.003957
15 Na 1 9.000692 -0.000692
16 Na 1 8.999985 0.000015
17 Na 1 8.998086 0.001914
18 Na 1 9.001223 -0.001223
19 Na 1 8.999417 0.000583
20 Na 1 8.999675 0.000325
21 Na 1 9.000996 -0.000996
22 Na 1 8.997730 0.002270
23 Na 1 8.997247 0.002753
24 Na 1 9.002398 -0.002398
25 Na 1 8.998966 0.001034
26 Na 1 9.001691 -0.001691
27 Na 1 8.998242 0.001758
28 Na 1 9.000397 -0.000397
29 Na 1 8.998715 0.001285
30 Na 1 8.999504 0.000496
31 Na 1 8.998705 0.001295
32 Na 1 8.999776 0.000224
33 Na 1 8.999130 0.000870
34 Na 1 8.996855 0.003145
35 Na 1 8.998593 0.001407
36 Na 1 8.998576 0.001424
37 Na 1 9.000183 -0.000183
38 Na 1 8.998432 0.001568
39 Na 1 9.002114 -0.002114
40 Na 1 8.998043 0.001957
41 Na 1 8.999553 0.000447
42 Na 1 9.001743 -0.001743
43 Na 1 9.001111 -0.001111
44 Na 1 9.001197 -0.001197
45 Na 1 8.999939 0.000061
46 Na 1 9.000601 -0.000601
47 Na 1 8.998980 0.001020
48 Na 1 9.002324 -0.002324
49 Na 1 8.997764 0.002236
50 Na 1 8.999688 0.000312
51 Na 1 9.002678 -0.002678
52 Na 1 8.999414 0.000586
53 Na 1 9.001324 -0.001324
54 Na 1 8.998759 0.001241
55 Na 1 9.000919 -0.000919
56 Na 1 9.000823 -0.000823
57 Na 1 9.002479 -0.002479
58 Na 1 9.000344 -0.000344
59 Na 1 8.999362 0.000638
60 Na 1 9.000015 -0.000015
61 Na 1 9.001187 -0.001187
62 Na 1 8.999834 0.000166
63 Na 1 9.002084 -0.002084
64 Na 1 8.996914 0.003086
65 Na 1 9.001016 -0.001016
66 Na 1 8.999830 0.000170
67 Na 1 9.000086 -0.000086
68 Na 1 8.999690 0.000310
69 Na 1 8.999068 0.000932
70 Na 1 8.999443 0.000557
71 Na 1 9.003447 -0.003447
72 Na 1 8.998300 0.001700
73 Na 1 9.002218 -0.002218
74 Na 1 9.000311 -0.000311
75 Na 1 9.000136 -0.000136
76 Na 1 9.001783 -0.001783
77 Na 1 8.998047 0.001953
78 Na 1 9.001289 -0.001289
79 Na 1 9.001045 -0.001045
80 Na 1 9.001659 -0.001659
81 Na 1 8.998888 0.001112
82 Na 1 8.997464 0.002536
83 Na 1 8.999823 0.000177
84 Na 1 8.999704 0.000296
85 Na 1 8.998065 0.001935
86 Na 1 8.999505 0.000495
87 Na 1 8.999327 0.000673
88 Na 1 8.999592 0.000408
89 Na 1 8.998406 0.001594
90 Na 1 9.001651 -0.001651
91 Na 1 8.999412 0.000588
92 Na 1 9.001663 -0.001663
93 Na 1 8.999552 0.000448
94 Na 1 9.000669 -0.000669
95 Na 1 9.000593 -0.000593
96 Na 1 8.997783 0.002217
97 Na 1 9.001752 -0.001752
98 Na 1 8.999535 0.000465
99 Na 1 8.997495 0.002505
100 Na 1 9.000824 -0.000824
101 Na 1 8.999317 0.000683
102 Na 1 9.001082 -0.001082
103 Na 1 8.999061 0.000939
104 Na 1 8.999153 0.000847
105 Na 1 9.002836 -0.002836
106 Na 1 8.997010 0.002990
107 Na 1 9.001151 -0.001151
108 Na 1 9.000611 -0.000611
109 Na 1 8.998880 0.001120
110 Na 1 8.998182 0.001818
111 Na 1 9.003189 -0.003189
112 Na 1 9.000149 -0.000149
113 Na 1 8.998408 0.001592
114 Na 1 9.000794 -0.000794
115 Na 1 9.000665 -0.000665
116 Na 1 9.000617 -0.000617
117 Na 1 9.001851 -0.001851
118 Na 1 9.000566 -0.000566
119 Na 1 9.000539 -0.000539
120 Na 1 9.001216 -0.001216
121 Na 1 9.000577 -0.000577
122 Na 1 9.001213 -0.001213
123 Na 1 9.001313 -0.001313
124 Na 1 9.001196 -0.001196
125 Na 1 9.001364 -0.001364
126 Na 1 8.998789 0.001211
127 Na 1 9.002315 -0.002315
128 Na 1 8.998943 0.001057
# Total charge 1152.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.004 -0.004
2 Na 1 9.000 9.003 -0.003
3 Na 1 9.000 9.003 -0.003
4 Na 1 9.000 9.004 -0.004
5 Na 1 9.000 9.004 -0.004
6 Na 1 9.000 9.004 -0.004
7 Na 1 9.000 9.005 -0.005
8 Na 1 9.000 9.003 -0.003
9 Na 1 9.000 9.004 -0.004
10 Na 1 9.000 9.004 -0.004
11 Na 1 9.000 9.002 -0.002
12 Na 1 9.000 9.003 -0.003
13 Na 1 9.000 9.003 -0.003
14 Na 1 9.000 9.004 -0.004
15 Na 1 9.000 9.003 -0.003
16 Na 1 9.000 9.004 -0.004
17 Na 1 9.000 9.004 -0.004
18 Na 1 9.000 9.003 -0.003
19 Na 1 9.000 9.003 -0.003
20 Na 1 9.000 9.004 -0.004
21 Na 1 9.000 9.004 -0.004
22 Na 1 9.000 9.004 -0.004
23 Na 1 9.000 9.005 -0.005
24 Na 1 9.000 9.003 -0.003
25 Na 1 9.000 9.004 -0.004
26 Na 1 9.000 9.003 -0.003
27 Na 1 9.000 9.004 -0.004
28 Na 1 9.000 9.004 -0.004
29 Na 1 9.000 9.003 -0.003
30 Na 1 9.000 9.004 -0.004
31 Na 1 9.000 9.004 -0.004
32 Na 1 9.000 9.003 -0.003
33 Na 1 9.000 9.004 -0.004
34 Na 1 9.000 9.004 -0.004
35 Na 1 9.000 9.004 -0.004
36 Na 1 9.000 9.003 -0.003
37 Na 1 9.000 9.004 -0.004
38 Na 1 9.000 9.004 -0.004
39 Na 1 9.000 9.003 -0.003
40 Na 1 9.000 9.004 -0.004
41 Na 1 9.000 9.003 -0.003
42 Na 1 9.000 9.003 -0.003
43 Na 1 9.000 9.003 -0.003
44 Na 1 9.000 9.003 -0.003
45 Na 1 9.000 9.004 -0.004
46 Na 1 9.000 9.003 -0.003
47 Na 1 9.000 9.003 -0.003
48 Na 1 9.000 9.003 -0.003
49 Na 1 9.000 9.004 -0.004
50 Na 1 9.000 9.003 -0.003
51 Na 1 9.000 9.003 -0.003
52 Na 1 9.000 9.004 -0.004
53 Na 1 9.000 9.003 -0.003
54 Na 1 9.000 9.004 -0.004
55 Na 1 9.000 9.004 -0.004
56 Na 1 9.000 9.003 -0.003
57 Na 1 9.000 9.002 -0.002
58 Na 1 9.000 9.004 -0.004
59 Na 1 9.000 9.003 -0.003
60 Na 1 9.000 9.003 -0.003
61 Na 1 9.000 9.003 -0.003
62 Na 1 9.000 9.003 -0.003
63 Na 1 9.000 9.003 -0.003
64 Na 1 9.000 9.004 -0.004
65 Na 1 9.000 9.004 -0.004
66 Na 1 9.000 9.003 -0.003
67 Na 1 9.000 9.004 -0.004
68 Na 1 9.000 9.004 -0.004
69 Na 1 9.000 9.004 -0.004
70 Na 1 9.000 9.004 -0.004
71 Na 1 9.000 9.004 -0.004
72 Na 1 9.000 9.003 -0.003
73 Na 1 9.000 9.003 -0.003
74 Na 1 9.000 9.004 -0.004
75 Na 1 9.000 9.003 -0.003
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.004 -0.004
78 Na 1 9.000 9.003 -0.003
79 Na 1 9.000 9.003 -0.003
80 Na 1 9.000 9.002 -0.002
81 Na 1 9.000 9.005 -0.005
82 Na 1 9.000 9.004 -0.004
83 Na 1 9.000 9.004 -0.004
84 Na 1 9.000 9.003 -0.003
85 Na 1 9.000 9.004 -0.004
86 Na 1 9.000 9.004 -0.004
87 Na 1 9.000 9.004 -0.004
88 Na 1 9.000 9.004 -0.004
89 Na 1 9.000 9.004 -0.004
90 Na 1 9.000 9.003 -0.003
91 Na 1 9.000 9.003 -0.003
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.004 -0.004
94 Na 1 9.000 9.003 -0.003
95 Na 1 9.000 9.003 -0.003
96 Na 1 9.000 9.004 -0.004
97 Na 1 9.000 9.003 -0.003
98 Na 1 9.000 9.004 -0.004
99 Na 1 9.000 9.004 -0.004
100 Na 1 9.000 9.003 -0.003
101 Na 1 9.000 9.004 -0.004
102 Na 1 9.000 9.003 -0.003
103 Na 1 9.000 9.003 -0.003
104 Na 1 9.000 9.004 -0.004
105 Na 1 9.000 9.003 -0.003
106 Na 1 9.000 9.004 -0.004
107 Na 1 9.000 9.003 -0.003
108 Na 1 9.000 9.003 -0.003
109 Na 1 9.000 9.004 -0.004
110 Na 1 9.000 9.004 -0.004
111 Na 1 9.000 9.003 -0.003
112 Na 1 9.000 9.003 -0.003
113 Na 1 9.000 9.004 -0.004
114 Na 1 9.000 9.004 -0.004
115 Na 1 9.000 9.003 -0.003
116 Na 1 9.000 9.004 -0.004
117 Na 1 9.000 9.003 -0.003
118 Na 1 9.000 9.004 -0.004
119 Na 1 9.000 9.003 -0.003
120 Na 1 9.000 9.003 -0.003
121 Na 1 9.000 9.003 -0.003
122 Na 1 9.000 9.003 -0.003
123 Na 1 9.000 9.003 -0.003
124 Na 1 9.000 9.003 -0.003
125 Na 1 9.000 9.003 -0.003
126 Na 1 9.000 9.003 -0.003
127 Na 1 9.000 9.003 -0.003
128 Na 1 9.000 9.004 -0.004
Total Charge -0.447
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9332922643 0.0667077357
Core density on regular grids: 1151.9948783009 -0.0051216991
Total charge density on r-space grids: 0.0615860366
Total charge density g-space grids: 0.0615860366
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.572336575625741
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na -0.00057058 -0.00202812 -0.00407227
2 1 Na 0.00329810 -0.00414658 -0.00397387
3 1 Na -0.00351386 -0.00274785 -0.00176957
4 1 Na -0.00211274 -0.00048155 0.00212112
5 1 Na -0.00124543 -0.00277703 0.00390376
6 1 Na 0.00252713 -0.00276772 -0.00025483
7 1 Na 0.00502889 -0.00319478 0.00182432
8 1 Na 0.00019990 -0.00125562 -0.00317519
9 1 Na -0.00111052 0.00153135 -0.00170204
10 1 Na -0.00457099 -0.00240409 -0.00343056
11 1 Na -0.00356586 -0.00098235 -0.00287412
12 1 Na 0.00246227 -0.00410833 0.00037113
13 1 Na 0.00525408 0.00366349 -0.00111853
14 1 Na -0.00284813 -0.00491608 0.00142552
15 1 Na -0.00484609 -0.00152002 0.00481105
16 1 Na -0.00199147 0.00279987 0.00321263
17 1 Na -0.00461157 -0.00046502 0.00121572
18 1 Na -0.00434042 0.00325364 0.00351793
19 1 Na 0.00329617 0.00495587 -0.00502244
20 1 Na -0.00301037 0.00151826 0.00308499
21 1 Na 0.00324657 0.00522349 -0.00238941
22 1 Na -0.00156507 0.00481295 -0.00433369
23 1 Na 0.00006645 0.00459236 -0.00383342
24 1 Na 0.00492815 -0.00588590 0.00431860
25 1 Na -0.00132748 0.00188698 -0.00275003
26 1 Na -0.00017434 0.00096950 0.00029586
27 1 Na 0.00311346 -0.00003688 0.00311880
28 1 Na 0.00373512 0.00469439 0.00497597
29 1 Na 0.00109524 0.00548010 0.00289330
30 1 Na -0.00107167 0.00473128 -0.00453542
31 1 Na -0.00458550 0.00011768 0.00139220
32 1 Na -0.00281697 0.00257374 0.00089878
33 1 Na -0.00212762 0.00082723 0.00079315
34 1 Na 0.00364545 -0.00213540 -0.00267854
35 1 Na -0.00150170 0.00238515 -0.00270298
36 1 Na -0.00102478 -0.00137031 0.00411913
37 1 Na 0.00104723 0.00193444 -0.00359664
38 1 Na -0.00386190 -0.00145570 0.00271800
39 1 Na 0.00527900 -0.00465067 0.00531041
40 1 Na -0.00013162 0.00541121 0.00419235
41 1 Na 0.00431261 0.00432153 0.00081138
42 1 Na -0.00360710 -0.00154435 -0.00345685
43 1 Na -0.00328910 -0.00400247 -0.00381084
44 1 Na 0.00418326 -0.00337930 0.00566380
45 1 Na 0.00073083 0.00035001 0.00522264
46 1 Na -0.00473783 -0.00372644 -0.00217858
47 1 Na 0.00284568 0.00384373 0.00187022
48 1 Na 0.00324011 -0.00027688 0.00457980
49 1 Na 0.00011231 -0.00492479 -0.00383803
50 1 Na 0.00274124 -0.00384853 0.00374306
51 1 Na 0.00313198 0.00536320 0.00559885
52 1 Na 0.00076155 -0.00164717 0.00077801
53 1 Na 0.00294006 -0.00259162 0.00150387
54 1 Na 0.00495987 0.00461778 0.00399133
55 1 Na 0.00018620 -0.00455181 0.00050605
56 1 Na -0.00250701 -0.00234488 0.00541489
57 1 Na 0.00070819 0.00553342 -0.00331370
58 1 Na -0.00134923 -0.00393999 0.00023667
59 1 Na 0.00458788 0.00511373 0.00023371
60 1 Na 0.00376430 -0.00441648 -0.00434062
61 1 Na -0.00331034 0.00205376 0.00122447
62 1 Na 0.00319159 -0.00190098 0.00416225
63 1 Na -0.00519139 0.00401230 -0.00465577
64 1 Na 0.00143365 -0.00255705 0.00180750
65 1 Na -0.00211210 0.00155998 -0.00025772
66 1 Na 0.00428058 -0.00253635 0.00039844
67 1 Na -0.00261247 0.00229289 0.00057611
68 1 Na 0.00022868 0.00203535 -0.00056741
69 1 Na 0.00327310 0.00433107 0.00427290
70 1 Na 0.00126743 0.00360702 0.00275971
71 1 Na 0.00224725 0.00177407 -0.00298195
72 1 Na 0.00539240 -0.00237132 -0.00396521
73 1 Na 0.00247477 0.00068463 0.00264056
74 1 Na -0.00325848 -0.00023770 -0.00233003
75 1 Na -0.00248393 -0.00335823 -0.00365851
76 1 Na -0.00292501 0.00096985 -0.00390751
77 1 Na -0.00181873 -0.00019779 -0.00164820
78 1 Na -0.00371859 0.00436684 -0.00035501
79 1 Na 0.00354828 -0.00461471 -0.00154277
80 1 Na 0.00409520 -0.00220535 -0.00383035
81 1 Na -0.00334861 0.00187954 -0.00153298
82 1 Na 0.00138842 0.00315849 -0.00185377
83 1 Na -0.00580787 0.00103098 0.00552406
84 1 Na -0.00346251 0.00036148 0.00177677
85 1 Na -0.00170127 -0.00409878 -0.00363712
86 1 Na -0.00447903 0.00299733 0.00127906
87 1 Na 0.00581684 -0.00081591 0.00567544
88 1 Na 0.00166884 -0.00294768 0.00242478
89 1 Na -0.00102898 0.00059035 -0.00132083
90 1 Na -0.00514408 0.00271624 -0.00457719
91 1 Na -0.00307901 0.00462742 -0.00143280
92 1 Na 0.00293787 0.00428250 0.00473822
93 1 Na -0.00423789 0.00473355 0.00175424
94 1 Na -0.00459444 0.00225370 -0.00226042
95 1 Na -0.00165770 0.00385534 0.00026716
96 1 Na 0.00378635 0.00398111 -0.00567687
97 1 Na 0.00199530 0.00319758 0.00005431
98 1 Na 0.00332681 0.00212320 -0.00218505
99 1 Na 0.00554519 0.00312333 0.00550327
100 1 Na 0.00462018 -0.00231217 0.00445973
101 1 Na -0.00142542 -0.00215646 -0.00380891
102 1 Na 0.00104944 -0.00279969 -0.00424906
103 1 Na 0.00391181 -0.00134677 -0.00441542
104 1 Na 0.00384595 -0.00439757 0.00505816
105 1 Na 0.00511936 0.00176287 0.00532806
106 1 Na 0.00044457 0.00294453 -0.00029880
107 1 Na 0.00135231 0.00193600 0.00000876
108 1 Na 0.00007858 0.00126740 -0.00500875
109 1 Na 0.00594174 0.00517803 0.00243929
110 1 Na 0.00054830 -0.00369262 0.00076041
111 1 Na 0.00111549 -0.00064632 -0.00364211
112 1 Na -0.00013022 0.00021425 0.00171665
113 1 Na 0.00463286 -0.00300888 -0.00517043
114 1 Na 0.00361017 -0.00549134 0.00147259
115 1 Na 0.00230986 0.00118062 0.00233956
116 1 Na 0.00203592 0.00520169 -0.00037458
117 1 Na 0.00503532 -0.00156315 -0.00430073
118 1 Na 0.00238419 0.00172028 0.00390710
119 1 Na 0.00504973 0.00248983 0.00053455
120 1 Na -0.00033650 -0.00245589 0.00327197
121 1 Na 0.00338580 -0.00405191 0.00314404
122 1 Na 0.00529284 -0.00244627 0.00359228
123 1 Na 0.00462764 -0.00230602 -0.00476203
124 1 Na 0.00307810 -0.00187389 -0.00276897
125 1 Na -0.00244775 0.00391127 -0.00316979
126 1 Na 0.00058002 -0.00388647 0.00059716
127 1 Na -0.00187878 -0.00035236 -0.00125316
128 1 Na 0.00340607 -0.00526551 0.00396316
SUM OF ATOMIC FORCES 0.07257602 0.02449324 0.01754933 0.07858229
Centre of mass motion (COM): x = 0.0000052496
y = 0.0000046348
z = 0.0000040660
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 10
TIME [fs] = 5.000000
CONSERVED QUANTITY [hartree] = -0.603736154896E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 248.82 267.98
ENERGY DRIFT PER ATOM [K] = 0.248948711535E+00 -0.113884117174E+01
POTENTIAL ENERGY[hartree] = -0.603757233658E+04 -0.603756148301E+04
KINETIC ENERGY [hartree] = 0.200319399216E+00 0.197564678884E+00
TEMPERATURE [K] = 332.051 327.485
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4224
Total number of matrix elements: 342144
Average number of particle pairs: 66
Maximum number of particle pairs: 84
Average number of matrix element: 5346
Maximum number of matrix elements: 6804
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4032
Percentage non-zero blocks: 48.84
Average number of blocks per CPU: 63
Maximum number of blocks per CPU: 76
Average number of matrix elements per CPU: 5113
Maximum number of matrix elements per CPU: 6166
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9342109093 0.0657890907
Core density on regular grids: 1151.9948807672 -0.0051192328
Total charge density on r-space grids: 0.0606698579
Total charge density g-space grids: 0.0606698579
1 Broy./Diag. 0.10E+00 4.7 0.00642010 -6037.5717782845 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9342108676 0.0657891324
Core density on regular grids: 1151.9948807672 -0.0051192328
Total charge density on r-space grids: 0.0606698996
Total charge density g-space grids: 0.0606698996
2 Broy./Diag. 0.10E+00 6.9 0.00004706 -6037.5566028056 1.52E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9342105007 0.0657894993
Core density on regular grids: 1151.9948807672 -0.0051192328
Total charge density on r-space grids: 0.0606702664
Total charge density g-space grids: 0.0606702664
3 Broy./Diag. 0.10E+00 7.8 0.00039672 -6037.5680062085 -1.14E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9342104912 0.0657895088
Core density on regular grids: 1151.9948807672 -0.0051192328
Total charge density on r-space grids: 0.0606702759
Total charge density g-space grids: 0.0606702759
4 Broy./Diag. 0.10E+00 8.2 0.00007131 -6037.5727388954 -4.73E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9342104860 0.0657895140
Core density on regular grids: 1151.9948807672 -0.0051192328
Total charge density on r-space grids: 0.0606702812
Total charge density g-space grids: 0.0606702812
5 Broy./Diag. 0.10E+00 8.7 0.00019390 -6037.5737067043 -9.68E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9342105194 0.0657894806
Core density on regular grids: 1151.9948807672 -0.0051192328
Total charge density on r-space grids: 0.0606702478
Total charge density g-space grids: 0.0606702478
6 Broy./Diag. 0.10E+00 9.6 0.00006197 -6037.5736599461 4.68E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9342105740 0.0657894260
Core density on regular grids: 1151.9948807672 -0.0051192328
Total charge density on r-space grids: 0.0606701932
Total charge density g-space grids: 0.0606701932
7 Broy./Diag. 0.10E+00 10.5 0.00010910 -6037.5727251724 9.35E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9342105675 0.0657894325
Core density on regular grids: 1151.9948807672 -0.0051192328
Total charge density on r-space grids: 0.0606701997
Total charge density g-space grids: 0.0606701997
8 Broy./Diag. 0.10E+00 11.6 0.00001048 -6037.5728210338 -9.59E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9342105360 0.0657894640
Core density on regular grids: 1151.9948807672 -0.0051192328
Total charge density on r-space grids: 0.0606702312
Total charge density g-space grids: 0.0606702312
9 Broy./Diag. 0.10E+00 12.8 0.00004335 -6037.5734213350 -6.00E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9342105365 0.0657894635
Core density on regular grids: 1151.9948807672 -0.0051192328
Total charge density on r-space grids: 0.0606702306
Total charge density g-space grids: 0.0606702306
10 Broy./Diag. 0.10E+00 14.2 0.00000209 -6037.5735889755 -1.68E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9342105430 0.0657894570
Core density on regular grids: 1151.9948807672 -0.0051192328
Total charge density on r-space grids: 0.0606702242
Total charge density g-space grids: 0.0606702242
11 Broy./Diag. 0.10E+00 14.4 0.00001387 -6037.5734616608 1.27E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9342105434 0.0657894566
Core density on regular grids: 1151.9948807672 -0.0051192328
Total charge density on r-space grids: 0.0606702238
Total charge density g-space grids: 0.0606702238
12 Broy./Diag. 0.10E+00 14.3 0.00000185 -6037.5733993491 6.23E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9342105440 0.0657894560
Core density on regular grids: 1151.9948807672 -0.0051192328
Total charge density on r-space grids: 0.0606702232
Total charge density g-space grids: 0.0606702232
13 Broy./Diag. 0.10E+00 14.3 0.00000486 -6037.5733772842 2.21E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9342105433 0.0657894567
Core density on regular grids: 1151.9948807672 -0.0051192328
Total charge density on r-space grids: 0.0606702238
Total charge density g-space grids: 0.0606702238
14 Broy./Diag. 0.10E+00 14.3 0.00000308 -6037.5733772842 2.36E-11
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9342105427 0.0657894573
Core density on regular grids: 1151.9948807672 -0.0051192328
Total charge density on r-space grids: 0.0606702244
Total charge density g-space grids: 0.0606702244
15 Broy./Diag. 0.10E+00 14.3 0.00000249 -6037.5733873554 -1.01E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9342105425 0.0657894575
Core density on regular grids: 1151.9948807672 -0.0051192328
Total charge density on r-space grids: 0.0606702247
Total charge density g-space grids: 0.0606702247
16 Broy./Diag. 0.10E+00 14.3 0.00000109 -6037.5733942442 -6.89E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9342105421 0.0657894579
Core density on regular grids: 1151.9948807672 -0.0051192328
Total charge density on r-space grids: 0.0606702250
Total charge density g-space grids: 0.0606702250
17 Broy./Diag. 0.10E+00 14.2 0.00000154 -6037.5734016877 -7.44E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9342105422 0.0657894578
Core density on regular grids: 1151.9948807672 -0.0051192328
Total charge density on r-space grids: 0.0606702250
Total charge density g-space grids: 0.0606702250
18 Broy./Diag. 0.10E+00 14.5 0.00000014 -6037.5734015353 1.52E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9342105425 0.0657894575
Core density on regular grids: 1151.9948807672 -0.0051192328
Total charge density on r-space grids: 0.0606702246
Total charge density g-space grids: 0.0606702246
19 Broy./Diag. 0.10E+00 14.3 0.00000061 -6037.5733939403 7.60E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9342105425 0.0657894575
Core density on regular grids: 1151.9948807672 -0.0051192328
Total charge density on r-space grids: 0.0606702246
Total charge density g-space grids: 0.0606702246
20 Broy./Diag. 0.10E+00 14.2 0.00000003 -6037.5733911605 2.78E-06
*** SCF run converged in 20 steps ***
Electronic density on regular grids: -1151.9342105425 0.0657894575
Core density on regular grids: 1151.9948807672 -0.0051192328
Total charge density on r-space grids: 0.0606702246
Total charge density g-space grids: 0.0606702246
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.71132654651046
Hartree energy: 3418.79951932250287
Exchange-correlation energy: -901.43309454326175
Electronic entropic energy: -0.02039759972725
Fermi energy: 0.04227611979799
Total energy: -6037.57339116052299
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.998549 0.001451
2 Na 1 9.000645 -0.000645
3 Na 1 8.998727 0.001273
4 Na 1 9.001050 -0.001050
5 Na 1 8.996828 0.003172
6 Na 1 9.001305 -0.001305
7 Na 1 8.996051 0.003949
8 Na 1 9.000940 -0.000940
9 Na 1 9.001663 -0.001663
10 Na 1 8.998411 0.001589
11 Na 1 9.003285 -0.003285
12 Na 1 9.000021 -0.000021
13 Na 1 9.002196 -0.002196
14 Na 1 8.995585 0.004415
15 Na 1 9.000788 -0.000788
16 Na 1 9.000043 -0.000043
17 Na 1 8.997883 0.002117
18 Na 1 9.001324 -0.001324
19 Na 1 8.999300 0.000700
20 Na 1 8.999658 0.000342
21 Na 1 9.001203 -0.001203
22 Na 1 8.997425 0.002575
23 Na 1 8.996998 0.003002
24 Na 1 9.002707 -0.002707
25 Na 1 8.998911 0.001089
26 Na 1 9.001878 -0.001878
27 Na 1 8.998070 0.001930
28 Na 1 9.000396 -0.000396
29 Na 1 8.998563 0.001437
30 Na 1 8.999437 0.000563
31 Na 1 8.998596 0.001404
32 Na 1 8.999767 0.000233
33 Na 1 8.999108 0.000892
34 Na 1 8.996466 0.003534
35 Na 1 8.998511 0.001489
36 Na 1 8.998371 0.001629
37 Na 1 9.000225 -0.000225
38 Na 1 8.998258 0.001742
39 Na 1 9.002297 -0.002297
40 Na 1 8.997853 0.002147
41 Na 1 8.999431 0.000569
42 Na 1 9.001912 -0.001912
43 Na 1 9.001236 -0.001236
44 Na 1 9.001268 -0.001268
45 Na 1 8.999940 0.000060
46 Na 1 9.000614 -0.000614
47 Na 1 8.998879 0.001121
48 Na 1 9.002522 -0.002522
49 Na 1 8.997496 0.002504
50 Na 1 8.999586 0.000414
51 Na 1 9.002910 -0.002910
52 Na 1 8.999366 0.000634
53 Na 1 9.001527 -0.001527
54 Na 1 8.998579 0.001421
55 Na 1 9.001069 -0.001069
56 Na 1 9.000895 -0.000895
57 Na 1 9.002760 -0.002760
58 Na 1 9.000418 -0.000418
59 Na 1 8.999315 0.000685
60 Na 1 9.000008 -0.000008
61 Na 1 9.001283 -0.001283
62 Na 1 8.999751 0.000249
63 Na 1 9.002210 -0.002210
64 Na 1 8.996603 0.003397
65 Na 1 9.001185 -0.001185
66 Na 1 8.999792 0.000208
67 Na 1 9.000117 -0.000117
68 Na 1 8.999691 0.000309
69 Na 1 8.998952 0.001048
70 Na 1 8.999454 0.000546
71 Na 1 9.003868 -0.003868
72 Na 1 8.998090 0.001910
73 Na 1 9.002504 -0.002504
74 Na 1 9.000322 -0.000322
75 Na 1 9.000104 -0.000104
76 Na 1 9.001984 -0.001984
77 Na 1 8.997919 0.002081
78 Na 1 9.001431 -0.001431
79 Na 1 9.001126 -0.001126
80 Na 1 9.001791 -0.001791
81 Na 1 8.998881 0.001119
82 Na 1 8.997210 0.002790
83 Na 1 8.999791 0.000209
84 Na 1 8.999702 0.000298
85 Na 1 8.997827 0.002173
86 Na 1 8.999453 0.000547
87 Na 1 8.999266 0.000734
88 Na 1 8.999568 0.000432
89 Na 1 8.998294 0.001706
90 Na 1 9.001788 -0.001788
91 Na 1 8.999338 0.000662
92 Na 1 9.001823 -0.001823
93 Na 1 8.999546 0.000454
94 Na 1 9.000716 -0.000716
95 Na 1 9.000652 -0.000652
96 Na 1 8.997543 0.002457
97 Na 1 9.001980 -0.001980
98 Na 1 8.999451 0.000549
99 Na 1 8.997276 0.002724
100 Na 1 9.000832 -0.000832
101 Na 1 8.999242 0.000758
102 Na 1 9.001173 -0.001173
103 Na 1 8.998941 0.001059
104 Na 1 8.999049 0.000951
105 Na 1 9.003155 -0.003155
106 Na 1 8.996575 0.003425
107 Na 1 9.001343 -0.001343
108 Na 1 9.000578 -0.000578
109 Na 1 8.998733 0.001267
110 Na 1 8.997990 0.002010
111 Na 1 9.003491 -0.003491
112 Na 1 9.000142 -0.000142
113 Na 1 8.998278 0.001722
114 Na 1 9.000886 -0.000886
115 Na 1 9.000872 -0.000872
116 Na 1 9.000721 -0.000721
117 Na 1 9.001957 -0.001957
118 Na 1 9.000612 -0.000612
119 Na 1 9.000608 -0.000608
120 Na 1 9.001327 -0.001327
121 Na 1 9.000614 -0.000614
122 Na 1 9.001331 -0.001331
123 Na 1 9.001398 -0.001398
124 Na 1 9.001345 -0.001345
125 Na 1 9.001444 -0.001444
126 Na 1 8.998678 0.001322
127 Na 1 9.002560 -0.002560
128 Na 1 8.998822 0.001178
# Total charge 1152.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.004 -0.004
2 Na 1 9.000 9.003 -0.003
3 Na 1 9.000 9.003 -0.003
4 Na 1 9.000 9.004 -0.004
5 Na 1 9.000 9.004 -0.004
6 Na 1 9.000 9.004 -0.004
7 Na 1 9.000 9.005 -0.005
8 Na 1 9.000 9.003 -0.003
9 Na 1 9.000 9.004 -0.004
10 Na 1 9.000 9.004 -0.004
11 Na 1 9.000 9.002 -0.002
12 Na 1 9.000 9.003 -0.003
13 Na 1 9.000 9.003 -0.003
14 Na 1 9.000 9.004 -0.004
15 Na 1 9.000 9.003 -0.003
16 Na 1 9.000 9.004 -0.004
17 Na 1 9.000 9.004 -0.004
18 Na 1 9.000 9.003 -0.003
19 Na 1 9.000 9.003 -0.003
20 Na 1 9.000 9.004 -0.004
21 Na 1 9.000 9.004 -0.004
22 Na 1 9.000 9.004 -0.004
23 Na 1 9.000 9.005 -0.005
24 Na 1 9.000 9.003 -0.003
25 Na 1 9.000 9.004 -0.004
26 Na 1 9.000 9.003 -0.003
27 Na 1 9.000 9.004 -0.004
28 Na 1 9.000 9.004 -0.004
29 Na 1 9.000 9.004 -0.004
30 Na 1 9.000 9.004 -0.004
31 Na 1 9.000 9.004 -0.004
32 Na 1 9.000 9.003 -0.003
33 Na 1 9.000 9.004 -0.004
34 Na 1 9.000 9.005 -0.005
35 Na 1 9.000 9.004 -0.004
36 Na 1 9.000 9.003 -0.003
37 Na 1 9.000 9.004 -0.004
38 Na 1 9.000 9.004 -0.004
39 Na 1 9.000 9.003 -0.003
40 Na 1 9.000 9.004 -0.004
41 Na 1 9.000 9.003 -0.003
42 Na 1 9.000 9.003 -0.003
43 Na 1 9.000 9.003 -0.003
44 Na 1 9.000 9.003 -0.003
45 Na 1 9.000 9.004 -0.004
46 Na 1 9.000 9.003 -0.003
47 Na 1 9.000 9.003 -0.003
48 Na 1 9.000 9.002 -0.002
49 Na 1 9.000 9.004 -0.004
50 Na 1 9.000 9.003 -0.003
51 Na 1 9.000 9.003 -0.003
52 Na 1 9.000 9.004 -0.004
53 Na 1 9.000 9.003 -0.003
54 Na 1 9.000 9.004 -0.004
55 Na 1 9.000 9.004 -0.004
56 Na 1 9.000 9.003 -0.003
57 Na 1 9.000 9.002 -0.002
58 Na 1 9.000 9.004 -0.004
59 Na 1 9.000 9.003 -0.003
60 Na 1 9.000 9.003 -0.003
61 Na 1 9.000 9.003 -0.003
62 Na 1 9.000 9.003 -0.003
63 Na 1 9.000 9.003 -0.003
64 Na 1 9.000 9.004 -0.004
65 Na 1 9.000 9.004 -0.004
66 Na 1 9.000 9.003 -0.003
67 Na 1 9.000 9.004 -0.004
68 Na 1 9.000 9.004 -0.004
69 Na 1 9.000 9.004 -0.004
70 Na 1 9.000 9.004 -0.004
71 Na 1 9.000 9.004 -0.004
72 Na 1 9.000 9.003 -0.003
73 Na 1 9.000 9.003 -0.003
74 Na 1 9.000 9.004 -0.004
75 Na 1 9.000 9.003 -0.003
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.004 -0.004
78 Na 1 9.000 9.003 -0.003
79 Na 1 9.000 9.003 -0.003
80 Na 1 9.000 9.002 -0.002
81 Na 1 9.000 9.005 -0.005
82 Na 1 9.000 9.004 -0.004
83 Na 1 9.000 9.004 -0.004
84 Na 1 9.000 9.003 -0.003
85 Na 1 9.000 9.004 -0.004
86 Na 1 9.000 9.004 -0.004
87 Na 1 9.000 9.004 -0.004
88 Na 1 9.000 9.004 -0.004
89 Na 1 9.000 9.004 -0.004
90 Na 1 9.000 9.003 -0.003
91 Na 1 9.000 9.003 -0.003
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.004 -0.004
94 Na 1 9.000 9.003 -0.003
95 Na 1 9.000 9.003 -0.003
96 Na 1 9.000 9.004 -0.004
97 Na 1 9.000 9.003 -0.003
98 Na 1 9.000 9.004 -0.004
99 Na 1 9.000 9.004 -0.004
100 Na 1 9.000 9.003 -0.003
101 Na 1 9.000 9.004 -0.004
102 Na 1 9.000 9.003 -0.003
103 Na 1 9.000 9.003 -0.003
104 Na 1 9.000 9.004 -0.004
105 Na 1 9.000 9.003 -0.003
106 Na 1 9.000 9.004 -0.004
107 Na 1 9.000 9.003 -0.003
108 Na 1 9.000 9.003 -0.003
109 Na 1 9.000 9.004 -0.004
110 Na 1 9.000 9.004 -0.004
111 Na 1 9.000 9.003 -0.003
112 Na 1 9.000 9.003 -0.003
113 Na 1 9.000 9.004 -0.004
114 Na 1 9.000 9.004 -0.004
115 Na 1 9.000 9.003 -0.003
116 Na 1 9.000 9.004 -0.004
117 Na 1 9.000 9.003 -0.003
118 Na 1 9.000 9.004 -0.004
119 Na 1 9.000 9.003 -0.003
120 Na 1 9.000 9.003 -0.003
121 Na 1 9.000 9.003 -0.003
122 Na 1 9.000 9.003 -0.003
123 Na 1 9.000 9.003 -0.003
124 Na 1 9.000 9.003 -0.003
125 Na 1 9.000 9.003 -0.003
126 Na 1 9.000 9.003 -0.003
127 Na 1 9.000 9.003 -0.003
128 Na 1 9.000 9.004 -0.004
Total Charge -0.448
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9342105424 0.0657894576
Core density on regular grids: 1151.9948807672 -0.0051192328
Total charge density on r-space grids: 0.0606702248
Total charge density g-space grids: 0.0606702248
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.573394135411036
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na -0.00116481 -0.00166781 -0.00392394
2 1 Na 0.00304980 -0.00395257 -0.00376977
3 1 Na -0.00327326 -0.00244245 -0.00135571
4 1 Na -0.00279952 0.00002526 0.00185579
5 1 Na -0.00186997 -0.00249916 0.00377951
6 1 Na 0.00223776 -0.00248320 -0.00078040
7 1 Na 0.00490179 -0.00292052 0.00144970
8 1 Na 0.00075121 -0.00082714 -0.00291916
9 1 Na -0.00068871 0.00116036 -0.00133401
10 1 Na -0.00447637 -0.00314992 -0.00319103
11 1 Na -0.00335914 -0.00159827 -0.00259315
12 1 Na 0.00214674 -0.00391497 -0.00013679
13 1 Na 0.00514416 0.00343701 -0.00060695
14 1 Na -0.00253327 -0.00477410 0.00100707
15 1 Na -0.00473696 -0.00215806 0.00473080
16 1 Na -0.00267477 0.00255312 0.00305217
17 1 Na -0.00450466 0.00007268 0.00076562
18 1 Na -0.00415329 0.00304261 0.00327835
19 1 Na 0.00304124 0.00484561 -0.00485870
20 1 Na -0.00273106 0.00113349 0.00283992
21 1 Na 0.00298553 0.00523745 -0.00314233
22 1 Na -0.00111275 0.00470275 -0.00412382
23 1 Na -0.00049777 0.00447311 -0.00359705
24 1 Na -0.00464454 -0.00565789 0.00412276
25 1 Na -0.00090925 0.00155782 -0.00246840
26 1 Na -0.00068825 0.00059793 -0.00018181
27 1 Na 0.00285901 0.00055323 0.00288126
28 1 Na 0.00351432 0.00458895 0.00484465
29 1 Na 0.00176782 0.00549204 0.00263634
30 1 Na -0.00057472 0.00463435 -0.00435453
31 1 Na -0.00447256 -0.00039278 0.00099787
32 1 Na -0.00253137 0.00231834 0.00048185
33 1 Na -0.00281088 0.00037579 0.00033538
34 1 Na 0.00343831 -0.00175847 -0.00235510
35 1 Na -0.00212179 0.00208767 -0.00243552
36 1 Na -0.00053870 -0.00092936 0.00397701
37 1 Na 0.00168546 0.00156742 -0.00338494
38 1 Na -0.00368785 -0.00209399 0.00246252
39 1 Na 0.00515128 -0.00447976 0.00521564
40 1 Na 0.00046773 0.00535380 0.00405144
41 1 Na 0.00416775 0.00417139 0.00144598
42 1 Na -0.00336101 -0.00109664 -0.00320984
43 1 Na -0.00300906 -0.00379274 -0.00357430
44 1 Na 0.00401051 -0.00311151 0.00558307
45 1 Na 0.00137769 0.00096189 0.00525406
46 1 Na -0.00455698 -0.00347351 -0.00177387
47 1 Na 0.00258774 0.00370310 0.00259096
48 1 Na 0.00301087 -0.00084401 0.00450248
49 1 Na 0.00071095 -0.00479809 -0.00362566
50 1 Na 0.00245496 -0.00359615 0.00351665
51 1 Na 0.00287449 0.00526091 0.00550495
52 1 Na 0.00032740 -0.00125259 0.00034232
53 1 Na 0.00274460 -0.00331369 0.00113081
54 1 Na 0.00483036 0.00448899 0.00381258
55 1 Na 0.00077633 -0.00446581 0.00114430
56 1 Na -0.00213780 -0.00195285 -0.00548291
57 1 Na 0.00020296 0.00550777 -0.00304949
58 1 Na -0.00197569 -0.00378563 -0.00029680
59 1 Na 0.00446195 0.00505248 -0.00031846
60 1 Na 0.00356121 -0.00418249 -0.00413550
61 1 Na -0.00306408 0.00173041 0.00079719
62 1 Na 0.00293725 -0.00146308 0.00399626
63 1 Na -0.00503044 0.00383389 -0.00442511
64 1 Na 0.00104201 -0.00221354 0.00147489
65 1 Na -0.00176617 0.00118061 0.00023815
66 1 Na 0.00415311 -0.00221237 -0.00011798
67 1 Na -0.00229270 0.00195337 0.00010492
68 1 Na -0.00025145 0.00173976 -0.00110070
69 1 Na 0.00304578 0.00415271 0.00410868
70 1 Na 0.00086528 0.00348987 0.00357550
71 1 Na 0.00198021 0.00141306 -0.00375333
72 1 Na 0.00530819 -0.00200403 -0.00370565
73 1 Na 0.00220742 0.00126693 0.00236479
74 1 Na -0.00300593 -0.00077142 -0.00200706
75 1 Na -0.00213291 -0.00307720 -0.00341605
76 1 Na -0.00262524 0.00160506 -0.00372181
77 1 Na -0.00147303 0.00033229 -0.00227649
78 1 Na -0.00347297 0.00422390 0.00021674
79 1 Na 0.00332899 -0.00445510 -0.00107059
80 1 Na 0.00396405 -0.00292627 -0.00358850
81 1 Na -0.00314051 0.00153646 -0.00217544
82 1 Na 0.00204771 0.00299301 -0.00148400
83 1 Na -0.00579527 0.00172010 0.00548046
84 1 Na -0.00322604 -0.00012191 0.00141735
85 1 Na -0.00126105 -0.00387276 -0.00337573
86 1 Na -0.00429843 0.00274015 0.00085729
87 1 Na 0.00582660 -0.00143189 0.00568569
88 1 Na 0.00130180 -0.00264640 0.00214234
89 1 Na -0.00160081 0.00015197 -0.00093756
90 1 Na -0.00498528 0.00245190 -0.00439771
91 1 Na -0.00277301 0.00449902 -0.00097225
92 1 Na 0.00268500 0.00414467 0.00459867
93 1 Na -0.00404575 0.00466271 0.00245757
94 1 Na -0.00441649 0.00193689 -0.00186751
95 1 Na -0.00124341 0.00372309 -0.00021233
96 1 Na 0.00359787 0.00381638 -0.00556047
97 1 Na 0.00167924 0.00296584 0.00059002
98 1 Na 0.00312319 0.00176853 -0.00182330
99 1 Na 0.00547906 0.00285614 0.00540530
100 1 Na 0.00449109 -0.00194462 0.00431154
101 1 Na -0.00095810 -0.00179446 -0.00357573
102 1 Na 0.00062697 -0.00248878 -0.00405795
103 1 Na 0.00373061 -0.00088930 -0.00421442
104 1 Na 0.00369563 -0.00421889 0.00495366
105 1 Na 0.00398982 0.00131371 0.00506296
106 1 Na 0.00105281 0.00275455 -0.00084887
107 1 Na 0.00098915 0.00263178 -0.00051702
108 1 Na 0.00069804 0.00083181 -0.00493461
109 1 Na 0.00591409 0.00506590 0.00211331
110 1 Na 0.00009773 -0.00349362 0.00030945
111 1 Na 0.00070129 -0.00013746 -0.00342022
112 1 Na -0.00061134 -0.00026064 0.00142071
113 1 Na -0.00470157 -0.00269789 -0.00504246
114 1 Na 0.00341171 -0.00538712 0.00102948
115 1 Na 0.00315225 0.00077430 0.00316227
116 1 Na 0.00169842 0.00517153 0.00018932
117 1 Na 0.00493072 -0.00109817 -0.00408260
118 1 Na 0.00209797 0.00135357 0.00374278
119 1 Na 0.00501828 0.00219447 0.00118351
120 1 Na -0.00085913 -0.00211435 0.00308501
121 1 Na 0.00317044 -0.00381484 0.00287633
122 1 Na 0.00521892 -0.00206010 0.00335869
123 1 Na 0.00449615 -0.00191583 -0.00458480
124 1 Na 0.00289343 -0.00250908 -0.00248391
125 1 Na -0.00207512 0.00373346 -0.00287416
126 1 Na 0.00012745 -0.00368143 0.00012972
127 1 Na -0.00149642 0.00017381 -0.00080632
128 1 Na 0.00320314 -0.00510983 0.00378774
SUM OF ATOMIC FORCES 0.05002142 0.02366643 0.00540946 0.05560130
Centre of mass motion (COM): x = 0.0000054657
y = 0.0000047108
z = 0.0000040958
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 11
TIME [fs] = 5.500000
CONSERVED QUANTITY [hartree] = -0.603736148426E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 248.92 266.24
ENERGY DRIFT PER ATOM [K] = 0.408568855273E+00 -0.998167532916E+00
POTENTIAL ENERGY[hartree] = -0.603757339414E+04 -0.603756256584E+04
KINETIC ENERGY [hartree] = 0.200037758893E+00 0.197789504340E+00
TEMPERATURE [K] = 331.585 327.858
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4224
Total number of matrix elements: 342144
Average number of particle pairs: 66
Maximum number of particle pairs: 84
Average number of matrix element: 5346
Maximum number of matrix elements: 6804
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4032
Percentage non-zero blocks: 48.84
Average number of blocks per CPU: 63
Maximum number of blocks per CPU: 76
Average number of matrix elements per CPU: 5113
Maximum number of matrix elements per CPU: 6166
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9349501902 0.0650498098
Core density on regular grids: 1151.9948795846 -0.0051204154
Total charge density on r-space grids: 0.0599293944
Total charge density g-space grids: 0.0599293944
1 Broy./Diag. 0.10E+00 4.7 0.00629721 -6037.5724426161 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9349501346 0.0650498654
Core density on regular grids: 1151.9948795846 -0.0051204154
Total charge density on r-space grids: 0.0599294499
Total charge density g-space grids: 0.0599294499
2 Broy./Diag. 0.10E+00 6.9 0.00004987 -6037.5587982558 1.36E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9349496482 0.0650503518
Core density on regular grids: 1151.9948795846 -0.0051204154
Total charge density on r-space grids: 0.0599299364
Total charge density g-space grids: 0.0599299364
3 Broy./Diag. 0.10E+00 7.8 0.00041485 -6037.5687417375 -9.94E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9349496306 0.0650503694
Core density on regular grids: 1151.9948795846 -0.0051204154
Total charge density on r-space grids: 0.0599299540
Total charge density g-space grids: 0.0599299540
4 Broy./Diag. 0.10E+00 8.2 0.00007096 -6037.5730010762 -4.26E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9349496106 0.0650503894
Core density on regular grids: 1151.9948795846 -0.0051204154
Total charge density on r-space grids: 0.0599299740
Total charge density g-space grids: 0.0599299740
5 Broy./Diag. 0.10E+00 8.8 0.00018543 -6037.5739738353 -9.73E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9349496475 0.0650503525
Core density on regular grids: 1151.9948795846 -0.0051204154
Total charge density on r-space grids: 0.0599299370
Total charge density g-space grids: 0.0599299370
6 Broy./Diag. 0.10E+00 9.6 0.00005874 -6037.5740574176 -8.36E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9349497128 0.0650502872
Core density on regular grids: 1151.9948795846 -0.0051204154
Total charge density on r-space grids: 0.0599298718
Total charge density g-space grids: 0.0599298718
7 Broy./Diag. 0.10E+00 10.5 0.00010930 -6037.5733051418 7.52E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9349497066 0.0650502934
Core density on regular grids: 1151.9948795846 -0.0051204154
Total charge density on r-space grids: 0.0599298780
Total charge density g-space grids: 0.0599298780
8 Broy./Diag. 0.10E+00 11.6 0.00001015 -6037.5734906915 -1.86E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9349496750 0.0650503250
Core density on regular grids: 1151.9948795846 -0.0051204154
Total charge density on r-space grids: 0.0599299096
Total charge density g-space grids: 0.0599299096
9 Broy./Diag. 0.10E+00 12.8 0.00004357 -6037.5740334652 -5.43E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9349496753 0.0650503247
Core density on regular grids: 1151.9948795846 -0.0051204154
Total charge density on r-space grids: 0.0599299093
Total charge density g-space grids: 0.0599299093
10 Broy./Diag. 0.10E+00 14.2 0.00000222 -6037.5742070004 -1.74E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9349496805 0.0650503195
Core density on regular grids: 1151.9948795846 -0.0051204154
Total charge density on r-space grids: 0.0599299041
Total charge density g-space grids: 0.0599299041
11 Broy./Diag. 0.10E+00 14.3 0.00001336 -6037.5741032450 1.04E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9349496811 0.0650503189
Core density on regular grids: 1151.9948795846 -0.0051204154
Total charge density on r-space grids: 0.0599299035
Total charge density g-space grids: 0.0599299035
12 Broy./Diag. 0.10E+00 14.2 0.00000233 -6037.5740451288 5.81E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9349496821 0.0650503179
Core density on regular grids: 1151.9948795846 -0.0051204154
Total charge density on r-space grids: 0.0599299025
Total charge density g-space grids: 0.0599299025
13 Broy./Diag. 0.10E+00 14.3 0.00000482 -6037.5740189352 2.62E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9349496815 0.0650503185
Core density on regular grids: 1151.9948795846 -0.0051204154
Total charge density on r-space grids: 0.0599299031
Total charge density g-space grids: 0.0599299031
14 Broy./Diag. 0.10E+00 14.2 0.00000335 -6037.5740145950 4.34E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9349496810 0.0650503190
Core density on regular grids: 1151.9948795846 -0.0051204154
Total charge density on r-space grids: 0.0599299035
Total charge density g-space grids: 0.0599299035
15 Broy./Diag. 0.10E+00 14.2 0.00000254 -6037.5740206858 -6.09E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9349496807 0.0650503193
Core density on regular grids: 1151.9948795846 -0.0051204154
Total charge density on r-space grids: 0.0599299038
Total charge density g-space grids: 0.0599299038
16 Broy./Diag. 0.10E+00 14.2 0.00000098 -6037.5740247377 -4.05E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9349496803 0.0650503197
Core density on regular grids: 1151.9948795846 -0.0051204154
Total charge density on r-space grids: 0.0599299043
Total charge density g-space grids: 0.0599299043
17 Broy./Diag. 0.10E+00 14.2 0.00000158 -6037.5740312277 -6.49E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9349496804 0.0650503196
Core density on regular grids: 1151.9948795846 -0.0051204154
Total charge density on r-space grids: 0.0599299042
Total charge density g-space grids: 0.0599299042
18 Broy./Diag. 0.10E+00 14.2 0.00000013 -6037.5740308446 3.83E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9349496807 0.0650503193
Core density on regular grids: 1151.9948795846 -0.0051204154
Total charge density on r-space grids: 0.0599299039
Total charge density g-space grids: 0.0599299039
19 Broy./Diag. 0.10E+00 14.2 0.00000061 -6037.5740241124 6.73E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9349496807 0.0650503193
Core density on regular grids: 1151.9948795846 -0.0051204154
Total charge density on r-space grids: 0.0599299039
Total charge density g-space grids: 0.0599299039
20 Broy./Diag. 0.10E+00 14.2 0.00000003 -6037.5740215375 2.57E-06
*** SCF run converged in 20 steps ***
Electronic density on regular grids: -1151.9349496807 0.0650503193
Core density on regular grids: 1151.9948795846 -0.0051204154
Total charge density on r-space grids: 0.0599299039
Total charge density g-space grids: 0.0599299039
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.71299991477099
Hartree energy: 3418.79801934760917
Exchange-correlation energy: -901.43392649612906
Electronic entropic energy: -0.02036941718799
Fermi energy: 0.04227396838230
Total energy: -6037.57402153747171
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.998399 0.001601
2 Na 1 9.000672 -0.000672
3 Na 1 8.998610 0.001390
4 Na 1 9.001219 -0.001219
5 Na 1 8.996609 0.003391
6 Na 1 9.001418 -0.001418
7 Na 1 8.995701 0.004299
8 Na 1 9.001051 -0.001051
9 Na 1 9.001860 -0.001860
10 Na 1 8.998262 0.001738
11 Na 1 9.003602 -0.003602
12 Na 1 9.000015 -0.000015
13 Na 1 9.002391 -0.002391
14 Na 1 8.995150 0.004850
15 Na 1 9.000896 -0.000896
16 Na 1 9.000076 -0.000076
17 Na 1 8.997686 0.002314
18 Na 1 9.001350 -0.001350
19 Na 1 8.999210 0.000790
20 Na 1 8.999607 0.000393
21 Na 1 9.001428 -0.001428
22 Na 1 8.997153 0.002847
23 Na 1 8.996805 0.003195
24 Na 1 9.003000 -0.003000
25 Na 1 8.998847 0.001153
26 Na 1 9.002080 -0.002080
27 Na 1 8.997895 0.002105
28 Na 1 9.000371 -0.000371
29 Na 1 8.998371 0.001629
30 Na 1 8.999438 0.000562
31 Na 1 8.998420 0.001580
32 Na 1 8.999691 0.000309
33 Na 1 8.999114 0.000886
34 Na 1 8.996099 0.003901
35 Na 1 8.998421 0.001579
36 Na 1 8.998190 0.001810
37 Na 1 9.000261 -0.000261
38 Na 1 8.998086 0.001914
39 Na 1 9.002477 -0.002477
40 Na 1 8.997694 0.002306
41 Na 1 8.999262 0.000738
42 Na 1 9.002075 -0.002075
43 Na 1 9.001313 -0.001313
44 Na 1 9.001318 -0.001318
45 Na 1 8.999944 0.000056
46 Na 1 9.000639 -0.000639
47 Na 1 8.998748 0.001252
48 Na 1 9.002715 -0.002715
49 Na 1 8.997258 0.002742
50 Na 1 8.999466 0.000534
51 Na 1 9.003172 -0.003172
52 Na 1 8.999299 0.000701
53 Na 1 9.001725 -0.001725
54 Na 1 8.998416 0.001584
55 Na 1 9.001201 -0.001201
56 Na 1 9.000982 -0.000982
57 Na 1 9.003054 -0.003054
58 Na 1 9.000478 -0.000478
59 Na 1 8.999258 0.000742
60 Na 1 8.999969 0.000031
61 Na 1 9.001388 -0.001388
62 Na 1 8.999689 0.000311
63 Na 1 9.002348 -0.002348
64 Na 1 8.996285 0.003715
65 Na 1 9.001327 -0.001327
66 Na 1 8.999767 0.000233
67 Na 1 9.000161 -0.000161
68 Na 1 8.999728 0.000272
69 Na 1 8.998823 0.001177
70 Na 1 8.999514 0.000486
71 Na 1 9.004269 -0.004269
72 Na 1 8.997867 0.002133
73 Na 1 9.002795 -0.002795
74 Na 1 9.000335 -0.000335
75 Na 1 9.000081 -0.000081
76 Na 1 9.002167 -0.002167
77 Na 1 8.997783 0.002217
78 Na 1 9.001595 -0.001595
79 Na 1 9.001230 -0.001230
80 Na 1 9.001952 -0.001952
81 Na 1 8.998890 0.001110
82 Na 1 8.996940 0.003060
83 Na 1 8.999764 0.000236
84 Na 1 8.999711 0.000289
85 Na 1 8.997582 0.002418
86 Na 1 8.999429 0.000571
87 Na 1 8.999232 0.000768
88 Na 1 8.999521 0.000479
89 Na 1 8.998197 0.001803
90 Na 1 9.001912 -0.001912
91 Na 1 8.999262 0.000738
92 Na 1 9.001927 -0.001927
93 Na 1 8.999543 0.000457
94 Na 1 9.000756 -0.000756
95 Na 1 9.000722 -0.000722
96 Na 1 8.997284 0.002716
97 Na 1 9.002213 -0.002213
98 Na 1 8.999371 0.000629
99 Na 1 8.997044 0.002956
100 Na 1 9.000859 -0.000859
101 Na 1 8.999169 0.000831
102 Na 1 9.001259 -0.001259
103 Na 1 8.998851 0.001149
104 Na 1 8.998891 0.001109
105 Na 1 9.003516 -0.003516
106 Na 1 8.996192 0.003808
107 Na 1 9.001511 -0.001511
108 Na 1 9.000616 -0.000616
109 Na 1 8.998587 0.001413
110 Na 1 8.997778 0.002222
111 Na 1 9.003776 -0.003776
112 Na 1 9.000167 -0.000167
113 Na 1 8.998172 0.001828
114 Na 1 9.000920 -0.000920
115 Na 1 9.001079 -0.001079
116 Na 1 9.000861 -0.000861
117 Na 1 9.002068 -0.002068
118 Na 1 9.000660 -0.000660
119 Na 1 9.000695 -0.000695
120 Na 1 9.001455 -0.001455
121 Na 1 9.000670 -0.000670
122 Na 1 9.001456 -0.001456
123 Na 1 9.001485 -0.001485
124 Na 1 9.001480 -0.001480
125 Na 1 9.001479 -0.001479
126 Na 1 8.998550 0.001450
127 Na 1 9.002814 -0.002814
128 Na 1 8.998667 0.001333
# Total charge 1152.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.005 -0.005
2 Na 1 9.000 9.003 -0.003
3 Na 1 9.000 9.003 -0.003
4 Na 1 9.000 9.004 -0.004
5 Na 1 9.000 9.004 -0.004
6 Na 1 9.000 9.004 -0.004
7 Na 1 9.000 9.005 -0.005
8 Na 1 9.000 9.003 -0.003
9 Na 1 9.000 9.004 -0.004
10 Na 1 9.000 9.004 -0.004
11 Na 1 9.000 9.002 -0.002
12 Na 1 9.000 9.003 -0.003
13 Na 1 9.000 9.003 -0.003
14 Na 1 9.000 9.004 -0.004
15 Na 1 9.000 9.003 -0.003
16 Na 1 9.000 9.004 -0.004
17 Na 1 9.000 9.005 -0.005
18 Na 1 9.000 9.003 -0.003
19 Na 1 9.000 9.003 -0.003
20 Na 1 9.000 9.004 -0.004
21 Na 1 9.000 9.004 -0.004
22 Na 1 9.000 9.004 -0.004
23 Na 1 9.000 9.005 -0.005
24 Na 1 9.000 9.003 -0.003
25 Na 1 9.000 9.004 -0.004
26 Na 1 9.000 9.003 -0.003
27 Na 1 9.000 9.004 -0.004
28 Na 1 9.000 9.004 -0.004
29 Na 1 9.000 9.004 -0.004
30 Na 1 9.000 9.004 -0.004
31 Na 1 9.000 9.004 -0.004
32 Na 1 9.000 9.003 -0.003
33 Na 1 9.000 9.004 -0.004
34 Na 1 9.000 9.005 -0.005
35 Na 1 9.000 9.004 -0.004
36 Na 1 9.000 9.003 -0.003
37 Na 1 9.000 9.004 -0.004
38 Na 1 9.000 9.004 -0.004
39 Na 1 9.000 9.003 -0.003
40 Na 1 9.000 9.004 -0.004
41 Na 1 9.000 9.003 -0.003
42 Na 1 9.000 9.003 -0.003
43 Na 1 9.000 9.003 -0.003
44 Na 1 9.000 9.003 -0.003
45 Na 1 9.000 9.004 -0.004
46 Na 1 9.000 9.003 -0.003
47 Na 1 9.000 9.003 -0.003
48 Na 1 9.000 9.002 -0.002
49 Na 1 9.000 9.004 -0.004
50 Na 1 9.000 9.003 -0.003
51 Na 1 9.000 9.003 -0.003
52 Na 1 9.000 9.004 -0.004
53 Na 1 9.000 9.003 -0.003
54 Na 1 9.000 9.004 -0.004
55 Na 1 9.000 9.004 -0.004
56 Na 1 9.000 9.003 -0.003
57 Na 1 9.000 9.002 -0.002
58 Na 1 9.000 9.004 -0.004
59 Na 1 9.000 9.003 -0.003
60 Na 1 9.000 9.003 -0.003
61 Na 1 9.000 9.003 -0.003
62 Na 1 9.000 9.003 -0.003
63 Na 1 9.000 9.002 -0.002
64 Na 1 9.000 9.004 -0.004
65 Na 1 9.000 9.004 -0.004
66 Na 1 9.000 9.003 -0.003
67 Na 1 9.000 9.004 -0.004
68 Na 1 9.000 9.004 -0.004
69 Na 1 9.000 9.004 -0.004
70 Na 1 9.000 9.004 -0.004
71 Na 1 9.000 9.004 -0.004
72 Na 1 9.000 9.003 -0.003
73 Na 1 9.000 9.003 -0.003
74 Na 1 9.000 9.004 -0.004
75 Na 1 9.000 9.003 -0.003
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.004 -0.004
78 Na 1 9.000 9.003 -0.003
79 Na 1 9.000 9.003 -0.003
80 Na 1 9.000 9.002 -0.002
81 Na 1 9.000 9.005 -0.005
82 Na 1 9.000 9.004 -0.004
83 Na 1 9.000 9.005 -0.005
84 Na 1 9.000 9.003 -0.003
85 Na 1 9.000 9.004 -0.004
86 Na 1 9.000 9.004 -0.004
87 Na 1 9.000 9.004 -0.004
88 Na 1 9.000 9.004 -0.004
89 Na 1 9.000 9.004 -0.004
90 Na 1 9.000 9.003 -0.003
91 Na 1 9.000 9.003 -0.003
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.004 -0.004
94 Na 1 9.000 9.003 -0.003
95 Na 1 9.000 9.003 -0.003
96 Na 1 9.000 9.004 -0.004
97 Na 1 9.000 9.003 -0.003
98 Na 1 9.000 9.004 -0.004
99 Na 1 9.000 9.004 -0.004
100 Na 1 9.000 9.003 -0.003
101 Na 1 9.000 9.004 -0.004
102 Na 1 9.000 9.003 -0.003
103 Na 1 9.000 9.003 -0.003
104 Na 1 9.000 9.004 -0.004
105 Na 1 9.000 9.003 -0.003
106 Na 1 9.000 9.004 -0.004
107 Na 1 9.000 9.003 -0.003
108 Na 1 9.000 9.003 -0.003
109 Na 1 9.000 9.004 -0.004
110 Na 1 9.000 9.004 -0.004
111 Na 1 9.000 9.002 -0.002
112 Na 1 9.000 9.003 -0.003
113 Na 1 9.000 9.004 -0.004
114 Na 1 9.000 9.004 -0.004
115 Na 1 9.000 9.003 -0.003
116 Na 1 9.000 9.004 -0.004
117 Na 1 9.000 9.002 -0.002
118 Na 1 9.000 9.004 -0.004
119 Na 1 9.000 9.003 -0.003
120 Na 1 9.000 9.003 -0.003
121 Na 1 9.000 9.003 -0.003
122 Na 1 9.000 9.003 -0.003
123 Na 1 9.000 9.003 -0.003
124 Na 1 9.000 9.003 -0.003
125 Na 1 9.000 9.003 -0.003
126 Na 1 9.000 9.003 -0.003
127 Na 1 9.000 9.002 -0.002
128 Na 1 9.000 9.004 -0.004
Total Charge -0.449
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9349496806 0.0650503194
Core density on regular grids: 1151.9948795846 -0.0051204154
Total charge density on r-space grids: 0.0599299040
Total charge density g-space grids: 0.0599299040
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.574024220780302
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na -0.00173738 -0.00131378 -0.00377357
2 1 Na 0.00280148 -0.00375001 -0.00355928
3 1 Na -0.00303938 -0.00213920 -0.00094341
4 1 Na -0.00350511 0.00054157 0.00158294
5 1 Na -0.00247409 -0.00222812 0.00366041
6 1 Na 0.00196530 -0.00221012 -0.00128186
7 1 Na 0.00477848 -0.00264966 0.00106935
8 1 Na 0.00128232 -0.00040553 -0.00267487
9 1 Na -0.00027527 0.00079252 -0.00097384
10 1 Na -0.00440477 -0.00390746 -0.00297343
11 1 Na -0.00317443 -0.00217591 -0.00232165
12 1 Na 0.00183419 -0.00373287 -0.00062980
13 1 Na 0.00504190 0.00321472 -0.00010135
14 1 Na -0.00221854 -0.00463452 0.00059193
15 1 Na -0.00460587 -0.00279262 0.00463890
16 1 Na -0.00335567 0.00231739 0.00290510
17 1 Na -0.00442581 0.00060773 0.00030952
18 1 Na -0.00397218 0.00281076 0.00304320
19 1 Na 0.00278819 0.00471934 -0.00468005
20 1 Na -0.00245343 0.00076305 0.00260304
21 1 Na 0.00275009 0.00526730 -0.00394443
22 1 Na -0.00066530 0.00460039 -0.00392081
23 1 Na -0.00103546 0.00436338 -0.00336576
24 1 Na -0.00355137 -0.00544560 0.00399421
25 1 Na -0.00049735 0.00123949 -0.00219957
26 1 Na -0.00120281 0.00021979 -0.00066020
27 1 Na 0.00261819 0.00111765 0.00265095
28 1 Na 0.00330257 0.00448332 0.00471585
29 1 Na 0.00241311 0.00551559 0.00237091
30 1 Na -0.00009193 0.00454035 -0.00418074
31 1 Na -0.00436881 -0.00088684 0.00060819
32 1 Na -0.00223974 0.00207391 0.00007741
33 1 Na -0.00353015 -0.00008970 -0.00013151
34 1 Na 0.00323787 -0.00138990 -0.00203973
35 1 Na -0.00272587 0.00179401 -0.00217542
36 1 Na -0.00006925 -0.00049309 0.00384737
37 1 Na 0.00229854 0.00120825 -0.00319168
38 1 Na -0.00352240 -0.00271620 0.00221278
39 1 Na 0.00502418 -0.00431485 0.00512020
40 1 Na 0.00103823 0.00530234 0.00391604
41 1 Na 0.00401974 0.00402745 0.00204714
42 1 Na -0.00312167 -0.00065962 -0.00296093
43 1 Na -0.00273222 -0.00358252 -0.00333788
44 1 Na 0.00383776 -0.00283974 0.00549435
45 1 Na 0.00200942 0.00155824 0.00530811
46 1 Na -0.00438720 -0.00322345 -0.00136764
47 1 Na 0.00234480 0.00357564 0.00330412
48 1 Na 0.00280013 -0.00139021 0.00443276
49 1 Na 0.00129640 -0.00467779 -0.00341574
50 1 Na 0.00217105 -0.00334588 0.00329709
51 1 Na 0.00261183 0.00515802 0.00540496
52 1 Na -0.00009265 -0.00087020 -0.00007993
53 1 Na 0.00255549 -0.00407139 0.00074351
54 1 Na 0.00470331 0.00436149 0.00363756
55 1 Na 0.00135351 -0.00440341 0.00176514
56 1 Na -0.00176875 -0.00155369 -0.00542852
57 1 Na -0.00029529 0.00548014 -0.00279185
58 1 Na -0.00258923 -0.00364517 -0.00082374
59 1 Na 0.00433657 0.00499608 -0.00084561
60 1 Na 0.00335861 -0.00395693 -0.00393661
61 1 Na -0.00282612 0.00141628 0.00039337
62 1 Na 0.00268745 -0.00102722 0.00383475
63 1 Na -0.00486802 0.00365926 -0.00421970
64 1 Na 0.00066402 -0.00187692 0.00115198
65 1 Na -0.00142853 0.00081109 0.00071682
66 1 Na 0.00403957 -0.00188882 -0.00061956
67 1 Na -0.00199104 0.00164163 -0.00034807
68 1 Na -0.00073342 0.00145417 -0.00163389
69 1 Na 0.00281692 0.00396951 0.00394393
70 1 Na 0.00044561 0.00338447 0.00445077
71 1 Na 0.00170456 0.00103700 0.00492991
72 1 Na 0.00522294 -0.00161450 -0.00344194
73 1 Na 0.00194465 0.00182602 0.00210205
74 1 Na -0.00276842 -0.00128024 -0.00168439
75 1 Na -0.00178018 -0.00281569 -0.00317649
76 1 Na -0.00232619 0.00221439 -0.00355139
77 1 Na -0.00111575 0.00086623 -0.00291098
78 1 Na -0.00323698 0.00409124 0.00076577
79 1 Na 0.00311179 -0.00430001 -0.00060659
80 1 Na 0.00386428 -0.00369159 -0.00336770
81 1 Na -0.00294121 0.00119795 -0.00280076
82 1 Na 0.00269158 0.00283689 -0.00111039
83 1 Na -0.00578703 0.00235762 0.00543152
84 1 Na -0.00300113 -0.00058524 0.00106267
85 1 Na -0.00082763 -0.00365692 -0.00311855
86 1 Na -0.00412884 0.00249044 0.00044574
87 1 Na 0.00583675 -0.00200462 0.00569463
88 1 Na 0.00094147 -0.00235299 0.00186402
89 1 Na -0.00216483 -0.00028884 -0.00054182
90 1 Na -0.00482896 0.00218828 -0.00421910
91 1 Na -0.00247023 0.00438036 -0.00051757
92 1 Na 0.00243064 0.00400782 0.00445634
93 1 Na -0.00384325 0.00459211 0.00316574
94 1 Na -0.00424522 0.00162575 -0.00148197
95 1 Na -0.00083277 0.00359740 -0.00067973
96 1 Na 0.00340720 0.00364088 -0.00544298
97 1 Na 0.00136733 0.00275228 0.00110505
98 1 Na 0.00292305 0.00142803 -0.00146512
99 1 Na 0.00540638 0.00258135 0.00530618
100 1 Na 0.00436760 -0.00156986 0.00415967
101 1 Na -0.00050557 -0.00142849 -0.00336140
102 1 Na 0.00021865 -0.00217470 -0.00386960
103 1 Na 0.00355387 -0.00043628 -0.00401586
104 1 Na 0.00354373 -0.00404029 0.00484611
105 1 Na 0.00297928 0.00090039 0.00484971
106 1 Na 0.00165163 0.00257532 -0.00138976
107 1 Na 0.00062516 0.00334632 -0.00105191
108 1 Na 0.00129759 0.00040172 -0.00487206
109 1 Na 0.00587936 0.00495545 0.00177915
110 1 Na -0.00033914 -0.00331349 -0.00013043
111 1 Na 0.00028041 0.00035516 -0.00321667
112 1 Na -0.00109400 -0.00073220 0.00112145
113 1 Na -0.00355354 -0.00237468 -0.00476283
114 1 Na 0.00321543 -0.00528571 0.00059309
115 1 Na 0.00408664 0.00033971 0.00407078
116 1 Na 0.00136666 0.00514978 0.00073771
117 1 Na 0.00482548 -0.00063842 -0.00387139
118 1 Na 0.00181819 0.00097444 0.00358567
119 1 Na 0.00500302 0.00189447 0.00181020
120 1 Na -0.00135990 -0.00177512 0.00290685
121 1 Na 0.00295091 -0.00359017 0.00261116
122 1 Na 0.00514759 -0.00166452 0.00312349
123 1 Na 0.00436212 -0.00151745 -0.00441039
124 1 Na 0.00272035 -0.00312889 -0.00220815
125 1 Na -0.00170725 0.00354499 -0.00257685
126 1 Na -0.00031423 -0.00347454 -0.00033392
127 1 Na -0.00113111 0.00067728 -0.00037471
128 1 Na 0.00298626 -0.00494925 0.00361236
SUM OF ATOMIC FORCES 0.04867944 0.02283980 0.01388567 0.05553518
Centre of mass motion (COM): x = 0.0000056740
y = 0.0000048156
z = 0.0000041459
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 12
TIME [fs] = 6.000000
CONSERVED QUANTITY [hartree] = -0.603736130854E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 248.31 264.75
ENERGY DRIFT PER ATOM [K] = 0.842053109212E+00 -0.844815812739E+00
POTENTIAL ENERGY[hartree] = -0.603757402422E+04 -0.603756352070E+04
KINETIC ENERGY [hartree] = 0.202096768214E+00 0.198148442996E+00
TEMPERATURE [K] = 334.998 328.453
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4224
Total number of matrix elements: 342144
Average number of particle pairs: 66
Maximum number of particle pairs: 84
Average number of matrix element: 5346
Maximum number of matrix elements: 6804
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4032
Percentage non-zero blocks: 48.84
Average number of blocks per CPU: 63
Maximum number of blocks per CPU: 76
Average number of matrix elements per CPU: 5113
Maximum number of matrix elements per CPU: 6166
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9355540414 0.0644459586
Core density on regular grids: 1151.9948818211 -0.0051181789
Total charge density on r-space grids: 0.0593277797
Total charge density g-space grids: 0.0593277797
1 Broy./Diag. 0.10E+00 4.7 0.00640597 -6037.5727666944 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9355539884 0.0644460116
Core density on regular grids: 1151.9948818211 -0.0051181789
Total charge density on r-space grids: 0.0593278327
Total charge density g-space grids: 0.0593278327
2 Broy./Diag. 0.10E+00 6.8 0.00004345 -6037.5557921542 1.70E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9355535060 0.0644464940
Core density on regular grids: 1151.9948818211 -0.0051181789
Total charge density on r-space grids: 0.0593283151
Total charge density g-space grids: 0.0593283151
3 Broy./Diag. 0.10E+00 7.8 0.00038162 -6037.5686382160 -1.28E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9355534980 0.0644465020
Core density on regular grids: 1151.9948818211 -0.0051181789
Total charge density on r-space grids: 0.0593283231
Total charge density g-space grids: 0.0593283231
4 Broy./Diag. 0.10E+00 8.2 0.00006331 -6037.5738637446 -5.23E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9355535005 0.0644464995
Core density on regular grids: 1151.9948818211 -0.0051181789
Total charge density on r-space grids: 0.0593283206
Total charge density g-space grids: 0.0593283206
5 Broy./Diag. 0.10E+00 8.8 0.00019900 -6037.5745818792 -7.18E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9355535445 0.0644464555
Core density on regular grids: 1151.9948818211 -0.0051181789
Total charge density on r-space grids: 0.0593282766
Total charge density g-space grids: 0.0593282766
6 Broy./Diag. 0.10E+00 9.6 0.00007240 -6037.5744148147 1.67E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9355536015 0.0644463985
Core density on regular grids: 1151.9948818211 -0.0051181789
Total charge density on r-space grids: 0.0593282196
Total charge density g-space grids: 0.0593282196
7 Broy./Diag. 0.10E+00 10.5 0.00010202 -6037.5735750709 8.40E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9355535929 0.0644464071
Core density on regular grids: 1151.9948818211 -0.0051181789
Total charge density on r-space grids: 0.0593282282
Total charge density g-space grids: 0.0593282282
8 Broy./Diag. 0.10E+00 11.6 0.00001212 -6037.5737596361 -1.85E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9355535579 0.0644464421
Core density on regular grids: 1151.9948818211 -0.0051181789
Total charge density on r-space grids: 0.0593282632
Total charge density g-space grids: 0.0593282632
9 Broy./Diag. 0.10E+00 12.9 0.00004255 -6037.5744054380 -6.46E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9355535585 0.0644464415
Core density on regular grids: 1151.9948818211 -0.0051181789
Total charge density on r-space grids: 0.0593282626
Total charge density g-space grids: 0.0593282626
10 Broy./Diag. 0.10E+00 14.3 0.00000201 -6037.5745947433 -1.89E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9355535657 0.0644464343
Core density on regular grids: 1151.9948818211 -0.0051181789
Total charge density on r-space grids: 0.0593282554
Total charge density g-space grids: 0.0593282554
11 Broy./Diag. 0.10E+00 14.4 0.00001274 -6037.5744589243 1.36E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9355535662 0.0644464338
Core density on regular grids: 1151.9948818211 -0.0051181789
Total charge density on r-space grids: 0.0593282549
Total charge density g-space grids: 0.0593282549
12 Broy./Diag. 0.10E+00 14.3 0.00000183 -6037.5743903267 6.86E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9355535670 0.0644464330
Core density on regular grids: 1151.9948818211 -0.0051181789
Total charge density on r-space grids: 0.0593282541
Total charge density g-space grids: 0.0593282541
13 Broy./Diag. 0.10E+00 14.3 0.00000484 -6037.5743650272 2.53E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9355535663 0.0644464337
Core density on regular grids: 1151.9948818211 -0.0051181789
Total charge density on r-space grids: 0.0593282548
Total charge density g-space grids: 0.0593282548
14 Broy./Diag. 0.10E+00 14.2 0.00000314 -6037.5743621652 2.86E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9355535657 0.0644464343
Core density on regular grids: 1151.9948818211 -0.0051181789
Total charge density on r-space grids: 0.0593282554
Total charge density g-space grids: 0.0593282554
15 Broy./Diag. 0.10E+00 14.3 0.00000254 -6037.5743712205 -9.06E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9355535653 0.0644464347
Core density on regular grids: 1151.9948818211 -0.0051181789
Total charge density on r-space grids: 0.0593282558
Total charge density g-space grids: 0.0593282558
16 Broy./Diag. 0.10E+00 14.3 0.00000111 -6037.5743779394 -6.72E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9355535649 0.0644464351
Core density on regular grids: 1151.9948818211 -0.0051181789
Total charge density on r-space grids: 0.0593282562
Total charge density g-space grids: 0.0593282562
17 Broy./Diag. 0.10E+00 14.2 0.00000152 -6037.5743859225 -7.98E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9355535650 0.0644464350
Core density on regular grids: 1151.9948818211 -0.0051181789
Total charge density on r-space grids: 0.0593282561
Total charge density g-space grids: 0.0593282561
18 Broy./Diag. 0.10E+00 14.2 0.00000014 -6037.5743855173 4.05E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9355535654 0.0644464346
Core density on regular grids: 1151.9948818211 -0.0051181789
Total charge density on r-space grids: 0.0593282557
Total charge density g-space grids: 0.0593282557
19 Broy./Diag. 0.10E+00 14.2 0.00000060 -6037.5743772145 8.30E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9355535654 0.0644464346
Core density on regular grids: 1151.9948818211 -0.0051181789
Total charge density on r-space grids: 0.0593282557
Total charge density g-space grids: 0.0593282557
20 Broy./Diag. 0.10E+00 14.2 0.00000004 -6037.5743741409 3.07E-06
*** SCF run converged in 20 steps ***
Electronic density on regular grids: -1151.9355535654 0.0644464346
Core density on regular grids: 1151.9948818211 -0.0051181789
Total charge density on r-space grids: 0.0593282557
Total charge density g-space grids: 0.0593282557
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.71470505313528
Hartree energy: 3418.79667693216879
Exchange-correlation energy: -901.43467262380273
Electronic entropic energy: -0.02033861581636
Fermi energy: 0.04227162992999
Total energy: -6037.57437414087417
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.998302 0.001698
2 Na 1 9.000659 -0.000659
3 Na 1 8.998475 0.001525
4 Na 1 9.001369 -0.001369
5 Na 1 8.996382 0.003618
6 Na 1 9.001499 -0.001499
7 Na 1 8.995369 0.004631
8 Na 1 9.001158 -0.001158
9 Na 1 9.001983 -0.001983
10 Na 1 8.998195 0.001805
11 Na 1 9.003914 -0.003914
12 Na 1 9.000025 -0.000025
13 Na 1 9.002577 -0.002577
14 Na 1 8.994685 0.005315
15 Na 1 9.001010 -0.001010
16 Na 1 9.000144 -0.000144
17 Na 1 8.997482 0.002518
18 Na 1 9.001433 -0.001433
19 Na 1 8.999087 0.000913
20 Na 1 8.999514 0.000486
21 Na 1 9.001682 -0.001682
22 Na 1 8.996841 0.003159
23 Na 1 8.996578 0.003422
24 Na 1 9.003307 -0.003307
25 Na 1 8.998794 0.001206
26 Na 1 9.002292 -0.002292
27 Na 1 8.997681 0.002319
28 Na 1 9.000380 -0.000380
29 Na 1 8.998211 0.001789
30 Na 1 8.999425 0.000575
31 Na 1 8.998288 0.001712
32 Na 1 8.999658 0.000342
33 Na 1 8.999119 0.000881
34 Na 1 8.995661 0.004339
35 Na 1 8.998316 0.001684
36 Na 1 8.997981 0.002019
37 Na 1 9.000326 -0.000326
38 Na 1 8.997884 0.002116
39 Na 1 9.002662 -0.002662
40 Na 1 8.997488 0.002512
41 Na 1 8.999123 0.000877
42 Na 1 9.002206 -0.002206
43 Na 1 9.001400 -0.001400
44 Na 1 9.001403 -0.001403
45 Na 1 8.999963 0.000037
46 Na 1 9.000664 -0.000664
47 Na 1 8.998667 0.001333
48 Na 1 9.002940 -0.002940
49 Na 1 8.997034 0.002966
50 Na 1 8.999316 0.000684
51 Na 1 9.003421 -0.003421
52 Na 1 8.999219 0.000781
53 Na 1 9.001935 -0.001935
54 Na 1 8.998177 0.001823
55 Na 1 9.001399 -0.001399
56 Na 1 9.001020 -0.001020
57 Na 1 9.003330 -0.003330
58 Na 1 9.000550 -0.000550
59 Na 1 8.999209 0.000791
60 Na 1 8.999967 0.000033
61 Na 1 9.001465 -0.001465
62 Na 1 8.999663 0.000337
63 Na 1 9.002478 -0.002478
64 Na 1 8.995989 0.004011
65 Na 1 9.001526 -0.001526
66 Na 1 8.999690 0.000310
67 Na 1 9.000240 -0.000240
68 Na 1 8.999779 0.000221
69 Na 1 8.998715 0.001285
70 Na 1 8.999464 0.000536
71 Na 1 9.004681 -0.004681
72 Na 1 8.997617 0.002383
73 Na 1 9.003071 -0.003071
74 Na 1 9.000334 -0.000334
75 Na 1 9.000058 -0.000058
76 Na 1 9.002402 -0.002402
77 Na 1 8.997690 0.002310
78 Na 1 9.001721 -0.001721
79 Na 1 9.001305 -0.001305
80 Na 1 9.002165 -0.002165
81 Na 1 8.998922 0.001078
82 Na 1 8.996663 0.003337
83 Na 1 8.999754 0.000246
84 Na 1 8.999717 0.000283
85 Na 1 8.997384 0.002616
86 Na 1 8.999321 0.000679
87 Na 1 8.999201 0.000799
88 Na 1 8.999453 0.000547
89 Na 1 8.998098 0.001902
90 Na 1 9.002032 -0.002032
91 Na 1 8.999169 0.000831
92 Na 1 9.002077 -0.002077
93 Na 1 8.999530 0.000470
94 Na 1 9.000839 -0.000839
95 Na 1 9.000742 -0.000742
96 Na 1 8.997058 0.002942
97 Na 1 9.002469 -0.002469
98 Na 1 8.999289 0.000711
99 Na 1 8.996766 0.003234
100 Na 1 9.000887 -0.000887
101 Na 1 8.999131 0.000869
102 Na 1 9.001319 -0.001319
103 Na 1 8.998751 0.001249
104 Na 1 8.998765 0.001235
105 Na 1 9.003888 -0.003888
106 Na 1 8.995818 0.004182
107 Na 1 9.001696 -0.001696
108 Na 1 9.000665 -0.000665
109 Na 1 8.998429 0.001571
110 Na 1 8.997534 0.002466
111 Na 1 9.004065 -0.004065
112 Na 1 9.000234 -0.000234
113 Na 1 8.998057 0.001943
114 Na 1 9.000986 -0.000986
115 Na 1 9.001277 -0.001277
116 Na 1 9.000987 -0.000987
117 Na 1 9.002156 -0.002156
118 Na 1 9.000666 -0.000666
119 Na 1 9.000766 -0.000766
120 Na 1 9.001550 -0.001550
121 Na 1 9.000720 -0.000720
122 Na 1 9.001563 -0.001563
123 Na 1 9.001531 -0.001531
124 Na 1 9.001632 -0.001632
125 Na 1 9.001563 -0.001563
126 Na 1 8.998428 0.001572
127 Na 1 9.003096 -0.003096
128 Na 1 8.998525 0.001475
# Total charge 1152.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.005 -0.005
2 Na 1 9.000 9.003 -0.003
3 Na 1 9.000 9.003 -0.003
4 Na 1 9.000 9.004 -0.004
5 Na 1 9.000 9.004 -0.004
6 Na 1 9.000 9.004 -0.004
7 Na 1 9.000 9.005 -0.005
8 Na 1 9.000 9.003 -0.003
9 Na 1 9.000 9.004 -0.004
10 Na 1 9.000 9.004 -0.004
11 Na 1 9.000 9.002 -0.002
12 Na 1 9.000 9.003 -0.003
13 Na 1 9.000 9.003 -0.003
14 Na 1 9.000 9.004 -0.004
15 Na 1 9.000 9.003 -0.003
16 Na 1 9.000 9.004 -0.004
17 Na 1 9.000 9.005 -0.005
18 Na 1 9.000 9.003 -0.003
19 Na 1 9.000 9.003 -0.003
20 Na 1 9.000 9.004 -0.004
21 Na 1 9.000 9.004 -0.004
22 Na 1 9.000 9.004 -0.004
23 Na 1 9.000 9.005 -0.005
24 Na 1 9.000 9.003 -0.003
25 Na 1 9.000 9.004 -0.004
26 Na 1 9.000 9.003 -0.003
27 Na 1 9.000 9.004 -0.004
28 Na 1 9.000 9.004 -0.004
29 Na 1 9.000 9.004 -0.004
30 Na 1 9.000 9.004 -0.004
31 Na 1 9.000 9.004 -0.004
32 Na 1 9.000 9.003 -0.003
33 Na 1 9.000 9.004 -0.004
34 Na 1 9.000 9.005 -0.005
35 Na 1 9.000 9.004 -0.004
36 Na 1 9.000 9.003 -0.003
37 Na 1 9.000 9.004 -0.004
38 Na 1 9.000 9.004 -0.004
39 Na 1 9.000 9.003 -0.003
40 Na 1 9.000 9.004 -0.004
41 Na 1 9.000 9.003 -0.003
42 Na 1 9.000 9.003 -0.003
43 Na 1 9.000 9.002 -0.002
44 Na 1 9.000 9.003 -0.003
45 Na 1 9.000 9.004 -0.004
46 Na 1 9.000 9.003 -0.003
47 Na 1 9.000 9.003 -0.003
48 Na 1 9.000 9.002 -0.002
49 Na 1 9.000 9.004 -0.004
50 Na 1 9.000 9.003 -0.003
51 Na 1 9.000 9.003 -0.003
52 Na 1 9.000 9.004 -0.004
53 Na 1 9.000 9.003 -0.003
54 Na 1 9.000 9.004 -0.004
55 Na 1 9.000 9.004 -0.004
56 Na 1 9.000 9.003 -0.003
57 Na 1 9.000 9.002 -0.002
58 Na 1 9.000 9.004 -0.004
59 Na 1 9.000 9.003 -0.003
60 Na 1 9.000 9.004 -0.004
61 Na 1 9.000 9.003 -0.003
62 Na 1 9.000 9.003 -0.003
63 Na 1 9.000 9.002 -0.002
64 Na 1 9.000 9.004 -0.004
65 Na 1 9.000 9.005 -0.005
66 Na 1 9.000 9.003 -0.003
67 Na 1 9.000 9.004 -0.004
68 Na 1 9.000 9.004 -0.004
69 Na 1 9.000 9.004 -0.004
70 Na 1 9.000 9.004 -0.004
71 Na 1 9.000 9.004 -0.004
72 Na 1 9.000 9.003 -0.003
73 Na 1 9.000 9.003 -0.003
74 Na 1 9.000 9.004 -0.004
75 Na 1 9.000 9.003 -0.003
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.005 -0.005
78 Na 1 9.000 9.003 -0.003
79 Na 1 9.000 9.003 -0.003
80 Na 1 9.000 9.002 -0.002
81 Na 1 9.000 9.005 -0.005
82 Na 1 9.000 9.004 -0.004
83 Na 1 9.000 9.005 -0.005
84 Na 1 9.000 9.003 -0.003
85 Na 1 9.000 9.004 -0.004
86 Na 1 9.000 9.004 -0.004
87 Na 1 9.000 9.004 -0.004
88 Na 1 9.000 9.004 -0.004
89 Na 1 9.000 9.004 -0.004
90 Na 1 9.000 9.003 -0.003
91 Na 1 9.000 9.003 -0.003
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.004 -0.004
94 Na 1 9.000 9.003 -0.003
95 Na 1 9.000 9.003 -0.003
96 Na 1 9.000 9.004 -0.004
97 Na 1 9.000 9.003 -0.003
98 Na 1 9.000 9.004 -0.004
99 Na 1 9.000 9.004 -0.004
100 Na 1 9.000 9.003 -0.003
101 Na 1 9.000 9.004 -0.004
102 Na 1 9.000 9.003 -0.003
103 Na 1 9.000 9.003 -0.003
104 Na 1 9.000 9.004 -0.004
105 Na 1 9.000 9.003 -0.003
106 Na 1 9.000 9.005 -0.005
107 Na 1 9.000 9.003 -0.003
108 Na 1 9.000 9.003 -0.003
109 Na 1 9.000 9.004 -0.004
110 Na 1 9.000 9.004 -0.004
111 Na 1 9.000 9.002 -0.002
112 Na 1 9.000 9.003 -0.003
113 Na 1 9.000 9.004 -0.004
114 Na 1 9.000 9.004 -0.004
115 Na 1 9.000 9.003 -0.003
116 Na 1 9.000 9.004 -0.004
117 Na 1 9.000 9.002 -0.002
118 Na 1 9.000 9.004 -0.004
119 Na 1 9.000 9.003 -0.003
120 Na 1 9.000 9.003 -0.003
121 Na 1 9.000 9.003 -0.003
122 Na 1 9.000 9.003 -0.003
123 Na 1 9.000 9.003 -0.003
124 Na 1 9.000 9.003 -0.003
125 Na 1 9.000 9.003 -0.003
126 Na 1 9.000 9.003 -0.003
127 Na 1 9.000 9.002 -0.002
128 Na 1 9.000 9.004 -0.004
Total Charge -0.449
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9355535652 0.0644464348
Core density on regular grids: 1151.9948818211 -0.0051181789
Total charge density on r-space grids: 0.0593282559
Total charge density g-space grids: 0.0593282559
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.574377397523676
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na -0.00229451 -0.00095211 -0.00364942
2 1 Na 0.00254671 -0.00354530 -0.00334849
3 1 Na -0.00280829 -0.00183699 -0.00053659
4 1 Na -0.00427007 0.00108086 0.00129167
5 1 Na -0.00308866 -0.00195664 0.00355607
6 1 Na 0.00168760 -0.00193768 -0.00176936
7 1 Na 0.00465882 -0.00237711 0.00069955
8 1 Na 0.00180476 0.00002396 -0.00243373
9 1 Na 0.00013478 0.00043047 -0.00061939
10 1 Na -0.00435228 -0.00472174 -0.00276916
11 1 Na -0.00299946 -0.00274787 -0.00205554
12 1 Na 0.00151708 -0.00356098 -0.00111130
13 1 Na 0.00494100 0.00299600 0.00039909
14 1 Na -0.00190709 -0.00450453 0.00018258
15 1 Na -0.00448272 -0.00348354 0.00454176
16 1 Na -0.00406083 0.00207837 0.00276307
17 1 Na -0.00434608 0.00113389 -0.00013940
18 1 Na -0.00378520 0.00257601 0.00280216
19 1 Na 0.00252703 0.00458857 -0.00451350
20 1 Na -0.00218102 0.00039217 0.00236520
21 1 Na 0.00252367 0.00530072 0.00566408
22 1 Na -0.00022029 0.00449727 -0.00371966
23 1 Na -0.00155933 0.00425851 -0.00312993
24 1 Na -0.00259132 -0.00526904 0.00386536
25 1 Na -0.00008756 0.00091724 -0.00193266
26 1 Na -0.00173103 -0.00017211 -0.00114683
27 1 Na 0.00238028 0.00166409 0.00242523
28 1 Na 0.00308204 0.00437246 0.00458111
29 1 Na 0.00306312 0.00554627 0.00210758
30 1 Na 0.00037659 0.00445007 -0.00400364
31 1 Na -0.00427757 -0.00137658 0.00021678
32 1 Na -0.00196915 0.00182728 -0.00032092
33 1 Na -0.00431794 -0.00058082 -0.00062400
34 1 Na 0.00303839 -0.00101935 -0.00172236
35 1 Na -0.00335234 0.00147797 -0.00190951
36 1 Na 0.00039712 -0.00005856 0.00372432
37 1 Na 0.00289961 0.00084998 -0.00300779
38 1 Na -0.00336226 -0.00333710 0.00197308
39 1 Na 0.00488897 -0.00414938 0.00502051
40 1 Na 0.00158304 0.00524924 0.00376720
41 1 Na 0.00387054 0.00387716 0.00263609
42 1 Na -0.00288428 -0.00022450 -0.00272038
43 1 Na -0.00245110 -0.00335231 -0.00310001
44 1 Na 0.00365800 -0.00255840 0.00540643
45 1 Na 0.00262690 0.00213400 0.00537431
46 1 Na -0.00422295 -0.00297877 -0.00096570
47 1 Na 0.00210540 0.00346153 0.00404849
48 1 Na 0.00256234 -0.00191952 0.00437055
49 1 Na 0.00184870 -0.00455993 -0.00320340
50 1 Na 0.00187909 -0.00309642 0.00307224
51 1 Na 0.00234398 0.00505235 0.00530297
52 1 Na -0.00051772 -0.00048538 -0.00049806
53 1 Na 0.00232762 0.00468114 0.00034137
54 1 Na 0.00457277 0.00421557 0.00346263
55 1 Na 0.00191663 -0.00434687 0.00238035
56 1 Na -0.00139823 -0.00115237 -0.00537546
57 1 Na -0.00079096 0.00546166 -0.00253102
58 1 Na -0.00321410 -0.00351321 -0.00135147
59 1 Na 0.00420453 0.00493323 -0.00135369
60 1 Na 0.00315738 -0.00373256 -0.00373636
61 1 Na -0.00259201 0.00111772 -0.00000085
62 1 Na 0.00243833 -0.00057392 0.00367499
63 1 Na -0.00471130 0.00348320 -0.00401675
64 1 Na 0.00027901 -0.00154605 0.00083361
65 1 Na -0.00109245 0.00044117 0.00118688
66 1 Na 0.00393340 -0.00155877 -0.00110974
67 1 Na -0.00169199 0.00132984 -0.00079265
68 1 Na -0.00122156 0.00115703 -0.00216858
69 1 Na 0.00258260 0.00378833 0.00377119
70 1 Na 0.00001966 0.00313888 -0.00443094
71 1 Na 0.00134658 0.00061654 0.00404443
72 1 Na 0.00513929 -0.00123368 -0.00318140
73 1 Na 0.00168439 0.00237817 0.00181748
74 1 Na -0.00253081 -0.00177958 -0.00136733
75 1 Na -0.00142534 -0.00255903 -0.00292837
76 1 Na -0.00203038 0.00281955 -0.00339690
77 1 Na -0.00074285 0.00141859 -0.00357741
78 1 Na -0.00298867 0.00396537 0.00130258
79 1 Na 0.00289864 -0.00413567 -0.00014765
80 1 Na 0.00379611 -0.00452827 -0.00318092
81 1 Na -0.00274697 0.00084504 -0.00345413
82 1 Na 0.00335520 0.00268277 -0.00072592
83 1 Na -0.00577994 0.00298022 0.00537391
84 1 Na -0.00278389 -0.00103546 0.00070936
85 1 Na -0.00039184 -0.00344124 -0.00286446
86 1 Na -0.00395594 0.00224023 0.00003244
87 1 Na 0.00584911 -0.00258224 0.00571215
88 1 Na 0.00058167 -0.00206201 0.00159457
89 1 Na -0.00274730 -0.00074404 -0.00013129
90 1 Na -0.00467008 0.00191253 -0.00403494
91 1 Na -0.00216624 0.00426466 -0.00006482
92 1 Na 0.00217214 0.00386598 0.00430743
93 1 Na -0.00364935 0.00453475 0.00394239
94 1 Na -0.00407657 0.00131324 -0.00109883
95 1 Na -0.00041596 0.00349527 -0.00113416
96 1 Na 0.00321942 0.00347129 -0.00531865
97 1 Na 0.00105245 0.00254691 0.00160929
98 1 Na 0.00272732 0.00108936 -0.00111065
99 1 Na 0.00533036 0.00229630 0.00519876
100 1 Na 0.00424234 -0.00119060 0.00400277
101 1 Na -0.00005137 -0.00107549 -0.00314627
102 1 Na -0.00018028 -0.00187352 -0.00369266
103 1 Na 0.00338222 0.00001434 -0.00382387
104 1 Na 0.00338273 -0.00385745 0.00473720
105 1 Na 0.00199126 0.00049941 0.00468013
106 1 Na 0.00225539 0.00239015 -0.00194310
107 1 Na 0.00024274 0.00412124 -0.00161614
108 1 Na 0.00189247 -0.00003276 -0.00482799
109 1 Na 0.00584023 0.00484205 0.00141802
110 1 Na -0.00077239 -0.00313715 -0.00056774
111 1 Na -0.00012044 0.00083556 -0.00300643
112 1 Na -0.00157605 -0.00120986 0.00082246
113 1 Na -0.00252283 -0.00206005 -0.00452036
114 1 Na 0.00301863 -0.00518633 0.00015347
115 1 Na -0.00533448 -0.00013190 0.00507128
116 1 Na 0.00102743 0.00513606 0.00127719
117 1 Na 0.00472505 -0.00016705 -0.00367146
118 1 Na 0.00153604 0.00061742 0.00342933
119 1 Na 0.00499712 0.00159281 0.00243815
120 1 Na -0.00184825 -0.00143614 0.00274160
121 1 Na 0.00272904 -0.00336264 0.00233893
122 1 Na 0.00507596 -0.00126040 0.00287053
123 1 Na 0.00423004 -0.00111030 -0.00423544
124 1 Na 0.00254491 -0.00376679 -0.00191552
125 1 Na -0.00133642 0.00336911 -0.00227911
126 1 Na -0.00074935 -0.00329215 -0.00078428
127 1 Na -0.00076499 0.00117425 0.00006491
128 1 Na 0.00277999 -0.00478919 0.00343029
SUM OF ATOMIC FORCES 0.03623116 0.03108603 0.01336314 0.04957430
Centre of mass motion (COM): x = 0.0000058400
y = 0.0000049216
z = 0.0000042002
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 13
TIME [fs] = 6.500000
CONSERVED QUANTITY [hartree] = -0.603736111155E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 248.49 263.50
ENERGY DRIFT PER ATOM [K] = 0.132804180578E+01 -0.677672919007E+00
POTENTIAL ENERGY[hartree] = -0.603757437740E+04 -0.603756435583E+04
KINETIC ENERGY [hartree] = 0.202820378105E+00 0.198507822620E+00
TEMPERATURE [K] = 336.197 329.048
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4224
Total number of matrix elements: 342144
Average number of particle pairs: 66
Maximum number of particle pairs: 84
Average number of matrix element: 5346
Maximum number of matrix elements: 6804
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4032
Percentage non-zero blocks: 48.84
Average number of blocks per CPU: 63
Maximum number of blocks per CPU: 76
Average number of matrix elements per CPU: 5113
Maximum number of matrix elements per CPU: 6166
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9361099373 0.0638900627
Core density on regular grids: 1151.9948789748 -0.0051210252
Total charge density on r-space grids: 0.0587690374
Total charge density g-space grids: 0.0587690374
1 Broy./Diag. 0.10E+00 4.7 0.00641780 -6037.5731118331 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9361098693 0.0638901307
Core density on regular grids: 1151.9948789748 -0.0051210252
Total charge density on r-space grids: 0.0587691054
Total charge density g-space grids: 0.0587691054
2 Broy./Diag. 0.10E+00 6.8 0.00005273 -6037.5554502636 1.77E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9361092811 0.0638907189
Core density on regular grids: 1151.9948789748 -0.0051210252
Total charge density on r-space grids: 0.0587696936
Total charge density g-space grids: 0.0587696936
3 Broy./Diag. 0.10E+00 7.8 0.00043249 -6037.5680870665 -1.26E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9361092571 0.0638907429
Core density on regular grids: 1151.9948789748 -0.0051210252
Total charge density on r-space grids: 0.0587697176
Total charge density g-space grids: 0.0587697176
4 Broy./Diag. 0.10E+00 8.2 0.00007202 -6037.5734976536 -5.41E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9361092286 0.0638907714
Core density on regular grids: 1151.9948789748 -0.0051210252
Total charge density on r-space grids: 0.0587697461
Total charge density g-space grids: 0.0587697461
5 Broy./Diag. 0.10E+00 8.8 0.00018070 -6037.5748450469 -1.35E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9361092728 0.0638907272
Core density on regular grids: 1151.9948789748 -0.0051210252
Total charge density on r-space grids: 0.0587697020
Total charge density g-space grids: 0.0587697020
6 Broy./Diag. 0.10E+00 9.6 0.00005586 -6037.5749468410 -1.02E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9361093560 0.0638906440
Core density on regular grids: 1151.9948789748 -0.0051210252
Total charge density on r-space grids: 0.0587696187
Total charge density g-space grids: 0.0587696187
7 Broy./Diag. 0.10E+00 10.5 0.00011126 -6037.5738717967 1.08E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9361093480 0.0638906520
Core density on regular grids: 1151.9948789748 -0.0051210252
Total charge density on r-space grids: 0.0587696267
Total charge density g-space grids: 0.0587696267
8 Broy./Diag. 0.10E+00 11.6 0.00001018 -6037.5740363867 -1.65E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9361093060 0.0638906940
Core density on regular grids: 1151.9948789748 -0.0051210252
Total charge density on r-space grids: 0.0587696687
Total charge density g-space grids: 0.0587696687
9 Broy./Diag. 0.10E+00 12.9 0.00004541 -6037.5747342177 -6.98E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9361093065 0.0638906935
Core density on regular grids: 1151.9948789748 -0.0051210252
Total charge density on r-space grids: 0.0587696682
Total charge density g-space grids: 0.0587696682
10 Broy./Diag. 0.10E+00 14.2 0.00000248 -6037.5749464343 -2.12E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9361093134 0.0638906866
Core density on regular grids: 1151.9948789748 -0.0051210252
Total charge density on r-space grids: 0.0587696613
Total charge density g-space grids: 0.0587696613
11 Broy./Diag. 0.10E+00 14.3 0.00001277 -6037.5748197098 1.27E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9361093146 0.0638906854
Core density on regular grids: 1151.9948789748 -0.0051210252
Total charge density on r-space grids: 0.0587696602
Total charge density g-space grids: 0.0587696602
12 Broy./Diag. 0.10E+00 14.3 0.00000286 -6037.5747443138 7.54E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9361093161 0.0638906839
Core density on regular grids: 1151.9948789748 -0.0051210252
Total charge density on r-space grids: 0.0587696587
Total charge density g-space grids: 0.0587696587
13 Broy./Diag. 0.10E+00 14.2 0.00000489 -6037.5747065354 3.78E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9361093153 0.0638906847
Core density on regular grids: 1151.9948789748 -0.0051210252
Total charge density on r-space grids: 0.0587696595
Total charge density g-space grids: 0.0587696595
14 Broy./Diag. 0.10E+00 14.3 0.00000365 -6037.5747028190 3.72E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9361093146 0.0638906854
Core density on regular grids: 1151.9948789748 -0.0051210252
Total charge density on r-space grids: 0.0587696601
Total charge density g-space grids: 0.0587696601
15 Broy./Diag. 0.10E+00 14.2 0.00000276 -6037.5747127112 -9.89E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9361093143 0.0638906857
Core density on regular grids: 1151.9948789748 -0.0051210252
Total charge density on r-space grids: 0.0587696605
Total charge density g-space grids: 0.0587696605
16 Broy./Diag. 0.10E+00 14.2 0.00000091 -6037.5747183538 -5.64E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9361093137 0.0638906863
Core density on regular grids: 1151.9948789748 -0.0051210252
Total charge density on r-space grids: 0.0587696610
Total charge density g-space grids: 0.0587696610
17 Broy./Diag. 0.10E+00 14.3 0.00000168 -6037.5747271964 -8.84E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9361093138 0.0638906862
Core density on regular grids: 1151.9948789748 -0.0051210252
Total charge density on r-space grids: 0.0587696610
Total charge density g-space grids: 0.0587696610
18 Broy./Diag. 0.10E+00 14.2 0.00000013 -6037.5747270947 1.02E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9361093142 0.0638906858
Core density on regular grids: 1151.9948789748 -0.0051210252
Total charge density on r-space grids: 0.0587696605
Total charge density g-space grids: 0.0587696605
19 Broy./Diag. 0.10E+00 14.3 0.00000064 -6037.5747184640 8.63E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9361093142 0.0638906858
Core density on regular grids: 1151.9948789748 -0.0051210252
Total charge density on r-space grids: 0.0587696605
Total charge density g-space grids: 0.0587696605
20 Broy./Diag. 0.10E+00 14.3 0.00000003 -6037.5747152016 3.26E-06
*** SCF run converged in 20 steps ***
Electronic density on regular grids: -1151.9361093142 0.0638906858
Core density on regular grids: 1151.9948789748 -0.0051210252
Total charge density on r-space grids: 0.0587696605
Total charge density g-space grids: 0.0587696605
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.71652201968027
Hartree energy: 3418.79524944506829
Exchange-correlation energy: -901.43543620744924
Electronic entropic energy: -0.02030557239226
Fermi energy: 0.04226911455386
Total energy: -6037.57471520162471
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.998227 0.001773
2 Na 1 9.000717 -0.000717
3 Na 1 8.998326 0.001674
4 Na 1 9.001582 -0.001582
5 Na 1 8.996169 0.003831
6 Na 1 9.001590 -0.001590
7 Na 1 8.995081 0.004919
8 Na 1 9.001265 -0.001265
9 Na 1 9.002061 -0.002061
10 Na 1 8.998100 0.001900
11 Na 1 9.004220 -0.004220
12 Na 1 9.000013 -0.000013
13 Na 1 9.002780 -0.002780
14 Na 1 8.994228 0.005772
15 Na 1 9.001133 -0.001133
16 Na 1 9.000180 -0.000180
17 Na 1 8.997266 0.002734
18 Na 1 9.001555 -0.001555
19 Na 1 8.998991 0.001009
20 Na 1 8.999466 0.000534
21 Na 1 9.001910 -0.001910
22 Na 1 8.996546 0.003454
23 Na 1 8.996373 0.003627
24 Na 1 9.003649 -0.003649
25 Na 1 8.998736 0.001264
26 Na 1 9.002462 -0.002462
27 Na 1 8.997469 0.002531
28 Na 1 9.000322 -0.000322
29 Na 1 8.998038 0.001962
30 Na 1 8.999401 0.000599
31 Na 1 8.998165 0.001835
32 Na 1 8.999600 0.000400
33 Na 1 8.999106 0.000894
34 Na 1 8.995284 0.004716
35 Na 1 8.998204 0.001796
36 Na 1 8.997815 0.002185
37 Na 1 9.000352 -0.000352
38 Na 1 8.997710 0.002290
39 Na 1 9.002783 -0.002783
40 Na 1 8.997311 0.002689
41 Na 1 8.998923 0.001077
42 Na 1 9.002376 -0.002376
43 Na 1 9.001505 -0.001505
44 Na 1 9.001427 -0.001427
45 Na 1 8.999962 0.000038
46 Na 1 9.000686 -0.000686
47 Na 1 8.998568 0.001432
48 Na 1 9.003130 -0.003130
49 Na 1 8.996789 0.003211
50 Na 1 8.999180 0.000820
51 Na 1 9.003693 -0.003693
52 Na 1 8.999160 0.000840
53 Na 1 9.002138 -0.002138
54 Na 1 8.998004 0.001996
55 Na 1 9.001585 -0.001585
56 Na 1 9.001084 -0.001084
57 Na 1 9.003635 -0.003635
58 Na 1 9.000655 -0.000655
59 Na 1 8.999131 0.000869
60 Na 1 8.999941 0.000059
61 Na 1 9.001582 -0.001582
62 Na 1 8.999631 0.000369
63 Na 1 9.002606 -0.002606
64 Na 1 8.995655 0.004345
65 Na 1 9.001740 -0.001740
66 Na 1 8.999660 0.000340
67 Na 1 9.000306 -0.000306
68 Na 1 8.999867 0.000133
69 Na 1 8.998550 0.001450
70 Na 1 8.999517 0.000483
71 Na 1 9.005154 -0.005154
72 Na 1 8.997320 0.002680
73 Na 1 9.003339 -0.003339
74 Na 1 9.000359 -0.000359
75 Na 1 9.000001 -0.000001
76 Na 1 9.002553 -0.002553
77 Na 1 8.997571 0.002429
78 Na 1 9.001860 -0.001860
79 Na 1 9.001388 -0.001388
80 Na 1 9.002248 -0.002248
81 Na 1 8.998955 0.001045
82 Na 1 8.996358 0.003642
83 Na 1 8.999698 0.000302
84 Na 1 8.999753 0.000247
85 Na 1 8.997111 0.002889
86 Na 1 8.999290 0.000710
87 Na 1 8.999159 0.000841
88 Na 1 8.999368 0.000632
89 Na 1 8.997986 0.002014
90 Na 1 9.002119 -0.002119
91 Na 1 8.999107 0.000893
92 Na 1 9.002198 -0.002198
93 Na 1 8.999492 0.000508
94 Na 1 9.000895 -0.000895
95 Na 1 9.000836 -0.000836
96 Na 1 8.996735 0.003265
97 Na 1 9.002738 -0.002738
98 Na 1 8.999223 0.000777
99 Na 1 8.996538 0.003462
100 Na 1 9.000901 -0.000901
101 Na 1 8.999036 0.000964
102 Na 1 9.001456 -0.001456
103 Na 1 8.998635 0.001365
104 Na 1 8.998556 0.001444
105 Na 1 9.004291 -0.004291
106 Na 1 8.995463 0.004537
107 Na 1 9.001912 -0.001912
108 Na 1 9.000655 -0.000655
109 Na 1 8.998263 0.001737
110 Na 1 8.997329 0.002671
111 Na 1 9.004384 -0.004384
112 Na 1 9.000244 -0.000244
113 Na 1 8.997988 0.002012
114 Na 1 9.001056 -0.001056
115 Na 1 9.001441 -0.001441
116 Na 1 9.001114 -0.001114
117 Na 1 9.002246 -0.002246
118 Na 1 9.000724 -0.000724
119 Na 1 9.000845 -0.000845
120 Na 1 9.001626 -0.001626
121 Na 1 9.000767 -0.000767
122 Na 1 9.001707 -0.001707
123 Na 1 9.001630 -0.001630
124 Na 1 9.001819 -0.001819
125 Na 1 9.001594 -0.001594
126 Na 1 8.998344 0.001656
127 Na 1 9.003402 -0.003402
128 Na 1 8.998350 0.001650
# Total charge 1152.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.005 -0.005
2 Na 1 9.000 9.003 -0.003
3 Na 1 9.000 9.003 -0.003
4 Na 1 9.000 9.004 -0.004
5 Na 1 9.000 9.005 -0.005
6 Na 1 9.000 9.004 -0.004
7 Na 1 9.000 9.005 -0.005
8 Na 1 9.000 9.003 -0.003
9 Na 1 9.000 9.004 -0.004
10 Na 1 9.000 9.004 -0.004
11 Na 1 9.000 9.002 -0.002
12 Na 1 9.000 9.003 -0.003
13 Na 1 9.000 9.003 -0.003
14 Na 1 9.000 9.004 -0.004
15 Na 1 9.000 9.003 -0.003
16 Na 1 9.000 9.004 -0.004
17 Na 1 9.000 9.005 -0.005
18 Na 1 9.000 9.003 -0.003
19 Na 1 9.000 9.003 -0.003
20 Na 1 9.000 9.004 -0.004
21 Na 1 9.000 9.004 -0.004
22 Na 1 9.000 9.004 -0.004
23 Na 1 9.000 9.005 -0.005
24 Na 1 9.000 9.003 -0.003
25 Na 1 9.000 9.004 -0.004
26 Na 1 9.000 9.003 -0.003
27 Na 1 9.000 9.004 -0.004
28 Na 1 9.000 9.004 -0.004
29 Na 1 9.000 9.004 -0.004
30 Na 1 9.000 9.004 -0.004
31 Na 1 9.000 9.004 -0.004
32 Na 1 9.000 9.003 -0.003
33 Na 1 9.000 9.004 -0.004
34 Na 1 9.000 9.005 -0.005
35 Na 1 9.000 9.005 -0.005
36 Na 1 9.000 9.003 -0.003
37 Na 1 9.000 9.004 -0.004
38 Na 1 9.000 9.004 -0.004
39 Na 1 9.000 9.003 -0.003
40 Na 1 9.000 9.004 -0.004
41 Na 1 9.000 9.003 -0.003
42 Na 1 9.000 9.003 -0.003
43 Na 1 9.000 9.002 -0.002
44 Na 1 9.000 9.003 -0.003
45 Na 1 9.000 9.004 -0.004
46 Na 1 9.000 9.003 -0.003
47 Na 1 9.000 9.003 -0.003
48 Na 1 9.000 9.002 -0.002
49 Na 1 9.000 9.004 -0.004
50 Na 1 9.000 9.003 -0.003
51 Na 1 9.000 9.003 -0.003
52 Na 1 9.000 9.004 -0.004
53 Na 1 9.000 9.003 -0.003
54 Na 1 9.000 9.004 -0.004
55 Na 1 9.000 9.004 -0.004
56 Na 1 9.000 9.003 -0.003
57 Na 1 9.000 9.002 -0.002
58 Na 1 9.000 9.004 -0.004
59 Na 1 9.000 9.002 -0.002
60 Na 1 9.000 9.004 -0.004
61 Na 1 9.000 9.003 -0.003
62 Na 1 9.000 9.002 -0.002
63 Na 1 9.000 9.002 -0.002
64 Na 1 9.000 9.004 -0.004
65 Na 1 9.000 9.005 -0.005
66 Na 1 9.000 9.003 -0.003
67 Na 1 9.000 9.004 -0.004
68 Na 1 9.000 9.004 -0.004
69 Na 1 9.000 9.004 -0.004
70 Na 1 9.000 9.004 -0.004
71 Na 1 9.000 9.004 -0.004
72 Na 1 9.000 9.003 -0.003
73 Na 1 9.000 9.003 -0.003
74 Na 1 9.000 9.004 -0.004
75 Na 1 9.000 9.003 -0.003
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.005 -0.005
78 Na 1 9.000 9.003 -0.003
79 Na 1 9.000 9.003 -0.003
80 Na 1 9.000 9.002 -0.002
81 Na 1 9.000 9.005 -0.005
82 Na 1 9.000 9.004 -0.004
83 Na 1 9.000 9.005 -0.005
84 Na 1 9.000 9.003 -0.003
85 Na 1 9.000 9.004 -0.004
86 Na 1 9.000 9.004 -0.004
87 Na 1 9.000 9.004 -0.004
88 Na 1 9.000 9.004 -0.004
89 Na 1 9.000 9.004 -0.004
90 Na 1 9.000 9.003 -0.003
91 Na 1 9.000 9.003 -0.003
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.004 -0.004
94 Na 1 9.000 9.003 -0.003
95 Na 1 9.000 9.003 -0.003
96 Na 1 9.000 9.004 -0.004
97 Na 1 9.000 9.003 -0.003
98 Na 1 9.000 9.004 -0.004
99 Na 1 9.000 9.004 -0.004
100 Na 1 9.000 9.003 -0.003
101 Na 1 9.000 9.004 -0.004
102 Na 1 9.000 9.003 -0.003
103 Na 1 9.000 9.003 -0.003
104 Na 1 9.000 9.004 -0.004
105 Na 1 9.000 9.003 -0.003
106 Na 1 9.000 9.005 -0.005
107 Na 1 9.000 9.003 -0.003
108 Na 1 9.000 9.003 -0.003
109 Na 1 9.000 9.004 -0.004
110 Na 1 9.000 9.004 -0.004
111 Na 1 9.000 9.002 -0.002
112 Na 1 9.000 9.003 -0.003
113 Na 1 9.000 9.004 -0.004
114 Na 1 9.000 9.004 -0.004
115 Na 1 9.000 9.003 -0.003
116 Na 1 9.000 9.004 -0.004
117 Na 1 9.000 9.002 -0.002
118 Na 1 9.000 9.004 -0.004
119 Na 1 9.000 9.003 -0.003
120 Na 1 9.000 9.003 -0.003
121 Na 1 9.000 9.003 -0.003
122 Na 1 9.000 9.003 -0.003
123 Na 1 9.000 9.003 -0.003
124 Na 1 9.000 9.003 -0.003
125 Na 1 9.000 9.003 -0.003
126 Na 1 9.000 9.003 -0.003
127 Na 1 9.000 9.002 -0.002
128 Na 1 9.000 9.004 -0.004
Total Charge -0.450
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9361093141 0.0638906859
Core density on regular grids: 1151.9948789748 -0.0051210252
Total charge density on r-space grids: 0.0587696607
Total charge density g-space grids: 0.0587696607
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.574718581945490
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na -0.00284765 -0.00058742 -0.00353618
2 1 Na 0.00229186 -0.00334649 -0.00313468
3 1 Na -0.00257801 -0.00154235 -0.00013760
4 1 Na 0.00453403 0.00161344 0.00097594
5 1 Na -0.00374296 -0.00167800 0.00345403
6 1 Na 0.00140026 -0.00166627 -0.00224603
7 1 Na 0.00453894 -0.00210800 0.00034123
8 1 Na 0.00232626 0.00045438 -0.00219379
9 1 Na 0.00054181 0.00007083 -0.00024967
10 1 Na -0.00414168 0.00452651 -0.00247929
11 1 Na -0.00282807 -0.00332187 -0.00178649
12 1 Na 0.00120070 -0.00339680 -0.00157517
13 1 Na 0.00484208 0.00277872 0.00088110
14 1 Na -0.00158784 -0.00437373 -0.00022697
15 1 Na -0.00438180 -0.00426898 0.00445225
16 1 Na -0.00481871 0.00182491 0.00260883
17 1 Na -0.00427747 0.00164131 -0.00058695
18 1 Na -0.00359701 0.00234017 0.00256097
19 1 Na 0.00225525 0.00445731 -0.00434423
20 1 Na -0.00191434 0.00003275 0.00213276
21 1 Na 0.00221880 0.00507520 0.00476681
22 1 Na 0.00021003 0.00439564 -0.00352239
23 1 Na -0.00207128 0.00416194 -0.00288984
24 1 Na -0.00161191 -0.00511911 0.00371539
25 1 Na 0.00031177 0.00059898 -0.00166815
26 1 Na -0.00226486 -0.00057482 -0.00166305
27 1 Na 0.00214814 0.00219812 0.00220426
28 1 Na 0.00286784 0.00425849 0.00445965
29 1 Na 0.00371012 0.00558788 0.00183804
30 1 Na 0.00082976 0.00436433 -0.00382840
31 1 Na -0.00419281 -0.00185062 -0.00017542
32 1 Na -0.00169964 0.00158499 -0.00071308
33 1 Na 0.00439243 -0.00105140 -0.00109396
34 1 Na 0.00284501 -0.00065393 -0.00141385
35 1 Na -0.00402179 0.00116389 -0.00164045
36 1 Na 0.00085091 0.00037542 0.00361213
37 1 Na 0.00350897 0.00047825 -0.00282338
38 1 Na -0.00319491 -0.00398591 0.00173478
39 1 Na 0.00475372 -0.00398988 0.00491279
40 1 Na 0.00211253 0.00519906 0.00361166
41 1 Na 0.00371542 0.00372771 0.00322465
42 1 Na -0.00265205 0.00019710 -0.00248511
43 1 Na -0.00216969 -0.00314047 -0.00286216
44 1 Na 0.00346231 -0.00227586 0.00531424
45 1 Na 0.00322626 0.00268864 0.00544734
46 1 Na -0.00405785 -0.00273619 -0.00056220
47 1 Na 0.00186663 0.00335554 0.00484253
48 1 Na 0.00233190 -0.00244514 0.00431596
49 1 Na 0.00239104 -0.00445183 -0.00298580
50 1 Na 0.00158460 -0.00284941 0.00285082
51 1 Na 0.00206960 0.00494331 0.00519661
52 1 Na -0.00093916 -0.00009251 -0.00091789
53 1 Na 0.00201801 0.00385337 -0.00003823
54 1 Na 0.00444161 0.00408592 0.00328846
55 1 Na 0.00246195 -0.00428606 0.00298301
56 1 Na -0.00102946 -0.00075370 -0.00532882
57 1 Na -0.00127244 0.00544243 -0.00227292
58 1 Na -0.00388642 -0.00337137 -0.00187846
59 1 Na 0.00406249 0.00487737 -0.00184319
60 1 Na 0.00294589 -0.00351058 -0.00353632
61 1 Na -0.00236818 0.00080655 -0.00038187
62 1 Na 0.00219021 -0.00013972 0.00352169
63 1 Na -0.00455412 0.00331043 -0.00381482
64 1 Na -0.00009372 -0.00121963 0.00051392
65 1 Na -0.00074830 0.00006459 0.00165807
66 1 Na 0.00383509 -0.00122550 -0.00158806
67 1 Na -0.00139659 0.00102032 -0.00122744
68 1 Na -0.00171803 0.00084994 -0.00271503
69 1 Na 0.00234663 0.00360089 0.00360051
70 1 Na -0.00038326 0.00286221 -0.00356363
71 1 Na 0.00101054 0.00023069 0.00324993
72 1 Na 0.00506144 -0.00085138 -0.00292229
73 1 Na 0.00142249 0.00294253 0.00154575
74 1 Na -0.00230055 -0.00226607 -0.00104313
75 1 Na -0.00107782 -0.00230072 -0.00269720
76 1 Na -0.00171348 0.00343916 -0.00324745
77 1 Na -0.00034504 0.00199063 -0.00430570
78 1 Na -0.00274810 0.00384706 0.00182014
79 1 Na 0.00269428 -0.00398739 0.00030410
80 1 Na 0.00358362 0.00480752 -0.00290201
81 1 Na -0.00255006 0.00047798 -0.00416221
82 1 Na 0.00406093 0.00253186 -0.00033109
83 1 Na -0.00576946 0.00364230 0.00530618
84 1 Na -0.00256954 -0.00147306 0.00035863
85 1 Na 0.00003308 -0.00323587 -0.00261689
86 1 Na -0.00379458 0.00199228 -0.00037085
87 1 Na 0.00585441 -0.00316537 0.00572368
88 1 Na 0.00023177 -0.00177225 0.00132700
89 1 Na -0.00336508 -0.00120719 0.00029028
90 1 Na -0.00451671 0.00162986 -0.00385499
91 1 Na -0.00186738 0.00415043 0.00037733
92 1 Na 0.00190797 0.00372308 0.00414450
93 1 Na -0.00349294 0.00450791 0.00479390
94 1 Na -0.00392178 0.00100506 -0.00070665
95 1 Na -0.00000101 0.00338665 -0.00157766
96 1 Na 0.00302472 0.00330014 -0.00518871
97 1 Na 0.00073732 0.00233804 0.00211683
98 1 Na 0.00253905 0.00075474 -0.00075893
99 1 Na 0.00524888 0.00200684 0.00509078
100 1 Na 0.00412055 -0.00081040 0.00384974
101 1 Na 0.00039014 -0.00073374 -0.00294528
102 1 Na -0.00057334 -0.00157001 -0.00352242
103 1 Na 0.00321527 0.00045459 -0.00364880
104 1 Na 0.00321107 -0.00366790 0.00462348
105 1 Na 0.00099312 0.00011369 0.00454313
106 1 Na 0.00287010 0.00219967 -0.00250571
107 1 Na -0.00015551 -0.00466629 -0.00217988
108 1 Na 0.00247636 -0.00046987 -0.00478815
109 1 Na 0.00579988 0.00470591 0.00106633
110 1 Na -0.00119874 -0.00296289 -0.00100470
111 1 Na -0.00051989 0.00130604 -0.00281251
112 1 Na -0.00206736 -0.00169603 0.00051215
113 1 Na -0.00151021 -0.00173168 -0.00431026
114 1 Na 0.00282878 -0.00509210 -0.00027884
115 1 Na -0.00428630 -0.00051463 -0.00436231
116 1 Na 0.00068825 0.00513493 0.00180350
117 1 Na 0.00462493 0.00031732 -0.00345899
118 1 Na 0.00125854 0.00026686 0.00328244
119 1 Na 0.00500147 0.00128533 0.00304881
120 1 Na -0.00232555 -0.00109562 0.00257849
121 1 Na 0.00252360 -0.00313655 0.00206633
122 1 Na 0.00501055 -0.00085810 0.00263529
123 1 Na 0.00409669 -0.00070447 -0.00406487
124 1 Na 0.00237321 -0.00443964 -0.00162223
125 1 Na -0.00096569 0.00320278 -0.00198342
126 1 Na -0.00117349 -0.00312079 -0.00123240
127 1 Na -0.00039329 0.00167024 0.00051056
128 1 Na 0.00256564 -0.00462743 0.00324630
SUM OF ATOMIC FORCES 0.05285462 0.04005999 0.00189851 0.06634771
Centre of mass motion (COM): x = 0.0000060510
y = 0.0000050917
z = 0.0000042569
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 14
TIME [fs] = 7.000000
CONSERVED QUANTITY [hartree] = -0.603736101133E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 248.69 262.44
ENERGY DRIFT PER ATOM [K] = 0.157527673279E+01 -0.516747943879E+00
POTENTIAL ENERGY[hartree] = -0.603757471858E+04 -0.603756509603E+04
KINETIC ENERGY [hartree] = 0.205888757908E+00 0.199035032283E+00
TEMPERATURE [K] = 341.283 329.922
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4224
Total number of matrix elements: 342144
Average number of particle pairs: 66
Maximum number of particle pairs: 84
Average number of matrix element: 5346
Maximum number of matrix elements: 6804
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4032
Percentage non-zero blocks: 48.84
Average number of blocks per CPU: 63
Maximum number of blocks per CPU: 76
Average number of matrix elements per CPU: 5113
Maximum number of matrix elements per CPU: 6166
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9366287889 0.0633712111
Core density on regular grids: 1151.9948761569 -0.0051238431
Total charge density on r-space grids: 0.0582473681
Total charge density g-space grids: 0.0582473681
1 Broy./Diag. 0.10E+00 4.7 0.00657154 -6037.5735113197 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9366287164 0.0633712836
Core density on regular grids: 1151.9948761569 -0.0051238431
Total charge density on r-space grids: 0.0582474405
Total charge density g-space grids: 0.0582474405
2 Broy./Diag. 0.10E+00 6.9 0.00005512 -6037.5572568712 1.63E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9366280869 0.0633719131
Core density on regular grids: 1151.9948761569 -0.0051238431
Total charge density on r-space grids: 0.0582480700
Total charge density g-space grids: 0.0582480700
3 Broy./Diag. 0.10E+00 7.8 0.00045244 -6037.5689431562 -1.17E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9366280611 0.0633719389
Core density on regular grids: 1151.9948761569 -0.0051238431
Total charge density on r-space grids: 0.0582480958
Total charge density g-space grids: 0.0582480958
4 Broy./Diag. 0.10E+00 8.2 0.00007350 -6037.5739366368 -4.99E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9366280289 0.0633719711
Core density on regular grids: 1151.9948761569 -0.0051238431
Total charge density on r-space grids: 0.0582481280
Total charge density g-space grids: 0.0582481280
5 Broy./Diag. 0.10E+00 8.8 0.00018782 -6037.5751558502 -1.22E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9366280740 0.0633719260
Core density on regular grids: 1151.9948761569 -0.0051238431
Total charge density on r-space grids: 0.0582480829
Total charge density g-space grids: 0.0582480829
6 Broy./Diag. 0.10E+00 9.6 0.00005996 -6037.5752702330 -1.14E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9366281573 0.0633718427
Core density on regular grids: 1151.9948761569 -0.0051238431
Total charge density on r-space grids: 0.0582479996
Total charge density g-space grids: 0.0582479996
7 Broy./Diag. 0.10E+00 10.5 0.00011621 -6037.5743485288 9.22E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9366281496 0.0633718504
Core density on regular grids: 1151.9948761569 -0.0051238431
Total charge density on r-space grids: 0.0582480073
Total charge density g-space grids: 0.0582480073
8 Broy./Diag. 0.10E+00 11.6 0.00001052 -6037.5745379561 -1.89E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9366281097 0.0633718903
Core density on regular grids: 1151.9948761569 -0.0051238431
Total charge density on r-space grids: 0.0582480472
Total charge density g-space grids: 0.0582480472
9 Broy./Diag. 0.10E+00 12.8 0.00004565 -6037.5751708639 -6.33E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9366281101 0.0633718899
Core density on regular grids: 1151.9948761569 -0.0051238431
Total charge density on r-space grids: 0.0582480468
Total charge density g-space grids: 0.0582480468
10 Broy./Diag. 0.10E+00 14.2 0.00000261 -6037.5753705820 -2.00E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9366281160 0.0633718840
Core density on regular grids: 1151.9948761569 -0.0051238431
Total charge density on r-space grids: 0.0582480409
Total charge density g-space grids: 0.0582480409
11 Broy./Diag. 0.10E+00 14.2 0.00001366 -6037.5752616922 1.09E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9366281173 0.0633718827
Core density on regular grids: 1151.9948761569 -0.0051238431
Total charge density on r-space grids: 0.0582480396
Total charge density g-space grids: 0.0582480396
12 Broy./Diag. 0.10E+00 14.2 0.00000308 -6037.5751934950 6.82E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9366281189 0.0633718811
Core density on regular grids: 1151.9948761569 -0.0051238431
Total charge density on r-space grids: 0.0582480380
Total charge density g-space grids: 0.0582480380
13 Broy./Diag. 0.10E+00 14.2 0.00000495 -6037.5751566785 3.68E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9366281182 0.0633718818
Core density on regular grids: 1151.9948761569 -0.0051238431
Total charge density on r-space grids: 0.0582480387
Total charge density g-space grids: 0.0582480387
14 Broy./Diag. 0.10E+00 14.2 0.00000363 -6037.5751516146 5.06E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9366281177 0.0633718823
Core density on regular grids: 1151.9948761569 -0.0051238431
Total charge density on r-space grids: 0.0582480392
Total charge density g-space grids: 0.0582480392
15 Broy./Diag. 0.10E+00 14.2 0.00000279 -6037.5751593514 -7.74E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9366281173 0.0633718827
Core density on regular grids: 1151.9948761569 -0.0051238431
Total charge density on r-space grids: 0.0582480396
Total charge density g-space grids: 0.0582480396
16 Broy./Diag. 0.10E+00 14.2 0.00000090 -6037.5751638317 -4.48E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9366281167 0.0633718833
Core density on regular grids: 1151.9948761569 -0.0051238431
Total charge density on r-space grids: 0.0582480402
Total charge density g-space grids: 0.0582480402
17 Broy./Diag. 0.10E+00 14.3 0.00000176 -6037.5751721120 -8.28E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9366281168 0.0633718832
Core density on regular grids: 1151.9948761569 -0.0051238431
Total charge density on r-space grids: 0.0582480401
Total charge density g-space grids: 0.0582480401
18 Broy./Diag. 0.10E+00 14.2 0.00000012 -6037.5751718998 2.12E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9366281172 0.0633718828
Core density on regular grids: 1151.9948761569 -0.0051238431
Total charge density on r-space grids: 0.0582480397
Total charge density g-space grids: 0.0582480397
19 Broy./Diag. 0.10E+00 14.2 0.00000064 -6037.5751638462 8.05E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9366281172 0.0633718828
Core density on regular grids: 1151.9948761569 -0.0051238431
Total charge density on r-space grids: 0.0582480397
Total charge density g-space grids: 0.0582480397
20 Broy./Diag. 0.10E+00 14.2 0.00000003 -6037.5751606876 3.16E-06
*** SCF run converged in 20 steps ***
Electronic density on regular grids: -1151.9366281172 0.0633718828
Core density on regular grids: 1151.9948761569 -0.0051238431
Total charge density on r-space grids: 0.0582480397
Total charge density g-space grids: 0.0582480397
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.71789658031230
Hartree energy: 3418.79410190565613
Exchange-correlation energy: -901.43614462625715
Electronic entropic energy: -0.02026966077563
Fermi energy: 0.04226630632338
Total energy: -6037.57516068760651
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.998119 0.001881
2 Na 1 9.000760 -0.000760
3 Na 1 8.998228 0.001772
4 Na 1 9.001751 -0.001751
5 Na 1 8.995961 0.004039
6 Na 1 9.001687 -0.001687
7 Na 1 8.994746 0.005254
8 Na 1 9.001400 -0.001400
9 Na 1 9.002175 -0.002175
10 Na 1 8.998002 0.001998
11 Na 1 9.004569 -0.004569
12 Na 1 9.000023 -0.000023
13 Na 1 9.002987 -0.002987
14 Na 1 8.993741 0.006259
15 Na 1 9.001249 -0.001249
16 Na 1 9.000235 -0.000235
17 Na 1 8.997046 0.002954
18 Na 1 9.001641 -0.001641
19 Na 1 8.998846 0.001154
20 Na 1 8.999411 0.000589
21 Na 1 9.002120 -0.002120
22 Na 1 8.996234 0.003766
23 Na 1 8.996142 0.003858
24 Na 1 9.004008 -0.004008
25 Na 1 8.998680 0.001320
26 Na 1 9.002649 -0.002649
27 Na 1 8.997301 0.002699
28 Na 1 9.000273 -0.000273
29 Na 1 8.997861 0.002139
30 Na 1 8.999375 0.000625
31 Na 1 8.998046 0.001954
32 Na 1 8.999557 0.000443
33 Na 1 8.999056 0.000944
34 Na 1 8.994898 0.005102
35 Na 1 8.998127 0.001873
36 Na 1 8.997613 0.002387
37 Na 1 9.000413 -0.000413
38 Na 1 8.997548 0.002452
39 Na 1 9.002947 -0.002947
40 Na 1 8.997114 0.002886
41 Na 1 8.998707 0.001293
42 Na 1 9.002538 -0.002538
43 Na 1 9.001609 -0.001609
44 Na 1 9.001459 -0.001459
45 Na 1 8.999993 0.000007
46 Na 1 9.000690 -0.000690
47 Na 1 8.998462 0.001538
48 Na 1 9.003327 -0.003327
49 Na 1 8.996575 0.003425
50 Na 1 8.999027 0.000973
51 Na 1 9.003934 -0.003934
52 Na 1 8.999092 0.000908
53 Na 1 9.002347 -0.002347
54 Na 1 8.997822 0.002178
55 Na 1 9.001781 -0.001781
56 Na 1 9.001130 -0.001130
57 Na 1 9.003939 -0.003939
58 Na 1 9.000750 -0.000750
59 Na 1 8.999095 0.000905
60 Na 1 8.999895 0.000105
61 Na 1 9.001703 -0.001703
62 Na 1 8.999561 0.000439
63 Na 1 9.002731 -0.002731
64 Na 1 8.995308 0.004692
65 Na 1 9.001903 -0.001903
66 Na 1 8.999643 0.000357
67 Na 1 9.000409 -0.000409
68 Na 1 8.999908 0.000092
69 Na 1 8.998422 0.001578
70 Na 1 8.999569 0.000431
71 Na 1 9.005628 -0.005628
72 Na 1 8.997066 0.002934
73 Na 1 9.003604 -0.003604
74 Na 1 9.000380 -0.000380
75 Na 1 8.999996 0.000004
76 Na 1 9.002781 -0.002781
77 Na 1 8.997474 0.002526
78 Na 1 9.002031 -0.002031
79 Na 1 9.001495 -0.001495
80 Na 1 9.002346 -0.002346
81 Na 1 8.998969 0.001031
82 Na 1 8.996066 0.003934
83 Na 1 8.999684 0.000316
84 Na 1 8.999784 0.000216
85 Na 1 8.996853 0.003147
86 Na 1 8.999239 0.000761
87 Na 1 8.999120 0.000880
88 Na 1 8.999313 0.000687
89 Na 1 8.997897 0.002103
90 Na 1 9.002217 -0.002217
91 Na 1 8.999040 0.000960
92 Na 1 9.002351 -0.002351
93 Na 1 8.999480 0.000520
94 Na 1 9.000941 -0.000941
95 Na 1 9.000906 -0.000906
96 Na 1 8.996463 0.003537
97 Na 1 9.003004 -0.003004
98 Na 1 8.999136 0.000864
99 Na 1 8.996274 0.003726
100 Na 1 9.000886 -0.000886
101 Na 1 8.998943 0.001057
102 Na 1 9.001563 -0.001563
103 Na 1 8.998506 0.001494
104 Na 1 8.998400 0.001600
105 Na 1 9.004699 -0.004699
106 Na 1 8.995084 0.004916
107 Na 1 9.002061 -0.002061
108 Na 1 9.000685 -0.000685
109 Na 1 8.998065 0.001935
110 Na 1 8.997148 0.002852
111 Na 1 9.004661 -0.004661
112 Na 1 9.000295 -0.000295
113 Na 1 8.997911 0.002089
114 Na 1 9.001124 -0.001124
115 Na 1 9.001583 -0.001583
116 Na 1 9.001222 -0.001222
117 Na 1 9.002300 -0.002300
118 Na 1 9.000783 -0.000783
119 Na 1 9.000909 -0.000909
120 Na 1 9.001697 -0.001697
121 Na 1 9.000809 -0.000809
122 Na 1 9.001815 -0.001815
123 Na 1 9.001710 -0.001710
124 Na 1 9.001973 -0.001973
125 Na 1 9.001663 -0.001663
126 Na 1 8.998227 0.001773
127 Na 1 9.003683 -0.003683
128 Na 1 8.998188 0.001812
# Total charge 1152.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.005 -0.005
2 Na 1 9.000 9.003 -0.003
3 Na 1 9.000 9.003 -0.003
4 Na 1 9.000 9.004 -0.004
5 Na 1 9.000 9.005 -0.005
6 Na 1 9.000 9.004 -0.004
7 Na 1 9.000 9.005 -0.005
8 Na 1 9.000 9.003 -0.003
9 Na 1 9.000 9.004 -0.004
10 Na 1 9.000 9.004 -0.004
11 Na 1 9.000 9.002 -0.002
12 Na 1 9.000 9.003 -0.003
13 Na 1 9.000 9.003 -0.003
14 Na 1 9.000 9.005 -0.005
15 Na 1 9.000 9.003 -0.003
16 Na 1 9.000 9.004 -0.004
17 Na 1 9.000 9.005 -0.005
18 Na 1 9.000 9.003 -0.003
19 Na 1 9.000 9.003 -0.003
20 Na 1 9.000 9.004 -0.004
21 Na 1 9.000 9.004 -0.004
22 Na 1 9.000 9.005 -0.005
23 Na 1 9.000 9.005 -0.005
24 Na 1 9.000 9.003 -0.003
25 Na 1 9.000 9.004 -0.004
26 Na 1 9.000 9.003 -0.003
27 Na 1 9.000 9.004 -0.004
28 Na 1 9.000 9.004 -0.004
29 Na 1 9.000 9.004 -0.004
30 Na 1 9.000 9.004 -0.004
31 Na 1 9.000 9.004 -0.004
32 Na 1 9.000 9.003 -0.003
33 Na 1 9.000 9.004 -0.004
34 Na 1 9.000 9.005 -0.005
35 Na 1 9.000 9.005 -0.005
36 Na 1 9.000 9.003 -0.003
37 Na 1 9.000 9.004 -0.004
38 Na 1 9.000 9.004 -0.004
39 Na 1 9.000 9.002 -0.002
40 Na 1 9.000 9.004 -0.004
41 Na 1 9.000 9.003 -0.003
42 Na 1 9.000 9.003 -0.003
43 Na 1 9.000 9.002 -0.002
44 Na 1 9.000 9.003 -0.003
45 Na 1 9.000 9.004 -0.004
46 Na 1 9.000 9.003 -0.003
47 Na 1 9.000 9.003 -0.003
48 Na 1 9.000 9.002 -0.002
49 Na 1 9.000 9.004 -0.004
50 Na 1 9.000 9.003 -0.003
51 Na 1 9.000 9.003 -0.003
52 Na 1 9.000 9.004 -0.004
53 Na 1 9.000 9.003 -0.003
54 Na 1 9.000 9.004 -0.004
55 Na 1 9.000 9.004 -0.004
56 Na 1 9.000 9.003 -0.003
57 Na 1 9.000 9.001 -0.001
58 Na 1 9.000 9.004 -0.004
59 Na 1 9.000 9.002 -0.002
60 Na 1 9.000 9.004 -0.004
61 Na 1 9.000 9.003 -0.003
62 Na 1 9.000 9.002 -0.002
63 Na 1 9.000 9.002 -0.002
64 Na 1 9.000 9.004 -0.004
65 Na 1 9.000 9.005 -0.005
66 Na 1 9.000 9.003 -0.003
67 Na 1 9.000 9.004 -0.004
68 Na 1 9.000 9.004 -0.004
69 Na 1 9.000 9.004 -0.004
70 Na 1 9.000 9.004 -0.004
71 Na 1 9.000 9.004 -0.004
72 Na 1 9.000 9.003 -0.003
73 Na 1 9.000 9.003 -0.003
74 Na 1 9.000 9.004 -0.004
75 Na 1 9.000 9.003 -0.003
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.005 -0.005
78 Na 1 9.000 9.003 -0.003
79 Na 1 9.000 9.003 -0.003
80 Na 1 9.000 9.002 -0.002
81 Na 1 9.000 9.005 -0.005
82 Na 1 9.000 9.004 -0.004
83 Na 1 9.000 9.005 -0.005
84 Na 1 9.000 9.003 -0.003
85 Na 1 9.000 9.004 -0.004
86 Na 1 9.000 9.004 -0.004
87 Na 1 9.000 9.004 -0.004
88 Na 1 9.000 9.004 -0.004
89 Na 1 9.000 9.004 -0.004
90 Na 1 9.000 9.003 -0.003
91 Na 1 9.000 9.003 -0.003
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.004 -0.004
94 Na 1 9.000 9.003 -0.003
95 Na 1 9.000 9.003 -0.003
96 Na 1 9.000 9.004 -0.004
97 Na 1 9.000 9.003 -0.003
98 Na 1 9.000 9.004 -0.004
99 Na 1 9.000 9.004 -0.004
100 Na 1 9.000 9.003 -0.003
101 Na 1 9.000 9.005 -0.005
102 Na 1 9.000 9.003 -0.003
103 Na 1 9.000 9.003 -0.003
104 Na 1 9.000 9.004 -0.004
105 Na 1 9.000 9.003 -0.003
106 Na 1 9.000 9.005 -0.005
107 Na 1 9.000 9.003 -0.003
108 Na 1 9.000 9.003 -0.003
109 Na 1 9.000 9.004 -0.004
110 Na 1 9.000 9.004 -0.004
111 Na 1 9.000 9.002 -0.002
112 Na 1 9.000 9.003 -0.003
113 Na 1 9.000 9.004 -0.004
114 Na 1 9.000 9.004 -0.004
115 Na 1 9.000 9.003 -0.003
116 Na 1 9.000 9.004 -0.004
117 Na 1 9.000 9.002 -0.002
118 Na 1 9.000 9.004 -0.004
119 Na 1 9.000 9.003 -0.003
120 Na 1 9.000 9.003 -0.003
121 Na 1 9.000 9.003 -0.003
122 Na 1 9.000 9.003 -0.003
123 Na 1 9.000 9.003 -0.003
124 Na 1 9.000 9.003 -0.003
125 Na 1 9.000 9.003 -0.003
126 Na 1 9.000 9.003 -0.003
127 Na 1 9.000 9.002 -0.002
128 Na 1 9.000 9.004 -0.004
Total Charge -0.451
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9366281171 0.0633718829
Core density on regular grids: 1151.9948761569 -0.0051238431
Total charge density on r-space grids: 0.0582480399
Total charge density g-space grids: 0.0582480399
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.575163815134147
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na -0.00341198 -0.00020876 -0.00342563
2 1 Na 0.00203259 -0.00313726 -0.00291996
3 1 Na -0.00235224 -0.00124146 0.00026043
4 1 Na 0.00376744 0.00205155 0.00062629
5 1 Na 0.00527060 -0.00137690 0.00332375
6 1 Na 0.00112098 -0.00138911 -0.00272594
7 1 Na 0.00442189 -0.00182952 -0.00002410
8 1 Na 0.00286044 0.00089822 -0.00194196
9 1 Na 0.00095587 -0.00030213 0.00011477
10 1 Na -0.00389586 0.00370040 -0.00218965
11 1 Na -0.00264808 -0.00393015 -0.00151360
12 1 Na 0.00087887 -0.00323605 -0.00203805
13 1 Na 0.00475354 0.00255153 0.00136980
14 1 Na -0.00126962 -0.00424837 -0.00063359
15 1 Na -0.00429678 0.00544534 0.00440554
16 1 Na 0.00410192 0.00150873 0.00234546
17 1 Na -0.00421871 0.00215757 -0.00103849
18 1 Na -0.00340931 0.00209824 0.00231660
19 1 Na 0.00197251 0.00431927 -0.00417101
20 1 Na -0.00164349 -0.00032447 0.00190070
21 1 Na 0.00191997 0.00487045 0.00395298
22 1 Na 0.00063696 0.00429734 -0.00332136
23 1 Na -0.00258911 0.00406788 -0.00264807
24 1 Na -0.00056793 -0.00499336 0.00355781
25 1 Na 0.00070581 0.00028061 -0.00140694
26 1 Na -0.00282559 -0.00099758 -0.00218773
27 1 Na 0.00191357 0.00272873 0.00197687
28 1 Na 0.00264274 0.00413878 0.00432029
29 1 Na 0.00438780 0.00564473 0.00155873
30 1 Na 0.00127196 0.00427716 -0.00365374
31 1 Na -0.00411465 -0.00233004 -0.00057343
32 1 Na -0.00142426 0.00133871 -0.00109902
33 1 Na 0.00367275 -0.00149582 -0.00152440
34 1 Na 0.00265274 -0.00028649 -0.00108744
35 1 Na 0.00475210 0.00081365 -0.00131240
36 1 Na 0.00130431 0.00081397 0.00351272
37 1 Na 0.00414973 0.00009021 -0.00264042
38 1 Na -0.00303557 -0.00469133 0.00147613
39 1 Na 0.00461373 -0.00383389 0.00480441
40 1 Na 0.00264673 0.00515177 0.00343310
41 1 Na 0.00356797 0.00358046 0.00384016
42 1 Na -0.00242045 0.00061691 -0.00224936
43 1 Na -0.00188718 -0.00291669 -0.00261810
44 1 Na 0.00327398 -0.00197868 0.00521915
45 1 Na 0.00389010 0.00330156 0.00550534
46 1 Na -0.00389309 -0.00248831 -0.00015761
47 1 Na 0.00154634 0.00310345 -0.00414896
48 1 Na 0.00209632 -0.00297913 0.00426662
49 1 Na 0.00294657 -0.00434481 -0.00276718
50 1 Na 0.00128407 -0.00259496 0.00262415
51 1 Na 0.00178546 0.00482474 0.00508267
52 1 Na -0.00137266 0.00031165 -0.00135083
53 1 Na 0.00172019 0.00308532 -0.00040223
54 1 Na 0.00430627 0.00394895 0.00310929
55 1 Na 0.00302857 -0.00419419 0.00364221
56 1 Na -0.00065512 -0.00035104 -0.00528454
57 1 Na -0.00174801 0.00542934 -0.00200430
58 1 Na -0.00464557 -0.00322497 -0.00243866
59 1 Na 0.00391225 0.00482303 -0.00233714
60 1 Na 0.00272932 -0.00328086 -0.00332764
61 1 Na -0.00214108 0.00049137 -0.00076021
62 1 Na 0.00194101 0.00029307 0.00336771
63 1 Na -0.00439409 0.00313226 -0.00360862
64 1 Na -0.00046209 -0.00089510 0.00019119
65 1 Na -0.00038729 -0.00032256 0.00213424
66 1 Na 0.00374292 -0.00088766 -0.00206472
67 1 Na -0.00109169 0.00069816 -0.00166010
68 1 Na -0.00224491 0.00052386 -0.00330180
69 1 Na 0.00209843 0.00341210 0.00342887
70 1 Na -0.00076844 0.00260279 -0.00274022
71 1 Na 0.00068340 -0.00014423 0.00248239
72 1 Na 0.00498278 -0.00046729 -0.00265859
73 1 Na 0.00114716 0.00354294 0.00126010
74 1 Na -0.00205969 -0.00275985 -0.00071371
75 1 Na -0.00072917 -0.00204241 -0.00246318
76 1 Na -0.00139493 0.00411218 -0.00309519
77 1 Na 0.00007213 0.00256203 0.00466069
78 1 Na -0.00249980 0.00373412 0.00233958
79 1 Na 0.00249037 -0.00383947 0.00074682
80 1 Na 0.00335855 0.00399319 -0.00261336
81 1 Na -0.00226534 0.00010434 0.00471616
82 1 Na -0.00475150 0.00233564 0.00007902
83 1 Na -0.00575441 0.00442569 0.00522317
84 1 Na -0.00235313 -0.00190925 0.00000305
85 1 Na 0.00045085 -0.00303296 -0.00236741
86 1 Na -0.00363203 0.00174375 -0.00076837
87 1 Na 0.00585000 -0.00384760 0.00573153
88 1 Na -0.00011836 -0.00148472 0.00105973
89 1 Na -0.00402497 -0.00169518 0.00073856
90 1 Na -0.00436014 0.00134404 -0.00367103
91 1 Na -0.00155734 0.00403964 0.00082403
92 1 Na 0.00163590 0.00357406 0.00399232
93 1 Na -0.00328825 0.00439321 -0.00468537
94 1 Na -0.00376591 0.00069405 -0.00032199
95 1 Na 0.00042613 0.00328608 -0.00202796
96 1 Na 0.00281837 0.00311741 -0.00506181
97 1 Na 0.00041282 0.00212835 0.00261292
98 1 Na 0.00235050 0.00041891 -0.00040933
99 1 Na 0.00516209 0.00170502 0.00497518
100 1 Na 0.00400670 -0.00042641 0.00369714
101 1 Na 0.00082947 -0.00038183 -0.00274451
102 1 Na -0.00095734 -0.00126213 -0.00335633
103 1 Na 0.00304834 0.00088545 -0.00346018
104 1 Na 0.00303326 -0.00347218 0.00450648
105 1 Na -0.00003271 -0.00027267 0.00444155
106 1 Na 0.00353170 0.00199833 -0.00309488
107 1 Na -0.00054061 -0.00390548 -0.00263955
108 1 Na 0.00307443 -0.00093312 -0.00476193
109 1 Na 0.00575079 0.00457888 0.00070531
110 1 Na -0.00162639 -0.00279067 -0.00143939
111 1 Na -0.00092401 0.00178180 -0.00262262
112 1 Na -0.00257792 -0.00220026 0.00018051
113 1 Na -0.00045959 -0.00140075 -0.00413351
114 1 Na 0.00263066 -0.00499530 -0.00071553
115 1 Na -0.00336916 -0.00087913 -0.00346579
116 1 Na 0.00033575 0.00515584 0.00232966
117 1 Na 0.00452433 0.00078321 -0.00324752
118 1 Na 0.00097600 -0.00008917 0.00313285
119 1 Na 0.00501571 0.00096746 0.00368404
120 1 Na -0.00280877 -0.00074435 0.00241851
121 1 Na 0.00230040 -0.00290853 0.00179237
122 1 Na 0.00493978 -0.00045203 0.00239527
123 1 Na 0.00395800 -0.00028905 -0.00389627
124 1 Na 0.00214381 0.00442694 -0.00128988
125 1 Na -0.00059257 0.00303173 -0.00168571
126 1 Na -0.00160584 -0.00294762 -0.00168254
127 1 Na -0.00000509 0.00217906 0.00096325
128 1 Na 0.00234357 -0.00446329 0.00305869
SUM OF ATOMIC FORCES 0.06969121 0.05811863 0.00002624 0.09074492
Centre of mass motion (COM): x = 0.0000063693
y = 0.0000053500
z = 0.0000043172
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 15
TIME [fs] = 7.500000
CONSERVED QUANTITY [hartree] = -0.603736096663E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 248.08 261.48
ENERGY DRIFT PER ATOM [K] = 0.168554468355E+01 -0.369928435383E+00
POTENTIAL ENERGY[hartree] = -0.603757516382E+04 -0.603756576722E+04
KINETIC ENERGY [hartree] = 0.211890657582E+00 0.199892073970E+00
TEMPERATURE [K] = 351.232 331.343
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4224
Total number of matrix elements: 342144
Average number of particle pairs: 66
Maximum number of particle pairs: 84
Average number of matrix element: 5346
Maximum number of matrix elements: 6804
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4032
Percentage non-zero blocks: 48.84
Average number of blocks per CPU: 63
Maximum number of blocks per CPU: 76
Average number of matrix elements per CPU: 5113
Maximum number of matrix elements per CPU: 6166
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9370943769 0.0629056231
Core density on regular grids: 1151.9948778915 -0.0051221085
Total charge density on r-space grids: 0.0577835146
Total charge density g-space grids: 0.0577835146
1 Broy./Diag. 0.10E+00 4.7 0.00652483 -6037.5738597385 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9370942957 0.0629057043
Core density on regular grids: 1151.9948778915 -0.0051221085
Total charge density on r-space grids: 0.0577835958
Total charge density g-space grids: 0.0577835958
2 Broy./Diag. 0.10E+00 6.9 0.00004787 -6037.5556422280 1.82E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9370935802 0.0629064198
Core density on regular grids: 1151.9948778915 -0.0051221085
Total charge density on r-space grids: 0.0577843113
Total charge density g-space grids: 0.0577843113
3 Broy./Diag. 0.10E+00 7.8 0.00040705 -6037.5687792259 -1.31E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9370935547 0.0629064453
Core density on regular grids: 1151.9948778915 -0.0051221085
Total charge density on r-space grids: 0.0577843368
Total charge density g-space grids: 0.0577843368
4 Broy./Diag. 0.10E+00 8.2 0.00007373 -6037.5743306630 -5.55E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9370935249 0.0629064751
Core density on regular grids: 1151.9948778915 -0.0051221085
Total charge density on r-space grids: 0.0577843666
Total charge density g-space grids: 0.0577843666
5 Broy./Diag. 0.10E+00 8.9 0.00019758 -6037.5755307570 -1.20E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9370935772 0.0629064228
Core density on regular grids: 1151.9948778915 -0.0051221085
Total charge density on r-space grids: 0.0577843143
Total charge density g-space grids: 0.0577843143
6 Broy./Diag. 0.10E+00 10.4 0.00006030 -6037.5755866603 -5.59E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9370936654 0.0629063346
Core density on regular grids: 1151.9948778915 -0.0051221085
Total charge density on r-space grids: 0.0577842261
Total charge density g-space grids: 0.0577842261
7 Broy./Diag. 0.10E+00 10.5 0.00010659 -6037.5746079959 9.79E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9370936565 0.0629063435
Core density on regular grids: 1151.9948778915 -0.0051221085
Total charge density on r-space grids: 0.0577842350
Total charge density g-space grids: 0.0577842350
8 Broy./Diag. 0.10E+00 11.6 0.00001092 -6037.5748299116 -2.22E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9370936132 0.0629063868
Core density on regular grids: 1151.9948778915 -0.0051221085
Total charge density on r-space grids: 0.0577842783
Total charge density g-space grids: 0.0577842783
9 Broy./Diag. 0.10E+00 12.8 0.00004529 -6037.5755343527 -7.04E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9370936137 0.0629063863
Core density on regular grids: 1151.9948778915 -0.0051221085
Total charge density on r-space grids: 0.0577842778
Total charge density g-space grids: 0.0577842778
10 Broy./Diag. 0.10E+00 14.2 0.00000262 -6037.5757582193 -2.24E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9370936202 0.0629063798
Core density on regular grids: 1151.9948778915 -0.0051221085
Total charge density on r-space grids: 0.0577842712
Total charge density g-space grids: 0.0577842712
11 Broy./Diag. 0.10E+00 14.1 0.00001389 -6037.5756357418 1.22E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9370936216 0.0629063784
Core density on regular grids: 1151.9948778915 -0.0051221085
Total charge density on r-space grids: 0.0577842699
Total charge density g-space grids: 0.0577842699
12 Broy./Diag. 0.10E+00 14.2 0.00000290 -6037.5755601692 7.56E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9370936233 0.0629063767
Core density on regular grids: 1151.9948778915 -0.0051221085
Total charge density on r-space grids: 0.0577842682
Total charge density g-space grids: 0.0577842682
13 Broy./Diag. 0.10E+00 14.3 0.00000480 -6037.5755197486 4.04E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9370936227 0.0629063773
Core density on regular grids: 1151.9948778915 -0.0051221085
Total charge density on r-space grids: 0.0577842688
Total charge density g-space grids: 0.0577842688
14 Broy./Diag. 0.10E+00 14.3 0.00000370 -6037.5755137035 6.05E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9370936221 0.0629063779
Core density on regular grids: 1151.9948778915 -0.0051221085
Total charge density on r-space grids: 0.0577842694
Total charge density g-space grids: 0.0577842694
15 Broy./Diag. 0.10E+00 14.3 0.00000282 -6037.5755217523 -8.05E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9370936217 0.0629063783
Core density on regular grids: 1151.9948778915 -0.0051221085
Total charge density on r-space grids: 0.0577842698
Total charge density g-space grids: 0.0577842698
16 Broy./Diag. 0.10E+00 14.3 0.00000092 -6037.5755264811 -4.73E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9370936210 0.0629063790
Core density on regular grids: 1151.9948778915 -0.0051221085
Total charge density on r-space grids: 0.0577842705
Total charge density g-space grids: 0.0577842705
17 Broy./Diag. 0.10E+00 14.3 0.00000176 -6037.5755354744 -8.99E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9370936211 0.0629063789
Core density on regular grids: 1151.9948778915 -0.0051221085
Total charge density on r-space grids: 0.0577842704
Total charge density g-space grids: 0.0577842704
18 Broy./Diag. 0.10E+00 14.2 0.00000013 -6037.5755351386 3.36E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9370936215 0.0629063785
Core density on regular grids: 1151.9948778915 -0.0051221085
Total charge density on r-space grids: 0.0577842700
Total charge density g-space grids: 0.0577842700
19 Broy./Diag. 0.10E+00 14.2 0.00000065 -6037.5755262855 8.85E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9370936215 0.0629063785
Core density on regular grids: 1151.9948778915 -0.0051221085
Total charge density on r-space grids: 0.0577842700
Total charge density g-space grids: 0.0577842700
20 Broy./Diag. 0.10E+00 14.2 0.00000004 -6037.5755228563 3.43E-06
*** SCF run converged in 20 steps ***
Electronic density on regular grids: -1151.9370936215 0.0629063785
Core density on regular grids: 1151.9948778915 -0.0051221085
Total charge density on r-space grids: 0.0577842700
Total charge density g-space grids: 0.0577842700
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.71968405067764
Hartree energy: 3418.79268606966343
Exchange-correlation energy: -901.43691688238937
Electronic entropic energy: -0.02023120771518
Fermi energy: 0.04226332021435
Total energy: -6037.57552285629208
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.997980 0.002020
2 Na 1 9.000805 -0.000805
3 Na 1 8.998128 0.001872
4 Na 1 9.001937 -0.001937
5 Na 1 8.995702 0.004298
6 Na 1 9.001777 -0.001777
7 Na 1 8.994431 0.005569
8 Na 1 9.001554 -0.001554
9 Na 1 9.002266 -0.002266
10 Na 1 8.997914 0.002086
11 Na 1 9.004909 -0.004909
12 Na 1 9.000044 -0.000044
13 Na 1 9.003157 -0.003157
14 Na 1 8.993264 0.006736
15 Na 1 9.001359 -0.001359
16 Na 1 9.000298 -0.000298
17 Na 1 8.996828 0.003172
18 Na 1 9.001737 -0.001737
19 Na 1 8.998734 0.001266
20 Na 1 8.999347 0.000653
21 Na 1 9.002335 -0.002335
22 Na 1 8.995909 0.004091
23 Na 1 8.995927 0.004073
24 Na 1 9.004389 -0.004389
25 Na 1 8.998620 0.001380
26 Na 1 9.002854 -0.002854
27 Na 1 8.997130 0.002870
28 Na 1 9.000247 -0.000247
29 Na 1 8.997637 0.002363
30 Na 1 8.999362 0.000638
31 Na 1 8.997940 0.002060
32 Na 1 8.999508 0.000492
33 Na 1 8.999040 0.000960
34 Na 1 8.994514 0.005486
35 Na 1 8.998041 0.001959
36 Na 1 8.997433 0.002567
37 Na 1 9.000453 -0.000453
38 Na 1 8.997361 0.002639
39 Na 1 9.003091 -0.003091
40 Na 1 8.996925 0.003075
41 Na 1 8.998502 0.001498
42 Na 1 9.002645 -0.002645
43 Na 1 9.001723 -0.001723
44 Na 1 9.001454 -0.001454
45 Na 1 8.999985 0.000015
46 Na 1 9.000676 -0.000676
47 Na 1 8.998366 0.001634
48 Na 1 9.003506 -0.003506
49 Na 1 8.996365 0.003635
50 Na 1 8.998841 0.001159
51 Na 1 9.004233 -0.004233
52 Na 1 8.999029 0.000971
53 Na 1 9.002503 -0.002503
54 Na 1 8.997658 0.002342
55 Na 1 9.002008 -0.002008
56 Na 1 9.001178 -0.001178
57 Na 1 9.004266 -0.004266
58 Na 1 9.000769 -0.000769
59 Na 1 8.999071 0.000929
60 Na 1 8.999805 0.000195
61 Na 1 9.001805 -0.001805
62 Na 1 8.999486 0.000514
63 Na 1 9.002861 -0.002861
64 Na 1 8.994936 0.005064
65 Na 1 9.002104 -0.002104
66 Na 1 8.999624 0.000376
67 Na 1 9.000512 -0.000512
68 Na 1 9.000003 -0.000003
69 Na 1 8.998258 0.001742
70 Na 1 8.999636 0.000364
71 Na 1 9.006105 -0.006105
72 Na 1 8.996799 0.003201
73 Na 1 9.003922 -0.003922
74 Na 1 9.000368 -0.000368
75 Na 1 8.999995 0.000005
76 Na 1 9.002946 -0.002946
77 Na 1 8.997307 0.002693
78 Na 1 9.002210 -0.002210
79 Na 1 9.001620 -0.001620
80 Na 1 9.002436 -0.002436
81 Na 1 8.999006 0.000994
82 Na 1 8.995765 0.004235
83 Na 1 8.999693 0.000307
84 Na 1 8.999837 0.000163
85 Na 1 8.996535 0.003465
86 Na 1 8.999203 0.000797
87 Na 1 8.999117 0.000883
88 Na 1 8.999256 0.000744
89 Na 1 8.997834 0.002166
90 Na 1 9.002329 -0.002329
91 Na 1 8.998962 0.001038
92 Na 1 9.002500 -0.002500
93 Na 1 8.999460 0.000540
94 Na 1 9.000995 -0.000995
95 Na 1 9.000982 -0.000982
96 Na 1 8.996180 0.003820
97 Na 1 9.003256 -0.003256
98 Na 1 8.999022 0.000978
99 Na 1 8.996049 0.003951
100 Na 1 9.000872 -0.000872
101 Na 1 8.998876 0.001124
102 Na 1 9.001669 -0.001669
103 Na 1 8.998393 0.001607
104 Na 1 8.998229 0.001771
105 Na 1 9.005105 -0.005105
106 Na 1 8.994685 0.005315
107 Na 1 9.002290 -0.002290
108 Na 1 9.000716 -0.000716
109 Na 1 8.997845 0.002155
110 Na 1 8.996957 0.003043
111 Na 1 9.004969 -0.004969
112 Na 1 9.000356 -0.000356
113 Na 1 8.997855 0.002145
114 Na 1 9.001181 -0.001181
115 Na 1 9.001809 -0.001809
116 Na 1 9.001376 -0.001376
117 Na 1 9.002334 -0.002334
118 Na 1 9.000846 -0.000846
119 Na 1 9.000989 -0.000989
120 Na 1 9.001758 -0.001758
121 Na 1 9.000851 -0.000851
122 Na 1 9.001931 -0.001931
123 Na 1 9.001786 -0.001786
124 Na 1 9.002112 -0.002112
125 Na 1 9.001716 -0.001716
126 Na 1 8.998119 0.001881
127 Na 1 9.003969 -0.003969
128 Na 1 8.998025 0.001975
# Total charge 1152.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.005 -0.005
2 Na 1 9.000 9.003 -0.003
3 Na 1 9.000 9.003 -0.003
4 Na 1 9.000 9.004 -0.004
5 Na 1 9.000 9.005 -0.005
6 Na 1 9.000 9.004 -0.004
7 Na 1 9.000 9.005 -0.005
8 Na 1 9.000 9.003 -0.003
9 Na 1 9.000 9.004 -0.004
10 Na 1 9.000 9.004 -0.004
11 Na 1 9.000 9.002 -0.002
12 Na 1 9.000 9.003 -0.003
13 Na 1 9.000 9.003 -0.003
14 Na 1 9.000 9.005 -0.005
15 Na 1 9.000 9.004 -0.004
16 Na 1 9.000 9.004 -0.004
17 Na 1 9.000 9.005 -0.005
18 Na 1 9.000 9.003 -0.003
19 Na 1 9.000 9.003 -0.003
20 Na 1 9.000 9.004 -0.004
21 Na 1 9.000 9.004 -0.004
22 Na 1 9.000 9.005 -0.005
23 Na 1 9.000 9.005 -0.005
24 Na 1 9.000 9.003 -0.003
25 Na 1 9.000 9.004 -0.004
26 Na 1 9.000 9.003 -0.003
27 Na 1 9.000 9.004 -0.004
28 Na 1 9.000 9.004 -0.004
29 Na 1 9.000 9.004 -0.004
30 Na 1 9.000 9.004 -0.004
31 Na 1 9.000 9.004 -0.004
32 Na 1 9.000 9.003 -0.003
33 Na 1 9.000 9.004 -0.004
34 Na 1 9.000 9.005 -0.005
35 Na 1 9.000 9.005 -0.005
36 Na 1 9.000 9.003 -0.003
37 Na 1 9.000 9.004 -0.004
38 Na 1 9.000 9.004 -0.004
39 Na 1 9.000 9.002 -0.002
40 Na 1 9.000 9.004 -0.004
41 Na 1 9.000 9.003 -0.003
42 Na 1 9.000 9.003 -0.003
43 Na 1 9.000 9.002 -0.002
44 Na 1 9.000 9.003 -0.003
45 Na 1 9.000 9.004 -0.004
46 Na 1 9.000 9.003 -0.003
47 Na 1 9.000 9.003 -0.003
48 Na 1 9.000 9.002 -0.002
49 Na 1 9.000 9.004 -0.004
50 Na 1 9.000 9.003 -0.003
51 Na 1 9.000 9.003 -0.003
52 Na 1 9.000 9.004 -0.004
53 Na 1 9.000 9.003 -0.003
54 Na 1 9.000 9.004 -0.004
55 Na 1 9.000 9.004 -0.004
56 Na 1 9.000 9.003 -0.003
57 Na 1 9.000 9.001 -0.001
58 Na 1 9.000 9.004 -0.004
59 Na 1 9.000 9.002 -0.002
60 Na 1 9.000 9.004 -0.004
61 Na 1 9.000 9.003 -0.003
62 Na 1 9.000 9.002 -0.002
63 Na 1 9.000 9.002 -0.002
64 Na 1 9.000 9.004 -0.004
65 Na 1 9.000 9.005 -0.005
66 Na 1 9.000 9.003 -0.003
67 Na 1 9.000 9.004 -0.004
68 Na 1 9.000 9.004 -0.004
69 Na 1 9.000 9.004 -0.004
70 Na 1 9.000 9.004 -0.004
71 Na 1 9.000 9.004 -0.004
72 Na 1 9.000 9.003 -0.003
73 Na 1 9.000 9.003 -0.003
74 Na 1 9.000 9.004 -0.004
75 Na 1 9.000 9.003 -0.003
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.005 -0.005
78 Na 1 9.000 9.003 -0.003
79 Na 1 9.000 9.003 -0.003
80 Na 1 9.000 9.002 -0.002
81 Na 1 9.000 9.006 -0.006
82 Na 1 9.000 9.004 -0.004
83 Na 1 9.000 9.005 -0.005
84 Na 1 9.000 9.003 -0.003
85 Na 1 9.000 9.005 -0.005
86 Na 1 9.000 9.004 -0.004
87 Na 1 9.000 9.004 -0.004
88 Na 1 9.000 9.004 -0.004
89 Na 1 9.000 9.004 -0.004
90 Na 1 9.000 9.003 -0.003
91 Na 1 9.000 9.003 -0.003
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.004 -0.004
94 Na 1 9.000 9.004 -0.004
95 Na 1 9.000 9.003 -0.003
96 Na 1 9.000 9.004 -0.004
97 Na 1 9.000 9.003 -0.003
98 Na 1 9.000 9.004 -0.004
99 Na 1 9.000 9.004 -0.004
100 Na 1 9.000 9.003 -0.003
101 Na 1 9.000 9.005 -0.005
102 Na 1 9.000 9.003 -0.003
103 Na 1 9.000 9.003 -0.003
104 Na 1 9.000 9.004 -0.004
105 Na 1 9.000 9.003 -0.003
106 Na 1 9.000 9.005 -0.005
107 Na 1 9.000 9.003 -0.003
108 Na 1 9.000 9.003 -0.003
109 Na 1 9.000 9.004 -0.004
110 Na 1 9.000 9.004 -0.004
111 Na 1 9.000 9.002 -0.002
112 Na 1 9.000 9.003 -0.003
113 Na 1 9.000 9.004 -0.004
114 Na 1 9.000 9.004 -0.004
115 Na 1 9.000 9.003 -0.003
116 Na 1 9.000 9.004 -0.004
117 Na 1 9.000 9.002 -0.002
118 Na 1 9.000 9.004 -0.004
119 Na 1 9.000 9.003 -0.003
120 Na 1 9.000 9.003 -0.003
121 Na 1 9.000 9.003 -0.003
122 Na 1 9.000 9.003 -0.003
123 Na 1 9.000 9.003 -0.003
124 Na 1 9.000 9.003 -0.003
125 Na 1 9.000 9.003 -0.003
126 Na 1 9.000 9.003 -0.003
127 Na 1 9.000 9.002 -0.002
128 Na 1 9.000 9.004 -0.004
Total Charge -0.452
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9370936214 0.0629063786
Core density on regular grids: 1151.9948778915 -0.0051221085
Total charge density on r-space grids: 0.0577842701
Total charge density g-space grids: 0.0577842701
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.575526347971390
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na -0.00399291 0.00017605 -0.00331595
2 1 Na 0.00177050 -0.00293320 -0.00270758
3 1 Na -0.00213479 -0.00094742 0.00065013
4 1 Na 0.00305721 0.00247439 0.00028444
5 1 Na 0.00452390 -0.00104299 0.00308952
6 1 Na 0.00083154 -0.00110222 -0.00321081
7 1 Na 0.00431233 -0.00155376 -0.00038834
8 1 Na 0.00341105 0.00134873 -0.00167461
9 1 Na 0.00137610 -0.00068103 0.00048792
10 1 Na -0.00367096 0.00293875 -0.00190650
11 1 Na -0.00246968 -0.00457958 -0.00122668
12 1 Na 0.00055552 -0.00307999 -0.00249171
13 1 Na 0.00466192 0.00232702 0.00183979
14 1 Na -0.00094790 -0.00412804 -0.00103502
15 1 Na -0.00406649 0.00454402 0.00421754
16 1 Na 0.00335268 0.00120457 0.00208741
17 1 Na -0.00416276 0.00266813 -0.00147903
18 1 Na -0.00321874 0.00185476 0.00206391
19 1 Na 0.00168265 0.00417491 -0.00399956
20 1 Na -0.00137761 -0.00067678 0.00165823
21 1 Na 0.00161870 0.00468993 0.00318162
22 1 Na 0.00104891 0.00420407 -0.00310286
23 1 Na -0.00312009 0.00397822 -0.00241165
24 1 Na 0.00048311 -0.00489855 0.00342104
25 1 Na 0.00109803 -0.00003835 -0.00114456
26 1 Na -0.00342018 -0.00142473 -0.00272807
27 1 Na 0.00166773 0.00325706 0.00174840
28 1 Na 0.00241512 0.00401724 0.00418194
29 1 Na 0.00509851 0.00571034 0.00126760
30 1 Na 0.00170911 0.00419227 -0.00347988
31 1 Na -0.00403946 -0.00280815 -0.00097103
32 1 Na -0.00115218 0.00109559 -0.00148119
33 1 Na 0.00298933 -0.00192561 -0.00194529
34 1 Na 0.00246549 0.00007338 -0.00077744
35 1 Na 0.00403938 0.00046002 -0.00097384
36 1 Na 0.00175766 0.00124967 0.00341606
37 1 Na 0.00483965 -0.00030870 -0.00245188
38 1 Na -0.00277002 0.00426545 0.00115985
39 1 Na 0.00447340 -0.00367180 0.00469175
40 1 Na 0.00320566 0.00509816 0.00326493
41 1 Na 0.00343278 0.00344692 0.00449723
42 1 Na -0.00219320 0.00102433 -0.00201872
43 1 Na -0.00160356 -0.00270029 -0.00238067
44 1 Na 0.00308361 -0.00167522 0.00510452
45 1 Na 0.00472129 0.00407148 0.00554866
46 1 Na -0.00373124 -0.00224386 0.00024956
47 1 Na 0.00123395 0.00284616 -0.00335137
48 1 Na 0.00186147 -0.00352706 0.00422909
49 1 Na 0.00352065 -0.00424696 -0.00256011
50 1 Na 0.00098550 -0.00234095 0.00239876
51 1 Na 0.00149553 0.00469938 0.00496512
52 1 Na -0.00182000 0.00073396 -0.00179056
53 1 Na 0.00143795 0.00234855 -0.00074432
54 1 Na 0.00416808 0.00381131 0.00292292
55 1 Na 0.00370364 -0.00408597 0.00443414
56 1 Na -0.00028119 0.00004711 -0.00524168
57 1 Na -0.00221325 0.00542190 -0.00172992
58 1 Na 0.00467576 -0.00294374 -0.00289755
59 1 Na 0.00374147 0.00477015 -0.00284258
60 1 Na 0.00250620 -0.00304888 -0.00311846
61 1 Na -0.00191778 0.00017511 -0.00113269
62 1 Na 0.00169176 0.00071542 0.00322155
63 1 Na -0.00423174 0.00295387 -0.00340187
64 1 Na -0.00082578 -0.00056468 -0.00013020
65 1 Na -0.00001670 -0.00072196 0.00262318
66 1 Na 0.00365744 -0.00054105 -0.00254206
67 1 Na -0.00078066 0.00036871 -0.00209321
68 1 Na -0.00277426 0.00018087 -0.00393647
69 1 Na 0.00184693 0.00322193 0.00325564
70 1 Na -0.00113863 0.00236142 -0.00192583
71 1 Na 0.00036622 -0.00049966 0.00172616
72 1 Na 0.00490472 -0.00008676 -0.00239447
73 1 Na 0.00085995 0.00419737 0.00095910
74 1 Na -0.00181972 -0.00326148 -0.00037309
75 1 Na -0.00038598 -0.00180994 -0.00223999
76 1 Na -0.00105094 -0.00490112 -0.00288300
77 1 Na 0.00048004 0.00303559 0.00398489
78 1 Na -0.00225113 0.00362934 0.00286597
79 1 Na 0.00228140 -0.00370027 0.00118226
80 1 Na 0.00314212 0.00324103 -0.00233017
81 1 Na -0.00195212 -0.00025425 0.00399319
82 1 Na -0.00399305 0.00207365 0.00045038
83 1 Na -0.00574359 0.00539301 0.00514958
84 1 Na -0.00212916 -0.00234556 -0.00035260
85 1 Na 0.00086185 -0.00283450 -0.00211759
86 1 Na -0.00347267 0.00149416 -0.00115963
87 1 Na 0.00584516 -0.00467553 0.00574341
88 1 Na -0.00046186 -0.00119799 0.00079480
89 1 Na -0.00475628 -0.00220420 0.00120266
90 1 Na -0.00420240 0.00106129 -0.00348493
91 1 Na -0.00123424 0.00393755 0.00125809
92 1 Na 0.00135954 0.00342199 0.00383930
93 1 Na -0.00305349 0.00421168 -0.00382035
94 1 Na -0.00361812 0.00038380 0.00005542
95 1 Na 0.00085413 0.00318429 -0.00247980
96 1 Na 0.00261005 0.00293309 -0.00493293
97 1 Na 0.00008300 0.00190859 0.00312364
98 1 Na 0.00216417 0.00008414 -0.00004889
99 1 Na 0.00506856 0.00139089 0.00485669
100 1 Na 0.00388143 -0.00004771 0.00354774
101 1 Na 0.00126286 -0.00003085 -0.00254933
102 1 Na -0.00133486 -0.00095074 -0.00319635
103 1 Na 0.00288013 0.00130299 -0.00327634
104 1 Na 0.00284851 -0.00327045 0.00436751
105 1 Na -0.00106209 -0.00066171 0.00437402
106 1 Na 0.00425781 0.00178189 -0.00373005
107 1 Na -0.00091394 -0.00319815 -0.00309521
108 1 Na 0.00368740 -0.00137524 -0.00474240
109 1 Na 0.00569862 0.00445229 0.00034870
110 1 Na -0.00205631 -0.00261765 -0.00187603
111 1 Na -0.00132733 0.00225719 -0.00243177
112 1 Na -0.00312266 -0.00272568 -0.00016709
113 1 Na 0.00060308 -0.00107653 -0.00399330
114 1 Na 0.00243458 -0.00490023 -0.00114238
115 1 Na -0.00253085 -0.00121915 -0.00266342
116 1 Na -0.00002459 0.00516758 0.00286647
117 1 Na 0.00442465 0.00123769 -0.00303605
118 1 Na 0.00069343 -0.00043731 0.00298476
119 1 Na 0.00504736 0.00064152 0.00435228
120 1 Na -0.00330163 -0.00038260 0.00225791
121 1 Na 0.00207717 -0.00268141 0.00151620
122 1 Na 0.00487199 -0.00004679 0.00214788
123 1 Na 0.00382857 0.00012297 -0.00372320
124 1 Na 0.00187966 0.00369574 -0.00093933
125 1 Na -0.00022341 0.00286131 -0.00139334
126 1 Na -0.00203489 -0.00277456 -0.00213036
127 1 Na 0.00039547 0.00270165 0.00142907
128 1 Na 0.00211750 -0.00429715 0.00286874
SUM OF ATOMIC FORCES 0.07785126 0.05609893 -0.00103587 0.09596343
Centre of mass motion (COM): x = 0.0000066017
y = 0.0000055265
z = 0.0000042805
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 16
TIME [fs] = 8.000000
CONSERVED QUANTITY [hartree] = -0.603736091522E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 249.48 260.73
ENERGY DRIFT PER ATOM [K] = 0.181237035156E+01 -0.233534761200E+00
POTENTIAL ENERGY[hartree] = -0.603757552635E+04 -0.603756637716E+04
KINETIC ENERGY [hartree] = 0.208910880156E+00 0.200455749356E+00
TEMPERATURE [K] = 346.293 332.277
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4224
Total number of matrix elements: 342144
Average number of particle pairs: 66
Maximum number of particle pairs: 84
Average number of matrix element: 5346
Maximum number of matrix elements: 6804
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4032
Percentage non-zero blocks: 48.84
Average number of blocks per CPU: 63
Maximum number of blocks per CPU: 76
Average number of matrix elements per CPU: 5113
Maximum number of matrix elements per CPU: 6166
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9374796631 0.0625203369
Core density on regular grids: 1151.9948773558 -0.0051226442
Total charge density on r-space grids: 0.0573976927
Total charge density g-space grids: 0.0573976927
1 Broy./Diag. 0.10E+00 4.7 0.00651499 -6037.5741182602 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9374795833 0.0625204167
Core density on regular grids: 1151.9948773558 -0.0051226442
Total charge density on r-space grids: 0.0573977726
Total charge density g-space grids: 0.0573977726
2 Broy./Diag. 0.10E+00 6.8 0.00004922 -6037.5536499216 2.05E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9374788707 0.0625211293
Core density on regular grids: 1151.9948773558 -0.0051226442
Total charge density on r-space grids: 0.0573984851
Total charge density g-space grids: 0.0573984851
3 Broy./Diag. 0.10E+00 7.8 0.00041883 -6037.5685568751 -1.49E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9374788500 0.0625211500
Core density on regular grids: 1151.9948773558 -0.0051226442
Total charge density on r-space grids: 0.0573985059
Total charge density g-space grids: 0.0573985059
4 Broy./Diag. 0.10E+00 8.2 0.00006445 -6037.5747473157 -6.19E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9374788306 0.0625211694
Core density on regular grids: 1151.9948773558 -0.0051226442
Total charge density on r-space grids: 0.0573985252
Total charge density g-space grids: 0.0573985252
5 Broy./Diag. 0.10E+00 8.8 0.00018112 -6037.5759264492 -1.18E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9374788867 0.0625211133
Core density on regular grids: 1151.9948773558 -0.0051226442
Total charge density on r-space grids: 0.0573984691
Total charge density g-space grids: 0.0573984691
6 Broy./Diag. 0.10E+00 9.6 0.00006636 -6037.5758816033 4.48E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9374789728 0.0625210272
Core density on regular grids: 1151.9948773558 -0.0051226442
Total charge density on r-space grids: 0.0573983831
Total charge density g-space grids: 0.0573983831
7 Broy./Diag. 0.10E+00 10.6 0.00010974 -6037.5747956603 1.09E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9374789628 0.0625210372
Core density on regular grids: 1151.9948773558 -0.0051226442
Total charge density on r-space grids: 0.0573983930
Total charge density g-space grids: 0.0573983930
8 Broy./Diag. 0.10E+00 11.6 0.00001120 -6037.5750136859 -2.18E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9374789170 0.0625210830
Core density on regular grids: 1151.9948773558 -0.0051226442
Total charge density on r-space grids: 0.0573984389
Total charge density g-space grids: 0.0573984389
9 Broy./Diag. 0.10E+00 12.9 0.00004406 -6037.5757969365 -7.83E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9374789176 0.0625210824
Core density on regular grids: 1151.9948773558 -0.0051226442
Total charge density on r-space grids: 0.0573984382
Total charge density g-space grids: 0.0573984382
10 Broy./Diag. 0.10E+00 14.3 0.00000276 -6037.5760353991 -2.38E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9374789252 0.0625210748
Core density on regular grids: 1151.9948773558 -0.0051226442
Total charge density on r-space grids: 0.0573984307
Total charge density g-space grids: 0.0573984307
11 Broy./Diag. 0.10E+00 14.4 0.00001368 -6037.5758955901 1.40E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9374789267 0.0625210733
Core density on regular grids: 1151.9948773558 -0.0051226442
Total charge density on r-space grids: 0.0573984292
Total charge density g-space grids: 0.0573984292
12 Broy./Diag. 0.10E+00 14.3 0.00000311 -6037.5758092813 8.63E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9374789285 0.0625210715
Core density on regular grids: 1151.9948773558 -0.0051226442
Total charge density on r-space grids: 0.0573984274
Total charge density g-space grids: 0.0573984274
13 Broy./Diag. 0.10E+00 14.3 0.00000493 -6037.5757639044 4.54E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9374789276 0.0625210724
Core density on regular grids: 1151.9948773558 -0.0051226442
Total charge density on r-space grids: 0.0573984282
Total charge density g-space grids: 0.0573984282
14 Broy./Diag. 0.10E+00 14.3 0.00000382 -6037.5757592940 4.61E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9374789269 0.0625210731
Core density on regular grids: 1151.9948773558 -0.0051226442
Total charge density on r-space grids: 0.0573984290
Total charge density g-space grids: 0.0573984290
15 Broy./Diag. 0.10E+00 14.3 0.00000291 -6037.5757704133 -1.11E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9374789265 0.0625210735
Core density on regular grids: 1151.9948773558 -0.0051226442
Total charge density on r-space grids: 0.0573984293
Total charge density g-space grids: 0.0573984293
16 Broy./Diag. 0.10E+00 14.3 0.00000093 -6037.5757763165 -5.90E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9374789259 0.0625210741
Core density on regular grids: 1151.9948773558 -0.0051226442
Total charge density on r-space grids: 0.0573984300
Total charge density g-space grids: 0.0573984300
17 Broy./Diag. 0.10E+00 14.3 0.00000181 -6037.5757862258 -9.91E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9374789259 0.0625210741
Core density on regular grids: 1151.9948773558 -0.0051226442
Total charge density on r-space grids: 0.0573984299
Total charge density g-space grids: 0.0573984299
18 Broy./Diag. 0.10E+00 14.3 0.00000012 -6037.5757859827 2.43E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9374789264 0.0625210736
Core density on regular grids: 1151.9948773558 -0.0051226442
Total charge density on r-space grids: 0.0573984294
Total charge density g-space grids: 0.0573984294
19 Broy./Diag. 0.10E+00 14.3 0.00000064 -6037.5757760920 9.89E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9374789264 0.0625210736
Core density on regular grids: 1151.9948773558 -0.0051226442
Total charge density on r-space grids: 0.0573984294
Total charge density g-space grids: 0.0573984294
20 Broy./Diag. 0.10E+00 14.3 0.00000004 -6037.5757723225 3.77E-06
*** SCF run converged in 20 steps ***
Electronic density on regular grids: -1151.9374789264 0.0625210736
Core density on regular grids: 1151.9948773558 -0.0051226442
Total charge density on r-space grids: 0.0573984294
Total charge density g-space grids: 0.0573984294
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.72151874232532
Hartree energy: 3418.79130838600668
Exchange-correlation energy: -901.43766397107584
Electronic entropic energy: -0.02019059321738
Fermi energy: 0.04226015025792
Total energy: -6037.57577232247877
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.997862 0.002138
2 Na 1 9.000835 -0.000835
3 Na 1 8.997995 0.002005
4 Na 1 9.002155 -0.002155
5 Na 1 8.995426 0.004574
6 Na 1 9.001867 -0.001867
7 Na 1 8.994069 0.005931
8 Na 1 9.001714 -0.001714
9 Na 1 9.002383 -0.002383
10 Na 1 8.997859 0.002141
11 Na 1 9.005212 -0.005212
12 Na 1 9.000055 -0.000055
13 Na 1 9.003357 -0.003357
14 Na 1 8.992760 0.007240
15 Na 1 9.001474 -0.001474
16 Na 1 9.000370 -0.000370
17 Na 1 8.996584 0.003416
18 Na 1 9.001802 -0.001802
19 Na 1 8.998581 0.001419
20 Na 1 8.999286 0.000714
21 Na 1 9.002609 -0.002609
22 Na 1 8.995581 0.004419
23 Na 1 8.995696 0.004304
24 Na 1 9.004797 -0.004797
25 Na 1 8.998552 0.001448
26 Na 1 9.003062 -0.003062
27 Na 1 8.996930 0.003070
28 Na 1 9.000191 -0.000191
29 Na 1 8.997438 0.002562
30 Na 1 8.999331 0.000669
31 Na 1 8.997829 0.002171
32 Na 1 8.999474 0.000526
33 Na 1 8.999044 0.000956
34 Na 1 8.994138 0.005862
35 Na 1 8.997966 0.002034
36 Na 1 8.997187 0.002813
37 Na 1 9.000481 -0.000481
38 Na 1 8.997187 0.002813
39 Na 1 9.003215 -0.003215
40 Na 1 8.996746 0.003254
41 Na 1 8.998290 0.001710
42 Na 1 9.002788 -0.002788
43 Na 1 9.001814 -0.001814
44 Na 1 9.001481 -0.001481
45 Na 1 9.000020 -0.000020
46 Na 1 9.000651 -0.000651
47 Na 1 8.998264 0.001736
48 Na 1 9.003677 -0.003677
49 Na 1 8.996166 0.003834
50 Na 1 8.998645 0.001355
51 Na 1 9.004495 -0.004495
52 Na 1 8.998943 0.001057
53 Na 1 9.002750 -0.002750
54 Na 1 8.997493 0.002507
55 Na 1 9.002216 -0.002216
56 Na 1 9.001220 -0.001220
57 Na 1 9.004600 -0.004600
58 Na 1 9.000824 -0.000824
59 Na 1 8.999060 0.000940
60 Na 1 8.999716 0.000284
61 Na 1 9.001952 -0.001952
62 Na 1 8.999430 0.000570
63 Na 1 9.002997 -0.002997
64 Na 1 8.994570 0.005430
65 Na 1 9.002315 -0.002315
66 Na 1 8.999599 0.000401
67 Na 1 9.000583 -0.000583
68 Na 1 9.000033 -0.000033
69 Na 1 8.998062 0.001938
70 Na 1 8.999735 0.000265
71 Na 1 9.006568 -0.006568
72 Na 1 8.996515 0.003485
73 Na 1 9.004212 -0.004212
74 Na 1 9.000375 -0.000375
75 Na 1 9.000001 -0.000001
76 Na 1 9.003144 -0.003144
77 Na 1 8.997204 0.002796
78 Na 1 9.002389 -0.002389
79 Na 1 9.001699 -0.001699
80 Na 1 9.002535 -0.002535
81 Na 1 8.999051 0.000949
82 Na 1 8.995426 0.004574
83 Na 1 8.999665 0.000335
84 Na 1 8.999866 0.000134
85 Na 1 8.996271 0.003729
86 Na 1 8.999186 0.000814
87 Na 1 8.999074 0.000926
88 Na 1 8.999215 0.000785
89 Na 1 8.997740 0.002260
90 Na 1 9.002409 -0.002409
91 Na 1 8.998906 0.001094
92 Na 1 9.002628 -0.002628
93 Na 1 8.999434 0.000566
94 Na 1 9.001047 -0.001047
95 Na 1 9.001037 -0.001037
96 Na 1 8.995934 0.004066
97 Na 1 9.003555 -0.003555
98 Na 1 8.998921 0.001079
99 Na 1 8.995829 0.004171
100 Na 1 9.000837 -0.000837
101 Na 1 8.998842 0.001158
102 Na 1 9.001792 -0.001792
103 Na 1 8.998272 0.001728
104 Na 1 8.998062 0.001938
105 Na 1 9.005530 -0.005530
106 Na 1 8.994271 0.005729
107 Na 1 9.002456 -0.002456
108 Na 1 9.000754 -0.000754
109 Na 1 8.997654 0.002346
110 Na 1 8.996760 0.003240
111 Na 1 9.005245 -0.005245
112 Na 1 9.000415 -0.000415
113 Na 1 8.997810 0.002190
114 Na 1 9.001204 -0.001204
115 Na 1 9.002042 -0.002042
116 Na 1 9.001552 -0.001552
117 Na 1 9.002407 -0.002407
118 Na 1 9.000903 -0.000903
119 Na 1 9.001047 -0.001047
120 Na 1 9.001831 -0.001831
121 Na 1 9.000900 -0.000900
122 Na 1 9.002014 -0.002014
123 Na 1 9.001860 -0.001860
124 Na 1 9.002260 -0.002260
125 Na 1 9.001789 -0.001789
126 Na 1 8.998035 0.001965
127 Na 1 9.004272 -0.004272
128 Na 1 8.997856 0.002144
# Total charge 1152.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.005 -0.005
2 Na 1 9.000 9.003 -0.003
3 Na 1 9.000 9.003 -0.003
4 Na 1 9.000 9.004 -0.004
5 Na 1 9.000 9.005 -0.005
6 Na 1 9.000 9.004 -0.004
7 Na 1 9.000 9.005 -0.005
8 Na 1 9.000 9.003 -0.003
9 Na 1 9.000 9.004 -0.004
10 Na 1 9.000 9.004 -0.004
11 Na 1 9.000 9.002 -0.002
12 Na 1 9.000 9.003 -0.003
13 Na 1 9.000 9.003 -0.003
14 Na 1 9.000 9.005 -0.005
15 Na 1 9.000 9.004 -0.004
16 Na 1 9.000 9.004 -0.004
17 Na 1 9.000 9.005 -0.005
18 Na 1 9.000 9.003 -0.003
19 Na 1 9.000 9.003 -0.003
20 Na 1 9.000 9.004 -0.004
21 Na 1 9.000 9.004 -0.004
22 Na 1 9.000 9.005 -0.005
23 Na 1 9.000 9.005 -0.005
24 Na 1 9.000 9.003 -0.003
25 Na 1 9.000 9.004 -0.004
26 Na 1 9.000 9.003 -0.003
27 Na 1 9.000 9.004 -0.004
28 Na 1 9.000 9.004 -0.004
29 Na 1 9.000 9.004 -0.004
30 Na 1 9.000 9.004 -0.004
31 Na 1 9.000 9.004 -0.004
32 Na 1 9.000 9.003 -0.003
33 Na 1 9.000 9.004 -0.004
34 Na 1 9.000 9.005 -0.005
35 Na 1 9.000 9.005 -0.005
36 Na 1 9.000 9.003 -0.003
37 Na 1 9.000 9.004 -0.004
38 Na 1 9.000 9.004 -0.004
39 Na 1 9.000 9.002 -0.002
40 Na 1 9.000 9.004 -0.004
41 Na 1 9.000 9.003 -0.003
42 Na 1 9.000 9.003 -0.003
43 Na 1 9.000 9.002 -0.002
44 Na 1 9.000 9.003 -0.003
45 Na 1 9.000 9.004 -0.004
46 Na 1 9.000 9.003 -0.003
47 Na 1 9.000 9.003 -0.003
48 Na 1 9.000 9.002 -0.002
49 Na 1 9.000 9.004 -0.004
50 Na 1 9.000 9.003 -0.003
51 Na 1 9.000 9.003 -0.003
52 Na 1 9.000 9.004 -0.004
53 Na 1 9.000 9.003 -0.003
54 Na 1 9.000 9.004 -0.004
55 Na 1 9.000 9.004 -0.004
56 Na 1 9.000 9.003 -0.003
57 Na 1 9.000 9.001 -0.001
58 Na 1 9.000 9.004 -0.004
59 Na 1 9.000 9.002 -0.002
60 Na 1 9.000 9.004 -0.004
61 Na 1 9.000 9.003 -0.003
62 Na 1 9.000 9.002 -0.002
63 Na 1 9.000 9.002 -0.002
64 Na 1 9.000 9.004 -0.004
65 Na 1 9.000 9.005 -0.005
66 Na 1 9.000 9.003 -0.003
67 Na 1 9.000 9.004 -0.004
68 Na 1 9.000 9.004 -0.004
69 Na 1 9.000 9.004 -0.004
70 Na 1 9.000 9.004 -0.004
71 Na 1 9.000 9.004 -0.004
72 Na 1 9.000 9.003 -0.003
73 Na 1 9.000 9.003 -0.003
74 Na 1 9.000 9.004 -0.004
75 Na 1 9.000 9.003 -0.003
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.005 -0.005
78 Na 1 9.000 9.003 -0.003
79 Na 1 9.000 9.003 -0.003
80 Na 1 9.000 9.002 -0.002
81 Na 1 9.000 9.006 -0.006
82 Na 1 9.000 9.004 -0.004
83 Na 1 9.000 9.005 -0.005
84 Na 1 9.000 9.003 -0.003
85 Na 1 9.000 9.005 -0.005
86 Na 1 9.000 9.004 -0.004
87 Na 1 9.000 9.004 -0.004
88 Na 1 9.000 9.004 -0.004
89 Na 1 9.000 9.004 -0.004
90 Na 1 9.000 9.003 -0.003
91 Na 1 9.000 9.003 -0.003
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.004 -0.004
94 Na 1 9.000 9.004 -0.004
95 Na 1 9.000 9.003 -0.003
96 Na 1 9.000 9.004 -0.004
97 Na 1 9.000 9.003 -0.003
98 Na 1 9.000 9.004 -0.004
99 Na 1 9.000 9.004 -0.004
100 Na 1 9.000 9.003 -0.003
101 Na 1 9.000 9.005 -0.005
102 Na 1 9.000 9.003 -0.003
103 Na 1 9.000 9.003 -0.003
104 Na 1 9.000 9.004 -0.004
105 Na 1 9.000 9.003 -0.003
106 Na 1 9.000 9.005 -0.005
107 Na 1 9.000 9.003 -0.003
108 Na 1 9.000 9.003 -0.003
109 Na 1 9.000 9.004 -0.004
110 Na 1 9.000 9.004 -0.004
111 Na 1 9.000 9.002 -0.002
112 Na 1 9.000 9.003 -0.003
113 Na 1 9.000 9.005 -0.005
114 Na 1 9.000 9.004 -0.004
115 Na 1 9.000 9.003 -0.003
116 Na 1 9.000 9.004 -0.004
117 Na 1 9.000 9.002 -0.002
118 Na 1 9.000 9.004 -0.004
119 Na 1 9.000 9.003 -0.003
120 Na 1 9.000 9.003 -0.003
121 Na 1 9.000 9.003 -0.003
122 Na 1 9.000 9.003 -0.003
123 Na 1 9.000 9.003 -0.003
124 Na 1 9.000 9.003 -0.003
125 Na 1 9.000 9.003 -0.003
126 Na 1 9.000 9.003 -0.003
127 Na 1 9.000 9.002 -0.002
128 Na 1 9.000 9.004 -0.004
Total Charge -0.452
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9374789262 0.0625210738
Core density on regular grids: 1151.9948773558 -0.0051226442
Total charge density on r-space grids: 0.0573984296
Total charge density g-space grids: 0.0573984296
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.575776242957545
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na -0.00461078 0.00056992 -0.00320537
2 1 Na 0.00151026 -0.00272717 -0.00249432
3 1 Na -0.00191694 -0.00064778 0.00103102
4 1 Na 0.00236539 0.00290291 -0.00005154
5 1 Na 0.00384866 -0.00072562 0.00286947
6 1 Na 0.00053567 -0.00079409 -0.00371313
7 1 Na 0.00420251 -0.00127291 -0.00074199
8 1 Na 0.00399522 0.00181077 -0.00139525
9 1 Na 0.00180631 -0.00106758 0.00086638
10 1 Na -0.00346406 0.00219529 -0.00162803
11 1 Na -0.00220190 0.00435368 -0.00090021
12 1 Na 0.00022754 -0.00292927 -0.00294227
13 1 Na 0.00457231 0.00210282 0.00229610
14 1 Na -0.00062371 -0.00401103 -0.00142431
15 1 Na -0.00388463 0.00377139 0.00407425
16 1 Na 0.00264842 0.00091161 0.00184305
17 1 Na -0.00410257 0.00318997 -0.00190621
18 1 Na -0.00301858 0.00161315 0.00182008
19 1 Na 0.00139551 0.00403562 -0.00382452
20 1 Na -0.00110893 -0.00101785 0.00142981
21 1 Na 0.00132337 0.00453143 0.00242466
22 1 Na 0.00145041 0.00411109 -0.00290059
23 1 Na -0.00366486 0.00390204 -0.00218255
24 1 Na 0.00036988 -0.00483414 0.00329406
25 1 Na 0.00148985 -0.00035831 -0.00087741
26 1 Na -0.00406732 -0.00185006 -0.00328412
27 1 Na 0.00142543 0.00379716 0.00151673
28 1 Na 0.00218515 0.00389208 0.00403580
29 1 Na -0.00460271 0.00568011 0.00096140
30 1 Na 0.00214159 0.00409790 -0.00330437
31 1 Na -0.00397050 -0.00329293 -0.00136275
32 1 Na -0.00087274 0.00084879 -0.00186165
33 1 Na 0.00230937 -0.00235773 -0.00236488
34 1 Na 0.00228024 0.00042924 -0.00046845
35 1 Na 0.00338512 0.00012608 -0.00064739
36 1 Na 0.00220574 0.00168144 0.00331836
37 1 Na -0.00408842 -0.00069516 -0.00218579
38 1 Na -0.00251067 0.00356301 0.00085470
39 1 Na 0.00432961 -0.00350703 0.00457701
40 1 Na 0.00379919 0.00505496 0.00311363
41 1 Na 0.00332259 0.00333756 0.00518095
42 1 Na -0.00197534 0.00142255 -0.00178590
43 1 Na -0.00131833 -0.00248207 -0.00214114
44 1 Na 0.00288855 -0.00136783 0.00500481
45 1 Na -0.00551938 0.00504791 0.00560523
46 1 Na -0.00357539 -0.00199838 0.00063286
47 1 Na 0.00093828 0.00260744 -0.00260590
48 1 Na 0.00162810 -0.00410023 0.00419633
49 1 Na 0.00411989 -0.00416353 -0.00236682
50 1 Na 0.00069498 -0.00209153 0.00217696
51 1 Na 0.00119998 0.00456922 0.00484472
52 1 Na -0.00227313 0.00116197 -0.00224064
53 1 Na 0.00116706 0.00161846 -0.00107157
54 1 Na 0.00403147 0.00366910 0.00273616
55 1 Na 0.00448962 -0.00398290 -0.00547237
56 1 Na 0.00008747 0.00044351 -0.00520319
57 1 Na -0.00267521 0.00541824 -0.00145661
58 1 Na 0.00400478 -0.00269280 -0.00335585
59 1 Na 0.00359317 0.00472222 -0.00337233
60 1 Na 0.00228708 -0.00281393 -0.00290516
61 1 Na -0.00169746 -0.00014247 -0.00150651
62 1 Na 0.00142855 0.00113076 0.00307906
63 1 Na -0.00407393 0.00276388 -0.00319154
64 1 Na -0.00119138 -0.00023181 -0.00045317
65 1 Na 0.00036220 -0.00112761 0.00312642
66 1 Na 0.00357842 -0.00018717 -0.00301744
67 1 Na -0.00046331 0.00003394 -0.00254591
68 1 Na -0.00329613 -0.00017646 0.00518372
69 1 Na 0.00159175 0.00303232 0.00309979
70 1 Na -0.00149228 0.00214981 -0.00110168
71 1 Na 0.00006043 -0.00083998 0.00096860
72 1 Na 0.00482836 0.00028553 -0.00213164
73 1 Na 0.00053434 -0.00460313 0.00062468
74 1 Na -0.00158018 -0.00378821 -0.00002647
75 1 Na -0.00005126 -0.00156311 -0.00201429
76 1 Na -0.00070346 -0.00418944 -0.00260434
77 1 Na 0.00087843 0.00350879 0.00335889
78 1 Na -0.00199815 0.00353066 0.00338474
79 1 Na 0.00207165 -0.00356236 0.00160105
80 1 Na 0.00293108 0.00250966 -0.00205239
81 1 Na -0.00165833 -0.00058724 0.00332007
82 1 Na -0.00329802 0.00182689 0.00080340
83 1 Na -0.00559457 -0.00475904 0.00498287
84 1 Na -0.00190828 -0.00278340 -0.00070809
85 1 Na 0.00125658 -0.00264114 -0.00186991
86 1 Na -0.00331597 0.00124741 -0.00153791
87 1 Na 0.00579893 0.00572820 0.00570727
88 1 Na -0.00080006 -0.00091212 0.00052840
89 1 Na 0.00432126 -0.00261880 0.00161035
90 1 Na -0.00404355 0.00077528 -0.00329916
91 1 Na -0.00092209 0.00383846 0.00168489
92 1 Na 0.00107632 0.00326980 0.00368603
93 1 Na -0.00283203 0.00404600 -0.00305068
94 1 Na -0.00345660 0.00006921 0.00042469
95 1 Na 0.00128324 0.00308091 -0.00294462
96 1 Na 0.00239530 0.00274771 -0.00480206
97 1 Na -0.00025644 0.00168672 0.00365532
98 1 Na 0.00198149 -0.00025148 0.00029179
99 1 Na 0.00497232 0.00107683 0.00473473
100 1 Na 0.00375871 0.00032312 0.00339752
101 1 Na 0.00168693 0.00032065 -0.00236386
102 1 Na -0.00170186 -0.00063842 -0.00303908
103 1 Na 0.00271607 0.00170995 -0.00309072
104 1 Na 0.00266208 -0.00306270 0.00424577
105 1 Na -0.00099504 -0.00105274 0.00433653
106 1 Na -0.00510567 0.00154998 -0.00437837
107 1 Na -0.00128280 -0.00250845 -0.00355810
108 1 Na 0.00434809 -0.00181026 -0.00472378
109 1 Na 0.00564233 0.00432543 -0.00000486
110 1 Na -0.00248967 -0.00243562 -0.00231947
111 1 Na -0.00173770 0.00273398 -0.00223330
112 1 Na -0.00370572 -0.00329101 -0.00052867
113 1 Na 0.00164846 -0.00076558 -0.00388464
114 1 Na 0.00222193 -0.00480715 -0.00156094
115 1 Na -0.00172075 -0.00154541 -0.00189821
116 1 Na -0.00038328 0.00518675 0.00341733
117 1 Na 0.00432549 0.00168228 -0.00282428
118 1 Na 0.00040959 -0.00077669 0.00284288
119 1 Na 0.00503799 0.00030197 -0.00507706
120 1 Na -0.00380629 -0.00001528 0.00209414
121 1 Na 0.00185426 -0.00245474 0.00122523
122 1 Na 0.00480641 0.00034840 0.00190418
123 1 Na 0.00369435 0.00052830 -0.00353822
124 1 Na 0.00163054 0.00302226 -0.00060024
125 1 Na 0.00014340 0.00269514 -0.00109945
126 1 Na -0.00246349 -0.00259071 -0.00258223
127 1 Na 0.00080812 0.00323409 0.00190337
128 1 Na 0.00188767 -0.00413087 0.00267294
SUM OF ATOMIC FORCES 0.04481697 0.05485924 -0.01320666 0.07205909
Centre of mass motion (COM): x = 0.0000068557
y = 0.0000057551
z = 0.0000042640
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 17
TIME [fs] = 8.500000
CONSERVED QUANTITY [hartree] = -0.603736079036E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 249.34 260.06
ENERGY DRIFT PER ATOM [K] = 0.212039556563E+01 -0.950682713861E-01
POTENTIAL ENERGY[hartree] = -0.603757577624E+04 -0.603756693005E+04
KINETIC ENERGY [hartree] = 0.210362954447E+00 0.201038526126E+00
TEMPERATURE [K] = 348.700 333.243
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4224
Total number of matrix elements: 342144
Average number of particle pairs: 66
Maximum number of particle pairs: 84
Average number of matrix element: 5346
Maximum number of matrix elements: 6804
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4032
Percentage non-zero blocks: 48.84
Average number of blocks per CPU: 63
Maximum number of blocks per CPU: 76
Average number of matrix elements per CPU: 5113
Maximum number of matrix elements per CPU: 6166
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9378511969 0.0621488031
Core density on regular grids: 1151.9948822947 -0.0051177053
Total charge density on r-space grids: 0.0570310977
Total charge density g-space grids: 0.0570310977
1 Broy./Diag. 0.10E+00 4.7 0.00657546 -6037.5744673887 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9378511158 0.0621488842
Core density on regular grids: 1151.9948822947 -0.0051177053
Total charge density on r-space grids: 0.0570311789
Total charge density g-space grids: 0.0570311789
2 Broy./Diag. 0.10E+00 6.9 0.00005000 -6037.5549468154 1.95E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9378504138 0.0621495862
Core density on regular grids: 1151.9948822947 -0.0051177053
Total charge density on r-space grids: 0.0570318809
Total charge density g-space grids: 0.0570318809
3 Broy./Diag. 0.10E+00 7.8 0.00041102 -6037.5687140241 -1.38E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9378503841 0.0621496159
Core density on regular grids: 1151.9948822947 -0.0051177053
Total charge density on r-space grids: 0.0570319105
Total charge density g-space grids: 0.0570319105
4 Broy./Diag. 0.10E+00 8.2 0.00008020 -6037.5746132215 -5.90E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9378503472 0.0621496528
Core density on regular grids: 1151.9948822947 -0.0051177053
Total charge density on r-space grids: 0.0570319475
Total charge density g-space grids: 0.0570319475
5 Broy./Diag. 0.10E+00 8.8 0.00020206 -6037.5760973951 -1.48E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9378503976 0.0621496024
Core density on regular grids: 1151.9948822947 -0.0051177053
Total charge density on r-space grids: 0.0570318970
Total charge density g-space grids: 0.0570318970
6 Broy./Diag. 0.10E+00 9.6 0.00005896 -6037.5762486344 -1.51E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9378504925 0.0621495075
Core density on regular grids: 1151.9948822947 -0.0051177053
Total charge density on r-space grids: 0.0570318022
Total charge density g-space grids: 0.0570318022
7 Broy./Diag. 0.10E+00 10.5 0.00011566 -6037.5751496461 1.10E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9378504836 0.0621495164
Core density on regular grids: 1151.9948822947 -0.0051177053
Total charge density on r-space grids: 0.0570318111
Total charge density g-space grids: 0.0570318111
8 Broy./Diag. 0.10E+00 11.6 0.00001053 -6037.5753757535 -2.26E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9378504375 0.0621495625
Core density on regular grids: 1151.9948822947 -0.0051177053
Total charge density on r-space grids: 0.0570318571
Total charge density g-space grids: 0.0570318571
9 Broy./Diag. 0.10E+00 12.9 0.00004560 -6037.5761267097 -7.51E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9378504381 0.0621495619
Core density on regular grids: 1151.9948822947 -0.0051177053
Total charge density on r-space grids: 0.0570318566
Total charge density g-space grids: 0.0570318566
10 Broy./Diag. 0.10E+00 14.3 0.00000275 -6037.5763663986 -2.40E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9378504449 0.0621495551
Core density on regular grids: 1151.9948822947 -0.0051177053
Total charge density on r-space grids: 0.0570318498
Total charge density g-space grids: 0.0570318498
11 Broy./Diag. 0.10E+00 14.4 0.00001455 -6037.5762440112 1.22E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9378504465 0.0621495535
Core density on regular grids: 1151.9948822947 -0.0051177053
Total charge density on r-space grids: 0.0570318481
Total charge density g-space grids: 0.0570318481
12 Broy./Diag. 0.10E+00 14.3 0.00000336 -6037.5761624640 8.15E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9378504485 0.0621495515
Core density on regular grids: 1151.9948822947 -0.0051177053
Total charge density on r-space grids: 0.0570318462
Total charge density g-space grids: 0.0570318462
13 Broy./Diag. 0.10E+00 14.3 0.00000493 -6037.5761153724 4.71E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9378504477 0.0621495523
Core density on regular grids: 1151.9948822947 -0.0051177053
Total charge density on r-space grids: 0.0570318469
Total charge density g-space grids: 0.0570318469
14 Broy./Diag. 0.10E+00 14.3 0.00000376 -6037.5761085107 6.86E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9378504470 0.0621495530
Core density on regular grids: 1151.9948822947 -0.0051177053
Total charge density on r-space grids: 0.0570318476
Total charge density g-space grids: 0.0570318476
15 Broy./Diag. 0.10E+00 14.3 0.00000296 -6037.5761174967 -8.99E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9378504467 0.0621495533
Core density on regular grids: 1151.9948822947 -0.0051177053
Total charge density on r-space grids: 0.0570318480
Total charge density g-space grids: 0.0570318480
16 Broy./Diag. 0.10E+00 14.3 0.00000085 -6037.5761221316 -4.63E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9378504460 0.0621495540
Core density on regular grids: 1151.9948822947 -0.0051177053
Total charge density on r-space grids: 0.0570318487
Total charge density g-space grids: 0.0570318487
17 Broy./Diag. 0.10E+00 14.3 0.00000179 -6037.5761317866 -9.65E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9378504461 0.0621495539
Core density on regular grids: 1151.9948822947 -0.0051177053
Total charge density on r-space grids: 0.0570318486
Total charge density g-space grids: 0.0570318486
18 Broy./Diag. 0.10E+00 14.3 0.00000012 -6037.5761314467 3.40E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9378504465 0.0621495535
Core density on regular grids: 1151.9948822947 -0.0051177053
Total charge density on r-space grids: 0.0570318481
Total charge density g-space grids: 0.0570318481
19 Broy./Diag. 0.10E+00 14.3 0.00000067 -6037.5761220635 9.38E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9378504465 0.0621495535
Core density on regular grids: 1151.9948822947 -0.0051177053
Total charge density on r-space grids: 0.0570318481
Total charge density g-space grids: 0.0570318481
20 Broy./Diag. 0.10E+00 14.3 0.00000004 -6037.5761183679 3.70E-06
*** SCF run converged in 20 steps ***
Electronic density on regular grids: -1151.9378504465 0.0621495535
Core density on regular grids: 1151.9948822947 -0.0051177053
Total charge density on r-space grids: 0.0570318481
Total charge density g-space grids: 0.0570318481
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.72308863932994
Hartree energy: 3418.79007612848773
Exchange-correlation energy: -901.43839065096927
Electronic entropic energy: -0.02014759817968
Fermi energy: 0.04225672872768
Total energy: -6037.57611836786691
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.997749 0.002251
2 Na 1 9.000872 -0.000872
3 Na 1 8.997881 0.002119
4 Na 1 9.002378 -0.002378
5 Na 1 8.995188 0.004812
6 Na 1 9.001957 -0.001957
7 Na 1 8.993749 0.006251
8 Na 1 9.001871 -0.001871
9 Na 1 9.002495 -0.002495
10 Na 1 8.997807 0.002193
11 Na 1 9.005514 -0.005514
12 Na 1 9.000055 -0.000055
13 Na 1 9.003537 -0.003537
14 Na 1 8.992239 0.007761
15 Na 1 9.001587 -0.001587
16 Na 1 9.000473 -0.000473
17 Na 1 8.996355 0.003645
18 Na 1 9.001884 -0.001884
19 Na 1 8.998437 0.001563
20 Na 1 8.999217 0.000783
21 Na 1 9.002904 -0.002904
22 Na 1 8.995260 0.004740
23 Na 1 8.995484 0.004516
24 Na 1 9.005204 -0.005204
25 Na 1 8.998509 0.001491
26 Na 1 9.003271 -0.003271
27 Na 1 8.996744 0.003256
28 Na 1 9.000120 -0.000120
29 Na 1 8.997204 0.002796
30 Na 1 8.999310 0.000690
31 Na 1 8.997715 0.002285
32 Na 1 8.999434 0.000566
33 Na 1 8.999073 0.000927
34 Na 1 8.993731 0.006269
35 Na 1 8.997890 0.002110
36 Na 1 8.996990 0.003010
37 Na 1 9.000519 -0.000519
38 Na 1 8.996995 0.003005
39 Na 1 9.003354 -0.003354
40 Na 1 8.996563 0.003437
41 Na 1 8.998032 0.001968
42 Na 1 9.002940 -0.002940
43 Na 1 9.001898 -0.001898
44 Na 1 9.001504 -0.001504
45 Na 1 8.999989 0.000011
46 Na 1 9.000623 -0.000623
47 Na 1 8.998165 0.001835
48 Na 1 9.003853 -0.003853
49 Na 1 8.995955 0.004045
50 Na 1 8.998470 0.001530
51 Na 1 9.004730 -0.004730
52 Na 1 8.998883 0.001117
53 Na 1 9.002999 -0.002999
54 Na 1 8.997302 0.002698
55 Na 1 9.002408 -0.002408
56 Na 1 9.001277 -0.001277
57 Na 1 9.004934 -0.004934
58 Na 1 9.000877 -0.000877
59 Na 1 8.999037 0.000963
60 Na 1 8.999663 0.000337
61 Na 1 9.002081 -0.002081
62 Na 1 8.999358 0.000642
63 Na 1 9.003105 -0.003105
64 Na 1 8.994190 0.005810
65 Na 1 9.002541 -0.002541
66 Na 1 8.999551 0.000449
67 Na 1 9.000701 -0.000701
68 Na 1 9.000083 -0.000083
69 Na 1 8.997920 0.002080
70 Na 1 8.999821 0.000179
71 Na 1 9.007082 -0.007082
72 Na 1 8.996216 0.003784
73 Na 1 9.004510 -0.004510
74 Na 1 9.000395 -0.000395
75 Na 1 8.999991 0.000009
76 Na 1 9.003351 -0.003351
77 Na 1 8.997107 0.002893
78 Na 1 9.002578 -0.002578
79 Na 1 9.001786 -0.001786
80 Na 1 9.002651 -0.002651
81 Na 1 8.999081 0.000919
82 Na 1 8.995113 0.004887
83 Na 1 8.999594 0.000406
84 Na 1 8.999906 0.000094
85 Na 1 8.996019 0.003981
86 Na 1 8.999162 0.000838
87 Na 1 8.999012 0.000988
88 Na 1 8.999175 0.000825
89 Na 1 8.997650 0.002350
90 Na 1 9.002508 -0.002508
91 Na 1 8.998813 0.001187
92 Na 1 9.002746 -0.002746
93 Na 1 8.999397 0.000603
94 Na 1 9.001111 -0.001111
95 Na 1 9.001113 -0.001113
96 Na 1 8.995646 0.004354
97 Na 1 9.003856 -0.003856
98 Na 1 8.998804 0.001196
99 Na 1 8.995611 0.004389
100 Na 1 9.000810 -0.000810
101 Na 1 8.998796 0.001204
102 Na 1 9.001898 -0.001898
103 Na 1 8.998143 0.001857
104 Na 1 8.997889 0.002111
105 Na 1 9.006006 -0.006006
106 Na 1 8.993825 0.006175
107 Na 1 9.002680 -0.002680
108 Na 1 9.000769 -0.000769
109 Na 1 8.997468 0.002532
110 Na 1 8.996557 0.003443
111 Na 1 9.005523 -0.005523
112 Na 1 9.000469 -0.000469
113 Na 1 8.997736 0.002264
114 Na 1 9.001270 -0.001270
115 Na 1 9.002280 -0.002280
116 Na 1 9.001716 -0.001716
117 Na 1 9.002486 -0.002486
118 Na 1 9.000947 -0.000947
119 Na 1 9.001086 -0.001086
120 Na 1 9.001877 -0.001877
121 Na 1 9.000960 -0.000960
122 Na 1 9.002110 -0.002110
123 Na 1 9.001910 -0.001910
124 Na 1 9.002419 -0.002419
125 Na 1 9.001813 -0.001813
126 Na 1 8.997927 0.002073
127 Na 1 9.004568 -0.004568
128 Na 1 8.997668 0.002332
# Total charge 1152.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.005 -0.005
2 Na 1 9.000 9.003 -0.003
3 Na 1 9.000 9.003 -0.003
4 Na 1 9.000 9.004 -0.004
5 Na 1 9.000 9.005 -0.005
6 Na 1 9.000 9.004 -0.004
7 Na 1 9.000 9.006 -0.006
8 Na 1 9.000 9.003 -0.003
9 Na 1 9.000 9.004 -0.004
10 Na 1 9.000 9.004 -0.004
11 Na 1 9.000 9.002 -0.002
12 Na 1 9.000 9.003 -0.003
13 Na 1 9.000 9.003 -0.003
14 Na 1 9.000 9.005 -0.005
15 Na 1 9.000 9.004 -0.004
16 Na 1 9.000 9.004 -0.004
17 Na 1 9.000 9.005 -0.005
18 Na 1 9.000 9.003 -0.003
19 Na 1 9.000 9.003 -0.003
20 Na 1 9.000 9.004 -0.004
21 Na 1 9.000 9.004 -0.004
22 Na 1 9.000 9.005 -0.005
23 Na 1 9.000 9.005 -0.005
24 Na 1 9.000 9.003 -0.003
25 Na 1 9.000 9.004 -0.004
26 Na 1 9.000 9.003 -0.003
27 Na 1 9.000 9.004 -0.004
28 Na 1 9.000 9.004 -0.004
29 Na 1 9.000 9.004 -0.004
30 Na 1 9.000 9.004 -0.004
31 Na 1 9.000 9.004 -0.004
32 Na 1 9.000 9.003 -0.003
33 Na 1 9.000 9.004 -0.004
34 Na 1 9.000 9.005 -0.005
35 Na 1 9.000 9.005 -0.005
36 Na 1 9.000 9.003 -0.003
37 Na 1 9.000 9.004 -0.004
38 Na 1 9.000 9.004 -0.004
39 Na 1 9.000 9.002 -0.002
40 Na 1 9.000 9.004 -0.004
41 Na 1 9.000 9.003 -0.003
42 Na 1 9.000 9.003 -0.003
43 Na 1 9.000 9.002 -0.002
44 Na 1 9.000 9.003 -0.003
45 Na 1 9.000 9.004 -0.004
46 Na 1 9.000 9.004 -0.004
47 Na 1 9.000 9.003 -0.003
48 Na 1 9.000 9.002 -0.002
49 Na 1 9.000 9.005 -0.005
50 Na 1 9.000 9.003 -0.003
51 Na 1 9.000 9.002 -0.002
52 Na 1 9.000 9.004 -0.004
53 Na 1 9.000 9.003 -0.003
54 Na 1 9.000 9.004 -0.004
55 Na 1 9.000 9.004 -0.004
56 Na 1 9.000 9.003 -0.003
57 Na 1 9.000 9.001 -0.001
58 Na 1 9.000 9.005 -0.005
59 Na 1 9.000 9.002 -0.002
60 Na 1 9.000 9.004 -0.004
61 Na 1 9.000 9.003 -0.003
62 Na 1 9.000 9.002 -0.002
63 Na 1 9.000 9.002 -0.002
64 Na 1 9.000 9.004 -0.004
65 Na 1 9.000 9.005 -0.005
66 Na 1 9.000 9.003 -0.003
67 Na 1 9.000 9.004 -0.004
68 Na 1 9.000 9.004 -0.004
69 Na 1 9.000 9.004 -0.004
70 Na 1 9.000 9.004 -0.004
71 Na 1 9.000 9.004 -0.004
72 Na 1 9.000 9.003 -0.003
73 Na 1 9.000 9.003 -0.003
74 Na 1 9.000 9.004 -0.004
75 Na 1 9.000 9.003 -0.003
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.005 -0.005
78 Na 1 9.000 9.003 -0.003
79 Na 1 9.000 9.003 -0.003
80 Na 1 9.000 9.002 -0.002
81 Na 1 9.000 9.006 -0.006
82 Na 1 9.000 9.004 -0.004
83 Na 1 9.000 9.005 -0.005
84 Na 1 9.000 9.003 -0.003
85 Na 1 9.000 9.005 -0.005
86 Na 1 9.000 9.004 -0.004
87 Na 1 9.000 9.004 -0.004
88 Na 1 9.000 9.004 -0.004
89 Na 1 9.000 9.004 -0.004
90 Na 1 9.000 9.003 -0.003
91 Na 1 9.000 9.003 -0.003
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.004 -0.004
94 Na 1 9.000 9.004 -0.004
95 Na 1 9.000 9.003 -0.003
96 Na 1 9.000 9.004 -0.004
97 Na 1 9.000 9.003 -0.003
98 Na 1 9.000 9.004 -0.004
99 Na 1 9.000 9.004 -0.004
100 Na 1 9.000 9.003 -0.003
101 Na 1 9.000 9.005 -0.005
102 Na 1 9.000 9.003 -0.003
103 Na 1 9.000 9.003 -0.003
104 Na 1 9.000 9.004 -0.004
105 Na 1 9.000 9.003 -0.003
106 Na 1 9.000 9.005 -0.005
107 Na 1 9.000 9.003 -0.003
108 Na 1 9.000 9.003 -0.003
109 Na 1 9.000 9.004 -0.004
110 Na 1 9.000 9.004 -0.004
111 Na 1 9.000 9.002 -0.002
112 Na 1 9.000 9.003 -0.003
113 Na 1 9.000 9.005 -0.005
114 Na 1 9.000 9.004 -0.004
115 Na 1 9.000 9.003 -0.003
116 Na 1 9.000 9.004 -0.004
117 Na 1 9.000 9.002 -0.002
118 Na 1 9.000 9.004 -0.004
119 Na 1 9.000 9.003 -0.003
120 Na 1 9.000 9.003 -0.003
121 Na 1 9.000 9.002 -0.002
122 Na 1 9.000 9.003 -0.003
123 Na 1 9.000 9.003 -0.003
124 Na 1 9.000 9.003 -0.003
125 Na 1 9.000 9.003 -0.003
126 Na 1 9.000 9.003 -0.003
127 Na 1 9.000 9.002 -0.002
128 Na 1 9.000 9.004 -0.004
Total Charge -0.453
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9378504464 0.0621495536
Core density on regular grids: 1151.9948822947 -0.0051177053
Total charge density on r-space grids: 0.0570318483
Total charge density g-space grids: 0.0570318483
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.576122011841107
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na 0.00451028 0.00095036 -0.00305391
2 1 Na 0.00125134 -0.00252517 -0.00228296
3 1 Na -0.00170358 -0.00035323 0.00140041
4 1 Na 0.00166185 0.00335695 -0.00038811
5 1 Na 0.00320650 -0.00041811 0.00265828
6 1 Na 0.00023207 -0.00049057 -0.00424175
7 1 Na 0.00409931 -0.00099176 -0.00108799
8 1 Na 0.00462679 0.00228471 -0.00109739
9 1 Na 0.00223890 -0.00146354 0.00125421
10 1 Na -0.00327363 0.00145637 -0.00136242
11 1 Na -0.00193764 0.00370821 -0.00058617
12 1 Na -0.00010404 -0.00277942 -0.00340353
13 1 Na 0.00448660 0.00187228 0.00274799
14 1 Na -0.00030585 -0.00390355 -0.00180482
15 1 Na -0.00371234 0.00308239 0.00393989
16 1 Na 0.00196558 0.00063180 0.00160518
17 1 Na -0.00402839 0.00374566 -0.00233734
18 1 Na -0.00283294 0.00137270 0.00157496
19 1 Na 0.00110479 0.00389360 -0.00365142
20 1 Na -0.00083965 -0.00135414 0.00120348
21 1 Na 0.00103129 0.00439145 0.00165922
22 1 Na 0.00184404 0.00402056 -0.00269829
23 1 Na -0.00423798 0.00382954 -0.00195351
24 1 Na 0.00134706 -0.00476637 0.00314094
25 1 Na 0.00188219 -0.00068224 -0.00060494
26 1 Na -0.00480090 -0.00227381 -0.00388796
27 1 Na 0.00117517 0.00436278 0.00127930
28 1 Na 0.00195135 0.00376269 0.00388511
29 1 Na -0.00386833 0.00551514 0.00064087
30 1 Na 0.00257697 0.00401980 -0.00313099
31 1 Na -0.00389802 -0.00379929 -0.00174943
32 1 Na -0.00058951 0.00059317 -0.00223631
33 1 Na 0.00161091 -0.00280751 -0.00280211
34 1 Na 0.00209827 0.00077621 -0.00015970
35 1 Na 0.00275285 -0.00019578 -0.00033171
36 1 Na 0.00265527 0.00211061 0.00321804
37 1 Na -0.00340900 -0.00105696 -0.00189870
38 1 Na -0.00225635 0.00290457 0.00056091
39 1 Na 0.00418515 -0.00334040 0.00445841
40 1 Na 0.00443285 0.00502110 0.00298239
41 1 Na 0.00314490 0.00315719 -0.00425849
42 1 Na -0.00175423 0.00181186 -0.00155233
43 1 Na -0.00103690 -0.00226511 -0.00190539
44 1 Na 0.00269395 -0.00106528 0.00490720
45 1 Na -0.00448865 -0.00522452 0.00538265
46 1 Na -0.00342257 -0.00175453 0.00100333
47 1 Na 0.00065263 0.00238137 -0.00188123
48 1 Na 0.00138649 0.00534145 0.00414976
49 1 Na 0.00474964 -0.00408294 -0.00217978
50 1 Na 0.00040610 -0.00184616 0.00195402
51 1 Na 0.00090212 0.00444181 0.00472491
52 1 Na -0.00273621 0.00159665 -0.00270138
53 1 Na 0.00091127 0.00087764 -0.00139684
54 1 Na 0.00388781 0.00352441 0.00254633
55 1 Na -0.00555586 -0.00381411 -0.00467234
56 1 Na 0.00046234 0.00084187 -0.00516675
57 1 Na -0.00313896 0.00541644 -0.00118025
58 1 Na 0.00338731 -0.00247884 -0.00381653
59 1 Na 0.00345827 0.00468041 -0.00393119
60 1 Na 0.00206327 -0.00258098 -0.00269021
61 1 Na -0.00147370 -0.00046043 -0.00187364
62 1 Na 0.00118016 0.00153412 0.00294065
63 1 Na -0.00391027 0.00257623 -0.00298391
64 1 Na -0.00156025 0.00011184 -0.00077867
65 1 Na 0.00075522 -0.00154605 0.00365801
66 1 Na 0.00349794 0.00016261 -0.00350138
67 1 Na -0.00013443 -0.00030567 -0.00299859
68 1 Na -0.00371675 -0.00052925 0.00460027
69 1 Na 0.00133564 0.00283878 0.00292675
70 1 Na -0.00184756 0.00195287 -0.00026383
71 1 Na -0.00024518 -0.00118682 0.00019245
72 1 Na 0.00475533 0.00065074 -0.00186690
73 1 Na 0.00022586 -0.00398318 0.00030368
74 1 Na -0.00131433 -0.00436217 0.00033037
75 1 Na 0.00027336 -0.00131686 -0.00179149
76 1 Na -0.00037387 -0.00353402 -0.00234157
77 1 Na 0.00128174 0.00401493 0.00273874
78 1 Na -0.00173865 0.00343528 0.00392831
79 1 Na 0.00186574 -0.00342692 0.00201089
80 1 Na 0.00273073 0.00177867 -0.00177925
81 1 Na -0.00137406 -0.00090428 0.00267561
82 1 Na -0.00263378 0.00160829 0.00113714
83 1 Na -0.00539429 -0.00385377 0.00479520
84 1 Na -0.00167310 -0.00323772 -0.00107460
85 1 Na 0.00163821 -0.00244981 -0.00162385
86 1 Na -0.00316366 0.00100030 -0.00190875
87 1 Na 0.00559813 0.00478349 0.00550330
88 1 Na -0.00113422 -0.00062751 0.00026505
89 1 Na 0.00373119 -0.00301180 0.00198617
90 1 Na -0.00388843 0.00049697 -0.00311289
91 1 Na -0.00061108 0.00374443 0.00210114
92 1 Na 0.00079416 0.00312585 0.00353036
93 1 Na -0.00260934 0.00388721 -0.00231934
94 1 Na -0.00331383 -0.00023752 0.00078371
95 1 Na 0.00171472 0.00296783 -0.00343249
96 1 Na 0.00217839 0.00255462 -0.00466881
97 1 Na -0.00060672 0.00145165 0.00422422
98 1 Na 0.00180164 -0.00058153 0.00062171
99 1 Na 0.00487802 0.00076232 0.00460816
100 1 Na 0.00363618 0.00068672 0.00324568
101 1 Na 0.00211095 0.00067315 -0.00216997
102 1 Na -0.00206563 -0.00032391 -0.00287928
103 1 Na 0.00254969 0.00210830 -0.00290896
104 1 Na 0.00246843 -0.00285497 0.00411978
105 1 Na -0.00198758 -0.00144654 0.00430254
106 1 Na -0.00446024 0.00127658 -0.00488313
107 1 Na -0.00166416 -0.00180478 -0.00405514
108 1 Na -0.00518463 -0.00223662 -0.00465595
109 1 Na 0.00558709 0.00419607 -0.00035314
110 1 Na -0.00293149 -0.00224801 -0.00277004
111 1 Na -0.00215191 0.00322657 -0.00203061
112 1 Na -0.00435072 -0.00390773 -0.00090482
113 1 Na 0.00157202 -0.00044101 -0.00379453
114 1 Na 0.00202180 -0.00472040 -0.00196787
115 1 Na -0.00091502 -0.00186535 -0.00114191
116 1 Na -0.00074292 0.00522180 0.00398204
117 1 Na 0.00423104 0.00210987 -0.00261095
118 1 Na 0.00013304 -0.00110979 0.00270344
119 1 Na 0.00486425 -0.00003153 -0.00435291
120 1 Na -0.00434771 0.00036375 0.00193228
121 1 Na 0.00164228 -0.00223214 0.00095700
122 1 Na 0.00474154 0.00073740 0.00165809
123 1 Na 0.00356352 0.00092122 -0.00336599
124 1 Na 0.00139198 0.00237537 -0.00027714
125 1 Na 0.00050155 0.00253467 -0.00081410
126 1 Na -0.00290445 -0.00239750 -0.00304334
127 1 Na 0.00122983 0.00379697 0.00239045
128 1 Na 0.00165750 -0.00396505 0.00247933
SUM OF ATOMIC FORCES 0.03081680 0.05194626 -0.02487358 0.06532063
Centre of mass motion (COM): x = 0.0000070099
y = 0.0000059685
z = 0.0000041950
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 18
TIME [fs] = 9.000000
CONSERVED QUANTITY [hartree] = -0.603736072383E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 249.49 259.48
ENERGY DRIFT PER ATOM [K] = 0.228452982823E+01 0.371316230370E-01
POTENTIAL ENERGY[hartree] = -0.603757612201E+04 -0.603756744071E+04
KINETIC ENERGY [hartree] = 0.211249496958E+00 0.201605802284E+00
TEMPERATURE [K] = 350.169 334.184
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4224
Total number of matrix elements: 342144
Average number of particle pairs: 66
Maximum number of particle pairs: 84
Average number of matrix element: 5346
Maximum number of matrix elements: 6804
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4032
Percentage non-zero blocks: 48.84
Average number of blocks per CPU: 63
Maximum number of blocks per CPU: 76
Average number of matrix elements per CPU: 5113
Maximum number of matrix elements per CPU: 6166
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9381661595 0.0618338405
Core density on regular grids: 1151.9948835612 -0.0051164388
Total charge density on r-space grids: 0.0567174017
Total charge density g-space grids: 0.0567174017
1 Broy./Diag. 0.10E+00 4.7 0.00648027 -6037.5747888096 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9381660671 0.0618339329
Core density on regular grids: 1151.9948835612 -0.0051164388
Total charge density on r-space grids: 0.0567174940
Total charge density g-space grids: 0.0567174940
2 Broy./Diag. 0.10E+00 6.9 0.00005217 -6037.5545040330 2.03E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9381652565 0.0618347435
Core density on regular grids: 1151.9948835612 -0.0051164388
Total charge density on r-space grids: 0.0567183047
Total charge density g-space grids: 0.0567183047
3 Broy./Diag. 0.10E+00 7.8 0.00043367 -6037.5688781137 -1.44E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9381652260 0.0618347740
Core density on regular grids: 1151.9948835612 -0.0051164388
Total charge density on r-space grids: 0.0567183351
Total charge density g-space grids: 0.0567183351
4 Broy./Diag. 0.10E+00 8.2 0.00006893 -6037.5749761796 -6.10E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9381651891 0.0618348109
Core density on regular grids: 1151.9948835612 -0.0051164388
Total charge density on r-space grids: 0.0567183721
Total charge density g-space grids: 0.0567183721
5 Broy./Diag. 0.10E+00 8.8 0.00018139 -6037.5763619609 -1.39E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9381652473 0.0618347527
Core density on regular grids: 1151.9948835612 -0.0051164388
Total charge density on r-space grids: 0.0567183139
Total charge density g-space grids: 0.0567183139
6 Broy./Diag. 0.10E+00 9.6 0.00006154 -6037.5764612821 -9.93E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9381653479 0.0618346521
Core density on regular grids: 1151.9948835612 -0.0051164388
Total charge density on r-space grids: 0.0567182133
Total charge density g-space grids: 0.0567182133
7 Broy./Diag. 0.10E+00 10.5 0.00011176 -6037.5753862451 1.08E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9381653380 0.0618346620
Core density on regular grids: 1151.9948835612 -0.0051164388
Total charge density on r-space grids: 0.0567182232
Total charge density g-space grids: 0.0567182232
8 Broy./Diag. 0.10E+00 11.6 0.00001070 -6037.5756417205 -2.55E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9381652888 0.0618347112
Core density on regular grids: 1151.9948835612 -0.0051164388
Total charge density on r-space grids: 0.0567182724
Total charge density g-space grids: 0.0567182724
9 Broy./Diag. 0.10E+00 12.9 0.00004500 -6037.5764171237 -7.75E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9381652893 0.0618347107
Core density on regular grids: 1151.9948835612 -0.0051164388
Total charge density on r-space grids: 0.0567182719
Total charge density g-space grids: 0.0567182719
10 Broy./Diag. 0.10E+00 14.3 0.00000301 -6037.5766680635 -2.51E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9381652961 0.0618347039
Core density on regular grids: 1151.9948835612 -0.0051164388
Total charge density on r-space grids: 0.0567182651
Total charge density g-space grids: 0.0567182651
11 Broy./Diag. 0.10E+00 14.4 0.00001413 -6037.5765471007 1.21E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9381652982 0.0618347018
Core density on regular grids: 1151.9948835612 -0.0051164388
Total charge density on r-space grids: 0.0567182630
Total charge density g-space grids: 0.0567182630
12 Broy./Diag. 0.10E+00 14.3 0.00000356 -6037.5764603301 8.68E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9381653004 0.0618346996
Core density on regular grids: 1151.9948835612 -0.0051164388
Total charge density on r-space grids: 0.0567182607
Total charge density g-space grids: 0.0567182607
13 Broy./Diag. 0.10E+00 14.3 0.00000474 -6037.5764075615 5.28E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9381652997 0.0618347003
Core density on regular grids: 1151.9948835612 -0.0051164388
Total charge density on r-space grids: 0.0567182615
Total charge density g-space grids: 0.0567182615
14 Broy./Diag. 0.10E+00 14.3 0.00000353 -6037.5763997560 7.81E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9381652989 0.0618347011
Core density on regular grids: 1151.9948835612 -0.0051164388
Total charge density on r-space grids: 0.0567182623
Total charge density g-space grids: 0.0567182623
15 Broy./Diag. 0.10E+00 14.3 0.00000287 -6037.5764092934 -9.54E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9381652985 0.0618347015
Core density on regular grids: 1151.9948835612 -0.0051164388
Total charge density on r-space grids: 0.0567182627
Total charge density g-space grids: 0.0567182627
16 Broy./Diag. 0.10E+00 14.3 0.00000083 -6037.5764134408 -4.15E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9381652978 0.0618347022
Core density on regular grids: 1151.9948835612 -0.0051164388
Total charge density on r-space grids: 0.0567182634
Total charge density g-space grids: 0.0567182634
17 Broy./Diag. 0.10E+00 14.3 0.00000188 -6037.5764232084 -9.77E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9381652978 0.0618347022
Core density on regular grids: 1151.9948835612 -0.0051164388
Total charge density on r-space grids: 0.0567182633
Total charge density g-space grids: 0.0567182633
18 Broy./Diag. 0.10E+00 14.3 0.00000012 -6037.5764227456 4.63E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9381652983 0.0618347017
Core density on regular grids: 1151.9948835612 -0.0051164388
Total charge density on r-space grids: 0.0567182628
Total charge density g-space grids: 0.0567182628
19 Broy./Diag. 0.10E+00 14.3 0.00000066 -6037.5764130426 9.70E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9381652983 0.0618347017
Core density on regular grids: 1151.9948835612 -0.0051164388
Total charge density on r-space grids: 0.0567182628
Total charge density g-space grids: 0.0567182628
20 Broy./Diag. 0.10E+00 14.3 0.00000004 -6037.5764092355 3.81E-06
*** SCF run converged in 20 steps ***
Electronic density on regular grids: -1151.9381652983 0.0618347017
Core density on regular grids: 1151.9948835612 -0.0051164388
Total charge density on r-space grids: 0.0567182628
Total charge density g-space grids: 0.0567182628
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.72480912988794
Hartree energy: 3418.78876250054509
Exchange-correlation energy: -901.43913324752816
Electronic entropic energy: -0.02010273190682
Fermi energy: 0.04225314005519
Total energy: -6037.57640923551753
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.997646 0.002354
2 Na 1 9.000881 -0.000881
3 Na 1 8.997765 0.002235
4 Na 1 9.002600 -0.002600
5 Na 1 8.994978 0.005022
6 Na 1 9.002030 -0.002030
7 Na 1 8.993405 0.006595
8 Na 1 9.001987 -0.001987
9 Na 1 9.002637 -0.002637
10 Na 1 8.997808 0.002192
11 Na 1 9.005825 -0.005825
12 Na 1 9.000062 -0.000062
13 Na 1 9.003717 -0.003717
14 Na 1 8.991730 0.008270
15 Na 1 9.001726 -0.001726
16 Na 1 9.000599 -0.000599
17 Na 1 8.996109 0.003891
18 Na 1 9.001986 -0.001986
19 Na 1 8.998294 0.001706
20 Na 1 8.999144 0.000856
21 Na 1 9.003215 -0.003215
22 Na 1 8.994943 0.005057
23 Na 1 8.995225 0.004775
24 Na 1 9.005634 -0.005634
25 Na 1 8.998497 0.001503
26 Na 1 9.003469 -0.003469
27 Na 1 8.996563 0.003437
28 Na 1 9.000042 -0.000042
29 Na 1 8.996984 0.003016
30 Na 1 8.999307 0.000693
31 Na 1 8.997586 0.002414
32 Na 1 8.999414 0.000586
33 Na 1 8.999103 0.000897
34 Na 1 8.993287 0.006713
35 Na 1 8.997842 0.002158
36 Na 1 8.996786 0.003214
37 Na 1 9.000553 -0.000553
38 Na 1 8.996802 0.003198
39 Na 1 9.003498 -0.003498
40 Na 1 8.996337 0.003663
41 Na 1 8.997769 0.002231
42 Na 1 9.003092 -0.003092
43 Na 1 9.001994 -0.001994
44 Na 1 9.001526 -0.001526
45 Na 1 8.999961 0.000039
46 Na 1 9.000594 -0.000594
47 Na 1 8.998095 0.001905
48 Na 1 9.004032 -0.004032
49 Na 1 8.995675 0.004325
50 Na 1 8.998267 0.001733
51 Na 1 9.004958 -0.004958
52 Na 1 8.998811 0.001189
53 Na 1 9.003257 -0.003257
54 Na 1 8.997116 0.002884
55 Na 1 9.002557 -0.002557
56 Na 1 9.001349 -0.001349
57 Na 1 9.005286 -0.005286
58 Na 1 9.000957 -0.000957
59 Na 1 8.999027 0.000973
60 Na 1 8.999587 0.000413
61 Na 1 9.002211 -0.002211
62 Na 1 8.999286 0.000714
63 Na 1 9.003211 -0.003211
64 Na 1 8.993820 0.006180
65 Na 1 9.002784 -0.002784
66 Na 1 8.999488 0.000512
67 Na 1 9.000807 -0.000807
68 Na 1 9.000147 -0.000147
69 Na 1 8.997766 0.002234
70 Na 1 8.999922 0.000078
71 Na 1 9.007597 -0.007597
72 Na 1 8.995900 0.004100
73 Na 1 9.004815 -0.004815
74 Na 1 9.000403 -0.000403
75 Na 1 8.999961 0.000039
76 Na 1 9.003544 -0.003544
77 Na 1 8.997020 0.002980
78 Na 1 9.002770 -0.002770
79 Na 1 9.001871 -0.001871
80 Na 1 9.002747 -0.002747
81 Na 1 8.999151 0.000849
82 Na 1 8.994797 0.005203
83 Na 1 8.999548 0.000452
84 Na 1 8.999944 0.000056
85 Na 1 8.995751 0.004249
86 Na 1 8.999125 0.000875
87 Na 1 8.998960 0.001040
88 Na 1 8.999108 0.000892
89 Na 1 8.997555 0.002445
90 Na 1 9.002586 -0.002586
91 Na 1 8.998736 0.001264
92 Na 1 9.002871 -0.002871
93 Na 1 8.999405 0.000595
94 Na 1 9.001172 -0.001172
95 Na 1 9.001191 -0.001191
96 Na 1 8.995371 0.004629
97 Na 1 9.004167 -0.004167
98 Na 1 8.998682 0.001318
99 Na 1 8.995379 0.004621
100 Na 1 9.000773 -0.000773
101 Na 1 8.998747 0.001253
102 Na 1 9.002018 -0.002018
103 Na 1 8.997985 0.002015
104 Na 1 8.997739 0.002261
105 Na 1 9.006474 -0.006474
106 Na 1 8.993348 0.006652
107 Na 1 9.002902 -0.002902
108 Na 1 9.000770 -0.000770
109 Na 1 8.997274 0.002726
110 Na 1 8.996347 0.003653
111 Na 1 9.005789 -0.005789
112 Na 1 9.000527 -0.000527
113 Na 1 8.997695 0.002305
114 Na 1 9.001323 -0.001323
115 Na 1 9.002565 -0.002565
116 Na 1 9.001875 -0.001875
117 Na 1 9.002542 -0.002542
118 Na 1 9.000997 -0.000997
119 Na 1 9.001113 -0.001113
120 Na 1 9.001929 -0.001929
121 Na 1 9.001022 -0.001022
122 Na 1 9.002200 -0.002200
123 Na 1 9.001978 -0.001978
124 Na 1 9.002567 -0.002567
125 Na 1 9.001872 -0.001872
126 Na 1 8.997818 0.002182
127 Na 1 9.004845 -0.004845
128 Na 1 8.997475 0.002525
# Total charge 1152.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.005 -0.005
2 Na 1 9.000 9.003 -0.003
3 Na 1 9.000 9.003 -0.003
4 Na 1 9.000 9.004 -0.004
5 Na 1 9.000 9.005 -0.005
6 Na 1 9.000 9.004 -0.004
7 Na 1 9.000 9.006 -0.006
8 Na 1 9.000 9.003 -0.003
9 Na 1 9.000 9.004 -0.004
10 Na 1 9.000 9.004 -0.004
11 Na 1 9.000 9.002 -0.002
12 Na 1 9.000 9.002 -0.002
13 Na 1 9.000 9.003 -0.003
14 Na 1 9.000 9.005 -0.005
15 Na 1 9.000 9.004 -0.004
16 Na 1 9.000 9.004 -0.004
17 Na 1 9.000 9.005 -0.005
18 Na 1 9.000 9.003 -0.003
19 Na 1 9.000 9.003 -0.003
20 Na 1 9.000 9.004 -0.004
21 Na 1 9.000 9.003 -0.003
22 Na 1 9.000 9.005 -0.005
23 Na 1 9.000 9.006 -0.006
24 Na 1 9.000 9.003 -0.003
25 Na 1 9.000 9.004 -0.004
26 Na 1 9.000 9.003 -0.003
27 Na 1 9.000 9.004 -0.004
28 Na 1 9.000 9.004 -0.004
29 Na 1 9.000 9.004 -0.004
30 Na 1 9.000 9.004 -0.004
31 Na 1 9.000 9.004 -0.004
32 Na 1 9.000 9.003 -0.003
33 Na 1 9.000 9.004 -0.004
34 Na 1 9.000 9.005 -0.005
35 Na 1 9.000 9.005 -0.005
36 Na 1 9.000 9.003 -0.003
37 Na 1 9.000 9.004 -0.004
38 Na 1 9.000 9.004 -0.004
39 Na 1 9.000 9.002 -0.002
40 Na 1 9.000 9.004 -0.004
41 Na 1 9.000 9.003 -0.003
42 Na 1 9.000 9.003 -0.003
43 Na 1 9.000 9.002 -0.002
44 Na 1 9.000 9.003 -0.003
45 Na 1 9.000 9.004 -0.004
46 Na 1 9.000 9.004 -0.004
47 Na 1 9.000 9.003 -0.003
48 Na 1 9.000 9.002 -0.002
49 Na 1 9.000 9.005 -0.005
50 Na 1 9.000 9.003 -0.003
51 Na 1 9.000 9.002 -0.002
52 Na 1 9.000 9.004 -0.004
53 Na 1 9.000 9.003 -0.003
54 Na 1 9.000 9.004 -0.004
55 Na 1 9.000 9.004 -0.004
56 Na 1 9.000 9.003 -0.003
57 Na 1 9.000 9.001 -0.001
58 Na 1 9.000 9.005 -0.005
59 Na 1 9.000 9.002 -0.002
60 Na 1 9.000 9.004 -0.004
61 Na 1 9.000 9.003 -0.003
62 Na 1 9.000 9.002 -0.002
63 Na 1 9.000 9.002 -0.002
64 Na 1 9.000 9.004 -0.004
65 Na 1 9.000 9.005 -0.005
66 Na 1 9.000 9.003 -0.003
67 Na 1 9.000 9.004 -0.004
68 Na 1 9.000 9.004 -0.004
69 Na 1 9.000 9.004 -0.004
70 Na 1 9.000 9.004 -0.004
71 Na 1 9.000 9.004 -0.004
72 Na 1 9.000 9.003 -0.003
73 Na 1 9.000 9.003 -0.003
74 Na 1 9.000 9.004 -0.004
75 Na 1 9.000 9.003 -0.003
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.005 -0.005
78 Na 1 9.000 9.003 -0.003
79 Na 1 9.000 9.003 -0.003
80 Na 1 9.000 9.001 -0.001
81 Na 1 9.000 9.006 -0.006
82 Na 1 9.000 9.004 -0.004
83 Na 1 9.000 9.005 -0.005
84 Na 1 9.000 9.003 -0.003
85 Na 1 9.000 9.005 -0.005
86 Na 1 9.000 9.004 -0.004
87 Na 1 9.000 9.004 -0.004
88 Na 1 9.000 9.004 -0.004
89 Na 1 9.000 9.004 -0.004
90 Na 1 9.000 9.003 -0.003
91 Na 1 9.000 9.003 -0.003
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.004 -0.004
94 Na 1 9.000 9.004 -0.004
95 Na 1 9.000 9.003 -0.003
96 Na 1 9.000 9.004 -0.004
97 Na 1 9.000 9.003 -0.003
98 Na 1 9.000 9.004 -0.004
99 Na 1 9.000 9.004 -0.004
100 Na 1 9.000 9.003 -0.003
101 Na 1 9.000 9.005 -0.005
102 Na 1 9.000 9.003 -0.003
103 Na 1 9.000 9.003 -0.003
104 Na 1 9.000 9.004 -0.004
105 Na 1 9.000 9.003 -0.003
106 Na 1 9.000 9.005 -0.005
107 Na 1 9.000 9.003 -0.003
108 Na 1 9.000 9.003 -0.003
109 Na 1 9.000 9.004 -0.004
110 Na 1 9.000 9.004 -0.004
111 Na 1 9.000 9.002 -0.002
112 Na 1 9.000 9.003 -0.003
113 Na 1 9.000 9.005 -0.005
114 Na 1 9.000 9.004 -0.004
115 Na 1 9.000 9.003 -0.003
116 Na 1 9.000 9.004 -0.004
117 Na 1 9.000 9.002 -0.002
118 Na 1 9.000 9.004 -0.004
119 Na 1 9.000 9.003 -0.003
120 Na 1 9.000 9.003 -0.003
121 Na 1 9.000 9.002 -0.002
122 Na 1 9.000 9.003 -0.003
123 Na 1 9.000 9.002 -0.002
124 Na 1 9.000 9.003 -0.003
125 Na 1 9.000 9.003 -0.003
126 Na 1 9.000 9.003 -0.003
127 Na 1 9.000 9.002 -0.002
128 Na 1 9.000 9.004 -0.004
Total Charge -0.453
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9381652982 0.0618347018
Core density on regular grids: 1151.9948835612 -0.0051164388
Total charge density on r-space grids: 0.0567182630
Total charge density g-space grids: 0.0567182630
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.576413105492065
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na 0.00388056 0.00128533 -0.00283002
2 1 Na 0.00100231 -0.00232479 -0.00207675
3 1 Na -0.00149579 -0.00006083 0.00176238
4 1 Na 0.00092973 0.00385207 -0.00072882
5 1 Na 0.00258604 -0.00012732 0.00245763
6 1 Na -0.00007373 -0.00018381 -0.00480018
7 1 Na 0.00399861 -0.00071833 -0.00142386
8 1 Na -0.00448352 0.00271134 -0.00078798
9 1 Na 0.00267893 -0.00186563 0.00164595
10 1 Na -0.00310334 0.00072572 -0.00110281
11 1 Na -0.00168482 0.00310678 -0.00029032
12 1 Na -0.00043374 -0.00262847 -0.00387130
13 1 Na 0.00440472 0.00164219 0.00318534
14 1 Na 0.00001330 -0.00379289 -0.00217992
15 1 Na -0.00354112 0.00241427 0.00379744
16 1 Na 0.00129062 0.00035414 0.00138520
17 1 Na -0.00394289 0.00436457 -0.00279711
18 1 Na -0.00264508 0.00113191 0.00133660
19 1 Na 0.00081521 0.00375271 -0.00348108
20 1 Na -0.00056547 -0.00168779 0.00097304
21 1 Na 0.00074941 0.00427915 0.00089202
22 1 Na 0.00223301 0.00393118 -0.00249660
23 1 Na 0.00513769 0.00367970 -0.00168780
24 1 Na 0.00232837 -0.00470234 0.00299472
25 1 Na 0.00227307 -0.00100722 -0.00032245
26 1 Na 0.00497474 -0.00263597 -0.00443019
27 1 Na 0.00091298 0.00495438 0.00103183
28 1 Na 0.00171629 0.00363149 0.00373621
29 1 Na -0.00318223 0.00536476 0.00033955
30 1 Na 0.00301852 0.00394912 -0.00296189
31 1 Na -0.00381815 -0.00433298 -0.00213911
32 1 Na -0.00030128 0.00034087 -0.00261702
33 1 Na 0.00088111 -0.00328282 -0.00326432
34 1 Na 0.00192022 0.00111309 0.00014555
35 1 Na 0.00214146 -0.00050006 -0.00003070
36 1 Na 0.00311503 0.00254281 0.00310595
37 1 Na -0.00277689 -0.00139604 -0.00162589
38 1 Na -0.00201884 0.00227083 0.00027859
39 1 Na 0.00403997 -0.00316933 0.00433958
40 1 Na -0.00530440 0.00495355 0.00285083
41 1 Na 0.00293335 0.00294944 -0.00355725
42 1 Na -0.00153255 0.00219261 -0.00131760
43 1 Na -0.00076144 -0.00205511 -0.00167613
44 1 Na 0.00250018 -0.00076367 0.00480823
45 1 Na -0.00367215 -0.00442730 0.00521568
46 1 Na -0.00327603 -0.00151576 0.00136190
47 1 Na 0.00038211 0.00216409 -0.00116833
48 1 Na 0.00110214 0.00470272 0.00395461
49 1 Na -0.00468037 -0.00385253 -0.00191874
50 1 Na 0.00012608 -0.00160655 0.00174005
51 1 Na 0.00060559 0.00431319 0.00460445
52 1 Na -0.00320285 0.00202475 -0.00316829
53 1 Na 0.00065981 0.00012556 -0.00172229
54 1 Na 0.00374453 0.00337781 0.00235437
55 1 Na -0.00472500 -0.00359802 -0.00385886
56 1 Na 0.00082568 0.00122623 -0.00513713
57 1 Na -0.00360388 0.00541795 -0.00089607
58 1 Na 0.00279598 -0.00228258 -0.00427868
59 1 Na 0.00334690 0.00465048 -0.00451387
60 1 Na 0.00184390 -0.00235041 -0.00247816
61 1 Na -0.00124681 -0.00077565 -0.00224225
62 1 Na 0.00093277 0.00192542 0.00280646
63 1 Na -0.00374573 0.00238838 -0.00277686
64 1 Na -0.00192410 0.00045499 -0.00110591
65 1 Na 0.00115555 -0.00197072 0.00422455
66 1 Na 0.00341421 0.00052003 -0.00400899
67 1 Na 0.00020220 -0.00064837 -0.00346351
68 1 Na -0.00413323 -0.00087550 0.00406333
69 1 Na 0.00108841 0.00264966 0.00275433
70 1 Na -0.00220883 0.00177205 0.00058208
71 1 Na -0.00055379 -0.00154795 -0.00060219
72 1 Na 0.00468521 0.00100482 -0.00160357
73 1 Na -0.00007017 -0.00340012 -0.00000235
74 1 Na -0.00103332 0.00452411 0.00067991
75 1 Na 0.00059123 -0.00107151 -0.00157517
76 1 Na -0.00006207 -0.00291192 -0.00208866
77 1 Na 0.00168875 -0.00521225 0.00210808
78 1 Na -0.00147190 0.00334078 0.00449941
79 1 Na 0.00166363 -0.00328895 0.00241044
80 1 Na 0.00254465 0.00104914 -0.00151591
81 1 Na -0.00110384 -0.00120477 0.00203265
82 1 Na -0.00198081 0.00138922 0.00145818
83 1 Na -0.00522095 -0.00310854 0.00464048
84 1 Na -0.00143020 -0.00368513 -0.00143889
85 1 Na 0.00201112 -0.00225792 -0.00138090
86 1 Na -0.00300728 0.00075474 -0.00227130
87 1 Na 0.00543726 0.00402077 0.00533439
88 1 Na -0.00146818 -0.00033999 0.00000143
89 1 Na 0.00315777 -0.00341254 0.00236831
90 1 Na -0.00373676 0.00022309 -0.00292886
91 1 Na -0.00030088 0.00365174 0.00250465
92 1 Na 0.00051742 0.00297023 0.00337663
93 1 Na -0.00238449 0.00373122 -0.00159619
94 1 Na -0.00317547 -0.00053624 0.00113755
95 1 Na 0.00215430 0.00285010 -0.00395341
96 1 Na 0.00196118 0.00236460 -0.00453583
97 1 Na -0.00094068 0.00119674 -0.00468766
98 1 Na 0.00162335 -0.00090647 0.00095051
99 1 Na 0.00478082 0.00044942 0.00448576
100 1 Na 0.00351727 0.00103499 0.00309257
101 1 Na 0.00252383 0.00102137 -0.00198109
102 1 Na -0.00242847 -0.00001061 -0.00271945
103 1 Na 0.00238884 0.00249274 -0.00272879
104 1 Na 0.00227248 -0.00264612 0.00399355
105 1 Na -0.00299937 -0.00182843 0.00428349
106 1 Na -0.00380236 0.00100123 0.00458873
107 1 Na -0.00205678 -0.00106984 -0.00459396
108 1 Na -0.00449282 -0.00258895 -0.00445570
109 1 Na 0.00552889 0.00406484 -0.00068648
110 1 Na -0.00339303 -0.00205503 -0.00322438
111 1 Na -0.00257752 0.00373801 -0.00181943
112 1 Na 0.00544848 -0.00451820 -0.00128221
113 1 Na 0.00256191 -0.00011558 -0.00372609
114 1 Na 0.00182194 -0.00463103 -0.00236147
115 1 Na -0.00009852 -0.00220672 -0.00037534
116 1 Na -0.00110288 0.00525952 0.00458943
117 1 Na 0.00413768 0.00252625 -0.00239846
118 1 Na -0.00014182 -0.00143696 0.00256860
119 1 Na 0.00470838 -0.00034773 -0.00368926
120 1 Na 0.00467017 0.00073292 0.00173798
121 1 Na 0.00142699 -0.00201825 0.00069595
122 1 Na 0.00467996 0.00111671 0.00141469
123 1 Na 0.00343470 0.00130097 -0.00320083
124 1 Na 0.00116473 0.00174750 0.00003026
125 1 Na 0.00084891 0.00237176 -0.00053112
126 1 Na -0.00335950 -0.00220156 -0.00353016
127 1 Na 0.00166389 0.00440088 0.00288571
128 1 Na 0.00143030 -0.00380299 0.00230265
SUM OF ATOMIC FORCES 0.03926920 0.05003666 -0.02581970 0.06864688
Centre of mass motion (COM): x = 0.0000070880
y = 0.0000061171
z = 0.0000040621
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 19
TIME [fs] = 9.500000
CONSERVED QUANTITY [hartree] = -0.603736064995E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 249.51 258.95
ENERGY DRIFT PER ATOM [K] = 0.246680647136E+01 0.165009246633E+00
POTENTIAL ENERGY[hartree] = -0.603757641311E+04 -0.603756791294E+04
KINETIC ENERGY [hartree] = 0.208149350854E+00 0.201950199577E+00
TEMPERATURE [K] = 345.030 334.755
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4224
Total number of matrix elements: 342144
Average number of particle pairs: 66
Maximum number of particle pairs: 84
Average number of matrix element: 5346
Maximum number of matrix elements: 6804
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4032
Percentage non-zero blocks: 48.84
Average number of blocks per CPU: 63
Maximum number of blocks per CPU: 76
Average number of matrix elements per CPU: 5113
Maximum number of matrix elements per CPU: 6166
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9384740998 0.0615259002
Core density on regular grids: 1151.9948799168 -0.0051200832
Total charge density on r-space grids: 0.0564058170
Total charge density g-space grids: 0.0564058170
1 Broy./Diag. 0.10E+00 4.7 0.00653894 -6037.5751219591 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9384740007 0.0615259993
Core density on regular grids: 1151.9948799168 -0.0051200832
Total charge density on r-space grids: 0.0564059161
Total charge density g-space grids: 0.0564059161
2 Broy./Diag. 0.10E+00 6.9 0.00004898 -6037.5520163541 2.31E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9384731330 0.0615268670
Core density on regular grids: 1151.9948799168 -0.0051200832
Total charge density on r-space grids: 0.0564067838
Total charge density g-space grids: 0.0564067838
3 Broy./Diag. 0.10E+00 7.8 0.00040630 -6037.5682907161 -1.63E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9384730996 0.0615269004
Core density on regular grids: 1151.9948799168 -0.0051200832
Total charge density on r-space grids: 0.0564068172
Total charge density g-space grids: 0.0564068172
4 Broy./Diag. 0.10E+00 8.2 0.00007190 -6037.5752013083 -6.91E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9384730593 0.0615269407
Core density on regular grids: 1151.9948799168 -0.0051200832
Total charge density on r-space grids: 0.0564068575
Total charge density g-space grids: 0.0564068575
5 Broy./Diag. 0.10E+00 8.8 0.00018677 -6037.5767958784 -1.59E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9384731225 0.0615268775
Core density on regular grids: 1151.9948799168 -0.0051200832
Total charge density on r-space grids: 0.0564067943
Total charge density g-space grids: 0.0564067943
6 Broy./Diag. 0.10E+00 9.6 0.00006077 -6037.5768929460 -9.71E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9384732331 0.0615267669
Core density on regular grids: 1151.9948799168 -0.0051200832
Total charge density on r-space grids: 0.0564066837
Total charge density g-space grids: 0.0564066837
7 Broy./Diag. 0.10E+00 10.5 0.00011263 -6037.5756260071 1.27E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9384732221 0.0615267779
Core density on regular grids: 1151.9948799168 -0.0051200832
Total charge density on r-space grids: 0.0564066947
Total charge density g-space grids: 0.0564066947
8 Broy./Diag. 0.10E+00 11.6 0.00001110 -6037.5758915017 -2.65E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9384731667 0.0615268333
Core density on regular grids: 1151.9948799168 -0.0051200832
Total charge density on r-space grids: 0.0564067501
Total charge density g-space grids: 0.0564067501
9 Broy./Diag. 0.10E+00 12.9 0.00004693 -6037.5767845062 -8.93E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9384731674 0.0615268326
Core density on regular grids: 1151.9948799168 -0.0051200832
Total charge density on r-space grids: 0.0564067494
Total charge density g-space grids: 0.0564067494
10 Broy./Diag. 0.10E+00 14.3 0.00000292 -6037.5770664910 -2.82E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9384731759 0.0615268241
Core density on regular grids: 1151.9948799168 -0.0051200832
Total charge density on r-space grids: 0.0564067409
Total charge density g-space grids: 0.0564067409
11 Broy./Diag. 0.10E+00 14.4 0.00001395 -6037.5769179151 1.49E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9384731781 0.0615268219
Core density on regular grids: 1151.9948799168 -0.0051200832
Total charge density on r-space grids: 0.0564067387
Total charge density g-space grids: 0.0564067387
12 Broy./Diag. 0.10E+00 14.3 0.00000372 -6037.5768158447 1.02E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9384731806 0.0615268194
Core density on regular grids: 1151.9948799168 -0.0051200832
Total charge density on r-space grids: 0.0564067362
Total charge density g-space grids: 0.0564067362
13 Broy./Diag. 0.10E+00 14.3 0.00000504 -6037.5767569837 5.89E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9384731795 0.0615268205
Core density on regular grids: 1151.9948799168 -0.0051200832
Total charge density on r-space grids: 0.0564067373
Total charge density g-space grids: 0.0564067373
14 Broy./Diag. 0.10E+00 14.3 0.00000382 -6037.5767507437 6.24E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9384731785 0.0615268215
Core density on regular grids: 1151.9948799168 -0.0051200832
Total charge density on r-space grids: 0.0564067383
Total charge density g-space grids: 0.0564067383
15 Broy./Diag. 0.10E+00 14.3 0.00000313 -6037.5767644914 -1.37E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9384731782 0.0615268218
Core density on regular grids: 1151.9948799168 -0.0051200832
Total charge density on r-space grids: 0.0564067386
Total charge density g-space grids: 0.0564067386
16 Broy./Diag. 0.10E+00 14.3 0.00000084 -6037.5767697893 -5.30E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9384731774 0.0615268226
Core density on regular grids: 1151.9948799168 -0.0051200832
Total charge density on r-space grids: 0.0564067394
Total charge density g-space grids: 0.0564067394
17 Broy./Diag. 0.10E+00 14.3 0.00000188 -6037.5767799342 -1.01E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9384731775 0.0615268225
Core density on regular grids: 1151.9948799168 -0.0051200832
Total charge density on r-space grids: 0.0564067393
Total charge density g-space grids: 0.0564067393
18 Broy./Diag. 0.10E+00 14.3 0.00000012 -6037.5767793295 6.05E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9384731781 0.0615268219
Core density on regular grids: 1151.9948799168 -0.0051200832
Total charge density on r-space grids: 0.0564067387
Total charge density g-space grids: 0.0564067387
19 Broy./Diag. 0.10E+00 14.3 0.00000065 -6037.5767686716 1.07E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9384731780 0.0615268220
Core density on regular grids: 1151.9948799168 -0.0051200832
Total charge density on r-space grids: 0.0564067388
Total charge density g-space grids: 0.0564067388
20 Broy./Diag. 0.10E+00 14.3 0.00000004 -6037.5767645457 4.13E-06
*** SCF run converged in 20 steps ***
Electronic density on regular grids: -1151.9384731780 0.0615268220
Core density on regular grids: 1151.9948799168 -0.0051200832
Total charge density on r-space grids: 0.0564067388
Total charge density g-space grids: 0.0564067388
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.72691805204886
Hartree energy: 3418.78710427984151
Exchange-correlation energy: -901.43998667770279
Electronic entropic energy: -0.02005531336826
Fermi energy: 0.04224933736192
Total energy: -6037.57676454569719
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.997518 0.002482
2 Na 1 9.000928 -0.000928
3 Na 1 8.997655 0.002345
4 Na 1 9.002823 -0.002823
5 Na 1 8.994774 0.005226
6 Na 1 9.002076 -0.002076
7 Na 1 8.993100 0.006900
8 Na 1 9.002126 -0.002126
9 Na 1 9.002747 -0.002747
10 Na 1 8.997826 0.002174
11 Na 1 9.006155 -0.006155
12 Na 1 9.000066 -0.000066
13 Na 1 9.003889 -0.003889
14 Na 1 8.991186 0.008814
15 Na 1 9.001862 -0.001862
16 Na 1 9.000739 -0.000739
17 Na 1 8.995842 0.004158
18 Na 1 9.002076 -0.002076
19 Na 1 8.998121 0.001879
20 Na 1 8.999097 0.000903
21 Na 1 9.003558 -0.003558
22 Na 1 8.994629 0.005371
23 Na 1 8.994984 0.005016
24 Na 1 9.006083 -0.006083
25 Na 1 8.998473 0.001527
26 Na 1 9.003643 -0.003643
27 Na 1 8.996393 0.003607
28 Na 1 8.999966 0.000034
29 Na 1 8.996730 0.003270
30 Na 1 8.999319 0.000681
31 Na 1 8.997483 0.002517
32 Na 1 8.999388 0.000612
33 Na 1 8.999141 0.000859
34 Na 1 8.992879 0.007121
35 Na 1 8.997786 0.002214
36 Na 1 8.996573 0.003427
37 Na 1 9.000588 -0.000588
38 Na 1 8.996603 0.003397
39 Na 1 9.003646 -0.003646
40 Na 1 8.996140 0.003860
41 Na 1 8.997442 0.002558
42 Na 1 9.003225 -0.003225
43 Na 1 9.002088 -0.002088
44 Na 1 9.001555 -0.001555
45 Na 1 8.999931 0.000069
46 Na 1 9.000575 -0.000575
47 Na 1 8.998030 0.001970
48 Na 1 9.004163 -0.004163
49 Na 1 8.995393 0.004607
50 Na 1 8.998076 0.001924
51 Na 1 9.005215 -0.005215
52 Na 1 8.998702 0.001298
53 Na 1 9.003498 -0.003498
54 Na 1 8.996895 0.003105
55 Na 1 9.002790 -0.002790
56 Na 1 9.001398 -0.001398
57 Na 1 9.005638 -0.005638
58 Na 1 9.001027 -0.001027
59 Na 1 8.999024 0.000976
60 Na 1 8.999491 0.000509
61 Na 1 9.002348 -0.002348
62 Na 1 8.999202 0.000798
63 Na 1 9.003303 -0.003303
64 Na 1 8.993400 0.006600
65 Na 1 9.003013 -0.003013
66 Na 1 8.999428 0.000572
67 Na 1 9.000933 -0.000933
68 Na 1 9.000221 -0.000221
69 Na 1 8.997606 0.002394
70 Na 1 9.000044 -0.000044
71 Na 1 9.008161 -0.008161
72 Na 1 8.995582 0.004418
73 Na 1 9.005093 -0.005093
74 Na 1 9.000428 -0.000428
75 Na 1 8.999949 0.000051
76 Na 1 9.003753 -0.003753
77 Na 1 8.996913 0.003087
78 Na 1 9.002943 -0.002943
79 Na 1 9.001972 -0.001972
80 Na 1 9.002850 -0.002850
81 Na 1 8.999198 0.000802
82 Na 1 8.994493 0.005507
83 Na 1 8.999533 0.000467
84 Na 1 8.999980 0.000020
85 Na 1 8.995469 0.004531
86 Na 1 8.999141 0.000859
87 Na 1 8.998959 0.001041
88 Na 1 8.999058 0.000942
89 Na 1 8.997481 0.002519
90 Na 1 9.002673 -0.002673
91 Na 1 8.998665 0.001335
92 Na 1 9.002975 -0.002975
93 Na 1 8.999392 0.000608
94 Na 1 9.001251 -0.001251
95 Na 1 9.001278 -0.001278
96 Na 1 8.995096 0.004904
97 Na 1 9.004465 -0.004465
98 Na 1 8.998557 0.001443
99 Na 1 8.995148 0.004852
100 Na 1 9.000729 -0.000729
101 Na 1 8.998698 0.001302
102 Na 1 9.002125 -0.002125
103 Na 1 8.997850 0.002150
104 Na 1 8.997558 0.002442
105 Na 1 9.006981 -0.006981
106 Na 1 8.992837 0.007163
107 Na 1 9.003131 -0.003131
108 Na 1 9.000779 -0.000779
109 Na 1 8.997076 0.002924
110 Na 1 8.996132 0.003868
111 Na 1 9.006056 -0.006056
112 Na 1 9.000562 -0.000562
113 Na 1 8.997658 0.002342
114 Na 1 9.001363 -0.001363
115 Na 1 9.002831 -0.002831
116 Na 1 9.002009 -0.002009
117 Na 1 9.002593 -0.002593
118 Na 1 9.000999 -0.000999
119 Na 1 9.001165 -0.001165
120 Na 1 9.001943 -0.001943
121 Na 1 9.001088 -0.001088
122 Na 1 9.002292 -0.002292
123 Na 1 9.002090 -0.002090
124 Na 1 9.002684 -0.002684
125 Na 1 9.001907 -0.001907
126 Na 1 8.997690 0.002310
127 Na 1 9.005178 -0.005178
128 Na 1 8.997279 0.002721
# Total charge 1152.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.005 -0.005
2 Na 1 9.000 9.003 -0.003
3 Na 1 9.000 9.003 -0.003
4 Na 1 9.000 9.004 -0.004
5 Na 1 9.000 9.005 -0.005
6 Na 1 9.000 9.004 -0.004
7 Na 1 9.000 9.006 -0.006
8 Na 1 9.000 9.003 -0.003
9 Na 1 9.000 9.004 -0.004
10 Na 1 9.000 9.004 -0.004
11 Na 1 9.000 9.002 -0.002
12 Na 1 9.000 9.002 -0.002
13 Na 1 9.000 9.003 -0.003
14 Na 1 9.000 9.005 -0.005
15 Na 1 9.000 9.004 -0.004
16 Na 1 9.000 9.004 -0.004
17 Na 1 9.000 9.005 -0.005
18 Na 1 9.000 9.003 -0.003
19 Na 1 9.000 9.003 -0.003
20 Na 1 9.000 9.004 -0.004
21 Na 1 9.000 9.003 -0.003
22 Na 1 9.000 9.005 -0.005
23 Na 1 9.000 9.006 -0.006
24 Na 1 9.000 9.003 -0.003
25 Na 1 9.000 9.004 -0.004
26 Na 1 9.000 9.003 -0.003
27 Na 1 9.000 9.004 -0.004
28 Na 1 9.000 9.004 -0.004
29 Na 1 9.000 9.004 -0.004
30 Na 1 9.000 9.004 -0.004
31 Na 1 9.000 9.005 -0.005
32 Na 1 9.000 9.003 -0.003
33 Na 1 9.000 9.004 -0.004
34 Na 1 9.000 9.005 -0.005
35 Na 1 9.000 9.005 -0.005
36 Na 1 9.000 9.003 -0.003
37 Na 1 9.000 9.004 -0.004
38 Na 1 9.000 9.004 -0.004
39 Na 1 9.000 9.002 -0.002
40 Na 1 9.000 9.004 -0.004
41 Na 1 9.000 9.003 -0.003
42 Na 1 9.000 9.003 -0.003
43 Na 1 9.000 9.002 -0.002
44 Na 1 9.000 9.003 -0.003
45 Na 1 9.000 9.004 -0.004
46 Na 1 9.000 9.004 -0.004
47 Na 1 9.000 9.003 -0.003
48 Na 1 9.000 9.002 -0.002
49 Na 1 9.000 9.005 -0.005
50 Na 1 9.000 9.003 -0.003
51 Na 1 9.000 9.002 -0.002
52 Na 1 9.000 9.004 -0.004
53 Na 1 9.000 9.003 -0.003
54 Na 1 9.000 9.004 -0.004
55 Na 1 9.000 9.004 -0.004
56 Na 1 9.000 9.003 -0.003
57 Na 1 9.000 9.001 -0.001
58 Na 1 9.000 9.005 -0.005
59 Na 1 9.000 9.002 -0.002
60 Na 1 9.000 9.004 -0.004
61 Na 1 9.000 9.003 -0.003
62 Na 1 9.000 9.002 -0.002
63 Na 1 9.000 9.002 -0.002
64 Na 1 9.000 9.004 -0.004
65 Na 1 9.000 9.005 -0.005
66 Na 1 9.000 9.003 -0.003
67 Na 1 9.000 9.004 -0.004
68 Na 1 9.000 9.004 -0.004
69 Na 1 9.000 9.004 -0.004
70 Na 1 9.000 9.004 -0.004
71 Na 1 9.000 9.004 -0.004
72 Na 1 9.000 9.003 -0.003
73 Na 1 9.000 9.003 -0.003
74 Na 1 9.000 9.004 -0.004
75 Na 1 9.000 9.003 -0.003
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.005 -0.005
78 Na 1 9.000 9.003 -0.003
79 Na 1 9.000 9.003 -0.003
80 Na 1 9.000 9.001 -0.001
81 Na 1 9.000 9.006 -0.006
82 Na 1 9.000 9.004 -0.004
83 Na 1 9.000 9.005 -0.005
84 Na 1 9.000 9.003 -0.003
85 Na 1 9.000 9.005 -0.005
86 Na 1 9.000 9.004 -0.004
87 Na 1 9.000 9.004 -0.004
88 Na 1 9.000 9.004 -0.004
89 Na 1 9.000 9.005 -0.005
90 Na 1 9.000 9.003 -0.003
91 Na 1 9.000 9.004 -0.004
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.004 -0.004
94 Na 1 9.000 9.004 -0.004
95 Na 1 9.000 9.003 -0.003
96 Na 1 9.000 9.004 -0.004
97 Na 1 9.000 9.003 -0.003
98 Na 1 9.000 9.004 -0.004
99 Na 1 9.000 9.004 -0.004
100 Na 1 9.000 9.003 -0.003
101 Na 1 9.000 9.005 -0.005
102 Na 1 9.000 9.003 -0.003
103 Na 1 9.000 9.003 -0.003
104 Na 1 9.000 9.004 -0.004
105 Na 1 9.000 9.003 -0.003
106 Na 1 9.000 9.005 -0.005
107 Na 1 9.000 9.003 -0.003
108 Na 1 9.000 9.003 -0.003
109 Na 1 9.000 9.004 -0.004
110 Na 1 9.000 9.004 -0.004
111 Na 1 9.000 9.002 -0.002
112 Na 1 9.000 9.003 -0.003
113 Na 1 9.000 9.005 -0.005
114 Na 1 9.000 9.004 -0.004
115 Na 1 9.000 9.003 -0.003
116 Na 1 9.000 9.004 -0.004
117 Na 1 9.000 9.002 -0.002
118 Na 1 9.000 9.004 -0.004
119 Na 1 9.000 9.003 -0.003
120 Na 1 9.000 9.003 -0.003
121 Na 1 9.000 9.002 -0.002
122 Na 1 9.000 9.003 -0.003
123 Na 1 9.000 9.002 -0.002
124 Na 1 9.000 9.003 -0.003
125 Na 1 9.000 9.003 -0.003
126 Na 1 9.000 9.003 -0.003
127 Na 1 9.000 9.002 -0.002
128 Na 1 9.000 9.004 -0.004
Total Charge -0.454
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9384731779 0.0615268221
Core density on regular grids: 1151.9948799168 -0.0051200832
Total charge density on r-space grids: 0.0564067389
Total charge density g-space grids: 0.0564067389
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.576768813512899
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na 0.00328361 0.00160344 -0.00261772
2 1 Na 0.00074963 -0.00212563 -0.00186962
3 1 Na -0.00128426 0.00023671 0.00212369
4 1 Na 0.00013805 -0.00509645 -0.00105103
5 1 Na 0.00195725 0.00015189 0.00227186
6 1 Na -0.00038260 0.00012664 0.00407876
7 1 Na 0.00389713 -0.00043785 -0.00175629
8 1 Na -0.00392770 0.00308326 -0.00047611
9 1 Na 0.00314134 -0.00227573 0.00203974
10 1 Na -0.00294630 -0.00001660 -0.00084694
11 1 Na -0.00144500 0.00251891 -0.00000138
12 1 Na -0.00077572 -0.00247385 -0.00436973
13 1 Na 0.00432757 0.00141025 0.00362145
14 1 Na 0.00033201 -0.00369066 -0.00254683
15 1 Na -0.00336235 0.00174495 0.00364989
16 1 Na 0.00061280 0.00008890 0.00117624
17 1 Na -0.00381476 -0.00541056 -0.00327192
18 1 Na -0.00245888 0.00089512 0.00110071
19 1 Na 0.00052494 0.00360478 -0.00330827
20 1 Na -0.00028362 -0.00202185 0.00073665
21 1 Na 0.00046674 0.00418180 0.00011894
22 1 Na 0.00261872 0.00384494 -0.00230026
23 1 Na 0.00452588 0.00346994 -0.00139589
24 1 Na 0.00340586 -0.00468817 0.00288612
25 1 Na 0.00267724 -0.00133883 -0.00003781
26 1 Na 0.00438691 -0.00303684 -0.00500609
27 1 Na 0.00063077 -0.00388137 0.00076306
28 1 Na 0.00148011 0.00349705 0.00358367
29 1 Na -0.00250253 0.00523063 0.00004724
30 1 Na 0.00347673 0.00388655 -0.00280115
31 1 Na -0.00372311 0.00525729 -0.00253550
32 1 Na -0.00000790 0.00008170 -0.00300004
33 1 Na 0.00009575 -0.00378213 -0.00376796
34 1 Na 0.00174012 0.00145238 0.00045220
35 1 Na 0.00151899 -0.00079441 0.00026172
36 1 Na 0.00360660 0.00298915 0.00298589
37 1 Na -0.00216440 -0.00172183 -0.00136199
38 1 Na -0.00178859 0.00164289 0.00000216
39 1 Na 0.00389181 -0.00299415 0.00421507
40 1 Na -0.00461944 0.00477197 0.00265053
41 1 Na 0.00272834 0.00273785 -0.00291169
42 1 Na -0.00130735 0.00257276 -0.00106787
43 1 Na -0.00048965 -0.00184545 -0.00144061
44 1 Na 0.00230440 -0.00046399 0.00471440
45 1 Na -0.00300914 -0.00378664 0.00506403
46 1 Na -0.00312836 -0.00127478 0.00171184
47 1 Na 0.00011330 0.00196485 -0.00045157
48 1 Na 0.00082574 0.00410761 0.00376122
49 1 Na -0.00405230 -0.00363234 -0.00166172
50 1 Na -0.00015224 -0.00136796 0.00152339
51 1 Na 0.00030719 0.00418014 0.00447845
52 1 Na -0.00369295 0.00244934 -0.00367848
53 1 Na 0.00040485 -0.00065680 -0.00206812
54 1 Na 0.00359568 0.00322575 0.00217770
55 1 Na -0.00403588 -0.00341214 -0.00317452
56 1 Na 0.00119044 0.00160911 -0.00510437
57 1 Na -0.00408174 0.00542393 -0.00060641
58 1 Na 0.00217722 -0.00207636 -0.00476936
59 1 Na 0.00317770 0.00450030 0.00527540
60 1 Na 0.00162176 -0.00211696 -0.00226352
61 1 Na -0.00100138 -0.00110026 -0.00262096
62 1 Na 0.00068196 0.00231000 0.00267360
63 1 Na -0.00359512 0.00219518 -0.00256472
64 1 Na -0.00230390 0.00080577 -0.00144100
65 1 Na 0.00156039 -0.00239542 -0.00497712
66 1 Na 0.00333148 0.00088786 -0.00455058
67 1 Na 0.00055104 -0.00100391 -0.00395971
68 1 Na -0.00457079 -0.00122151 0.00353283
69 1 Na 0.00083930 0.00245805 0.00258244
70 1 Na -0.00258530 0.00159508 0.00143347
71 1 Na -0.00087625 -0.00192427 -0.00140877
72 1 Na 0.00461732 0.00134778 -0.00133585
73 1 Na -0.00035775 -0.00283491 -0.00029700
74 1 Na -0.00074614 0.00396850 0.00099762
75 1 Na 0.00090965 -0.00082560 -0.00135709
76 1 Na 0.00024182 -0.00229446 -0.00184739
77 1 Na 0.00201793 -0.00459864 0.00138219
78 1 Na -0.00117676 0.00313553 -0.00473085
79 1 Na 0.00145493 -0.00315272 0.00281286
80 1 Na 0.00237147 0.00031135 -0.00125773
81 1 Na -0.00084341 -0.00150918 0.00138336
82 1 Na -0.00130976 0.00116812 0.00177415
83 1 Na -0.00506035 -0.00245257 0.00449321
84 1 Na -0.00117931 -0.00415557 -0.00181489
85 1 Na 0.00237732 -0.00206536 -0.00113160
86 1 Na -0.00284760 0.00049801 -0.00262823
87 1 Na 0.00529495 0.00337512 0.00517972
88 1 Na -0.00180477 -0.00004647 -0.00026794
89 1 Na 0.00257898 -0.00384436 0.00276967
90 1 Na -0.00358264 -0.00004437 -0.00274601
91 1 Na 0.00001885 0.00356412 0.00289157
92 1 Na 0.00023554 0.00281248 0.00321818
93 1 Na -0.00216418 0.00358345 -0.00084451
94 1 Na -0.00303343 -0.00083553 0.00148980
95 1 Na 0.00260856 0.00271938 0.00540945
96 1 Na 0.00174305 0.00217439 -0.00439637
97 1 Na -0.00124331 0.00091969 -0.00412823
98 1 Na 0.00144129 -0.00123900 0.00127837
99 1 Na 0.00468031 0.00013882 0.00435434
100 1 Na 0.00339809 0.00137870 0.00293627
101 1 Na 0.00294607 0.00137219 -0.00178003
102 1 Na -0.00279848 0.00030670 -0.00255765
103 1 Na 0.00222874 0.00287435 -0.00254650
104 1 Na 0.00207728 -0.00243495 0.00386867
105 1 Na -0.00416998 -0.00225510 0.00427069
106 1 Na -0.00307773 0.00070814 0.00389956
107 1 Na -0.00242399 -0.00027498 0.00458426
108 1 Na -0.00383674 -0.00296007 -0.00428334
109 1 Na 0.00546567 0.00392924 -0.00101147
110 1 Na -0.00388915 -0.00185496 -0.00370951
111 1 Na -0.00302753 0.00429212 -0.00160098
112 1 Na 0.00482087 0.00530073 -0.00158831
113 1 Na 0.00359305 0.00021897 -0.00368207
114 1 Na 0.00162202 -0.00452821 -0.00274917
115 1 Na 0.00074898 -0.00259736 0.00043020
116 1 Na -0.00141837 0.00516405 -0.00525997
117 1 Na 0.00404616 0.00293332 -0.00218309
118 1 Na -0.00041607 -0.00176528 0.00242849
119 1 Na 0.00456466 -0.00065341 -0.00305404
120 1 Na 0.00411575 0.00107310 0.00150253
121 1 Na 0.00121061 -0.00179895 0.00043544
122 1 Na 0.00462239 0.00149214 0.00116728
123 1 Na 0.00330276 0.00167086 -0.00303397
124 1 Na 0.00094457 0.00111331 0.00033289
125 1 Na 0.00117391 0.00221509 -0.00024692
126 1 Na -0.00384701 -0.00200529 -0.00403907
127 1 Na 0.00210057 0.00506606 0.00340354
128 1 Na 0.00120209 -0.00363928 0.00211016
SUM OF ATOMIC FORCES 0.03704957 0.03888831 -0.01865456 0.05685916
Centre of mass motion (COM): x = 0.0000072475
y = 0.0000062993
z = 0.0000039829
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 20
TIME [fs] = 10.000000
CONSERVED QUANTITY [hartree] = -0.603736057857E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 249.46 258.48
ENERGY DRIFT PER ATOM [K] = 0.264289598163E+01 0.288903583383E+00
POTENTIAL ENERGY[hartree] = -0.603757676881E+04 -0.603756835574E+04
KINETIC ENERGY [hartree] = 0.209282453478E+00 0.202316812272E+00
TEMPERATURE [K] = 346.909 335.362
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4224
Total number of matrix elements: 342144
Average number of particle pairs: 66
Maximum number of particle pairs: 84
Average number of matrix element: 5346
Maximum number of matrix elements: 6804
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4032
Percentage non-zero blocks: 48.84
Average number of blocks per CPU: 63
Maximum number of blocks per CPU: 76
Average number of matrix elements per CPU: 5113
Maximum number of matrix elements per CPU: 6166
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9387807416 0.0612192584
Core density on regular grids: 1151.9948825114 -0.0051174886
Total charge density on r-space grids: 0.0561017698
Total charge density g-space grids: 0.0561017698
1 Broy./Diag. 0.10E+00 4.7 0.01861543 -6037.5751033758 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9387806510 0.0612193490
Core density on regular grids: 1151.9948825114 -0.0051174886
Total charge density on r-space grids: 0.0561018604
Total charge density g-space grids: 0.0561018604
2 Broy./Diag. 0.10E+00 6.9 0.00005493 -6037.5606051217 1.45E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9387798567 0.0612201433
Core density on regular grids: 1151.9948825114 -0.0051174886
Total charge density on r-space grids: 0.0561026547
Total charge density g-space grids: 0.0561026547
3 Broy./Diag. 0.10E+00 7.8 0.00045544 -6037.5710858019 -1.05E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9387798247 0.0612201753
Core density on regular grids: 1151.9948825114 -0.0051174886
Total charge density on r-space grids: 0.0561026867
Total charge density g-space grids: 0.0561026867
4 Broy./Diag. 0.10E+00 8.2 0.00007069 -6037.5756203225 -4.53E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9387797807 0.0612202193
Core density on regular grids: 1151.9948825114 -0.0051174886
Total charge density on r-space grids: 0.0561027307
Total charge density g-space grids: 0.0561027307
5 Broy./Diag. 0.10E+00 8.8 0.00019282 -6037.5767273373 -1.11E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9387798344 0.0612201656
Core density on regular grids: 1151.9948825114 -0.0051174886
Total charge density on r-space grids: 0.0561026769
Total charge density g-space grids: 0.0561026769
6 Broy./Diag. 0.10E+00 9.6 0.00007125 -6037.5769360141 -2.09E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9387799219 0.0612200781
Core density on regular grids: 1151.9948825114 -0.0051174886
Total charge density on r-space grids: 0.0561025895
Total charge density g-space grids: 0.0561025895
7 Broy./Diag. 0.10E+00 10.5 0.00011180 -6037.5763555181 5.80E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9387799143 0.0612200857
Core density on regular grids: 1151.9948825114 -0.0051174886
Total charge density on r-space grids: 0.0561025971
Total charge density g-space grids: 0.0561025971
8 Broy./Diag. 0.10E+00 11.6 0.00001255 -6037.5766594135 -3.04E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9387798796 0.0612201204
Core density on regular grids: 1151.9948825114 -0.0051174886
Total charge density on r-space grids: 0.0561026318
Total charge density g-space grids: 0.0561026318
9 Broy./Diag. 0.10E+00 12.9 0.00004552 -6037.5771603787 -5.01E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9387798795 0.0612201205
Core density on regular grids: 1151.9948825114 -0.0051174886
Total charge density on r-space grids: 0.0561026319
Total charge density g-space grids: 0.0561026319
10 Broy./Diag. 0.10E+00 14.2 0.00000455 -6037.5773455309 -1.85E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9387798817 0.0612201183
Core density on regular grids: 1151.9948825114 -0.0051174886
Total charge density on r-space grids: 0.0561026297
Total charge density g-space grids: 0.0561026297
11 Broy./Diag. 0.10E+00 14.3 0.00002397 -6037.5772888784 5.67E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9387798831 0.0612201169
Core density on regular grids: 1151.9948825114 -0.0051174886
Total charge density on r-space grids: 0.0561026282
Total charge density g-space grids: 0.0561026282
12 Broy./Diag. 0.10E+00 14.2 0.00000463 -6037.5772359373 5.29E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9387798849 0.0612201151
Core density on regular grids: 1151.9948825114 -0.0051174886
Total charge density on r-space grids: 0.0561026265
Total charge density g-space grids: 0.0561026265
13 Broy./Diag. 0.10E+00 14.2 0.00000546 -6037.5771982617 3.77E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9387798850 0.0612201150
Core density on regular grids: 1151.9948825114 -0.0051174886
Total charge density on r-space grids: 0.0561026264
Total charge density g-space grids: 0.0561026264
14 Broy./Diag. 0.10E+00 14.3 0.00000480 -6037.5771840649 1.42E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9387798849 0.0612201151
Core density on regular grids: 1151.9948825114 -0.0051174886
Total charge density on r-space grids: 0.0561026265
Total charge density g-space grids: 0.0561026265
15 Broy./Diag. 0.10E+00 14.2 0.00000378 -6037.5771817758 2.29E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9387798846 0.0612201154
Core density on regular grids: 1151.9948825114 -0.0051174886
Total charge density on r-space grids: 0.0561026268
Total charge density g-space grids: 0.0561026268
16 Broy./Diag. 0.10E+00 14.3 0.00000096 -6037.5771823788 -6.03E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9387798837 0.0612201163
Core density on regular grids: 1151.9948825114 -0.0051174886
Total charge density on r-space grids: 0.0561026276
Total charge density g-space grids: 0.0561026276
17 Broy./Diag. 0.10E+00 14.2 0.00000224 -6037.5771909342 -8.56E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9387798838 0.0612201162
Core density on regular grids: 1151.9948825114 -0.0051174886
Total charge density on r-space grids: 0.0561026276
Total charge density g-space grids: 0.0561026276
18 Broy./Diag. 0.10E+00 14.3 0.00000014 -6037.5771904022 5.32E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9387798842 0.0612201158
Core density on regular grids: 1151.9948825114 -0.0051174886
Total charge density on r-space grids: 0.0561026272
Total charge density g-space grids: 0.0561026272
19 Broy./Diag. 0.10E+00 14.3 0.00000071 -6037.5771829914 7.41E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9387798842 0.0612201158
Core density on regular grids: 1151.9948825114 -0.0051174886
Total charge density on r-space grids: 0.0561026272
Total charge density g-space grids: 0.0561026272
20 Broy./Diag. 0.10E+00 14.3 0.00000004 -6037.5771799659 3.03E-06
*** SCF run converged in 20 steps ***
Electronic density on regular grids: -1151.9387798842 0.0612201158
Core density on regular grids: 1151.9948825114 -0.0051174886
Total charge density on r-space grids: 0.0561026272
Total charge density g-space grids: 0.0561026272
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.72923287683625
Hartree energy: 3418.78524647834956
Exchange-correlation energy: -901.44091068499245
Electronic entropic energy: -0.02000374955977
Fermi energy: 0.04224104432309
Total energy: -6037.57717996585234
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.997428 0.002572
2 Na 1 9.000865 -0.000865
3 Na 1 8.997746 0.002254
4 Na 1 9.002889 -0.002889
5 Na 1 8.994339 0.005661
6 Na 1 9.002303 -0.002303
7 Na 1 8.992942 0.007058
8 Na 1 9.002083 -0.002083
9 Na 1 9.002755 -0.002755
10 Na 1 8.997917 0.002083
11 Na 1 9.006423 -0.006423
12 Na 1 9.000917 -0.000917
13 Na 1 9.005993 -0.005993
14 Na 1 8.996769 0.003231
15 Na 1 9.001776 -0.001776
16 Na 1 9.001838 -0.001838
17 Na 1 8.995880 0.004120
18 Na 1 9.002281 -0.002281
19 Na 1 8.997938 0.002062
20 Na 1 8.999940 0.000060
21 Na 1 8.992211 0.007789
22 Na 1 9.000397 -0.000397
23 Na 1 8.991718 0.008282
24 Na 1 9.007494 -0.007494
25 Na 1 8.998311 0.001689
26 Na 1 9.003700 -0.003700
27 Na 1 8.996127 0.003873
28 Na 1 8.999635 0.000365
29 Na 1 8.998437 0.001563
30 Na 1 8.999397 0.000603
31 Na 1 8.997350 0.002650
32 Na 1 8.999107 0.000893
33 Na 1 8.999409 0.000591
34 Na 1 8.992701 0.007299
35 Na 1 8.997777 0.002223
36 Na 1 8.996198 0.003802
37 Na 1 9.000773 -0.000773
38 Na 1 8.996214 0.003786
39 Na 1 9.003574 -0.003574
40 Na 1 8.995867 0.004133
41 Na 1 8.997072 0.002928
42 Na 1 9.003296 -0.003296
43 Na 1 9.002110 -0.002110
44 Na 1 9.001531 -0.001531
45 Na 1 8.999769 0.000231
46 Na 1 9.001383 -0.001383
47 Na 1 8.999958 0.000042
48 Na 1 9.005334 -0.005334
49 Na 1 8.995169 0.004831
50 Na 1 8.997776 0.002224
51 Na 1 9.005682 -0.005682
52 Na 1 8.998633 0.001367
53 Na 1 9.001145 -0.001145
54 Na 1 8.997641 0.002359
55 Na 1 8.991040 0.008960
56 Na 1 9.002584 -0.002584
57 Na 1 9.005912 -0.005912
58 Na 1 9.001313 -0.001313
59 Na 1 8.998902 0.001098
60 Na 1 8.999266 0.000734
61 Na 1 9.002401 -0.002401
62 Na 1 8.998892 0.001108
63 Na 1 9.005185 -0.005185
64 Na 1 8.992893 0.007107
65 Na 1 9.003317 -0.003317
66 Na 1 8.998901 0.001099
67 Na 1 9.000885 -0.000885
68 Na 1 9.000579 -0.000579
69 Na 1 8.997441 0.002559
70 Na 1 9.000047 -0.000047
71 Na 1 9.008940 -0.008940
72 Na 1 8.995456 0.004544
73 Na 1 9.005310 -0.005310
74 Na 1 9.000518 -0.000518
75 Na 1 8.999928 0.000072
76 Na 1 9.003946 -0.003946
77 Na 1 8.996706 0.003294
78 Na 1 9.003232 -0.003232
79 Na 1 9.002022 -0.002022
80 Na 1 9.002898 -0.002898
81 Na 1 8.999164 0.000836
82 Na 1 8.994289 0.005711
83 Na 1 8.999467 0.000533
84 Na 1 9.000014 -0.000014
85 Na 1 8.995497 0.004503
86 Na 1 8.999216 0.000784
87 Na 1 8.998839 0.001161
88 Na 1 8.998976 0.001024
89 Na 1 8.997325 0.002675
90 Na 1 9.002308 -0.002308
91 Na 1 8.998592 0.001408
92 Na 1 9.003337 -0.003337
93 Na 1 8.999324 0.000676
94 Na 1 9.001170 -0.001170
95 Na 1 9.001302 -0.001302
96 Na 1 8.995036 0.004964
97 Na 1 9.004614 -0.004614
98 Na 1 8.998686 0.001314
99 Na 1 8.995083 0.004917
100 Na 1 9.000585 -0.000585
101 Na 1 8.998821 0.001179
102 Na 1 9.002046 -0.002046
103 Na 1 8.997747 0.002253
104 Na 1 8.997256 0.002744
105 Na 1 9.007461 -0.007461
106 Na 1 8.992287 0.007713
107 Na 1 9.003280 -0.003280
108 Na 1 9.001802 -0.001802
109 Na 1 8.996778 0.003222
110 Na 1 8.996970 0.003030
111 Na 1 9.006226 -0.006226
112 Na 1 9.000638 -0.000638
113 Na 1 8.997669 0.002331
114 Na 1 9.001385 -0.001385
115 Na 1 9.003032 -0.003032
116 Na 1 9.003188 -0.003188
117 Na 1 9.002626 -0.002626
118 Na 1 9.001991 -0.001991
119 Na 1 9.001525 -0.001525
120 Na 1 9.001992 -0.001992
121 Na 1 9.001092 -0.001092
122 Na 1 9.002637 -0.002637
123 Na 1 9.002016 -0.002016
124 Na 1 9.002796 -0.002796
125 Na 1 9.001879 -0.001879
126 Na 1 8.997345 0.002655
127 Na 1 9.005364 -0.005364
128 Na 1 8.996891 0.003109
# Total charge 1152.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.005 -0.005
2 Na 1 9.000 9.003 -0.003
3 Na 1 9.000 9.003 -0.003
4 Na 1 9.000 9.004 -0.004
5 Na 1 9.000 9.005 -0.005
6 Na 1 9.000 9.004 -0.004
7 Na 1 9.000 9.006 -0.006
8 Na 1 9.000 9.003 -0.003
9 Na 1 9.000 9.004 -0.004
10 Na 1 9.000 9.004 -0.004
11 Na 1 9.000 9.001 -0.001
12 Na 1 9.000 9.002 -0.002
13 Na 1 9.000 9.003 -0.003
14 Na 1 9.000 9.005 -0.005
15 Na 1 9.000 9.003 -0.003
16 Na 1 9.000 9.004 -0.004
17 Na 1 9.000 9.005 -0.005
18 Na 1 9.000 9.003 -0.003
19 Na 1 9.000 9.004 -0.004
20 Na 1 9.000 9.004 -0.004
21 Na 1 9.000 9.003 -0.003
22 Na 1 9.000 9.005 -0.005
23 Na 1 9.000 9.006 -0.006
24 Na 1 9.000 9.003 -0.003
25 Na 1 9.000 9.004 -0.004
26 Na 1 9.000 9.003 -0.003
27 Na 1 9.000 9.004 -0.004
28 Na 1 9.000 9.004 -0.004
29 Na 1 9.000 9.004 -0.004
30 Na 1 9.000 9.004 -0.004
31 Na 1 9.000 9.005 -0.005
32 Na 1 9.000 9.003 -0.003
33 Na 1 9.000 9.005 -0.005
34 Na 1 9.000 9.006 -0.006
35 Na 1 9.000 9.005 -0.005
36 Na 1 9.000 9.003 -0.003
37 Na 1 9.000 9.004 -0.004
38 Na 1 9.000 9.004 -0.004
39 Na 1 9.000 9.002 -0.002
40 Na 1 9.000 9.004 -0.004
41 Na 1 9.000 9.003 -0.003
42 Na 1 9.000 9.003 -0.003
43 Na 1 9.000 9.002 -0.002
44 Na 1 9.000 9.003 -0.003
45 Na 1 9.000 9.004 -0.004
46 Na 1 9.000 9.004 -0.004
47 Na 1 9.000 9.003 -0.003
48 Na 1 9.000 9.002 -0.002
49 Na 1 9.000 9.005 -0.005
50 Na 1 9.000 9.003 -0.003
51 Na 1 9.000 9.002 -0.002
52 Na 1 9.000 9.004 -0.004
53 Na 1 9.000 9.003 -0.003
54 Na 1 9.000 9.004 -0.004
55 Na 1 9.000 9.004 -0.004
56 Na 1 9.000 9.003 -0.003
57 Na 1 9.000 9.000 -0.000
58 Na 1 9.000 9.005 -0.005
59 Na 1 9.000 9.002 -0.002
60 Na 1 9.000 9.003 -0.003
61 Na 1 9.000 9.003 -0.003
62 Na 1 9.000 9.002 -0.002
63 Na 1 9.000 9.002 -0.002
64 Na 1 9.000 9.004 -0.004
65 Na 1 9.000 9.005 -0.005
66 Na 1 9.000 9.003 -0.003
67 Na 1 9.000 9.004 -0.004
68 Na 1 9.000 9.004 -0.004
69 Na 1 9.000 9.004 -0.004
70 Na 1 9.000 9.004 -0.004
71 Na 1 9.000 9.004 -0.004
72 Na 1 9.000 9.002 -0.002
73 Na 1 9.000 9.002 -0.002
74 Na 1 9.000 9.004 -0.004
75 Na 1 9.000 9.003 -0.003
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.005 -0.005
78 Na 1 9.000 9.003 -0.003
79 Na 1 9.000 9.003 -0.003
80 Na 1 9.000 9.001 -0.001
81 Na 1 9.000 9.006 -0.006
82 Na 1 9.000 9.004 -0.004
83 Na 1 9.000 9.005 -0.005
84 Na 1 9.000 9.002 -0.002
85 Na 1 9.000 9.005 -0.005
86 Na 1 9.000 9.004 -0.004
87 Na 1 9.000 9.004 -0.004
88 Na 1 9.000 9.004 -0.004
89 Na 1 9.000 9.005 -0.005
90 Na 1 9.000 9.003 -0.003
91 Na 1 9.000 9.004 -0.004
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.004 -0.004
94 Na 1 9.000 9.004 -0.004
95 Na 1 9.000 9.003 -0.003
96 Na 1 9.000 9.004 -0.004
97 Na 1 9.000 9.003 -0.003
98 Na 1 9.000 9.004 -0.004
99 Na 1 9.000 9.004 -0.004
100 Na 1 9.000 9.003 -0.003
101 Na 1 9.000 9.005 -0.005
102 Na 1 9.000 9.003 -0.003
103 Na 1 9.000 9.003 -0.003
104 Na 1 9.000 9.004 -0.004
105 Na 1 9.000 9.003 -0.003
106 Na 1 9.000 9.005 -0.005
107 Na 1 9.000 9.002 -0.002
108 Na 1 9.000 9.003 -0.003
109 Na 1 9.000 9.004 -0.004
110 Na 1 9.000 9.004 -0.004
111 Na 1 9.000 9.002 -0.002
112 Na 1 9.000 9.003 -0.003
113 Na 1 9.000 9.005 -0.005
114 Na 1 9.000 9.004 -0.004
115 Na 1 9.000 9.003 -0.003
116 Na 1 9.000 9.004 -0.004
117 Na 1 9.000 9.002 -0.002
118 Na 1 9.000 9.004 -0.004
119 Na 1 9.000 9.003 -0.003
120 Na 1 9.000 9.003 -0.003
121 Na 1 9.000 9.002 -0.002
122 Na 1 9.000 9.003 -0.003
123 Na 1 9.000 9.002 -0.002
124 Na 1 9.000 9.003 -0.003
125 Na 1 9.000 9.003 -0.003
126 Na 1 9.000 9.003 -0.003
127 Na 1 9.000 9.002 -0.002
128 Na 1 9.000 9.004 -0.004
Total Charge -0.454
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9387798841 0.0612201159
Core density on regular grids: 1151.9948825114 -0.0051174886
Total charge density on r-space grids: 0.0561026273
Total charge density g-space grids: 0.0561026273
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.577183173510093
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na 0.00272015 0.00191043 -0.00241580
2 1 Na 0.00050276 -0.00193152 -0.00166511
3 1 Na -0.00107693 0.00053696 0.00248536
4 1 Na -0.00066482 -0.00457523 -0.00136027
5 1 Na 0.00132958 0.00044071 0.00209504
6 1 Na -0.00067847 0.00042597 0.00356465
7 1 Na 0.00380850 -0.00016287 -0.00208986
8 1 Na -0.00339808 0.00345183 -0.00016083
9 1 Na 0.00361541 -0.00268787 0.00242694
10 1 Na -0.00280723 -0.00076005 -0.00059630
11 1 Na -0.00120850 0.00195963 0.00028748
12 1 Na -0.00111702 -0.00229903 0.00484640
13 1 Na 0.00423927 0.00118271 0.00405455
14 1 Na 0.00064501 -0.00358359 -0.00291240
15 1 Na -0.00320448 0.00102914 0.00352960
16 1 Na -0.00006366 -0.00016091 0.00095670
17 1 Na -0.00362807 -0.00480021 -0.00369257
18 1 Na -0.00227803 0.00066505 0.00086525
19 1 Na 0.00023002 0.00346037 -0.00310957
20 1 Na -0.00000218 -0.00236556 0.00051400
21 1 Na -0.00024868 0.00410728 -0.00107998
22 1 Na 0.00301543 0.00375956 -0.00210259
23 1 Na 0.00398067 0.00326719 -0.00113253
24 1 Na -0.00561519 -0.00453065 0.00268437
25 1 Na 0.00307843 -0.00167297 0.00026073
26 1 Na 0.00373637 -0.00343270 0.00492550
27 1 Na 0.00036216 -0.00331373 0.00052187
28 1 Na 0.00123006 0.00335966 0.00342739
29 1 Na -0.00186609 0.00508695 -0.00024234
30 1 Na 0.00395335 0.00382422 -0.00263902
31 1 Na -0.00352219 0.00472439 -0.00283761
32 1 Na 0.00030153 -0.00018395 -0.00338821
33 1 Na -0.00072004 -0.00433056 -0.00432764
34 1 Na 0.00155806 0.00178935 0.00075489
35 1 Na 0.00089546 -0.00108865 0.00054997
36 1 Na 0.00413928 0.00345837 0.00285917
37 1 Na -0.00156523 -0.00203931 -0.00110147
38 1 Na -0.00155848 0.00101843 -0.00025574
39 1 Na 0.00373786 -0.00279816 0.00408479
40 1 Na -0.00399660 0.00459254 0.00247049
41 1 Na 0.00251811 0.00254760 -0.00232156
42 1 Na -0.00107422 0.00295347 -0.00081452
43 1 Na -0.00021250 -0.00163676 -0.00121291
44 1 Na 0.00210613 -0.00017254 0.00461954
45 1 Na -0.00237112 -0.00322598 0.00489394
46 1 Na -0.00300291 -0.00102171 0.00205724
47 1 Na -0.00013578 0.00179261 0.00028192
48 1 Na 0.00052095 0.00359251 0.00355273
49 1 Na -0.00345911 -0.00342057 -0.00143589
50 1 Na -0.00041996 -0.00112516 0.00131590
51 1 Na -0.00000035 0.00404543 0.00435105
52 1 Na -0.00422774 0.00286565 -0.00420570
53 1 Na 0.00011498 -0.00144326 -0.00242022
54 1 Na 0.00343035 0.00306343 0.00198096
55 1 Na -0.00297759 -0.00320943 -0.00208047
56 1 Na 0.00150752 0.00193110 -0.00512190
57 1 Na -0.00458564 0.00542076 -0.00032947
58 1 Na 0.00148256 -0.00180416 0.00433078
59 1 Na 0.00300333 0.00430890 0.00468234
60 1 Na 0.00140739 -0.00188861 -0.00205516
61 1 Na -0.00074400 -0.00139477 -0.00302514
62 1 Na 0.00043515 0.00269026 0.00254960
63 1 Na -0.00341830 0.00197479 -0.00234120
64 1 Na -0.00268654 0.00117531 -0.00178136
65 1 Na 0.00187710 -0.00273628 -0.00447614
66 1 Na 0.00316437 0.00121139 0.00475338
67 1 Na 0.00090162 -0.00137180 -0.00448968
68 1 Na -0.00502910 -0.00156926 0.00299682
69 1 Na 0.00059400 0.00227095 0.00241046
70 1 Na -0.00298392 0.00140451 0.00126853
71 1 Na -0.00121464 -0.00232595 -0.00122877
72 1 Na 0.00454095 0.00168827 -0.00106439
73 1 Na -0.00063550 -0.00227102 -0.00058155
74 1 Na -0.00046919 0.00345898 0.00129879
75 1 Na 0.00122420 -0.00057097 -0.00113592
76 1 Na 0.00052376 -0.00168122 -0.00162476
77 1 Na 0.00233289 -0.00404651 0.00065905
78 1 Na -0.00088916 0.00292038 -0.00415577
79 1 Na 0.00122425 -0.00299781 0.00322042
80 1 Na 0.00222222 -0.00041763 -0.00100184
81 1 Na -0.00060651 -0.00181178 0.00070139
82 1 Na -0.00062080 0.00094800 0.00209788
83 1 Na -0.00488098 -0.00181878 0.00433424
84 1 Na -0.00092105 -0.00464682 -0.00220300
85 1 Na 0.00274015 -0.00187026 -0.00088023
86 1 Na -0.00269016 0.00024869 -0.00298044
87 1 Na 0.00513348 0.00279073 0.00504292
88 1 Na -0.00213930 0.00024976 -0.00053210
89 1 Na 0.00200648 -0.00431613 0.00320529
90 1 Na -0.00343215 -0.00030896 -0.00256034
91 1 Na 0.00033798 0.00347533 0.00329093
92 1 Na -0.00003552 0.00265478 0.00305811
93 1 Na -0.00194352 0.00344964 -0.00011188
94 1 Na -0.00288954 -0.00113294 0.00183840
95 1 Na 0.00293673 0.00251336 0.00490123
96 1 Na 0.00151771 0.00197921 -0.00426176
97 1 Na -0.00152673 0.00065581 -0.00360923
98 1 Na 0.00125189 -0.00156637 0.00161223
99 1 Na 0.00458188 -0.00016605 0.00423369
100 1 Na 0.00327438 0.00170412 0.00275925
101 1 Na 0.00337585 0.00172862 -0.00158484
102 1 Na -0.00319032 0.00063200 -0.00237811
103 1 Na 0.00206259 0.00325278 -0.00236231
104 1 Na 0.00187570 -0.00221547 0.00374943
105 1 Na 0.00494087 -0.00253997 0.00402488
106 1 Na -0.00240776 0.00043843 0.00327187
107 1 Na -0.00273585 0.00055084 0.00405706
108 1 Na -0.00319150 -0.00329945 -0.00410112
109 1 Na 0.00542246 0.00380168 -0.00132156
110 1 Na -0.00440347 -0.00163796 -0.00422354
111 1 Na -0.00350952 0.00489246 -0.00137153
112 1 Na 0.00421417 0.00468959 -0.00188412
113 1 Na -0.00525017 0.00056257 -0.00360149
114 1 Na 0.00141236 -0.00445767 -0.00313707
115 1 Na 0.00162645 -0.00304684 0.00127382
116 1 Na -0.00167464 0.00495148 -0.00462588
117 1 Na 0.00398072 0.00333564 -0.00197893
118 1 Na -0.00067731 -0.00210011 0.00228805
119 1 Na 0.00443930 -0.00094932 -0.00243350
120 1 Na 0.00360684 0.00139937 0.00126818
121 1 Na 0.00099915 -0.00158632 0.00018145
122 1 Na 0.00456250 0.00186956 0.00092256
123 1 Na 0.00316989 0.00202235 -0.00287167
124 1 Na 0.00072975 0.00049315 0.00062346
125 1 Na 0.00153074 0.00204698 0.00004759
126 1 Na -0.00438028 -0.00180240 -0.00459442
127 1 Na 0.00245495 -0.00438906 0.00381766
128 1 Na 0.00096991 -0.00347825 0.00192125
SUM OF ATOMIC FORCES 0.02450178 0.02651411 0.01828820 0.04046967
Centre of mass motion (COM): x = 0.0000072534
y = 0.0000063271
z = 0.0000039209
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 21
TIME [fs] = 10.500000
CONSERVED QUANTITY [hartree] = -0.603736052286E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 248.69 258.01
ENERGY DRIFT PER ATOM [K] = 0.278031699133E+01 0.407542317094E+00
POTENTIAL ENERGY[hartree] = -0.603757718317E+04 -0.603756877609E+04
KINETIC ENERGY [hartree] = 0.203344814886E+00 0.202365764777E+00
TEMPERATURE [K] = 337.066 335.443
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4224
Total number of matrix elements: 342144
Average number of particle pairs: 66
Maximum number of particle pairs: 84
Average number of matrix element: 5346
Maximum number of matrix elements: 6804
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4032
Percentage non-zero blocks: 48.84
Average number of blocks per CPU: 63
Maximum number of blocks per CPU: 76
Average number of matrix elements per CPU: 5113
Maximum number of matrix elements per CPU: 6166
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390244258 0.0609755742
Core density on regular grids: 1151.9948844984 -0.0051155016
Total charge density on r-space grids: 0.0558600726
Total charge density g-space grids: 0.0558600726
1 Broy./Diag. 0.10E+00 4.7 0.01950514 -6037.5748205495 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390243373 0.0609756627
Core density on regular grids: 1151.9948844984 -0.0051155016
Total charge density on r-space grids: 0.0558601612
Total charge density g-space grids: 0.0558601612
2 Broy./Diag. 0.10E+00 6.9 0.00006824 -6037.5706292534 4.19E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390236349 0.0609763651
Core density on regular grids: 1151.9948844984 -0.0051155016
Total charge density on r-space grids: 0.0558608635
Total charge density g-space grids: 0.0558608635
3 Broy./Diag. 0.10E+00 7.8 0.00050204 -6037.5738636385 -3.23E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390235643 0.0609764357
Core density on regular grids: 1151.9948844984 -0.0051155016
Total charge density on r-space grids: 0.0558609342
Total charge density g-space grids: 0.0558609342
4 Broy./Diag. 0.10E+00 8.2 0.00009730 -6037.5756112577 -1.75E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390234594 0.0609765406
Core density on regular grids: 1151.9948844984 -0.0051155016
Total charge density on r-space grids: 0.0558610390
Total charge density g-space grids: 0.0558610390
5 Broy./Diag. 0.10E+00 8.8 0.00019555 -6037.5764232938 -8.12E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390234942 0.0609765058
Core density on regular grids: 1151.9948844984 -0.0051155016
Total charge density on r-space grids: 0.0558610043
Total charge density g-space grids: 0.0558610043
6 Broy./Diag. 0.10E+00 9.6 0.00007226 -6037.5768333387 -4.10E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390235894 0.0609764106
Core density on regular grids: 1151.9948844984 -0.0051155016
Total charge density on r-space grids: 0.0558609091
Total charge density g-space grids: 0.0558609091
7 Broy./Diag. 0.10E+00 10.5 0.00018699 -6037.5768481391 -1.48E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390235864 0.0609764136
Core density on regular grids: 1151.9948844984 -0.0051155016
Total charge density on r-space grids: 0.0558609120
Total charge density g-space grids: 0.0558609120
8 Broy./Diag. 0.10E+00 11.6 0.00001002 -6037.5772453352 -3.97E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390235650 0.0609764350
Core density on regular grids: 1151.9948844984 -0.0051155016
Total charge density on r-space grids: 0.0558609334
Total charge density g-space grids: 0.0558609334
9 Broy./Diag. 0.10E+00 12.8 0.00004918 -6037.5774510178 -2.06E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390235645 0.0609764355
Core density on regular grids: 1151.9948844984 -0.0051155016
Total charge density on r-space grids: 0.0558609339
Total charge density g-space grids: 0.0558609339
10 Broy./Diag. 0.10E+00 14.2 0.00000443 -6037.5775735880 -1.23E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390235638 0.0609764362
Core density on regular grids: 1151.9948844984 -0.0051155016
Total charge density on r-space grids: 0.0558609347
Total charge density g-space grids: 0.0558609347
11 Broy./Diag. 0.10E+00 14.2 0.00002020 -6037.5775488946 2.47E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390235649 0.0609764351
Core density on regular grids: 1151.9948844984 -0.0051155016
Total charge density on r-space grids: 0.0558609336
Total charge density g-space grids: 0.0558609336
12 Broy./Diag. 0.10E+00 14.2 0.00000593 -6037.5775208409 2.81E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390235660 0.0609764340
Core density on regular grids: 1151.9948844984 -0.0051155016
Total charge density on r-space grids: 0.0558609324
Total charge density g-space grids: 0.0558609324
13 Broy./Diag. 0.10E+00 14.3 0.00000599 -6037.5774989698 2.19E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390235665 0.0609764335
Core density on regular grids: 1151.9948844984 -0.0051155016
Total charge density on r-space grids: 0.0558609319
Total charge density g-space grids: 0.0558609319
14 Broy./Diag. 0.10E+00 14.2 0.00000371 -6037.5774904040 8.57E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390235668 0.0609764332
Core density on regular grids: 1151.9948844984 -0.0051155016
Total charge density on r-space grids: 0.0558609316
Total charge density g-space grids: 0.0558609316
15 Broy./Diag. 0.10E+00 14.2 0.00000346 -6037.5774874372 2.97E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390235666 0.0609764334
Core density on regular grids: 1151.9948844984 -0.0051155016
Total charge density on r-space grids: 0.0558609319
Total charge density g-space grids: 0.0558609319
16 Broy./Diag. 0.10E+00 14.2 0.00000076 -6037.5774834247 4.01E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390235659 0.0609764341
Core density on regular grids: 1151.9948844984 -0.0051155016
Total charge density on r-space grids: 0.0558609326
Total charge density g-space grids: 0.0558609326
17 Broy./Diag. 0.10E+00 14.2 0.00000214 -6037.5774832221 2.03E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390235659 0.0609764341
Core density on regular grids: 1151.9948844984 -0.0051155016
Total charge density on r-space grids: 0.0558609326
Total charge density g-space grids: 0.0558609326
18 Broy./Diag. 0.10E+00 14.2 0.00000014 -6037.5774805979 2.62E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390235660 0.0609764340
Core density on regular grids: 1151.9948844984 -0.0051155016
Total charge density on r-space grids: 0.0558609324
Total charge density g-space grids: 0.0558609324
19 Broy./Diag. 0.10E+00 14.2 0.00000081 -6037.5774781607 2.44E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390235660 0.0609764340
Core density on regular grids: 1151.9948844984 -0.0051155016
Total charge density on r-space grids: 0.0558609324
Total charge density g-space grids: 0.0558609324
20 Broy./Diag. 0.10E+00 14.1 0.00000006 -6037.5774765566 1.60E-06
*** SCF run converged in 20 steps ***
Electronic density on regular grids: -1151.9390235660 0.0609764340
Core density on regular grids: 1151.9948844984 -0.0051155016
Total charge density on r-space grids: 0.0558609324
Total charge density g-space grids: 0.0558609324
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.73144923275868
Hartree energy: 3418.78354913276280
Exchange-correlation energy: -901.44177439284090
Electronic entropic energy: -0.01995564257149
Fermi energy: 0.04222867677691
Total energy: -6037.57747655660387
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.997469 0.002531
2 Na 1 9.000743 -0.000743
3 Na 1 8.997690 0.002310
4 Na 1 9.003389 -0.003389
5 Na 1 8.994114 0.005886
6 Na 1 9.001848 -0.001848
7 Na 1 8.992559 0.007441
8 Na 1 9.002676 -0.002676
9 Na 1 9.003788 -0.003788
10 Na 1 8.997754 0.002246
11 Na 1 9.006513 -0.006513
12 Na 1 9.000951 -0.000951
13 Na 1 9.005943 -0.005943
14 Na 1 8.996323 0.003677
15 Na 1 9.002804 -0.002804
16 Na 1 8.999056 0.000944
17 Na 1 9.002525 -0.002525
18 Na 1 9.004296 -0.004296
19 Na 1 8.997855 0.002145
20 Na 1 8.999673 0.000327
21 Na 1 8.992355 0.007645
22 Na 1 9.002188 -0.002188
23 Na 1 8.997550 0.002450
24 Na 1 8.996057 0.003943
25 Na 1 8.999240 0.000760
26 Na 1 9.003720 -0.003720
27 Na 1 8.995649 0.004351
28 Na 1 8.999970 0.000030
29 Na 1 8.997992 0.002008
30 Na 1 8.998937 0.001063
31 Na 1 8.998134 0.001866
32 Na 1 8.999221 0.000779
33 Na 1 8.999595 0.000405
34 Na 1 8.992114 0.007886
35 Na 1 8.998000 0.002000
36 Na 1 8.995630 0.004370
37 Na 1 9.000863 -0.000863
38 Na 1 8.996241 0.003759
39 Na 1 9.003800 -0.003800
40 Na 1 8.995593 0.004407
41 Na 1 8.996737 0.003263
42 Na 1 9.004295 -0.004295
43 Na 1 9.001951 -0.001951
44 Na 1 9.001599 -0.001599
45 Na 1 8.999588 0.000412
46 Na 1 9.001186 -0.001186
47 Na 1 8.999818 0.000182
48 Na 1 9.007106 -0.007106
49 Na 1 8.995871 0.004129
50 Na 1 8.998595 0.001405
51 Na 1 9.006037 -0.006037
52 Na 1 8.998707 0.001293
53 Na 1 9.001249 -0.001249
54 Na 1 8.997351 0.002649
55 Na 1 8.991704 0.008296
56 Na 1 9.003929 -0.003929
57 Na 1 9.007161 -0.007161
58 Na 1 9.001122 -0.001122
59 Na 1 8.998744 0.001256
60 Na 1 8.999115 0.000885
61 Na 1 9.002413 -0.002413
62 Na 1 8.998995 0.001005
63 Na 1 9.006137 -0.006137
64 Na 1 8.992268 0.007732
65 Na 1 9.003461 -0.003461
66 Na 1 8.998860 0.001140
67 Na 1 9.000675 -0.000675
68 Na 1 9.000555 -0.000555
69 Na 1 8.996859 0.003141
70 Na 1 9.000001 -0.000001
71 Na 1 9.009771 -0.009771
72 Na 1 8.994827 0.005173
73 Na 1 9.007336 -0.007336
74 Na 1 9.006759 -0.006759
75 Na 1 9.000091 -0.000091
76 Na 1 9.005272 -0.005272
77 Na 1 8.996753 0.003247
78 Na 1 9.003467 -0.003467
79 Na 1 9.001970 -0.001970
80 Na 1 9.003996 -0.003996
81 Na 1 8.987315 0.012685
82 Na 1 8.999962 0.000038
83 Na 1 8.996348 0.003652
84 Na 1 9.000933 -0.000933
85 Na 1 8.995411 0.004589
86 Na 1 8.999155 0.000845
87 Na 1 8.998916 0.001084
88 Na 1 9.000182 -0.000182
89 Na 1 8.999277 0.000723
90 Na 1 9.002525 -0.002525
91 Na 1 8.998509 0.001491
92 Na 1 9.003066 -0.003066
93 Na 1 8.999503 0.000497
94 Na 1 9.001100 -0.001100
95 Na 1 9.001275 -0.001275
96 Na 1 8.994522 0.005478
97 Na 1 9.004975 -0.004975
98 Na 1 8.998271 0.001729
99 Na 1 8.994943 0.005057
100 Na 1 9.000676 -0.000676
101 Na 1 8.999165 0.000835
102 Na 1 9.002339 -0.002339
103 Na 1 8.997607 0.002393
104 Na 1 8.996824 0.003176
105 Na 1 9.009269 -0.009269
106 Na 1 8.994614 0.005386
107 Na 1 9.004992 -0.004992
108 Na 1 9.002746 -0.002746
109 Na 1 8.996433 0.003567
110 Na 1 8.998620 0.001380
111 Na 1 9.007384 -0.007384
112 Na 1 8.988361 0.011639
113 Na 1 8.995234 0.004766
114 Na 1 9.002092 -0.002092
115 Na 1 8.991492 0.008508
116 Na 1 9.004528 -0.004528
117 Na 1 9.002463 -0.002463
118 Na 1 9.001766 -0.001766
119 Na 1 9.002706 -0.002706
120 Na 1 8.999631 0.000369
121 Na 1 9.000986 -0.000986
122 Na 1 9.002436 -0.002436
123 Na 1 9.003846 -0.003846
124 Na 1 9.002871 -0.002871
125 Na 1 9.001759 -0.001759
126 Na 1 8.997387 0.002613
127 Na 1 9.005584 -0.005584
128 Na 1 8.996856 0.003144
# Total charge 1152.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.005 -0.005
2 Na 1 9.000 9.003 -0.003
3 Na 1 9.000 9.003 -0.003
4 Na 1 9.000 9.004 -0.004
5 Na 1 9.000 9.006 -0.006
6 Na 1 9.000 9.004 -0.004
7 Na 1 9.000 9.006 -0.006
8 Na 1 9.000 9.003 -0.003
9 Na 1 9.000 9.004 -0.004
10 Na 1 9.000 9.004 -0.004
11 Na 1 9.000 9.001 -0.001
12 Na 1 9.000 9.002 -0.002
13 Na 1 9.000 9.003 -0.003
14 Na 1 9.000 9.005 -0.005
15 Na 1 9.000 9.003 -0.003
16 Na 1 9.000 9.004 -0.004
17 Na 1 9.000 9.006 -0.006
18 Na 1 9.000 9.003 -0.003
19 Na 1 9.000 9.004 -0.004
20 Na 1 9.000 9.004 -0.004
21 Na 1 9.000 9.003 -0.003
22 Na 1 9.000 9.005 -0.005
23 Na 1 9.000 9.006 -0.006
24 Na 1 9.000 9.003 -0.003
25 Na 1 9.000 9.004 -0.004
26 Na 1 9.000 9.002 -0.002
27 Na 1 9.000 9.004 -0.004
28 Na 1 9.000 9.004 -0.004
29 Na 1 9.000 9.003 -0.003
30 Na 1 9.000 9.004 -0.004
31 Na 1 9.000 9.005 -0.005
32 Na 1 9.000 9.003 -0.003
33 Na 1 9.000 9.005 -0.005
34 Na 1 9.000 9.006 -0.006
35 Na 1 9.000 9.005 -0.005
36 Na 1 9.000 9.003 -0.003
37 Na 1 9.000 9.004 -0.004
38 Na 1 9.000 9.004 -0.004
39 Na 1 9.000 9.002 -0.002
40 Na 1 9.000 9.004 -0.004
41 Na 1 9.000 9.003 -0.003
42 Na 1 9.000 9.003 -0.003
43 Na 1 9.000 9.002 -0.002
44 Na 1 9.000 9.003 -0.003
45 Na 1 9.000 9.004 -0.004
46 Na 1 9.000 9.003 -0.003
47 Na 1 9.000 9.003 -0.003
48 Na 1 9.000 9.002 -0.002
49 Na 1 9.000 9.005 -0.005
50 Na 1 9.000 9.003 -0.003
51 Na 1 9.000 9.002 -0.002
52 Na 1 9.000 9.004 -0.004
53 Na 1 9.000 9.003 -0.003
54 Na 1 9.000 9.004 -0.004
55 Na 1 9.000 9.004 -0.004
56 Na 1 9.000 9.003 -0.003
57 Na 1 9.000 9.000 -0.000
58 Na 1 9.000 9.005 -0.005
59 Na 1 9.000 9.002 -0.002
60 Na 1 9.000 9.004 -0.004
61 Na 1 9.000 9.003 -0.003
62 Na 1 9.000 9.002 -0.002
63 Na 1 9.000 9.002 -0.002
64 Na 1 9.000 9.004 -0.004
65 Na 1 9.000 9.005 -0.005
66 Na 1 9.000 9.003 -0.003
67 Na 1 9.000 9.004 -0.004
68 Na 1 9.000 9.004 -0.004
69 Na 1 9.000 9.004 -0.004
70 Na 1 9.000 9.004 -0.004
71 Na 1 9.000 9.004 -0.004
72 Na 1 9.000 9.002 -0.002
73 Na 1 9.000 9.002 -0.002
74 Na 1 9.000 9.004 -0.004
75 Na 1 9.000 9.003 -0.003
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.005 -0.005
78 Na 1 9.000 9.003 -0.003
79 Na 1 9.000 9.003 -0.003
80 Na 1 9.000 9.001 -0.001
81 Na 1 9.000 9.006 -0.006
82 Na 1 9.000 9.005 -0.005
83 Na 1 9.000 9.006 -0.006
84 Na 1 9.000 9.002 -0.002
85 Na 1 9.000 9.005 -0.005
86 Na 1 9.000 9.004 -0.004
87 Na 1 9.000 9.004 -0.004
88 Na 1 9.000 9.004 -0.004
89 Na 1 9.000 9.005 -0.005
90 Na 1 9.000 9.003 -0.003
91 Na 1 9.000 9.004 -0.004
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.004 -0.004
94 Na 1 9.000 9.003 -0.003
95 Na 1 9.000 9.003 -0.003
96 Na 1 9.000 9.004 -0.004
97 Na 1 9.000 9.002 -0.002
98 Na 1 9.000 9.004 -0.004
99 Na 1 9.000 9.004 -0.004
100 Na 1 9.000 9.003 -0.003
101 Na 1 9.000 9.006 -0.006
102 Na 1 9.000 9.003 -0.003
103 Na 1 9.000 9.003 -0.003
104 Na 1 9.000 9.004 -0.004
105 Na 1 9.000 9.003 -0.003
106 Na 1 9.000 9.005 -0.005
107 Na 1 9.000 9.002 -0.002
108 Na 1 9.000 9.003 -0.003
109 Na 1 9.000 9.004 -0.004
110 Na 1 9.000 9.004 -0.004
111 Na 1 9.000 9.002 -0.002
112 Na 1 9.000 9.003 -0.003
113 Na 1 9.000 9.005 -0.005
114 Na 1 9.000 9.004 -0.004
115 Na 1 9.000 9.002 -0.002
116 Na 1 9.000 9.004 -0.004
117 Na 1 9.000 9.002 -0.002
118 Na 1 9.000 9.004 -0.004
119 Na 1 9.000 9.003 -0.003
120 Na 1 9.000 9.003 -0.003
121 Na 1 9.000 9.002 -0.002
122 Na 1 9.000 9.003 -0.003
123 Na 1 9.000 9.002 -0.002
124 Na 1 9.000 9.003 -0.003
125 Na 1 9.000 9.003 -0.003
126 Na 1 9.000 9.003 -0.003
127 Na 1 9.000 9.002 -0.002
128 Na 1 9.000 9.004 -0.004
Total Charge -0.455
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390235660 0.0609764340
Core density on regular grids: 1151.9948844984 -0.0051155016
Total charge density on r-space grids: 0.0558609324
Total charge density g-space grids: 0.0558609324
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.577478066713411
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na 0.00217675 0.00220558 -0.00222792
2 1 Na 0.00026824 -0.00174200 -0.00145955
3 1 Na -0.00086132 0.00083210 0.00285684
4 1 Na -0.00143837 -0.00410734 -0.00164417
5 1 Na 0.00068394 0.00070623 0.00191287
6 1 Na -0.00095638 0.00070770 0.00308322
7 1 Na 0.00370743 0.00011391 -0.00241028
8 1 Na -0.00288547 0.00382275 0.00013413
9 1 Na 0.00412376 -0.00309238 0.00279083
10 1 Na -0.00266373 -0.00149720 -0.00031488
11 1 Na -0.00101718 0.00139749 0.00053963
12 1 Na -0.00140876 -0.00206035 0.00433252
13 1 Na 0.00415222 0.00094375 0.00449919
14 1 Na 0.00097473 -0.00348899 -0.00329603
15 1 Na -0.00303367 0.00036523 0.00340286
16 1 Na -0.00077574 -0.00039084 0.00076383
17 1 Na -0.00348409 -0.00423981 -0.00412907
18 1 Na -0.00208797 0.00044638 0.00062147
19 1 Na -0.00007580 0.00331879 -0.00293015
20 1 Na 0.00028618 -0.00270087 0.00027721
21 1 Na -0.00055782 0.00404596 -0.00077428
22 1 Na 0.00342318 0.00367724 -0.00189811
23 1 Na 0.00346354 0.00307197 -0.00087252
24 1 Na -0.00413354 -0.00384714 0.00247750
25 1 Na 0.00349949 -0.00203213 0.00054414
26 1 Na 0.00314078 -0.00381750 0.00431496
27 1 Na 0.00008266 -0.00277667 0.00026768
28 1 Na 0.00099103 0.00321838 0.00327811
29 1 Na -0.00121969 0.00497885 -0.00051852
30 1 Na -0.00542443 0.00366236 -0.00241076
31 1 Na -0.00333450 0.00418166 -0.00315833
32 1 Na 0.00062709 -0.00048112 -0.00379039
33 1 Na -0.00155086 -0.00492226 -0.00496178
34 1 Na 0.00136635 0.00212070 0.00105145
35 1 Na 0.00025788 -0.00139281 0.00084005
36 1 Na 0.00470569 0.00396004 0.00274547
37 1 Na -0.00095344 -0.00234951 -0.00085523
38 1 Na -0.00134904 0.00039754 -0.00050329
39 1 Na 0.00360150 -0.00260751 0.00396609
40 1 Na -0.00342248 0.00441542 0.00228601
41 1 Na 0.00233158 0.00236286 -0.00171768
42 1 Na -0.00082495 0.00333550 -0.00057086
43 1 Na 0.00005525 -0.00143521 -0.00098993
44 1 Na 0.00192059 0.00010942 0.00451277
45 1 Na -0.00174335 -0.00264765 0.00474330
46 1 Na -0.00286762 -0.00078466 0.00238753
47 1 Na -0.00039757 0.00163013 0.00098966
48 1 Na 0.00030238 0.00310685 0.00343105
49 1 Na -0.00290589 -0.00321704 -0.00121067
50 1 Na -0.00068012 -0.00090474 0.00109615
51 1 Na -0.00026920 0.00391987 0.00422629
52 1 Na -0.00480381 0.00330546 -0.00481430
53 1 Na -0.00015911 -0.00122437 -0.00279844
54 1 Na 0.00325374 0.00290502 0.00179074
55 1 Na -0.00239371 -0.00299940 -0.00141122
56 1 Na 0.00185810 0.00225838 -0.00506238
57 1 Na 0.00519036 0.00529164 -0.00006753
58 1 Na 0.00079536 -0.00154196 0.00377287
59 1 Na 0.00283020 0.00413254 0.00416354
60 1 Na 0.00117871 -0.00167337 -0.00184141
61 1 Na -0.00049333 -0.00172191 -0.00343989
62 1 Na 0.00017965 0.00306324 0.00243180
63 1 Na -0.00329123 0.00174045 -0.00208431
64 1 Na -0.00309831 0.00152814 -0.00212204
65 1 Na 0.00218741 -0.00306191 -0.00400022
66 1 Na 0.00297867 0.00149650 0.00423729
67 1 Na 0.00123405 -0.00168715 0.00461800
68 1 Na 0.00420096 -0.00188344 0.00241787
69 1 Na 0.00035333 0.00208547 0.00223982
70 1 Na -0.00340674 0.00120646 0.00211673
71 1 Na -0.00156879 -0.00273974 -0.00203378
72 1 Na 0.00448295 0.00203589 -0.00080288
73 1 Na -0.00091612 -0.00171865 -0.00086421
74 1 Na -0.00017254 0.00297719 0.00156660
75 1 Na 0.00152261 -0.00034904 -0.00089290
76 1 Na 0.00081047 -0.00106402 -0.00142786
77 1 Na 0.00263532 -0.00354715 -0.00004396
78 1 Na -0.00059691 0.00272165 -0.00360698
79 1 Na 0.00100686 -0.00285052 0.00366024
80 1 Na 0.00210261 -0.00112293 -0.00072896
81 1 Na -0.00081223 -0.00213998 -0.00043416
82 1 Na 0.00008447 0.00074596 0.00244510
83 1 Na -0.00471567 -0.00117252 0.00414747
84 1 Na -0.00064634 -0.00517270 -0.00260591
85 1 Na 0.00310253 -0.00167329 -0.00061626
86 1 Na -0.00252361 0.00000352 -0.00333277
87 1 Na 0.00498894 0.00222172 0.00493317
88 1 Na -0.00247704 0.00053298 -0.00077365
89 1 Na 0.00142198 -0.00481168 0.00364569
90 1 Na -0.00328190 -0.00055967 -0.00237872
91 1 Na 0.00062907 0.00342597 0.00371740
92 1 Na -0.00029043 0.00249859 0.00291052
93 1 Na -0.00174639 0.00333496 0.00061572
94 1 Na -0.00274371 -0.00142481 0.00218122
95 1 Na 0.00329424 0.00232854 0.00445498
96 1 Na 0.00127651 0.00179542 -0.00413093
97 1 Na -0.00180991 0.00039126 -0.00310175
98 1 Na 0.00107952 -0.00187045 0.00193214
99 1 Na 0.00447484 -0.00045842 0.00410259
100 1 Na 0.00315259 0.00202112 0.00260644
101 1 Na 0.00382145 0.00209199 -0.00137427
102 1 Na -0.00357573 0.00096935 -0.00220091
103 1 Na 0.00189971 0.00362637 -0.00217926
104 1 Na 0.00167619 -0.00196948 0.00361958
105 1 Na 0.00399172 -0.00283699 0.00377120
106 1 Na -0.00178583 0.00018977 0.00269745
107 1 Na -0.00303775 0.00133886 0.00360439
108 1 Na -0.00265388 -0.00363427 -0.00402760
109 1 Na 0.00534609 0.00366942 -0.00165193
110 1 Na 0.00536052 -0.00142569 -0.00471632
111 1 Na -0.00381316 -0.00467618 -0.00105611
112 1 Na 0.00320038 0.00367728 -0.00214976
113 1 Na -0.00415353 0.00088554 -0.00330614
114 1 Na 0.00117577 -0.00436300 -0.00346918
115 1 Na 0.00184088 -0.00355978 0.00146761
116 1 Na -0.00199730 0.00475343 -0.00410046
117 1 Na 0.00389081 0.00371643 -0.00179775
118 1 Na -0.00096221 -0.00239861 0.00212000
119 1 Na 0.00435167 -0.00123669 -0.00181495
120 1 Na 0.00312747 0.00169036 0.00105765
121 1 Na 0.00081625 -0.00135116 -0.00008210
122 1 Na 0.00450789 0.00222662 0.00068576
123 1 Na 0.00304201 0.00236910 -0.00270200
124 1 Na 0.00052359 -0.00012563 0.00091022
125 1 Na 0.00184685 0.00188085 0.00030938
126 1 Na -0.00493852 -0.00160240 -0.00517771
127 1 Na 0.00280859 -0.00387587 0.00422293
128 1 Na 0.00075159 -0.00332354 0.00172682
SUM OF ATOMIC FORCES 0.04123897 0.01480398 0.02540547 0.05064828
Centre of mass motion (COM): x = 0.0000073750
y = 0.0000064022
z = 0.0000040024
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 22
TIME [fs] = 11.000000
CONSERVED QUANTITY [hartree] = -0.603736044339E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 247.92 257.55
ENERGY DRIFT PER ATOM [K] = 0.297638441280E+01 0.524307866899E+00
POTENTIAL ENERGY[hartree] = -0.603757747807E+04 -0.603756917164E+04
KINETIC ENERGY [hartree] = 0.203410187508E+00 0.202413238538E+00
TEMPERATURE [K] = 337.175 335.522
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4224
Total number of matrix elements: 342144
Average number of particle pairs: 66
Maximum number of particle pairs: 84
Average number of matrix element: 5346
Maximum number of matrix elements: 6804
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4032
Percentage non-zero blocks: 48.84
Average number of blocks per CPU: 63
Maximum number of blocks per CPU: 76
Average number of matrix elements per CPU: 5113
Maximum number of matrix elements per CPU: 6166
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9391928045 0.0608071955
Core density on regular grids: 1151.9948807972 -0.0051192028
Total charge density on r-space grids: 0.0556879927
Total charge density g-space grids: 0.0556879927
1 Broy./Diag. 0.10E+00 4.7 0.01931604 -6037.5746366468 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9391926698 0.0608073302
Core density on regular grids: 1151.9948807972 -0.0051192028
Total charge density on r-space grids: 0.0556881274
Total charge density g-space grids: 0.0556881274
2 Broy./Diag. 0.10E+00 6.8 0.00008094 -6037.5690348375 5.60E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9391915905 0.0608084095
Core density on regular grids: 1151.9948807972 -0.0051192028
Total charge density on r-space grids: 0.0556892068
Total charge density g-space grids: 0.0556892068
3 Broy./Diag. 0.10E+00 7.8 0.00060312 -6037.5731976014 -4.16E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9391914879 0.0608085121
Core density on regular grids: 1151.9948807972 -0.0051192028
Total charge density on r-space grids: 0.0556893094
Total charge density g-space grids: 0.0556893094
4 Broy./Diag. 0.10E+00 8.1 0.00010756 -6037.5754029300 -2.21E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9391913353 0.0608086647
Core density on regular grids: 1151.9948807972 -0.0051192028
Total charge density on r-space grids: 0.0556894619
Total charge density g-space grids: 0.0556894619
5 Broy./Diag. 0.10E+00 8.8 0.00020917 -6037.5763543969 -9.51E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9391913864 0.0608086136
Core density on regular grids: 1151.9948807972 -0.0051192028
Total charge density on r-space grids: 0.0556894108
Total charge density g-space grids: 0.0556894108
6 Broy./Diag. 0.10E+00 9.5 0.00007247 -6037.5768204906 -4.66E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9391915174 0.0608084826
Core density on regular grids: 1151.9948807972 -0.0051192028
Total charge density on r-space grids: 0.0556892798
Total charge density g-space grids: 0.0556892798
7 Broy./Diag. 0.10E+00 10.5 0.00016207 -6037.5768083491 1.21E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9391915133 0.0608084867
Core density on regular grids: 1151.9948807972 -0.0051192028
Total charge density on r-space grids: 0.0556892839
Total charge density g-space grids: 0.0556892839
8 Broy./Diag. 0.10E+00 11.6 0.00001267 -6037.5772733956 -4.65E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9391914854 0.0608085146
Core density on regular grids: 1151.9948807972 -0.0051192028
Total charge density on r-space grids: 0.0556893119
Total charge density g-space grids: 0.0556893119
9 Broy./Diag. 0.10E+00 12.8 0.00005211 -6037.5775157313 -2.42E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9391914842 0.0608085158
Core density on regular grids: 1151.9948807972 -0.0051192028
Total charge density on r-space grids: 0.0556893130
Total charge density g-space grids: 0.0556893130
10 Broy./Diag. 0.10E+00 14.6 0.00000489 -6037.5776683676 -1.53E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9391914808 0.0608085192
Core density on regular grids: 1151.9948807972 -0.0051192028
Total charge density on r-space grids: 0.0556893164
Total charge density g-space grids: 0.0556893164
11 Broy./Diag. 0.10E+00 14.3 0.00002112 -6037.5776504066 1.80E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9391914819 0.0608085181
Core density on regular grids: 1151.9948807972 -0.0051192028
Total charge density on r-space grids: 0.0556893153
Total charge density g-space grids: 0.0556893153
12 Broy./Diag. 0.10E+00 14.2 0.00000638 -6037.5776258779 2.45E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9391914833 0.0608085167
Core density on regular grids: 1151.9948807972 -0.0051192028
Total charge density on r-space grids: 0.0556893139
Total charge density g-space grids: 0.0556893139
13 Broy./Diag. 0.10E+00 14.2 0.00000660 -6037.5776024761 2.34E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9391914845 0.0608085155
Core density on regular grids: 1151.9948807972 -0.0051192028
Total charge density on r-space grids: 0.0556893127
Total charge density g-space grids: 0.0556893127
14 Broy./Diag. 0.10E+00 14.2 0.00000368 -6037.5775912112 1.13E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9391914854 0.0608085146
Core density on regular grids: 1151.9948807972 -0.0051192028
Total charge density on r-space grids: 0.0556893118
Total charge density g-space grids: 0.0556893118
15 Broy./Diag. 0.10E+00 14.3 0.00000329 -6037.5775857080 5.50E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9391914850 0.0608085150
Core density on regular grids: 1151.9948807972 -0.0051192028
Total charge density on r-space grids: 0.0556893122
Total charge density g-space grids: 0.0556893122
16 Broy./Diag. 0.10E+00 14.3 0.00000093 -6037.5775813397 4.37E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9391914838 0.0608085162
Core density on regular grids: 1151.9948807972 -0.0051192028
Total charge density on r-space grids: 0.0556893134
Total charge density g-space grids: 0.0556893134
17 Broy./Diag. 0.10E+00 14.2 0.00000271 -6037.5775828417 -1.50E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9391914839 0.0608085161
Core density on regular grids: 1151.9948807972 -0.0051192028
Total charge density on r-space grids: 0.0556893134
Total charge density g-space grids: 0.0556893134
18 Broy./Diag. 0.10E+00 14.2 0.00000017 -6037.5775806711 2.17E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9391914841 0.0608085159
Core density on regular grids: 1151.9948807972 -0.0051192028
Total charge density on r-space grids: 0.0556893131
Total charge density g-space grids: 0.0556893131
19 Broy./Diag. 0.10E+00 14.2 0.00000090 -6037.5775776191 3.05E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9391914841 0.0608085159
Core density on regular grids: 1151.9948807972 -0.0051192028
Total charge density on r-space grids: 0.0556893131
Total charge density g-space grids: 0.0556893131
20 Broy./Diag. 0.10E+00 14.2 0.00000007 -6037.5775759684 1.65E-06
*** SCF run converged in 20 steps ***
Electronic density on regular grids: -1151.9391914841 0.0608085159
Core density on regular grids: 1151.9948807972 -0.0051192028
Total charge density on r-space grids: 0.0556893131
Total charge density g-space grids: 0.0556893131
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.73408526083495
Hartree energy: 3418.78165857773092
Exchange-correlation energy: -901.44267291426354
Electronic entropic energy: -0.01990200571793
Fermi energy: 0.04221638273886
Total energy: -6037.57757596838201
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.997536 0.002464
2 Na 1 9.000786 -0.000786
3 Na 1 8.997455 0.002545
4 Na 1 9.003547 -0.003547
5 Na 1 8.993831 0.006169
6 Na 1 9.002738 -0.002738
7 Na 1 8.992100 0.007900
8 Na 1 9.003771 -0.003771
9 Na 1 9.001106 -0.001106
10 Na 1 8.998663 0.001337
11 Na 1 9.006375 -0.006375
12 Na 1 9.000773 -0.000773
13 Na 1 9.006563 -0.006563
14 Na 1 8.996505 0.003495
15 Na 1 9.002780 -0.002780
16 Na 1 9.001304 -0.001304
17 Na 1 8.989754 0.010246
18 Na 1 9.005844 -0.005844
19 Na 1 8.999667 0.000333
20 Na 1 8.999372 0.000628
21 Na 1 8.992229 0.007771
22 Na 1 9.001781 -0.001781
23 Na 1 8.999121 0.000879
24 Na 1 8.997646 0.002354
25 Na 1 8.999239 0.000761
26 Na 1 9.004104 -0.004104
27 Na 1 8.995184 0.004816
28 Na 1 8.999900 0.000100
29 Na 1 8.997979 0.002021
30 Na 1 8.998932 0.001068
31 Na 1 8.998148 0.001852
32 Na 1 8.999038 0.000962
33 Na 1 8.999623 0.000377
34 Na 1 8.991768 0.008232
35 Na 1 8.997859 0.002141
36 Na 1 8.996569 0.003431
37 Na 1 9.000637 -0.000637
38 Na 1 9.002914 -0.002914
39 Na 1 9.005933 -0.005933
40 Na 1 8.996276 0.003724
41 Na 1 8.996763 0.003237
42 Na 1 9.004660 -0.004660
43 Na 1 9.002155 -0.002155
44 Na 1 9.002322 -0.002322
45 Na 1 8.996494 0.003506
46 Na 1 9.006604 -0.006604
47 Na 1 8.988034 0.011966
48 Na 1 9.008173 -0.008173
49 Na 1 8.995655 0.004345
50 Na 1 8.998204 0.001796
51 Na 1 9.006101 -0.006101
52 Na 1 8.998691 0.001309
53 Na 1 9.001730 -0.001730
54 Na 1 8.997540 0.002460
55 Na 1 8.993559 0.006441
56 Na 1 9.003778 -0.003778
57 Na 1 9.007598 -0.007598
58 Na 1 9.001184 -0.001184
59 Na 1 8.998628 0.001372
60 Na 1 8.998418 0.001582
61 Na 1 9.002749 -0.002749
62 Na 1 8.998628 0.001372
63 Na 1 9.005938 -0.005938
64 Na 1 8.991739 0.008261
65 Na 1 9.003457 -0.003457
66 Na 1 8.999532 0.000468
67 Na 1 9.000683 -0.000683
68 Na 1 9.001746 -0.001746
69 Na 1 8.998722 0.001278
70 Na 1 9.001001 -0.001001
71 Na 1 9.010141 -0.010141
72 Na 1 8.995376 0.004624
73 Na 1 9.007866 -0.007866
74 Na 1 9.007874 -0.007874
75 Na 1 9.000051 -0.000051
76 Na 1 9.006567 -0.006567
77 Na 1 8.984859 0.015141
78 Na 1 9.004418 -0.004418
79 Na 1 8.998975 0.001025
80 Na 1 9.004996 -0.004996
81 Na 1 8.987356 0.012644
82 Na 1 9.000006 -0.000006
83 Na 1 8.996132 0.003868
84 Na 1 9.000799 -0.000799
85 Na 1 8.997120 0.002880
86 Na 1 8.998742 0.001258
87 Na 1 8.998721 0.001279
88 Na 1 8.999993 0.000007
89 Na 1 8.999270 0.000730
90 Na 1 9.002768 -0.002768
91 Na 1 8.998595 0.001405
92 Na 1 9.003313 -0.003313
93 Na 1 8.999124 0.000876
94 Na 1 9.001192 -0.001192
95 Na 1 9.001413 -0.001413
96 Na 1 8.994015 0.005985
97 Na 1 9.005327 -0.005327
98 Na 1 8.999216 0.000784
99 Na 1 8.994600 0.005400
100 Na 1 9.000381 -0.000381
101 Na 1 8.999216 0.000784
102 Na 1 9.002366 -0.002366
103 Na 1 8.997324 0.002676
104 Na 1 8.997579 0.002421
105 Na 1 8.998496 0.001504
106 Na 1 9.000423 -0.000423
107 Na 1 9.006876 -0.006876
108 Na 1 9.002906 -0.002906
109 Na 1 8.996012 0.003988
110 Na 1 8.998704 0.001296
111 Na 1 9.009560 -0.009560
112 Na 1 8.994619 0.005381
113 Na 1 8.992344 0.007656
114 Na 1 9.002675 -0.002675
115 Na 1 8.991205 0.008795
116 Na 1 9.004777 -0.004777
117 Na 1 9.002503 -0.002503
118 Na 1 9.001520 -0.001520
119 Na 1 9.002750 -0.002750
120 Na 1 9.000722 -0.000722
121 Na 1 9.001109 -0.001109
122 Na 1 9.002217 -0.002217
123 Na 1 9.003935 -0.003935
124 Na 1 9.003183 -0.003183
125 Na 1 9.002049 -0.002049
126 Na 1 8.997045 0.002955
127 Na 1 9.005844 -0.005844
128 Na 1 8.996996 0.003004
# Total charge 1152.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.005 -0.005
2 Na 1 9.000 9.002 -0.002
3 Na 1 9.000 9.003 -0.003
4 Na 1 9.000 9.003 -0.003
5 Na 1 9.000 9.006 -0.006
6 Na 1 9.000 9.004 -0.004
7 Na 1 9.000 9.006 -0.006
8 Na 1 9.000 9.003 -0.003
9 Na 1 9.000 9.004 -0.004
10 Na 1 9.000 9.004 -0.004
11 Na 1 9.000 9.001 -0.001
12 Na 1 9.000 9.002 -0.002
13 Na 1 9.000 9.003 -0.003
14 Na 1 9.000 9.005 -0.005
15 Na 1 9.000 9.004 -0.004
16 Na 1 9.000 9.004 -0.004
17 Na 1 9.000 9.006 -0.006
18 Na 1 9.000 9.003 -0.003
19 Na 1 9.000 9.004 -0.004
20 Na 1 9.000 9.004 -0.004
21 Na 1 9.000 9.003 -0.003
22 Na 1 9.000 9.005 -0.005
23 Na 1 9.000 9.006 -0.006
24 Na 1 9.000 9.003 -0.003
25 Na 1 9.000 9.005 -0.005
26 Na 1 9.000 9.002 -0.002
27 Na 1 9.000 9.004 -0.004
28 Na 1 9.000 9.004 -0.004
29 Na 1 9.000 9.004 -0.004
30 Na 1 9.000 9.004 -0.004
31 Na 1 9.000 9.005 -0.005
32 Na 1 9.000 9.003 -0.003
33 Na 1 9.000 9.005 -0.005
34 Na 1 9.000 9.006 -0.006
35 Na 1 9.000 9.005 -0.005
36 Na 1 9.000 9.003 -0.003
37 Na 1 9.000 9.005 -0.005
38 Na 1 9.000 9.004 -0.004
39 Na 1 9.000 9.002 -0.002
40 Na 1 9.000 9.004 -0.004
41 Na 1 9.000 9.003 -0.003
42 Na 1 9.000 9.003 -0.003
43 Na 1 9.000 9.002 -0.002
44 Na 1 9.000 9.003 -0.003
45 Na 1 9.000 9.004 -0.004
46 Na 1 9.000 9.004 -0.004
47 Na 1 9.000 9.003 -0.003
48 Na 1 9.000 9.001 -0.001
49 Na 1 9.000 9.005 -0.005
50 Na 1 9.000 9.003 -0.003
51 Na 1 9.000 9.002 -0.002
52 Na 1 9.000 9.004 -0.004
53 Na 1 9.000 9.003 -0.003
54 Na 1 9.000 9.004 -0.004
55 Na 1 9.000 9.004 -0.004
56 Na 1 9.000 9.003 -0.003
57 Na 1 9.000 9.000 -0.000
58 Na 1 9.000 9.005 -0.005
59 Na 1 9.000 9.002 -0.002
60 Na 1 9.000 9.003 -0.003
61 Na 1 9.000 9.003 -0.003
62 Na 1 9.000 9.002 -0.002
63 Na 1 9.000 9.001 -0.001
64 Na 1 9.000 9.004 -0.004
65 Na 1 9.000 9.005 -0.005
66 Na 1 9.000 9.003 -0.003
67 Na 1 9.000 9.004 -0.004
68 Na 1 9.000 9.004 -0.004
69 Na 1 9.000 9.004 -0.004
70 Na 1 9.000 9.004 -0.004
71 Na 1 9.000 9.004 -0.004
72 Na 1 9.000 9.002 -0.002
73 Na 1 9.000 9.002 -0.002
74 Na 1 9.000 9.004 -0.004
75 Na 1 9.000 9.003 -0.003
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.005 -0.005
78 Na 1 9.000 9.003 -0.003
79 Na 1 9.000 9.003 -0.003
80 Na 1 9.000 9.001 -0.001
81 Na 1 9.000 9.006 -0.006
82 Na 1 9.000 9.005 -0.005
83 Na 1 9.000 9.006 -0.006
84 Na 1 9.000 9.002 -0.002
85 Na 1 9.000 9.005 -0.005
86 Na 1 9.000 9.004 -0.004
87 Na 1 9.000 9.004 -0.004
88 Na 1 9.000 9.004 -0.004
89 Na 1 9.000 9.004 -0.004
90 Na 1 9.000 9.003 -0.003
91 Na 1 9.000 9.004 -0.004
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.004 -0.004
94 Na 1 9.000 9.004 -0.004
95 Na 1 9.000 9.003 -0.003
96 Na 1 9.000 9.004 -0.004
97 Na 1 9.000 9.003 -0.003
98 Na 1 9.000 9.004 -0.004
99 Na 1 9.000 9.004 -0.004
100 Na 1 9.000 9.003 -0.003
101 Na 1 9.000 9.006 -0.006
102 Na 1 9.000 9.003 -0.003
103 Na 1 9.000 9.003 -0.003
104 Na 1 9.000 9.004 -0.004
105 Na 1 9.000 9.002 -0.002
106 Na 1 9.000 9.005 -0.005
107 Na 1 9.000 9.002 -0.002
108 Na 1 9.000 9.003 -0.003
109 Na 1 9.000 9.004 -0.004
110 Na 1 9.000 9.004 -0.004
111 Na 1 9.000 9.002 -0.002
112 Na 1 9.000 9.003 -0.003
113 Na 1 9.000 9.005 -0.005
114 Na 1 9.000 9.004 -0.004
115 Na 1 9.000 9.002 -0.002
116 Na 1 9.000 9.004 -0.004
117 Na 1 9.000 9.002 -0.002
118 Na 1 9.000 9.004 -0.004
119 Na 1 9.000 9.003 -0.003
120 Na 1 9.000 9.003 -0.003
121 Na 1 9.000 9.002 -0.002
122 Na 1 9.000 9.003 -0.003
123 Na 1 9.000 9.002 -0.002
124 Na 1 9.000 9.003 -0.003
125 Na 1 9.000 9.003 -0.003
126 Na 1 9.000 9.003 -0.003
127 Na 1 9.000 9.001 -0.001
128 Na 1 9.000 9.004 -0.004
Total Charge -0.455
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9391914841 0.0608085159
Core density on regular grids: 1151.9948807972 -0.0051192028
Total charge density on r-space grids: 0.0556893131
Total charge density g-space grids: 0.0556893131
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.577577895976901
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na 0.00162673 0.00249462 -0.00204911
2 1 Na 0.00001760 -0.00154439 -0.00124275
3 1 Na -0.00063293 0.00113714 0.00322130
4 1 Na -0.00217487 -0.00366690 -0.00192902
5 1 Na 0.00004588 0.00097450 0.00174442
6 1 Na -0.00120936 0.00098173 0.00262083
7 1 Na 0.00363417 0.00039944 -0.00273873
8 1 Na -0.00234695 0.00426859 0.00040268
9 1 Na 0.00469921 -0.00352465 0.00315527
10 1 Na -0.00256535 -0.00116963 -0.00005445
11 1 Na -0.00078901 0.00079972 0.00082080
12 1 Na -0.00166640 -0.00181920 0.00385207
13 1 Na 0.00406535 0.00069974 0.00496894
14 1 Na 0.00130878 -0.00338063 -0.00365564
15 1 Na -0.00282751 -0.00033845 0.00325534
16 1 Na -0.00143357 -0.00069893 0.00054661
17 1 Na -0.00294374 -0.00329837 -0.00456957
18 1 Na -0.00194634 0.00017916 0.00033597
19 1 Na -0.00033768 0.00318692 -0.00277995
20 1 Na 0.00056918 -0.00306116 0.00003558
21 1 Na -0.00086520 0.00398401 -0.00152016
22 1 Na 0.00382686 0.00360491 -0.00169371
23 1 Na 0.00297956 0.00287953 -0.00060516
24 1 Na -0.00323286 -0.00367868 0.00234960
25 1 Na 0.00395457 -0.00240884 0.00084035
26 1 Na 0.00262789 -0.00416555 0.00380061
27 1 Na -0.00017535 -0.00226579 0.00001040
28 1 Na 0.00074805 0.00309107 0.00311918
29 1 Na -0.00055964 0.00488584 -0.00078733
30 1 Na -0.00492685 0.00348796 -0.00217212
31 1 Na -0.00318036 0.00366768 -0.00346957
32 1 Na 0.00094273 -0.00076048 -0.00420868
33 1 Na -0.00130428 -0.00540940 0.00500900
34 1 Na 0.00116904 0.00245648 0.00136157
35 1 Na -0.00039721 -0.00170373 0.00112879
36 1 Na -0.00501392 0.00435809 0.00259102
37 1 Na -0.00035235 -0.00268317 -0.00062783
38 1 Na -0.00113743 -0.00022757 -0.00075368
39 1 Na 0.00343709 -0.00241851 0.00384936
40 1 Na -0.00288040 0.00426320 0.00208214
41 1 Na 0.00212559 0.00216514 -0.00115956
42 1 Na -0.00057965 0.00372992 -0.00031842
43 1 Na 0.00032007 -0.00123245 -0.00076417
44 1 Na 0.00171881 0.00038280 0.00444010
45 1 Na -0.00107310 -0.00205714 0.00461636
46 1 Na -0.00272279 -0.00053785 0.00271921
47 1 Na -0.00110629 0.00146013 0.00214717
48 1 Na 0.00005004 0.00256540 0.00326279
49 1 Na -0.00238416 -0.00302633 -0.00098611
50 1 Na -0.00093037 -0.00065622 0.00088631
51 1 Na -0.00057223 0.00377699 0.00408138
52 1 Na -0.00547335 0.00378792 0.00545143
53 1 Na -0.00046230 -0.00199291 -0.00324218
54 1 Na 0.00308219 0.00275625 0.00159246
55 1 Na -0.00184275 -0.00279060 -0.00074000
56 1 Na 0.00219496 0.00262396 -0.00502539
57 1 Na 0.00464660 0.00511775 0.00021754
58 1 Na 0.00013494 -0.00129483 0.00326073
59 1 Na 0.00265163 0.00395652 0.00364628
60 1 Na 0.00097269 -0.00145137 -0.00163879
61 1 Na -0.00024139 -0.00205858 -0.00386639
62 1 Na -0.00007841 0.00343637 0.00229881
63 1 Na -0.00312384 0.00155291 -0.00186572
64 1 Na -0.00351889 0.00189320 -0.00245236
65 1 Na 0.00254031 -0.00339631 -0.00350009
66 1 Na 0.00283769 0.00181297 0.00370115
67 1 Na 0.00153456 -0.00196325 0.00419185
68 1 Na 0.00363851 -0.00211773 0.00185542
69 1 Na 0.00013657 0.00191645 0.00205862
70 1 Na -0.00389207 0.00100698 0.00298473
71 1 Na -0.00189514 -0.00321075 -0.00285906
72 1 Na 0.00444842 0.00239281 -0.00049800
73 1 Na -0.00115637 -0.00115340 -0.00113548
74 1 Na 0.00012058 0.00249626 0.00183104
75 1 Na 0.00185841 -0.00009547 -0.00065062
76 1 Na 0.00103360 -0.00048882 -0.00117987
77 1 Na 0.00339792 -0.00308932 -0.00122024
78 1 Na -0.00035561 0.00251323 -0.00309132
79 1 Na 0.00077320 -0.00269636 0.00410491
80 1 Na 0.00197075 -0.00076742 -0.00047484
81 1 Na -0.00056525 -0.00246824 -0.00113482
82 1 Na 0.00081808 0.00052329 0.00282057
83 1 Na -0.00458130 -0.00050459 0.00401195
84 1 Na -0.00037686 0.00407610 -0.00292754
85 1 Na 0.00348172 -0.00147749 -0.00036708
86 1 Na -0.00234021 -0.00024678 -0.00369532
87 1 Na 0.00487543 0.00165321 0.00480972
88 1 Na -0.00280999 0.00082507 -0.00105033
89 1 Na 0.00079250 0.00485462 0.00411496
90 1 Na -0.00313701 -0.00081393 -0.00218493
91 1 Na 0.00095600 0.00334334 0.00412553
92 1 Na -0.00055745 0.00233648 0.00275447
93 1 Na -0.00154202 0.00322524 0.00133656
94 1 Na -0.00258922 -0.00172223 0.00251917
95 1 Na 0.00362921 0.00215872 0.00400656
96 1 Na 0.00105754 0.00159890 -0.00399195
97 1 Na -0.00208446 0.00016634 -0.00261650
98 1 Na 0.00088287 -0.00216299 0.00225111
99 1 Na 0.00437630 -0.00071993 0.00395739
100 1 Na 0.00303497 0.00233785 0.00244284
101 1 Na 0.00424367 0.00247188 -0.00114694
102 1 Na -0.00400764 0.00129534 -0.00201863
103 1 Na 0.00173821 0.00403190 -0.00197155
104 1 Na 0.00146734 -0.00173805 0.00351215
105 1 Na 0.00265755 -0.00357324 0.00362867
106 1 Na -0.00115449 -0.00005978 0.00215243
107 1 Na -0.00339555 0.00209736 0.00315588
108 1 Na -0.00206341 -0.00400558 -0.00393265
109 1 Na 0.00524714 0.00352648 -0.00196323
110 1 Na 0.00492268 -0.00117696 -0.00511676
111 1 Na -0.00416531 -0.00421979 -0.00078390
112 1 Na 0.00265365 0.00314894 -0.00240213
113 1 Na -0.00312724 0.00117574 -0.00305572
114 1 Na 0.00097189 -0.00429557 -0.00384694
115 1 Na 0.00271619 -0.00414465 0.00233377
116 1 Na -0.00229669 0.00462580 -0.00356449
117 1 Na 0.00378842 0.00408282 -0.00158441
118 1 Na -0.00122578 -0.00270924 0.00197017
119 1 Na 0.00423930 -0.00150524 -0.00119925
120 1 Na 0.00265977 0.00197182 0.00085533
121 1 Na 0.00060655 -0.00113936 -0.00032893
122 1 Na 0.00445250 0.00257300 0.00043474
123 1 Na 0.00289373 0.00271459 -0.00252957
124 1 Na 0.00030949 -0.00076659 0.00120946
125 1 Na 0.00217143 0.00172519 0.00057997
126 1 Na 0.00504114 -0.00135106 0.00477666
127 1 Na 0.00318076 -0.00335254 0.00467658
128 1 Na 0.00053944 -0.00316482 0.00153579
SUM OF ATOMIC FORCES 0.03991804 0.03406454 0.05548292 0.07636882
Centre of mass motion (COM): x = 0.0000075035
y = 0.0000064722
z = 0.0000041430
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 23
TIME [fs] = 11.500000
CONSERVED QUANTITY [hartree] = -0.603736035320E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 248.01 257.14
ENERGY DRIFT PER ATOM [K] = 0.319888324306E+01 0.640593752819E+00
POTENTIAL ENERGY[hartree] = -0.603757757790E+04 -0.603756953713E+04
KINETIC ENERGY [hartree] = 0.202080553290E+00 0.202398773962E+00
TEMPERATURE [K] = 334.971 335.498
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4224
Total number of matrix elements: 342144
Average number of particle pairs: 66
Maximum number of particle pairs: 84
Average number of matrix element: 5346
Maximum number of matrix elements: 6804
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4032
Percentage non-zero blocks: 48.84
Average number of blocks per CPU: 63
Maximum number of blocks per CPU: 76
Average number of matrix elements per CPU: 5113
Maximum number of matrix elements per CPU: 6166
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9393118029 0.0606881971
Core density on regular grids: 1151.9948787820 -0.0051212180
Total charge density on r-space grids: 0.0555669791
Total charge density g-space grids: 0.0555669791
1 Broy./Diag. 0.10E+00 4.7 0.00724741 -6037.5755394785 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9393117106 0.0606882894
Core density on regular grids: 1151.9948787820 -0.0051212180
Total charge density on r-space grids: 0.0555670714
Total charge density g-space grids: 0.0555670714
2 Broy./Diag. 0.10E+00 6.8 0.00006527 -6037.5515723259 2.40E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9393109693 0.0606890307
Core density on regular grids: 1151.9948787820 -0.0051212180
Total charge density on r-space grids: 0.0555678128
Total charge density g-space grids: 0.0555678128
3 Broy./Diag. 0.10E+00 7.7 0.00048615 -6037.5671883743 -1.56E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9393109119 0.0606890881
Core density on regular grids: 1151.9948787820 -0.0051212180
Total charge density on r-space grids: 0.0555678701
Total charge density g-space grids: 0.0555678701
4 Broy./Diag. 0.10E+00 8.2 0.00010579 -6037.5745011125 -7.31E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9393108353 0.0606891647
Core density on regular grids: 1151.9948787820 -0.0051212180
Total charge density on r-space grids: 0.0555679468
Total charge density g-space grids: 0.0555679468
5 Broy./Diag. 0.10E+00 8.8 0.00021367 -6037.5772712682 -2.77E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9393108844 0.0606891156
Core density on regular grids: 1151.9948787820 -0.0051212180
Total charge density on r-space grids: 0.0555678976
Total charge density g-space grids: 0.0555678976
6 Broy./Diag. 0.10E+00 9.5 0.00005622 -6037.5778993375 -6.28E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9393110138 0.0606889862
Core density on regular grids: 1151.9948787820 -0.0051212180
Total charge density on r-space grids: 0.0555677682
Total charge density g-space grids: 0.0555677682
7 Broy./Diag. 0.10E+00 10.4 0.00013615 -6037.5763988144 1.50E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9393110048 0.0606889952
Core density on regular grids: 1151.9948787820 -0.0051212180
Total charge density on r-space grids: 0.0555677772
Total charge density g-space grids: 0.0555677772
8 Broy./Diag. 0.10E+00 11.5 0.00000819 -6037.5767405221 -3.42E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9393109497 0.0606890503
Core density on regular grids: 1151.9948787820 -0.0051212180
Total charge density on r-space grids: 0.0555678323
Total charge density g-space grids: 0.0555678323
9 Broy./Diag. 0.10E+00 12.8 0.00004114 -6037.5776635899 -9.23E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9393109500 0.0606890500
Core density on regular grids: 1151.9948787820 -0.0051212180
Total charge density on r-space grids: 0.0555678320
Total charge density g-space grids: 0.0555678320
10 Broy./Diag. 0.10E+00 14.2 0.00000381 -6037.5779863419 -3.23E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9393109559 0.0606890441
Core density on regular grids: 1151.9948787820 -0.0051212180
Total charge density on r-space grids: 0.0555678261
Total charge density g-space grids: 0.0555678261
11 Broy./Diag. 0.10E+00 14.2 0.00001728 -6037.5778842882 1.02E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9393109592 0.0606890408
Core density on regular grids: 1151.9948787820 -0.0051212180
Total charge density on r-space grids: 0.0555678228
Total charge density g-space grids: 0.0555678228
12 Broy./Diag. 0.10E+00 14.3 0.00000583 -6037.5777777139 1.07E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9393109622 0.0606890378
Core density on regular grids: 1151.9948787820 -0.0051212180
Total charge density on r-space grids: 0.0555678198
Total charge density g-space grids: 0.0555678198
13 Broy./Diag. 0.10E+00 14.3 0.00000598 -6037.5776983046 7.94E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9393109615 0.0606890385
Core density on regular grids: 1151.9948787820 -0.0051212180
Total charge density on r-space grids: 0.0555678205
Total charge density g-space grids: 0.0555678205
14 Broy./Diag. 0.10E+00 14.3 0.00000328 -6037.5776781586 2.01E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9393109606 0.0606890394
Core density on regular grids: 1151.9948787820 -0.0051212180
Total charge density on r-space grids: 0.0555678214
Total charge density g-space grids: 0.0555678214
15 Broy./Diag. 0.10E+00 14.3 0.00000302 -6037.5776833042 -5.15E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9393109602 0.0606890398
Core density on regular grids: 1151.9948787820 -0.0051212180
Total charge density on r-space grids: 0.0555678218
Total charge density g-space grids: 0.0555678218
16 Broy./Diag. 0.10E+00 14.3 0.00000077 -6037.5776851921 -1.89E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9393109592 0.0606890408
Core density on regular grids: 1151.9948787820 -0.0051212180
Total charge density on r-space grids: 0.0555678228
Total charge density g-space grids: 0.0555678228
17 Broy./Diag. 0.10E+00 14.2 0.00000222 -6037.5776991821 -1.40E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9393109593 0.0606890407
Core density on regular grids: 1151.9948787820 -0.0051212180
Total charge density on r-space grids: 0.0555678227
Total charge density g-space grids: 0.0555678227
18 Broy./Diag. 0.10E+00 14.2 0.00000009 -6037.5776986618 5.20E-07
*** SCF run converged in 18 steps ***
Electronic density on regular grids: -1151.9393109593 0.0606890407
Core density on regular grids: 1151.9948787820 -0.0051212180
Total charge density on r-space grids: 0.0555678227
Total charge density g-space grids: 0.0555678227
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.73608872645991
Hartree energy: 3418.78024741876015
Exchange-correlation energy: -901.44344134988262
Electronic entropic energy: -0.01984857076564
Fermi energy: 0.04221168135073
Total energy: -6037.57769866180570
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.997427 0.002573
2 Na 1 9.000840 -0.000840
3 Na 1 8.997343 0.002657
4 Na 1 9.003789 -0.003789
5 Na 1 8.993659 0.006341
6 Na 1 9.002777 -0.002777
7 Na 1 8.991806 0.008194
8 Na 1 9.003933 -0.003933
9 Na 1 9.001176 -0.001176
10 Na 1 8.998672 0.001328
11 Na 1 9.006685 -0.006685
12 Na 1 9.000778 -0.000778
13 Na 1 9.006758 -0.006758
14 Na 1 8.996109 0.003891
15 Na 1 9.002945 -0.002945
16 Na 1 9.001467 -0.001467
17 Na 1 8.989403 0.010597
18 Na 1 9.005976 -0.005976
19 Na 1 8.999544 0.000456
20 Na 1 8.999287 0.000713
21 Na 1 8.992356 0.007644
22 Na 1 9.001614 -0.001614
23 Na 1 8.999053 0.000947
24 Na 1 8.997915 0.002085
25 Na 1 8.999238 0.000762
26 Na 1 9.004272 -0.004272
27 Na 1 8.994979 0.005021
28 Na 1 8.999775 0.000225
29 Na 1 8.997777 0.002223
30 Na 1 8.998908 0.001092
31 Na 1 8.998039 0.001961
32 Na 1 8.998985 0.001015
33 Na 1 8.999649 0.000351
34 Na 1 8.991363 0.008637
35 Na 1 8.997830 0.002170
36 Na 1 8.996331 0.003669
37 Na 1 9.000694 -0.000694
38 Na 1 9.002923 -0.002923
39 Na 1 9.006081 -0.006081
40 Na 1 8.996099 0.003901
41 Na 1 8.996431 0.003569
42 Na 1 9.004821 -0.004821
43 Na 1 9.002233 -0.002233
44 Na 1 9.002338 -0.002338
45 Na 1 8.996451 0.003549
46 Na 1 9.006695 -0.006695
47 Na 1 8.987758 0.012242
48 Na 1 9.008368 -0.008368
49 Na 1 8.995450 0.004550
50 Na 1 8.997990 0.002010
51 Na 1 9.006329 -0.006329
52 Na 1 8.998566 0.001434
53 Na 1 9.002010 -0.002010
54 Na 1 8.997363 0.002637
55 Na 1 8.993540 0.006460
56 Na 1 9.003883 -0.003883
57 Na 1 9.007948 -0.007948
58 Na 1 9.001262 -0.001262
59 Na 1 8.998611 0.001389
60 Na 1 8.998307 0.001693
61 Na 1 9.002872 -0.002872
62 Na 1 8.998554 0.001446
63 Na 1 9.006034 -0.006034
64 Na 1 8.991311 0.008689
65 Na 1 9.003705 -0.003705
66 Na 1 8.999479 0.000521
67 Na 1 9.000810 -0.000810
68 Na 1 9.001825 -0.001825
69 Na 1 8.998578 0.001422
70 Na 1 9.001180 -0.001180
71 Na 1 9.010733 -0.010733
72 Na 1 8.995010 0.004990
73 Na 1 9.008218 -0.008218
74 Na 1 9.008067 -0.008067
75 Na 1 9.000025 -0.000025
76 Na 1 9.006821 -0.006821
77 Na 1 8.984553 0.015447
78 Na 1 9.004635 -0.004635
79 Na 1 8.999011 0.000989
80 Na 1 9.005085 -0.005085
81 Na 1 8.987221 0.012779
82 Na 1 8.999858 0.000142
83 Na 1 8.996058 0.003942
84 Na 1 9.000853 -0.000853
85 Na 1 8.996893 0.003107
86 Na 1 8.998701 0.001299
87 Na 1 8.998702 0.001298
88 Na 1 8.999933 0.000067
89 Na 1 8.999224 0.000776
90 Na 1 9.002841 -0.002841
91 Na 1 8.998506 0.001494
92 Na 1 9.003391 -0.003391
93 Na 1 8.999175 0.000825
94 Na 1 9.001253 -0.001253
95 Na 1 9.001488 -0.001488
96 Na 1 8.993692 0.006308
97 Na 1 9.005663 -0.005663
98 Na 1 8.999127 0.000873
99 Na 1 8.994375 0.005625
100 Na 1 9.000277 -0.000277
101 Na 1 8.999168 0.000832
102 Na 1 9.002481 -0.002481
103 Na 1 8.997183 0.002817
104 Na 1 8.997409 0.002591
105 Na 1 8.998862 0.001138
106 Na 1 9.000114 -0.000114
107 Na 1 9.007123 -0.007123
108 Na 1 9.002930 -0.002930
109 Na 1 8.995791 0.004209
110 Na 1 8.998494 0.001506
111 Na 1 9.009829 -0.009829
112 Na 1 8.994561 0.005439
113 Na 1 8.992270 0.007730
114 Na 1 9.002755 -0.002755
115 Na 1 8.991260 0.008740
116 Na 1 9.004975 -0.004975
117 Na 1 9.002517 -0.002517
118 Na 1 9.001566 -0.001566
119 Na 1 9.002858 -0.002858
120 Na 1 9.000715 -0.000715
121 Na 1 9.001163 -0.001163
122 Na 1 9.002325 -0.002325
123 Na 1 9.004029 -0.004029
124 Na 1 9.003317 -0.003317
125 Na 1 9.002106 -0.002106
126 Na 1 8.996907 0.003093
127 Na 1 9.006159 -0.006159
128 Na 1 8.996787 0.003213
# Total charge 1152.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.005 -0.005
2 Na 1 9.000 9.002 -0.002
3 Na 1 9.000 9.003 -0.003
4 Na 1 9.000 9.004 -0.004
5 Na 1 9.000 9.006 -0.006
6 Na 1 9.000 9.004 -0.004
7 Na 1 9.000 9.006 -0.006
8 Na 1 9.000 9.003 -0.003
9 Na 1 9.000 9.004 -0.004
10 Na 1 9.000 9.004 -0.004
11 Na 1 9.000 9.001 -0.001
12 Na 1 9.000 9.002 -0.002
13 Na 1 9.000 9.003 -0.003
14 Na 1 9.000 9.005 -0.005
15 Na 1 9.000 9.004 -0.004
16 Na 1 9.000 9.004 -0.004
17 Na 1 9.000 9.006 -0.006
18 Na 1 9.000 9.003 -0.003
19 Na 1 9.000 9.004 -0.004
20 Na 1 9.000 9.004 -0.004
21 Na 1 9.000 9.003 -0.003
22 Na 1 9.000 9.005 -0.005
23 Na 1 9.000 9.006 -0.006
24 Na 1 9.000 9.002 -0.002
25 Na 1 9.000 9.005 -0.005
26 Na 1 9.000 9.002 -0.002
27 Na 1 9.000 9.004 -0.004
28 Na 1 9.000 9.004 -0.004
29 Na 1 9.000 9.004 -0.004
30 Na 1 9.000 9.004 -0.004
31 Na 1 9.000 9.005 -0.005
32 Na 1 9.000 9.003 -0.003
33 Na 1 9.000 9.005 -0.005
34 Na 1 9.000 9.006 -0.006
35 Na 1 9.000 9.005 -0.005
36 Na 1 9.000 9.003 -0.003
37 Na 1 9.000 9.005 -0.005
38 Na 1 9.000 9.004 -0.004
39 Na 1 9.000 9.002 -0.002
40 Na 1 9.000 9.004 -0.004
41 Na 1 9.000 9.003 -0.003
42 Na 1 9.000 9.003 -0.003
43 Na 1 9.000 9.002 -0.002
44 Na 1 9.000 9.003 -0.003
45 Na 1 9.000 9.004 -0.004
46 Na 1 9.000 9.004 -0.004
47 Na 1 9.000 9.003 -0.003
48 Na 1 9.000 9.001 -0.001
49 Na 1 9.000 9.006 -0.006
50 Na 1 9.000 9.003 -0.003
51 Na 1 9.000 9.002 -0.002
52 Na 1 9.000 9.004 -0.004
53 Na 1 9.000 9.003 -0.003
54 Na 1 9.000 9.004 -0.004
55 Na 1 9.000 9.004 -0.004
56 Na 1 9.000 9.003 -0.003
57 Na 1 9.000 9.000 -0.000
58 Na 1 9.000 9.005 -0.005
59 Na 1 9.000 9.002 -0.002
60 Na 1 9.000 9.003 -0.003
61 Na 1 9.000 9.003 -0.003
62 Na 1 9.000 9.001 -0.001
63 Na 1 9.000 9.001 -0.001
64 Na 1 9.000 9.004 -0.004
65 Na 1 9.000 9.005 -0.005
66 Na 1 9.000 9.003 -0.003
67 Na 1 9.000 9.004 -0.004
68 Na 1 9.000 9.004 -0.004
69 Na 1 9.000 9.004 -0.004
70 Na 1 9.000 9.004 -0.004
71 Na 1 9.000 9.004 -0.004
72 Na 1 9.000 9.002 -0.002
73 Na 1 9.000 9.002 -0.002
74 Na 1 9.000 9.004 -0.004
75 Na 1 9.000 9.003 -0.003
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.005 -0.005
78 Na 1 9.000 9.003 -0.003
79 Na 1 9.000 9.003 -0.003
80 Na 1 9.000 9.001 -0.001
81 Na 1 9.000 9.006 -0.006
82 Na 1 9.000 9.005 -0.005
83 Na 1 9.000 9.006 -0.006
84 Na 1 9.000 9.002 -0.002
85 Na 1 9.000 9.005 -0.005
86 Na 1 9.000 9.004 -0.004
87 Na 1 9.000 9.004 -0.004
88 Na 1 9.000 9.004 -0.004
89 Na 1 9.000 9.005 -0.005
90 Na 1 9.000 9.003 -0.003
91 Na 1 9.000 9.004 -0.004
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.004 -0.004
94 Na 1 9.000 9.004 -0.004
95 Na 1 9.000 9.003 -0.003
96 Na 1 9.000 9.004 -0.004
97 Na 1 9.000 9.002 -0.002
98 Na 1 9.000 9.004 -0.004
99 Na 1 9.000 9.004 -0.004
100 Na 1 9.000 9.003 -0.003
101 Na 1 9.000 9.006 -0.006
102 Na 1 9.000 9.003 -0.003
103 Na 1 9.000 9.003 -0.003
104 Na 1 9.000 9.004 -0.004
105 Na 1 9.000 9.002 -0.002
106 Na 1 9.000 9.005 -0.005
107 Na 1 9.000 9.002 -0.002
108 Na 1 9.000 9.003 -0.003
109 Na 1 9.000 9.004 -0.004
110 Na 1 9.000 9.004 -0.004
111 Na 1 9.000 9.001 -0.001
112 Na 1 9.000 9.003 -0.003
113 Na 1 9.000 9.005 -0.005
114 Na 1 9.000 9.004 -0.004
115 Na 1 9.000 9.002 -0.002
116 Na 1 9.000 9.004 -0.004
117 Na 1 9.000 9.001 -0.001
118 Na 1 9.000 9.004 -0.004
119 Na 1 9.000 9.003 -0.003
120 Na 1 9.000 9.003 -0.003
121 Na 1 9.000 9.002 -0.002
122 Na 1 9.000 9.003 -0.003
123 Na 1 9.000 9.002 -0.002
124 Na 1 9.000 9.003 -0.003
125 Na 1 9.000 9.003 -0.003
126 Na 1 9.000 9.003 -0.003
127 Na 1 9.000 9.001 -0.001
128 Na 1 9.000 9.004 -0.004
Total Charge -0.456
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9393109597 0.0606890403
Core density on regular grids: 1151.9948787820 -0.0051212180
Total charge density on r-space grids: 0.0555678223
Total charge density g-space grids: 0.0555678223
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.577686572650236
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na 0.00106789 0.00278154 -0.00186976
2 1 Na -0.00021751 -0.00134884 -0.00103946
3 1 Na -0.00040876 0.00143850 0.00358929
4 1 Na -0.00188580 -0.00323916 -0.00221913
5 1 Na -0.00058859 0.00125252 0.00158035
6 1 Na -0.00147292 0.00124758 0.00216330
7 1 Na 0.00353419 0.00067083 -0.00306052
8 1 Na -0.00182492 0.00469241 0.00071109
9 1 Na -0.00532082 -0.00399083 0.00353230
10 1 Na -0.00244010 -0.00187657 0.00021364
11 1 Na -0.00057816 0.00022267 0.00106820
12 1 Na -0.00193034 -0.00160045 0.00338882
13 1 Na 0.00393093 0.00044620 -0.00438135
14 1 Na 0.00161825 -0.00327145 -0.00402706
15 1 Na -0.00267766 -0.00100700 0.00313465
16 1 Na -0.00109627 -0.00096686 0.00035739
17 1 Na -0.00278193 -0.00275388 0.00511077
18 1 Na -0.00176833 -0.00004195 0.00010685
19 1 Na -0.00060389 0.00304156 -0.00260898
20 1 Na 0.00086421 -0.00341767 -0.00021878
21 1 Na -0.00117033 0.00393308 -0.00226004
22 1 Na -0.00550286 0.00349989 -0.00147481
23 1 Na 0.00246542 0.00270585 -0.00034595
24 1 Na -0.00228099 -0.00348299 0.00215995
25 1 Na 0.00441951 -0.00276976 0.00114862
26 1 Na 0.00212076 -0.00449572 0.00333619
27 1 Na -0.00042129 -0.00175194 -0.00022608
28 1 Na 0.00051178 0.00294988 0.00296677
29 1 Na 0.00009340 0.00480304 -0.00105120
30 1 Na -0.00445486 0.00333130 -0.00194336
31 1 Na -0.00304037 0.00320131 -0.00380289
32 1 Na 0.00125905 -0.00104413 -0.00465006
33 1 Na -0.00196639 0.00454431 0.00444605
34 1 Na 0.00097300 0.00279638 0.00167521
35 1 Na -0.00105188 -0.00202627 0.00143036
36 1 Na -0.00456104 0.00473546 0.00242715
37 1 Na 0.00027612 -0.00299442 -0.00038954
38 1 Na -0.00093450 -0.00085423 -0.00100899
39 1 Na 0.00328041 -0.00222851 0.00371685
40 1 Na -0.00234081 0.00411264 0.00189473
41 1 Na 0.00193437 0.00197240 -0.00057315
42 1 Na -0.00033606 0.00413064 -0.00006329
43 1 Na 0.00057648 -0.00102609 -0.00054345
44 1 Na 0.00152617 0.00065925 0.00434603
45 1 Na -0.00043874 -0.00146986 0.00449130
46 1 Na -0.00257430 -0.00028551 0.00305752
47 1 Na -0.00138958 0.00128790 0.00184330
48 1 Na -0.00019510 0.00203314 0.00311970
49 1 Na -0.00184035 -0.00284010 -0.00075256
50 1 Na -0.00118465 -0.00042191 0.00068341
51 1 Na -0.00084057 0.00364311 0.00395596
52 1 Na 0.00489096 0.00414974 0.00483602
53 1 Na -0.00075929 -0.00281463 -0.00371310
54 1 Na 0.00292971 0.00259830 0.00139747
55 1 Na -0.00127224 -0.00259896 -0.00009788
56 1 Na 0.00251060 0.00297189 -0.00499385
57 1 Na 0.00415945 0.00496621 0.00049509
58 1 Na -0.00050141 -0.00105940 0.00279086
59 1 Na 0.00247252 0.00378710 0.00315296
60 1 Na 0.00075979 -0.00122836 -0.00143188
61 1 Na 0.00002115 -0.00238511 0.00532875
62 1 Na -0.00033338 0.00381881 0.00216350
63 1 Na -0.00295840 0.00135839 -0.00165334
64 1 Na -0.00395078 0.00225537 -0.00280162
65 1 Na 0.00289760 -0.00377498 -0.00301889
66 1 Na 0.00266689 0.00209485 0.00323442
67 1 Na 0.00182869 -0.00224986 0.00376808
68 1 Na 0.00316597 -0.00239382 0.00124852
69 1 Na -0.00009367 0.00173114 0.00189130
70 1 Na -0.00441138 0.00080979 0.00395642
71 1 Na -0.00223770 -0.00369854 -0.00380119
72 1 Na 0.00438625 0.00271632 -0.00022481
73 1 Na -0.00142983 -0.00057157 -0.00141697
74 1 Na 0.00038221 0.00201618 0.00210697
75 1 Na 0.00217485 0.00016246 -0.00041479
76 1 Na 0.00132270 0.00014381 -0.00097423
77 1 Na 0.00373520 -0.00260553 -0.00192858
78 1 Na -0.00010176 0.00232574 -0.00258911
79 1 Na 0.00053577 -0.00250128 -0.00497264
80 1 Na 0.00183201 -0.00145133 -0.00021503
81 1 Na -0.00031428 -0.00281368 -0.00083683
82 1 Na 0.00154339 0.00030377 0.00321182
83 1 Na -0.00444893 0.00018131 0.00386066
84 1 Na -0.00011709 0.00364792 -0.00322607
85 1 Na 0.00386408 -0.00126805 -0.00010760
86 1 Na -0.00216319 -0.00050411 -0.00405885
87 1 Na 0.00474896 0.00103274 0.00467760
88 1 Na -0.00315224 0.00112863 -0.00132720
89 1 Na 0.00011315 0.00440869 0.00446292
90 1 Na -0.00299253 -0.00105676 -0.00200000
91 1 Na 0.00127313 0.00325126 0.00455289
92 1 Na -0.00081625 0.00217739 0.00260278
93 1 Na -0.00134219 0.00313149 0.00096512
94 1 Na -0.00243346 -0.00202617 0.00287351
95 1 Na 0.00397987 0.00199372 0.00357097
96 1 Na 0.00084288 0.00140545 -0.00385699
97 1 Na -0.00234732 -0.00008111 -0.00213133
98 1 Na 0.00068562 -0.00249095 0.00258306
99 1 Na 0.00427187 -0.00099917 0.00381230
100 1 Na 0.00292180 0.00265836 0.00228863
101 1 Na 0.00472507 0.00284266 -0.00090632
102 1 Na 0.00529660 0.00161378 -0.00181896
103 1 Na 0.00156644 0.00443390 -0.00176915
104 1 Na 0.00127494 -0.00152358 0.00338967
105 1 Na 0.00170819 -0.00388760 0.00350238
106 1 Na -0.00052960 -0.00028389 0.00163389
107 1 Na -0.00375321 0.00184466 0.00269795
108 1 Na -0.00147692 -0.00437920 -0.00382994
109 1 Na 0.00517310 0.00337570 -0.00226141
110 1 Na 0.00441148 -0.00091302 0.00462460
111 1 Na -0.00452172 -0.00377247 -0.00051796
112 1 Na 0.00213839 0.00265632 -0.00266405
113 1 Na -0.00216545 0.00146891 -0.00284205
114 1 Na 0.00076341 -0.00421007 -0.00421520
115 1 Na 0.00359305 0.00573438 0.00310365
116 1 Na -0.00259948 0.00450295 -0.00304443
117 1 Na 0.00369759 0.00447147 -0.00137494
118 1 Na -0.00150181 -0.00303385 0.00181618
119 1 Na 0.00415035 -0.00178017 -0.00056714
120 1 Na 0.00218705 0.00225945 0.00064671
121 1 Na 0.00039832 -0.00092667 -0.00056944
122 1 Na 0.00439955 0.00291646 0.00017992
123 1 Na 0.00276406 0.00305335 -0.00236584
124 1 Na 0.00009688 -0.00140562 0.00151236
125 1 Na 0.00249541 0.00156174 0.00085996
126 1 Na 0.00448787 -0.00107405 0.00420234
127 1 Na 0.00359898 -0.00284947 0.00516350
128 1 Na 0.00032515 -0.00300645 0.00134450
SUM OF ATOMIC FORCES 0.03977473 0.05127033 0.06311593 0.09052235
Centre of mass motion (COM): x = 0.0000075876
y = 0.0000065766
z = 0.0000043325
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 24
TIME [fs] = 12.000000
CONSERVED QUANTITY [hartree] = -0.603736036160E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 220.02 255.59
ENERGY DRIFT PER ATOM [K] = 0.317816044131E+01 0.746325698173E+00
POTENTIAL ENERGY[hartree] = -0.603757768657E+04 -0.603756987669E+04
KINETIC ENERGY [hartree] = 0.198495179952E+00 0.202236124211E+00
TEMPERATURE [K] = 329.028 335.229
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4224
Total number of matrix elements: 342144
Average number of particle pairs: 66
Maximum number of particle pairs: 84
Average number of matrix element: 5346
Maximum number of matrix elements: 6804
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4032
Percentage non-zero blocks: 48.84
Average number of blocks per CPU: 63
Maximum number of blocks per CPU: 76
Average number of matrix elements per CPU: 5113
Maximum number of matrix elements per CPU: 6166
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9394031644 0.0605968356
Core density on regular grids: 1151.9948763251 -0.0051236749
Total charge density on r-space grids: 0.0554731607
Total charge density g-space grids: 0.0554731607
1 Broy./Diag. 0.10E+00 4.7 0.01870970 -6037.5753889572 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9394030687 0.0605969313
Core density on regular grids: 1151.9948763251 -0.0051236749
Total charge density on r-space grids: 0.0554732564
Total charge density g-space grids: 0.0554732564
2 Broy./Diag. 0.10E+00 6.9 0.00007091 -6037.5602305884 1.52E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9394022400 0.0605977600
Core density on regular grids: 1151.9948763251 -0.0051236749
Total charge density on r-space grids: 0.0554740851
Total charge density g-space grids: 0.0554740851
3 Broy./Diag. 0.10E+00 7.8 0.00059723 -6037.5711518014 -1.09E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9394022038 0.0605977962
Core density on regular grids: 1151.9948763251 -0.0051236749
Total charge density on r-space grids: 0.0554741213
Total charge density g-space grids: 0.0554741213
4 Broy./Diag. 0.10E+00 8.2 0.00007207 -6037.5759032980 -4.75E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9394021544 0.0605978456
Core density on regular grids: 1151.9948763251 -0.0051236749
Total charge density on r-space grids: 0.0554741707
Total charge density g-space grids: 0.0554741707
5 Broy./Diag. 0.10E+00 8.8 0.00017319 -6037.5771678616 -1.26E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9394022118 0.0605977882
Core density on regular grids: 1151.9948763251 -0.0051236749
Total charge density on r-space grids: 0.0554741133
Total charge density g-space grids: 0.0554741133
6 Broy./Diag. 0.10E+00 9.6 0.00008724 -6037.5774365124 -2.69E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9394023061 0.0605976939
Core density on regular grids: 1151.9948763251 -0.0051236749
Total charge density on r-space grids: 0.0554740190
Total charge density g-space grids: 0.0554740190
7 Broy./Diag. 0.10E+00 10.5 0.00014672 -6037.5768676590 5.69E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9394022980 0.0605977020
Core density on regular grids: 1151.9948763251 -0.0051236749
Total charge density on r-space grids: 0.0554740271
Total charge density g-space grids: 0.0554740271
8 Broy./Diag. 0.10E+00 11.6 0.00001273 -6037.5771907836 -3.23E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9394022619 0.0605977381
Core density on regular grids: 1151.9948763251 -0.0051236749
Total charge density on r-space grids: 0.0554740632
Total charge density g-space grids: 0.0554740632
9 Broy./Diag. 0.10E+00 12.8 0.00004608 -6037.5776774665 -4.87E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9394022617 0.0605977383
Core density on regular grids: 1151.9948763251 -0.0051236749
Total charge density on r-space grids: 0.0554740634
Total charge density g-space grids: 0.0554740634
10 Broy./Diag. 0.10E+00 14.3 0.00000392 -6037.5778587716 -1.81E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9394022634 0.0605977366
Core density on regular grids: 1151.9948763251 -0.0051236749
Total charge density on r-space grids: 0.0554740617
Total charge density g-space grids: 0.0554740617
11 Broy./Diag. 0.10E+00 14.3 0.00001845 -6037.5778144017 4.44E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9394022651 0.0605977349
Core density on regular grids: 1151.9948763251 -0.0051236749
Total charge density on r-space grids: 0.0554740600
Total charge density g-space grids: 0.0554740600
12 Broy./Diag. 0.10E+00 14.2 0.00000490 -6037.5777622172 5.22E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9394022671 0.0605977329
Core density on regular grids: 1151.9948763251 -0.0051236749
Total charge density on r-space grids: 0.0554740580
Total charge density g-space grids: 0.0554740580
13 Broy./Diag. 0.10E+00 14.2 0.00000553 -6037.5777212591 4.10E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9394022672 0.0605977328
Core density on regular grids: 1151.9948763251 -0.0051236749
Total charge density on r-space grids: 0.0554740579
Total charge density g-space grids: 0.0554740579
14 Broy./Diag. 0.10E+00 14.2 0.00000378 -6037.5777054702 1.58E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9394022671 0.0605977329
Core density on regular grids: 1151.9948763251 -0.0051236749
Total charge density on r-space grids: 0.0554740580
Total charge density g-space grids: 0.0554740580
15 Broy./Diag. 0.10E+00 14.2 0.00000335 -6037.5777023122 3.16E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9394022667 0.0605977333
Core density on regular grids: 1151.9948763251 -0.0051236749
Total charge density on r-space grids: 0.0554740584
Total charge density g-space grids: 0.0554740584
16 Broy./Diag. 0.10E+00 14.3 0.00000101 -6037.5777015889 7.23E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9394022657 0.0605977343
Core density on regular grids: 1151.9948763251 -0.0051236749
Total charge density on r-space grids: 0.0554740593
Total charge density g-space grids: 0.0554740593
17 Broy./Diag. 0.10E+00 14.2 0.00000294 -6037.5777105804 -8.99E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9394022658 0.0605977342
Core density on regular grids: 1151.9948763251 -0.0051236749
Total charge density on r-space grids: 0.0554740593
Total charge density g-space grids: 0.0554740593
18 Broy./Diag. 0.10E+00 14.2 0.00000013 -6037.5777099000 6.80E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9394022662 0.0605977338
Core density on regular grids: 1151.9948763251 -0.0051236749
Total charge density on r-space grids: 0.0554740588
Total charge density g-space grids: 0.0554740588
19 Broy./Diag. 0.10E+00 14.2 0.00000073 -6037.5777023708 7.53E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9394022662 0.0605977338
Core density on regular grids: 1151.9948763251 -0.0051236749
Total charge density on r-space grids: 0.0554740588
Total charge density g-space grids: 0.0554740588
20 Broy./Diag. 0.10E+00 14.2 0.00000005 -6037.5776991126 3.26E-06
*** SCF run converged in 20 steps ***
Electronic density on regular grids: -1151.9394022662 0.0605977338
Core density on regular grids: 1151.9948763251 -0.0051236749
Total charge density on r-space grids: 0.0554740588
Total charge density g-space grids: 0.0554740588
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.73843937214224
Hartree energy: 3418.77865464600700
Exchange-correlation energy: -901.44426009913832
Electronic entropic energy: -0.01978814509138
Fermi energy: 0.04220238995885
Total energy: -6037.57769911255946
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.997576 0.002424
2 Na 1 9.001604 -0.001604
3 Na 1 8.997227 0.002773
4 Na 1 9.004759 -0.004759
5 Na 1 8.993292 0.006708
6 Na 1 9.002809 -0.002809
7 Na 1 8.991537 0.008463
8 Na 1 9.004063 -0.004063
9 Na 1 8.998818 0.001182
10 Na 1 9.004845 -0.004845
11 Na 1 8.996173 0.003827
12 Na 1 9.001591 -0.001591
13 Na 1 9.006998 -0.006998
14 Na 1 8.995812 0.004188
15 Na 1 9.003329 -0.003329
16 Na 1 9.002413 -0.002413
17 Na 1 8.976499 0.023501
18 Na 1 9.007037 -0.007037
19 Na 1 8.996511 0.003489
20 Na 1 8.999220 0.000780
21 Na 1 8.992751 0.007249
22 Na 1 9.001405 -0.001405
23 Na 1 8.998849 0.001151
24 Na 1 8.999511 0.000489
25 Na 1 8.999147 0.000853
26 Na 1 9.004542 -0.004542
27 Na 1 8.995084 0.004916
28 Na 1 8.999625 0.000375
29 Na 1 8.997537 0.002463
30 Na 1 8.998969 0.001031
31 Na 1 8.997802 0.002198
32 Na 1 8.998909 0.001091
33 Na 1 8.999612 0.000388
34 Na 1 8.990765 0.009235
35 Na 1 8.997773 0.002227
36 Na 1 8.996014 0.003986
37 Na 1 9.000697 -0.000697
38 Na 1 9.003197 -0.003197
39 Na 1 9.006230 -0.006230
40 Na 1 8.995748 0.004252
41 Na 1 8.996006 0.003994
42 Na 1 9.005141 -0.005141
43 Na 1 9.004125 -0.004125
44 Na 1 9.002168 -0.002168
45 Na 1 8.996312 0.003688
46 Na 1 9.006666 -0.006666
47 Na 1 8.987415 0.012585
48 Na 1 9.008340 -0.008340
49 Na 1 8.997330 0.002670
50 Na 1 8.997576 0.002424
51 Na 1 9.006532 -0.006532
52 Na 1 8.998301 0.001699
53 Na 1 9.002241 -0.002241
54 Na 1 8.997416 0.002584
55 Na 1 8.993450 0.006550
56 Na 1 9.003917 -0.003917
57 Na 1 9.008234 -0.008234
58 Na 1 9.001258 -0.001258
59 Na 1 8.998510 0.001490
60 Na 1 8.998461 0.001539
61 Na 1 9.002951 -0.002951
62 Na 1 8.998023 0.001977
63 Na 1 9.006032 -0.006032
64 Na 1 8.991105 0.008895
65 Na 1 9.004035 -0.004035
66 Na 1 8.999220 0.000780
67 Na 1 9.001103 -0.001103
68 Na 1 9.001860 -0.001860
69 Na 1 8.998554 0.001446
70 Na 1 9.001551 -0.001551
71 Na 1 9.011142 -0.011142
72 Na 1 8.994430 0.005570
73 Na 1 9.008668 -0.008668
74 Na 1 9.008363 -0.008363
75 Na 1 8.999828 0.000172
76 Na 1 9.006899 -0.006899
77 Na 1 8.984440 0.015560
78 Na 1 9.004759 -0.004759
79 Na 1 8.999046 0.000954
80 Na 1 9.004980 -0.004980
81 Na 1 8.986878 0.013122
82 Na 1 8.999508 0.000492
83 Na 1 8.996113 0.003887
84 Na 1 9.000747 -0.000747
85 Na 1 8.996635 0.003365
86 Na 1 8.998886 0.001114
87 Na 1 8.998938 0.001062
88 Na 1 8.999805 0.000195
89 Na 1 8.999377 0.000623
90 Na 1 9.002821 -0.002821
91 Na 1 8.998438 0.001562
92 Na 1 9.003761 -0.003761
93 Na 1 8.999028 0.000972
94 Na 1 9.000854 -0.000854
95 Na 1 9.001685 -0.001685
96 Na 1 8.993580 0.006420
97 Na 1 9.005947 -0.005947
98 Na 1 8.999774 0.000226
99 Na 1 8.994107 0.005893
100 Na 1 9.001146 -0.001146
101 Na 1 8.999070 0.000930
102 Na 1 9.002516 -0.002516
103 Na 1 8.997070 0.002930
104 Na 1 8.997252 0.002748
105 Na 1 8.999269 0.000731
106 Na 1 9.005464 -0.005464
107 Na 1 9.009353 -0.009353
108 Na 1 9.003859 -0.003859
109 Na 1 8.995513 0.004487
110 Na 1 8.998386 0.001614
111 Na 1 9.009989 -0.009989
112 Na 1 8.995524 0.004476
113 Na 1 8.993799 0.006201
114 Na 1 9.003852 -0.003852
115 Na 1 8.991258 0.008742
116 Na 1 9.005196 -0.005196
117 Na 1 9.002400 -0.002400
118 Na 1 9.001558 -0.001558
119 Na 1 9.002895 -0.002895
120 Na 1 9.002066 -0.002066
121 Na 1 9.001158 -0.001158
122 Na 1 9.002480 -0.002480
123 Na 1 9.004012 -0.004012
124 Na 1 9.003434 -0.003434
125 Na 1 9.002157 -0.002157
126 Na 1 8.996864 0.003136
127 Na 1 9.006368 -0.006368
128 Na 1 8.996541 0.003459
# Total charge 1152.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.005 -0.005
2 Na 1 9.000 9.002 -0.002
3 Na 1 9.000 9.004 -0.004
4 Na 1 9.000 9.004 -0.004
5 Na 1 9.000 9.006 -0.006
6 Na 1 9.000 9.004 -0.004
7 Na 1 9.000 9.006 -0.006
8 Na 1 9.000 9.003 -0.003
9 Na 1 9.000 9.004 -0.004
10 Na 1 9.000 9.004 -0.004
11 Na 1 9.000 9.001 -0.001
12 Na 1 9.000 9.002 -0.002
13 Na 1 9.000 9.003 -0.003
14 Na 1 9.000 9.005 -0.005
15 Na 1 9.000 9.004 -0.004
16 Na 1 9.000 9.004 -0.004
17 Na 1 9.000 9.005 -0.005
18 Na 1 9.000 9.003 -0.003
19 Na 1 9.000 9.004 -0.004
20 Na 1 9.000 9.004 -0.004
21 Na 1 9.000 9.003 -0.003
22 Na 1 9.000 9.005 -0.005
23 Na 1 9.000 9.007 -0.007
24 Na 1 9.000 9.002 -0.002
25 Na 1 9.000 9.005 -0.005
26 Na 1 9.000 9.002 -0.002
27 Na 1 9.000 9.004 -0.004
28 Na 1 9.000 9.004 -0.004
29 Na 1 9.000 9.003 -0.003
30 Na 1 9.000 9.004 -0.004
31 Na 1 9.000 9.005 -0.005
32 Na 1 9.000 9.003 -0.003
33 Na 1 9.000 9.005 -0.005
34 Na 1 9.000 9.006 -0.006
35 Na 1 9.000 9.005 -0.005
36 Na 1 9.000 9.003 -0.003
37 Na 1 9.000 9.005 -0.005
38 Na 1 9.000 9.004 -0.004
39 Na 1 9.000 9.002 -0.002
40 Na 1 9.000 9.004 -0.004
41 Na 1 9.000 9.003 -0.003
42 Na 1 9.000 9.003 -0.003
43 Na 1 9.000 9.001 -0.001
44 Na 1 9.000 9.003 -0.003
45 Na 1 9.000 9.004 -0.004
46 Na 1 9.000 9.004 -0.004
47 Na 1 9.000 9.003 -0.003
48 Na 1 9.000 9.001 -0.001
49 Na 1 9.000 9.006 -0.006
50 Na 1 9.000 9.003 -0.003
51 Na 1 9.000 9.002 -0.002
52 Na 1 9.000 9.004 -0.004
53 Na 1 9.000 9.003 -0.003
54 Na 1 9.000 9.005 -0.005
55 Na 1 9.000 9.004 -0.004
56 Na 1 9.000 9.003 -0.003
57 Na 1 9.000 9.000 -0.000
58 Na 1 9.000 9.005 -0.005
59 Na 1 9.000 9.002 -0.002
60 Na 1 9.000 9.003 -0.003
61 Na 1 9.000 9.003 -0.003
62 Na 1 9.000 9.001 -0.001
63 Na 1 9.000 9.001 -0.001
64 Na 1 9.000 9.004 -0.004
65 Na 1 9.000 9.005 -0.005
66 Na 1 9.000 9.003 -0.003
67 Na 1 9.000 9.004 -0.004
68 Na 1 9.000 9.004 -0.004
69 Na 1 9.000 9.005 -0.005
70 Na 1 9.000 9.004 -0.004
71 Na 1 9.000 9.004 -0.004
72 Na 1 9.000 9.002 -0.002
73 Na 1 9.000 9.002 -0.002
74 Na 1 9.000 9.004 -0.004
75 Na 1 9.000 9.003 -0.003
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.006 -0.006
78 Na 1 9.000 9.003 -0.003
79 Na 1 9.000 9.003 -0.003
80 Na 1 9.000 9.001 -0.001
81 Na 1 9.000 9.007 -0.007
82 Na 1 9.000 9.005 -0.005
83 Na 1 9.000 9.006 -0.006
84 Na 1 9.000 9.002 -0.002
85 Na 1 9.000 9.005 -0.005
86 Na 1 9.000 9.004 -0.004
87 Na 1 9.000 9.005 -0.005
88 Na 1 9.000 9.004 -0.004
89 Na 1 9.000 9.005 -0.005
90 Na 1 9.000 9.003 -0.003
91 Na 1 9.000 9.004 -0.004
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.004 -0.004
94 Na 1 9.000 9.003 -0.003
95 Na 1 9.000 9.003 -0.003
96 Na 1 9.000 9.005 -0.005
97 Na 1 9.000 9.002 -0.002
98 Na 1 9.000 9.004 -0.004
99 Na 1 9.000 9.004 -0.004
100 Na 1 9.000 9.003 -0.003
101 Na 1 9.000 9.006 -0.006
102 Na 1 9.000 9.002 -0.002
103 Na 1 9.000 9.003 -0.003
104 Na 1 9.000 9.004 -0.004
105 Na 1 9.000 9.002 -0.002
106 Na 1 9.000 9.006 -0.006
107 Na 1 9.000 9.002 -0.002
108 Na 1 9.000 9.003 -0.003
109 Na 1 9.000 9.004 -0.004
110 Na 1 9.000 9.004 -0.004
111 Na 1 9.000 9.001 -0.001
112 Na 1 9.000 9.003 -0.003
113 Na 1 9.000 9.005 -0.005
114 Na 1 9.000 9.004 -0.004
115 Na 1 9.000 9.002 -0.002
116 Na 1 9.000 9.004 -0.004
117 Na 1 9.000 9.001 -0.001
118 Na 1 9.000 9.004 -0.004
119 Na 1 9.000 9.003 -0.003
120 Na 1 9.000 9.003 -0.003
121 Na 1 9.000 9.002 -0.002
122 Na 1 9.000 9.003 -0.003
123 Na 1 9.000 9.002 -0.002
124 Na 1 9.000 9.003 -0.003
125 Na 1 9.000 9.003 -0.003
126 Na 1 9.000 9.003 -0.003
127 Na 1 9.000 9.001 -0.001
128 Na 1 9.000 9.004 -0.004
Total Charge -0.456
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9394022661 0.0605977339
Core density on regular grids: 1151.9948763251 -0.0051236749
Total charge density on r-space grids: 0.0554740590
Total charge density g-space grids: 0.0554740590
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.577702265080006
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na 0.00048809 0.00307728 -0.00169075
2 1 Na -0.00045874 -0.00113194 -0.00083250
3 1 Na -0.00015876 0.00178127 0.00398155
4 1 Na -0.00264406 -0.00276104 -0.00255963
5 1 Na -0.00022542 0.00156178 0.00139180
6 1 Na -0.00173852 0.00150700 0.00170364
7 1 Na 0.00342602 0.00093395 -0.00340483
8 1 Na -0.00122734 -0.00452890 0.00098429
9 1 Na -0.00483335 -0.00440944 0.00391806
10 1 Na -0.00232338 -0.00262031 0.00051820
11 1 Na -0.00034902 -0.00075092 0.00172457
12 1 Na -0.00219692 -0.00138426 0.00291721
13 1 Na 0.00374140 0.00018342 -0.00391314
14 1 Na 0.00193150 -0.00315379 -0.00441423
15 1 Na -0.00252896 -0.00058200 0.00301691
16 1 Na -0.00178927 -0.00125532 0.00017493
17 1 Na -0.00261178 -0.00178033 0.00416926
18 1 Na -0.00159649 -0.00028561 -0.00012460
19 1 Na -0.00086065 0.00286875 -0.00245993
20 1 Na 0.00116992 -0.00379857 -0.00048716
21 1 Na -0.00148066 0.00389157 -0.00303287
22 1 Na -0.00502631 0.00333618 -0.00122942
23 1 Na 0.00194669 0.00253955 -0.00006549
24 1 Na -0.00136496 -0.00335607 0.00202470
25 1 Na 0.00492820 -0.00317718 0.00145923
26 1 Na 0.00156189 0.00501650 0.00282692
27 1 Na -0.00066266 -0.00123580 -0.00046018
28 1 Na 0.00027740 0.00279575 0.00280821
29 1 Na 0.00076206 0.00474395 -0.00130065
30 1 Na -0.00401382 0.00317464 -0.00170803
31 1 Na -0.00291375 0.00272679 -0.00411045
32 1 Na 0.00157861 -0.00132509 0.00463694
33 1 Na -0.00267865 0.00401326 0.00388940
34 1 Na 0.00076990 0.00314521 0.00200164
35 1 Na -0.00074394 -0.00234038 0.00174444
36 1 Na -0.00411034 0.00511820 0.00227257
37 1 Na 0.00092181 -0.00332617 -0.00014390
38 1 Na -0.00072272 -0.00148987 -0.00128155
39 1 Na 0.00311988 -0.00203209 0.00358367
40 1 Na -0.00179690 0.00396215 0.00169706
41 1 Na 0.00176484 0.00176432 0.00000779
42 1 Na -0.00008024 0.00455442 0.00020139
43 1 Na 0.00082292 -0.00082771 -0.00030999
44 1 Na 0.00133041 0.00092584 0.00425447
45 1 Na 0.00018078 -0.00086965 0.00436466
46 1 Na -0.00241339 -0.00002800 0.00340556
47 1 Na -0.00168708 0.00110421 0.00256635
48 1 Na -0.00043359 0.00149890 0.00298106
49 1 Na -0.00130398 -0.00265412 -0.00052947
50 1 Na -0.00144028 -0.00017793 0.00046533
51 1 Na -0.00108215 0.00352228 0.00384077
52 1 Na 0.00428362 0.00456376 0.00422807
53 1 Na -0.00107353 -0.00370623 -0.00425308
54 1 Na 0.00277741 0.00243663 0.00120682
55 1 Na -0.00071500 -0.00242645 0.00055986
56 1 Na 0.00284110 0.00333747 -0.00494341
57 1 Na 0.00367549 0.00480599 0.00076629
58 1 Na -0.00111707 -0.00082258 0.00233019
59 1 Na 0.00228989 0.00362011 0.00265488
60 1 Na 0.00054874 -0.00099462 -0.00122337
61 1 Na 0.00027797 -0.00264739 0.00492230
62 1 Na -0.00059518 0.00421805 0.00202275
63 1 Na -0.00280046 0.00116393 -0.00143777
64 1 Na -0.00441926 0.00261187 -0.00316448
65 1 Na 0.00329029 -0.00419104 -0.00254295
66 1 Na 0.00250812 0.00236862 0.00277661
67 1 Na 0.00211741 -0.00253774 0.00335480
68 1 Na 0.00270374 -0.00266147 0.00064367
69 1 Na -0.00032534 0.00154813 0.00171589
70 1 Na -0.00479155 0.00056817 -0.00537990
71 1 Na -0.00254311 -0.00412809 0.00558728
72 1 Na 0.00432639 0.00304363 0.00004615
73 1 Na -0.00170654 0.00003763 -0.00169958
74 1 Na 0.00064124 0.00151930 0.00238933
75 1 Na 0.00249744 0.00042699 -0.00017494
76 1 Na 0.00162279 0.00077708 -0.00075735
77 1 Na 0.00411067 -0.00210740 -0.00162691
78 1 Na 0.00014396 0.00214279 -0.00208291
79 1 Na 0.00029803 -0.00229065 -0.00450437
80 1 Na 0.00169013 -0.00215195 0.00004862
81 1 Na -0.00004349 -0.00318775 -0.00155323
82 1 Na 0.00128552 0.00007364 0.00363902
83 1 Na -0.00432147 0.00086689 0.00370790
84 1 Na 0.00014620 0.00323519 -0.00351805
85 1 Na 0.00426761 -0.00105130 0.00016412
86 1 Na -0.00197810 -0.00076576 -0.00443320
87 1 Na 0.00462551 0.00039589 0.00454988
88 1 Na -0.00351645 0.00144310 -0.00161451
89 1 Na -0.00058127 0.00399078 0.00482991
90 1 Na -0.00284329 -0.00129544 -0.00181497
91 1 Na 0.00159911 0.00316274 0.00500654
92 1 Na -0.00107865 0.00202105 0.00245072
93 1 Na -0.00112899 0.00303209 0.00165852
94 1 Na -0.00226752 -0.00233213 0.00324296
95 1 Na 0.00434682 0.00181953 0.00313192
96 1 Na 0.00062397 0.00120564 -0.00372580
97 1 Na -0.00261676 -0.00033018 -0.00162779
98 1 Na 0.00048317 -0.00281739 0.00293325
99 1 Na 0.00415939 -0.00125499 0.00366993
100 1 Na 0.00285831 0.00302662 0.00208949
101 1 Na -0.00459501 0.00320964 -0.00066241
102 1 Na 0.00489118 0.00187138 -0.00157888
103 1 Na 0.00138208 -0.00466215 -0.00155844
104 1 Na 0.00107712 -0.00129912 0.00327220
105 1 Na 0.00068631 -0.00421488 0.00336087
106 1 Na 0.00009935 -0.00049811 0.00111557
107 1 Na -0.00415407 0.00261520 0.00222897
108 1 Na -0.00084406 -0.00477064 -0.00373873
109 1 Na 0.00510907 0.00323142 -0.00257643
110 1 Na 0.00388611 -0.00064740 0.00409148
111 1 Na 0.00496706 -0.00324408 -0.00024100
112 1 Na 0.00163290 0.00215982 -0.00288385
113 1 Na -0.00117941 0.00176093 -0.00266613
114 1 Na 0.00055961 -0.00414767 -0.00459665
115 1 Na 0.00468499 0.00538528 0.00407321
116 1 Na -0.00290641 0.00438495 -0.00254068
117 1 Na 0.00360463 0.00487301 -0.00116001
118 1 Na -0.00178378 -0.00336122 0.00164907
119 1 Na 0.00407867 -0.00205764 0.00009824
120 1 Na 0.00175014 0.00250398 0.00048178
121 1 Na 0.00019747 -0.00072746 -0.00080769
122 1 Na 0.00434959 0.00326881 -0.00007961
123 1 Na 0.00263135 0.00339586 -0.00219419
124 1 Na -0.00012230 -0.00106645 0.00183626
125 1 Na 0.00282148 0.00139395 0.00114209
126 1 Na 0.00398312 -0.00080561 0.00366345
127 1 Na 0.00403754 -0.00234716 -0.00460006
128 1 Na 0.00011382 -0.00283494 0.00114489
SUM OF ATOMIC FORCES 0.03875977 0.04159715 0.06199620 0.08411998
Centre of mass motion (COM): x = 0.0000077751
y = 0.0000067865
z = 0.0000045927
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 25
TIME [fs] = 12.500000
CONSERVED QUANTITY [hartree] = -0.603736030067E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 248.51 255.31
ENERGY DRIFT PER ATOM [K] = 0.332845680084E+01 0.849610942280E+00
POTENTIAL ENERGY[hartree] = -0.603757770227E+04 -0.603757018971E+04
KINETIC ENERGY [hartree] = 0.200547617153E+00 0.202168583929E+00
TEMPERATURE [K] = 332.430 335.117
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4224
Total number of matrix elements: 342144
Average number of particle pairs: 66
Maximum number of particle pairs: 84
Average number of matrix element: 5346
Maximum number of matrix elements: 6804
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4032
Percentage non-zero blocks: 48.84
Average number of blocks per CPU: 63
Maximum number of blocks per CPU: 76
Average number of matrix elements per CPU: 5113
Maximum number of matrix elements per CPU: 6166
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9394850207 0.0605149793
Core density on regular grids: 1151.9948776305 -0.0051223695
Total charge density on r-space grids: 0.0553926098
Total charge density g-space grids: 0.0553926098
1 Broy./Diag. 0.10E+00 4.7 0.00652685 -6037.5758658841 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9394848903 0.0605151097
Core density on regular grids: 1151.9948776305 -0.0051223695
Total charge density on r-space grids: 0.0553927402
Total charge density g-space grids: 0.0553927402
2 Broy./Diag. 0.10E+00 6.8 0.00005978 -6037.5482712273 2.76E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9394837718 0.0605162282
Core density on regular grids: 1151.9948776305 -0.0051223695
Total charge density on r-space grids: 0.0553938587
Total charge density g-space grids: 0.0553938587
3 Broy./Diag. 0.10E+00 8.1 0.00048533 -6037.5671656910 -1.89E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9394837205 0.0605162795
Core density on regular grids: 1151.9948776305 -0.0051223695
Total charge density on r-space grids: 0.0553939100
Total charge density g-space grids: 0.0553939100
4 Broy./Diag. 0.10E+00 8.2 0.00009138 -6037.5753387444 -8.17E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9394836536 0.0605163464
Core density on regular grids: 1151.9948776305 -0.0051223695
Total charge density on r-space grids: 0.0553939768
Total charge density g-space grids: 0.0553939768
5 Broy./Diag. 0.10E+00 8.7 0.00021814 -6037.5775044520 -2.17E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9394837308 0.0605162692
Core density on regular grids: 1151.9948776305 -0.0051223695
Total charge density on r-space grids: 0.0553938996
Total charge density g-space grids: 0.0553938996
6 Broy./Diag. 0.10E+00 9.6 0.00006669 -6037.5777966747 -2.92E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9394838773 0.0605161227
Core density on regular grids: 1151.9948776305 -0.0051223695
Total charge density on r-space grids: 0.0553937531
Total charge density g-space grids: 0.0553937531
7 Broy./Diag. 0.10E+00 10.5 0.00012355 -6037.5763631642 1.43E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9394838645 0.0605161355
Core density on regular grids: 1151.9948776305 -0.0051223695
Total charge density on r-space grids: 0.0553937660
Total charge density g-space grids: 0.0553937660
8 Broy./Diag. 0.10E+00 11.6 0.00001107 -6037.5767279868 -3.65E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9394837987 0.0605162013
Core density on regular grids: 1151.9948776305 -0.0051223695
Total charge density on r-space grids: 0.0553938317
Total charge density g-space grids: 0.0553938317
9 Broy./Diag. 0.10E+00 12.8 0.00004682 -6037.5777145073 -9.87E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9394837991 0.0605162009
Core density on regular grids: 1151.9948776305 -0.0051223695
Total charge density on r-space grids: 0.0553938313
Total charge density g-space grids: 0.0553938313
10 Broy./Diag. 0.10E+00 14.3 0.00000372 -6037.5780492687 -3.35E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9394838064 0.0605161936
Core density on regular grids: 1151.9948776305 -0.0051223695
Total charge density on r-space grids: 0.0553938241
Total charge density g-space grids: 0.0553938241
11 Broy./Diag. 0.10E+00 14.4 0.00001721 -6037.5779280599 1.21E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9394838098 0.0605161902
Core density on regular grids: 1151.9948776305 -0.0051223695
Total charge density on r-space grids: 0.0553938206
Total charge density g-space grids: 0.0553938206
12 Broy./Diag. 0.10E+00 14.3 0.00000514 -6037.5778176824 1.10E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9394838132 0.0605161868
Core density on regular grids: 1151.9948776305 -0.0051223695
Total charge density on r-space grids: 0.0553938172
Total charge density g-space grids: 0.0553938172
13 Broy./Diag. 0.10E+00 14.3 0.00000581 -6037.5777398775 7.78E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9394838124 0.0605161876
Core density on regular grids: 1151.9948776305 -0.0051223695
Total charge density on r-space grids: 0.0553938180
Total charge density g-space grids: 0.0553938180
14 Broy./Diag. 0.10E+00 14.3 0.00000346 -6037.5777218392 1.80E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9394838115 0.0605161885
Core density on regular grids: 1151.9948776305 -0.0051223695
Total charge density on r-space grids: 0.0553938190
Total charge density g-space grids: 0.0553938190
15 Broy./Diag. 0.10E+00 14.3 0.00000318 -6037.5777290680 -7.23E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9394838111 0.0605161889
Core density on regular grids: 1151.9948776305 -0.0051223695
Total charge density on r-space grids: 0.0553938194
Total charge density g-space grids: 0.0553938194
16 Broy./Diag. 0.10E+00 14.2 0.00000070 -6037.5777313225 -2.25E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9394838099 0.0605161901
Core density on regular grids: 1151.9948776305 -0.0051223695
Total charge density on r-space grids: 0.0553938206
Total charge density g-space grids: 0.0553938206
17 Broy./Diag. 0.10E+00 14.3 0.00000197 -6037.5777452367 -1.39E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9394838100 0.0605161900
Core density on regular grids: 1151.9948776305 -0.0051223695
Total charge density on r-space grids: 0.0553938205
Total charge density g-space grids: 0.0553938205
18 Broy./Diag. 0.10E+00 14.2 0.00000011 -6037.5777445409 6.96E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9394838107 0.0605161893
Core density on regular grids: 1151.9948776305 -0.0051223695
Total charge density on r-space grids: 0.0553938198
Total charge density g-space grids: 0.0553938198
19 Broy./Diag. 0.10E+00 14.2 0.00000063 -6037.5777321083 1.24E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9394838107 0.0605161893
Core density on regular grids: 1151.9948776305 -0.0051223695
Total charge density on r-space grids: 0.0553938198
Total charge density g-space grids: 0.0553938198
20 Broy./Diag. 0.10E+00 14.3 0.00000004 -6037.5777270454 5.06E-06
*** SCF run converged in 20 steps ***
Electronic density on regular grids: -1151.9394838107 0.0605161893
Core density on regular grids: 1151.9948776305 -0.0051223695
Total charge density on r-space grids: 0.0553938198
Total charge density g-space grids: 0.0553938198
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.74060597962762
Hartree energy: 3418.77719656650606
Exchange-correlation energy: -901.44505492023632
Electronic entropic energy: -0.01972978482257
Fermi energy: 0.04219712223386
Total energy: -6037.57772704543186
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.997473 0.002527
2 Na 1 9.001660 -0.001660
3 Na 1 8.997095 0.002905
4 Na 1 9.005046 -0.005046
5 Na 1 8.993088 0.006912
6 Na 1 9.002845 -0.002845
7 Na 1 8.991234 0.008766
8 Na 1 9.004213 -0.004213
9 Na 1 8.998866 0.001134
10 Na 1 9.005022 -0.005022
11 Na 1 8.996317 0.003683
12 Na 1 9.001592 -0.001592
13 Na 1 9.007196 -0.007196
14 Na 1 8.995404 0.004596
15 Na 1 9.003490 -0.003490
16 Na 1 9.002601 -0.002601
17 Na 1 8.975869 0.024131
18 Na 1 9.007169 -0.007169
19 Na 1 8.996342 0.003658
20 Na 1 8.999136 0.000864
21 Na 1 8.992914 0.007086
22 Na 1 9.001214 -0.001214
23 Na 1 8.998778 0.001222
24 Na 1 8.999851 0.000149
25 Na 1 8.999131 0.000869
26 Na 1 9.004700 -0.004700
27 Na 1 8.994884 0.005116
28 Na 1 8.999509 0.000491
29 Na 1 8.997323 0.002677
30 Na 1 8.998954 0.001046
31 Na 1 8.997684 0.002316
32 Na 1 8.998834 0.001166
33 Na 1 8.999660 0.000340
34 Na 1 8.990348 0.009652
35 Na 1 8.997708 0.002292
36 Na 1 8.995756 0.004244
37 Na 1 9.000738 -0.000738
38 Na 1 9.003208 -0.003208
39 Na 1 9.006374 -0.006374
40 Na 1 8.995571 0.004429
41 Na 1 8.995642 0.004358
42 Na 1 9.005307 -0.005307
43 Na 1 9.004230 -0.004230
44 Na 1 9.002163 -0.002163
45 Na 1 8.996276 0.003724
46 Na 1 9.006749 -0.006749
47 Na 1 8.987138 0.012862
48 Na 1 9.008535 -0.008535
49 Na 1 8.997162 0.002838
50 Na 1 8.997340 0.002660
51 Na 1 9.006764 -0.006764
52 Na 1 8.998170 0.001830
53 Na 1 9.002544 -0.002544
54 Na 1 8.997246 0.002754
55 Na 1 8.993458 0.006542
56 Na 1 9.004024 -0.004024
57 Na 1 9.008607 -0.008607
58 Na 1 9.001362 -0.001362
59 Na 1 8.998529 0.001471
60 Na 1 8.998345 0.001655
61 Na 1 9.003089 -0.003089
62 Na 1 8.997953 0.002047
63 Na 1 9.006118 -0.006118
64 Na 1 8.990655 0.009345
65 Na 1 9.004308 -0.004308
66 Na 1 8.999144 0.000856
67 Na 1 9.001208 -0.001208
68 Na 1 9.002001 -0.002001
69 Na 1 8.998369 0.001631
70 Na 1 9.001705 -0.001705
71 Na 1 9.011731 -0.011731
72 Na 1 8.994033 0.005967
73 Na 1 9.009054 -0.009054
74 Na 1 9.008580 -0.008580
75 Na 1 8.999806 0.000194
76 Na 1 9.007173 -0.007173
77 Na 1 8.984132 0.015868
78 Na 1 9.004989 -0.004989
79 Na 1 8.999080 0.000920
80 Na 1 9.005063 -0.005063
81 Na 1 8.986749 0.013251
82 Na 1 8.999345 0.000655
83 Na 1 8.996044 0.003956
84 Na 1 9.000805 -0.000805
85 Na 1 8.996393 0.003607
86 Na 1 8.998838 0.001162
87 Na 1 8.998941 0.001059
88 Na 1 8.999735 0.000265
89 Na 1 8.999349 0.000651
90 Na 1 9.002875 -0.002875
91 Na 1 8.998327 0.001673
92 Na 1 9.003883 -0.003883
93 Na 1 8.999085 0.000915
94 Na 1 9.000894 -0.000894
95 Na 1 9.001782 -0.001782
96 Na 1 8.993242 0.006758
97 Na 1 9.006312 -0.006312
98 Na 1 8.999662 0.000338
99 Na 1 8.993879 0.006121
100 Na 1 9.001062 -0.001062
101 Na 1 8.999014 0.000986
102 Na 1 9.002629 -0.002629
103 Na 1 8.996923 0.003077
104 Na 1 8.997064 0.002936
105 Na 1 8.999673 0.000327
106 Na 1 9.005258 -0.005258
107 Na 1 9.009634 -0.009634
108 Na 1 9.003888 -0.003888
109 Na 1 8.995275 0.004725
110 Na 1 8.998176 0.001824
111 Na 1 9.010250 -0.010250
112 Na 1 8.995480 0.004520
113 Na 1 8.993767 0.006233
114 Na 1 9.003939 -0.003939
115 Na 1 8.991312 0.008688
116 Na 1 9.005412 -0.005412
117 Na 1 9.002409 -0.002409
118 Na 1 9.001597 -0.001597
119 Na 1 9.003012 -0.003012
120 Na 1 9.002090 -0.002090
121 Na 1 9.001227 -0.001227
122 Na 1 9.002583 -0.002583
123 Na 1 9.004082 -0.004082
124 Na 1 9.003602 -0.003602
125 Na 1 9.002197 -0.002197
126 Na 1 8.996724 0.003276
127 Na 1 9.006677 -0.006677
128 Na 1 8.996321 0.003679
# Total charge 1152.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.005 -0.005
2 Na 1 9.000 9.002 -0.002
3 Na 1 9.000 9.004 -0.004
4 Na 1 9.000 9.004 -0.004
5 Na 1 9.000 9.006 -0.006
6 Na 1 9.000 9.004 -0.004
7 Na 1 9.000 9.006 -0.006
8 Na 1 9.000 9.003 -0.003
9 Na 1 9.000 9.004 -0.004
10 Na 1 9.000 9.004 -0.004
11 Na 1 9.000 9.000 -0.000
12 Na 1 9.000 9.002 -0.002
13 Na 1 9.000 9.003 -0.003
14 Na 1 9.000 9.005 -0.005
15 Na 1 9.000 9.004 -0.004
16 Na 1 9.000 9.004 -0.004
17 Na 1 9.000 9.006 -0.006
18 Na 1 9.000 9.003 -0.003
19 Na 1 9.000 9.004 -0.004
20 Na 1 9.000 9.004 -0.004
21 Na 1 9.000 9.003 -0.003
22 Na 1 9.000 9.005 -0.005
23 Na 1 9.000 9.007 -0.007
24 Na 1 9.000 9.002 -0.002
25 Na 1 9.000 9.005 -0.005
26 Na 1 9.000 9.002 -0.002
27 Na 1 9.000 9.004 -0.004
28 Na 1 9.000 9.004 -0.004
29 Na 1 9.000 9.003 -0.003
30 Na 1 9.000 9.004 -0.004
31 Na 1 9.000 9.005 -0.005
32 Na 1 9.000 9.003 -0.003
33 Na 1 9.000 9.005 -0.005
34 Na 1 9.000 9.006 -0.006
35 Na 1 9.000 9.005 -0.005
36 Na 1 9.000 9.003 -0.003
37 Na 1 9.000 9.005 -0.005
38 Na 1 9.000 9.004 -0.004
39 Na 1 9.000 9.002 -0.002
40 Na 1 9.000 9.004 -0.004
41 Na 1 9.000 9.003 -0.003
42 Na 1 9.000 9.003 -0.003
43 Na 1 9.000 9.001 -0.001
44 Na 1 9.000 9.003 -0.003
45 Na 1 9.000 9.004 -0.004
46 Na 1 9.000 9.004 -0.004
47 Na 1 9.000 9.003 -0.003
48 Na 1 9.000 9.001 -0.001
49 Na 1 9.000 9.006 -0.006
50 Na 1 9.000 9.003 -0.003
51 Na 1 9.000 9.002 -0.002
52 Na 1 9.000 9.005 -0.005
53 Na 1 9.000 9.003 -0.003
54 Na 1 9.000 9.005 -0.005
55 Na 1 9.000 9.004 -0.004
56 Na 1 9.000 9.003 -0.003
57 Na 1 9.000 9.000 0.000
58 Na 1 9.000 9.005 -0.005
59 Na 1 9.000 9.002 -0.002
60 Na 1 9.000 9.004 -0.004
61 Na 1 9.000 9.003 -0.003
62 Na 1 9.000 9.001 -0.001
63 Na 1 9.000 9.001 -0.001
64 Na 1 9.000 9.004 -0.004
65 Na 1 9.000 9.005 -0.005
66 Na 1 9.000 9.003 -0.003
67 Na 1 9.000 9.004 -0.004
68 Na 1 9.000 9.004 -0.004
69 Na 1 9.000 9.005 -0.005
70 Na 1 9.000 9.004 -0.004
71 Na 1 9.000 9.004 -0.004
72 Na 1 9.000 9.002 -0.002
73 Na 1 9.000 9.002 -0.002
74 Na 1 9.000 9.004 -0.004
75 Na 1 9.000 9.003 -0.003
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.006 -0.006
78 Na 1 9.000 9.003 -0.003
79 Na 1 9.000 9.003 -0.003
80 Na 1 9.000 9.001 -0.001
81 Na 1 9.000 9.007 -0.007
82 Na 1 9.000 9.005 -0.005
83 Na 1 9.000 9.006 -0.006
84 Na 1 9.000 9.002 -0.002
85 Na 1 9.000 9.005 -0.005
86 Na 1 9.000 9.004 -0.004
87 Na 1 9.000 9.005 -0.005
88 Na 1 9.000 9.004 -0.004
89 Na 1 9.000 9.005 -0.005
90 Na 1 9.000 9.003 -0.003
91 Na 1 9.000 9.004 -0.004
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.004 -0.004
94 Na 1 9.000 9.003 -0.003
95 Na 1 9.000 9.003 -0.003
96 Na 1 9.000 9.005 -0.005
97 Na 1 9.000 9.002 -0.002
98 Na 1 9.000 9.004 -0.004
99 Na 1 9.000 9.004 -0.004
100 Na 1 9.000 9.003 -0.003
101 Na 1 9.000 9.006 -0.006
102 Na 1 9.000 9.002 -0.002
103 Na 1 9.000 9.003 -0.003
104 Na 1 9.000 9.005 -0.005
105 Na 1 9.000 9.002 -0.002
106 Na 1 9.000 9.006 -0.006
107 Na 1 9.000 9.002 -0.002
108 Na 1 9.000 9.003 -0.003
109 Na 1 9.000 9.004 -0.004
110 Na 1 9.000 9.004 -0.004
111 Na 1 9.000 9.001 -0.001
112 Na 1 9.000 9.003 -0.003
113 Na 1 9.000 9.005 -0.005
114 Na 1 9.000 9.004 -0.004
115 Na 1 9.000 9.002 -0.002
116 Na 1 9.000 9.004 -0.004
117 Na 1 9.000 9.001 -0.001
118 Na 1 9.000 9.004 -0.004
119 Na 1 9.000 9.003 -0.003
120 Na 1 9.000 9.003 -0.003
121 Na 1 9.000 9.002 -0.002
122 Na 1 9.000 9.003 -0.003
123 Na 1 9.000 9.002 -0.002
124 Na 1 9.000 9.003 -0.003
125 Na 1 9.000 9.003 -0.003
126 Na 1 9.000 9.003 -0.003
127 Na 1 9.000 9.001 -0.001
128 Na 1 9.000 9.004 -0.004
Total Charge -0.457
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9394838104 0.0605161896
Core density on regular grids: 1151.9948776305 -0.0051223695
Total charge density on r-space grids: 0.0553938200
Total charge density g-space grids: 0.0553938200
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.577731828202559
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na -0.00011346 0.00339081 -0.00151295
2 1 Na -0.00069864 -0.00092769 -0.00062121
3 1 Na 0.00008152 0.00209441 0.00438162
4 1 Na -0.00338011 -0.00230140 -0.00289479
5 1 Na -0.00087953 0.00187007 0.00120835
6 1 Na -0.00200843 0.00177465 0.00122415
7 1 Na 0.00331037 0.00121006 -0.00375488
8 1 Na -0.00062309 -0.00408208 0.00123265
9 1 Na -0.00434157 -0.00491485 0.00436794
10 1 Na -0.00218571 -0.00338723 0.00081877
11 1 Na -0.00013006 -0.00136430 0.00200209
12 1 Na -0.00244672 -0.00117023 0.00246993
13 1 Na 0.00355795 -0.00006542 -0.00343726
14 1 Na 0.00225182 -0.00303073 -0.00481861
15 1 Na -0.00237264 -0.00123536 0.00289236
16 1 Na -0.00248058 -0.00155818 -0.00003200
17 1 Na -0.00241042 -0.00121508 0.00367589
18 1 Na -0.00141470 -0.00050945 -0.00035299
19 1 Na -0.00111598 0.00272193 -0.00228824
20 1 Na 0.00147862 -0.00419478 -0.00075614
21 1 Na -0.00180736 0.00385553 -0.00388946
22 1 Na -0.00457868 0.00317090 -0.00098280
23 1 Na 0.00142028 0.00237755 0.00018682
24 1 Na -0.00039169 -0.00321359 0.00185948
25 1 Na -0.00473404 -0.00348622 0.00173695
26 1 Na 0.00095338 0.00452860 0.00227747
27 1 Na -0.00090146 -0.00071086 -0.00068816
28 1 Na 0.00004077 0.00265182 0.00265248
29 1 Na 0.00143371 0.00468279 -0.00156420
30 1 Na -0.00356916 0.00301853 -0.00148559
31 1 Na -0.00277934 0.00225948 -0.00444375
32 1 Na 0.00184106 -0.00155122 0.00424214
33 1 Na -0.00347633 0.00354517 0.00341220
34 1 Na 0.00055606 0.00351381 0.00232670
35 1 Na -0.00142535 -0.00269281 0.00207195
36 1 Na -0.00362387 -0.00445301 0.00208839
37 1 Na 0.00158943 -0.00367515 0.00011138
38 1 Na -0.00050030 -0.00112626 -0.00155814
39 1 Na 0.00295643 -0.00183683 0.00344857
40 1 Na -0.00124356 0.00382043 0.00150609
41 1 Na 0.00158424 0.00157967 0.00060596
42 1 Na 0.00018235 0.00500542 0.00047331
43 1 Na 0.00107754 -0.00061399 -0.00008658
44 1 Na 0.00112998 0.00119812 0.00415634
45 1 Na 0.00081915 -0.00026344 0.00427900
46 1 Na -0.00225428 0.00023209 0.00376976
47 1 Na -0.00200108 0.00091378 0.00330685
48 1 Na -0.00067259 0.00094574 0.00285268
49 1 Na -0.00075136 -0.00248337 -0.00029902
50 1 Na -0.00169520 0.00006406 0.00025092
51 1 Na -0.00134215 0.00338227 0.00370912
52 1 Na 0.00376779 0.00499045 0.00371034
53 1 Na -0.00138379 0.00584525 0.00570469
54 1 Na 0.00262449 0.00227158 0.00100738
55 1 Na -0.00014147 -0.00226800 0.00119567
56 1 Na 0.00317637 0.00372970 -0.00487984
57 1 Na 0.00321039 0.00466801 0.00102746
58 1 Na -0.00068368 -0.00058982 0.00188474
59 1 Na 0.00210501 0.00345806 0.00215037
60 1 Na 0.00033664 -0.00078504 -0.00101617
61 1 Na 0.00053058 -0.00290690 0.00453313
62 1 Na -0.00086458 0.00463868 0.00187772
63 1 Na -0.00263204 0.00096964 -0.00122386
64 1 Na 0.00526214 0.00296004 -0.00351547
65 1 Na 0.00370828 -0.00462987 -0.00207323
66 1 Na 0.00235700 0.00264461 0.00231039
67 1 Na 0.00241695 -0.00283130 0.00292666
68 1 Na 0.00227000 -0.00293184 0.00003086
69 1 Na -0.00054946 0.00136095 0.00154783
70 1 Na 0.00493596 0.00031490 -0.00449765
71 1 Na -0.00282942 -0.00446215 0.00469106
72 1 Na 0.00426117 0.00338328 0.00032938
73 1 Na -0.00200152 0.00065348 -0.00200553
74 1 Na 0.00090678 0.00100407 0.00267994
75 1 Na 0.00282992 0.00069794 0.00007163
76 1 Na 0.00194181 0.00042048 -0.00053719
77 1 Na 0.00452188 -0.00158332 -0.00233904
78 1 Na 0.00038417 0.00196816 -0.00156930
79 1 Na 0.00006771 -0.00208278 -0.00405692
80 1 Na 0.00154644 -0.00290094 0.00032842
81 1 Na 0.00023620 -0.00359043 -0.00228593
82 1 Na 0.00204463 -0.00017967 0.00411523
83 1 Na -0.00420101 0.00155102 0.00356958
84 1 Na 0.00040320 0.00282896 -0.00381593
85 1 Na 0.00469357 -0.00082811 0.00043979
86 1 Na -0.00178186 -0.00103357 -0.00482850
87 1 Na 0.00450895 -0.00025356 0.00443144
88 1 Na -0.00388085 0.00175483 -0.00190050
89 1 Na -0.00125971 0.00350256 -0.00482988
90 1 Na -0.00268749 -0.00152971 -0.00162682
91 1 Na 0.00189275 0.00299898 -0.00444604
92 1 Na -0.00133214 0.00185933 0.00229657
93 1 Na -0.00091327 0.00293658 0.00234874
94 1 Na -0.00208813 -0.00264951 0.00362854
95 1 Na -0.00490615 0.00163435 0.00264778
96 1 Na 0.00041000 0.00100764 -0.00358914
97 1 Na -0.00289274 -0.00058492 -0.00110694
98 1 Na 0.00026670 -0.00315959 0.00329510
99 1 Na 0.00405135 -0.00152364 0.00353339
100 1 Na 0.00274568 0.00336599 0.00192890
101 1 Na -0.00414951 0.00350018 -0.00040799
102 1 Na 0.00450561 0.00212538 -0.00134919
103 1 Na 0.00117160 -0.00420930 -0.00131720
104 1 Na 0.00087804 -0.00107779 0.00314710
105 1 Na -0.00036351 -0.00459988 0.00325403
106 1 Na 0.00072167 -0.00071801 0.00059872
107 1 Na -0.00462344 0.00344405 0.00174747
108 1 Na -0.00018275 0.00455672 -0.00357546
109 1 Na 0.00503168 0.00308140 -0.00287754
110 1 Na 0.00339279 -0.00039634 0.00359548
111 1 Na 0.00449844 -0.00271607 0.00002683
112 1 Na 0.00111510 0.00166466 -0.00313062
113 1 Na -0.00017784 0.00204968 -0.00251024
114 1 Na 0.00034388 -0.00405299 -0.00498816
115 1 Na -0.00513368 0.00488990 0.00511252
116 1 Na -0.00320334 0.00428459 -0.00202068
117 1 Na 0.00350613 0.00528067 -0.00093753
118 1 Na -0.00207430 -0.00370667 0.00147816
119 1 Na 0.00400769 -0.00234209 0.00075674
120 1 Na 0.00125009 0.00279771 0.00027718
121 1 Na -0.00001967 -0.00050408 -0.00105525
122 1 Na 0.00429584 0.00362479 -0.00034135
123 1 Na 0.00249362 0.00374105 -0.00202464
124 1 Na -0.00035742 -0.00173113 0.00216751
125 1 Na 0.00315559 0.00121964 0.00143122
126 1 Na 0.00349827 -0.00054177 0.00315799
127 1 Na 0.00437779 -0.00180427 -0.00409153
128 1 Na -0.00009483 -0.00267273 0.00095153
SUM OF ATOMIC FORCES 0.02716393 0.04904633 0.05130552 0.07599788
Centre of mass motion (COM): x = 0.0000079788
y = 0.0000070277
z = 0.0000048556
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 26
TIME [fs] = 13.000000
CONSERVED QUANTITY [hartree] = -0.603736027605E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 248.86 255.06
ENERGY DRIFT PER ATOM [K] = 0.338919020975E+01 0.947287067952E+00
POTENTIAL ENERGY[hartree] = -0.603757773183E+04 -0.603757047979E+04
KINETIC ENERGY [hartree] = 0.204608905732E+00 0.202262442460E+00
TEMPERATURE [K] = 339.162 335.272
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4224
Total number of matrix elements: 342144
Average number of particle pairs: 66
Maximum number of particle pairs: 84
Average number of matrix element: 5346
Maximum number of matrix elements: 6804
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4032
Percentage non-zero blocks: 48.84
Average number of blocks per CPU: 63
Maximum number of blocks per CPU: 76
Average number of matrix elements per CPU: 5113
Maximum number of matrix elements per CPU: 6166
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9395606148 0.0604393852
Core density on regular grids: 1151.9948807470 -0.0051192530
Total charge density on r-space grids: 0.0553201322
Total charge density g-space grids: 0.0553201322
1 Broy./Diag. 0.10E+00 4.7 0.01982529 -6037.5756113110 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9395605296 0.0604394704
Core density on regular grids: 1151.9948807470 -0.0051192530
Total charge density on r-space grids: 0.0553202174
Total charge density g-space grids: 0.0553202174
2 Broy./Diag. 0.10E+00 6.9 0.00006560 -6037.5591319103 1.65E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9395598425 0.0604401575
Core density on regular grids: 1151.9948807470 -0.0051192530
Total charge density on r-space grids: 0.0553209045
Total charge density g-space grids: 0.0553209045
3 Broy./Diag. 0.10E+00 7.7 0.00051806 -6037.5700661484 -1.09E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9395597863 0.0604402137
Core density on regular grids: 1151.9948807470 -0.0051192530
Total charge density on r-space grids: 0.0553209607
Total charge density g-space grids: 0.0553209607
4 Broy./Diag. 0.10E+00 8.2 0.00009251 -6037.5752224427 -5.16E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9395597089 0.0604402911
Core density on regular grids: 1151.9948807470 -0.0051192530
Total charge density on r-space grids: 0.0553210381
Total charge density g-space grids: 0.0553210381
5 Broy./Diag. 0.10E+00 8.8 0.00019004 -6037.5772954302 -2.07E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9395597554 0.0604402446
Core density on regular grids: 1151.9948807470 -0.0051192530
Total charge density on r-space grids: 0.0553209916
Total charge density g-space grids: 0.0553209916
6 Broy./Diag. 0.10E+00 9.6 0.00008342 -6037.5778126066 -5.17E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9395598695 0.0604401305
Core density on regular grids: 1151.9948807470 -0.0051192530
Total charge density on r-space grids: 0.0553208775
Total charge density g-space grids: 0.0553208775
7 Broy./Diag. 0.10E+00 10.5 0.00020376 -6037.5768867432 9.26E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9395598618 0.0604401382
Core density on regular grids: 1151.9948807470 -0.0051192530
Total charge density on r-space grids: 0.0553208852
Total charge density g-space grids: 0.0553208852
8 Broy./Diag. 0.10E+00 11.5 0.00001209 -6037.5772015248 -3.15E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9395598173 0.0604401827
Core density on regular grids: 1151.9948807470 -0.0051192530
Total charge density on r-space grids: 0.0553209297
Total charge density g-space grids: 0.0553209297
9 Broy./Diag. 0.10E+00 12.8 0.00005666 -6037.5778201127 -6.19E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9395598173 0.0604401827
Core density on regular grids: 1151.9948807470 -0.0051192530
Total charge density on r-space grids: 0.0553209297
Total charge density g-space grids: 0.0553209297
10 Broy./Diag. 0.10E+00 14.2 0.00000482 -6037.5780404002 -2.20E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9395598206 0.0604401794
Core density on regular grids: 1151.9948807470 -0.0051192530
Total charge density on r-space grids: 0.0553209264
Total charge density g-space grids: 0.0553209264
11 Broy./Diag. 0.10E+00 14.2 0.00001718 -6037.5779849986 5.54E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9395598238 0.0604401762
Core density on regular grids: 1151.9948807470 -0.0051192530
Total charge density on r-space grids: 0.0553209232
Total charge density g-space grids: 0.0553209232
12 Broy./Diag. 0.10E+00 14.2 0.00000885 -6037.5779067969 7.82E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9395598264 0.0604401736
Core density on regular grids: 1151.9948807470 -0.0051192530
Total charge density on r-space grids: 0.0553209206
Total charge density g-space grids: 0.0553209206
13 Broy./Diag. 0.10E+00 14.2 0.00000787 -6037.5778449412 6.19E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9395598259 0.0604401741
Core density on regular grids: 1151.9948807470 -0.0051192530
Total charge density on r-space grids: 0.0553209211
Total charge density g-space grids: 0.0553209211
14 Broy./Diag. 0.10E+00 14.2 0.00000367 -6037.5778296937 1.52E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9395598251 0.0604401749
Core density on regular grids: 1151.9948807470 -0.0051192530
Total charge density on r-space grids: 0.0553209219
Total charge density g-space grids: 0.0553209219
15 Broy./Diag. 0.10E+00 14.2 0.00000376 -6037.5778337623 -4.07E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9395598248 0.0604401752
Core density on regular grids: 1151.9948807470 -0.0051192530
Total charge density on r-space grids: 0.0553209222
Total charge density g-space grids: 0.0553209222
16 Broy./Diag. 0.10E+00 14.3 0.00000095 -6037.5778336309 1.31E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9395598241 0.0604401759
Core density on regular grids: 1151.9948807470 -0.0051192530
Total charge density on r-space grids: 0.0553209229
Total charge density g-space grids: 0.0553209229
17 Broy./Diag. 0.10E+00 14.2 0.00000297 -6037.5778418472 -8.22E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9395598241 0.0604401759
Core density on regular grids: 1151.9948807470 -0.0051192530
Total charge density on r-space grids: 0.0553209229
Total charge density g-space grids: 0.0553209229
18 Broy./Diag. 0.10E+00 14.2 0.00000014 -6037.5778408655 9.82E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9395598245 0.0604401755
Core density on regular grids: 1151.9948807470 -0.0051192530
Total charge density on r-space grids: 0.0553209225
Total charge density g-space grids: 0.0553209225
19 Broy./Diag. 0.10E+00 14.2 0.00000070 -6037.5778337754 7.09E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9395598245 0.0604401755
Core density on regular grids: 1151.9948807470 -0.0051192530
Total charge density on r-space grids: 0.0553209225
Total charge density g-space grids: 0.0553209225
20 Broy./Diag. 0.10E+00 14.2 0.00000011 -6037.5778305957 3.18E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9395598245 0.0604401755
Core density on regular grids: 1151.9948807470 -0.0051192530
Total charge density on r-space grids: 0.0553209225
Total charge density g-space grids: 0.0553209225
21 Broy./Diag. 0.10E+00 14.2 0.00000023 -6037.5778309368 -3.41E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9395598244 0.0604401756
Core density on regular grids: 1151.9948807470 -0.0051192530
Total charge density on r-space grids: 0.0553209226
Total charge density g-space grids: 0.0553209226
22 Broy./Diag. 0.10E+00 14.2 0.00000014 -6037.5778322066 -1.27E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9395598244 0.0604401756
Core density on regular grids: 1151.9948807470 -0.0051192530
Total charge density on r-space grids: 0.0553209226
Total charge density g-space grids: 0.0553209226
23 Broy./Diag. 0.10E+00 14.2 0.00000009 -6037.5778334620 -1.26E-06
*** SCF run converged in 23 steps ***
Electronic density on regular grids: -1151.9395598244 0.0604401756
Core density on regular grids: 1151.9948807470 -0.0051192530
Total charge density on r-space grids: 0.0553209226
Total charge density g-space grids: 0.0553209226
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.74301142660988
Hartree energy: 3418.77549630841440
Exchange-correlation energy: -901.44592365091944
Electronic entropic energy: -0.01967266078936
Fermi energy: 0.04218785274806
Total energy: -6037.57783346196993
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.997313 0.002687
2 Na 1 9.001659 -0.001659
3 Na 1 8.996935 0.003065
4 Na 1 9.005220 -0.005220
5 Na 1 8.993161 0.006839
6 Na 1 9.002973 -0.002973
7 Na 1 8.991217 0.008783
8 Na 1 9.004296 -0.004296
9 Na 1 8.998959 0.001041
10 Na 1 9.005180 -0.005180
11 Na 1 8.996524 0.003476
12 Na 1 9.001582 -0.001582
13 Na 1 9.006985 -0.006985
14 Na 1 8.994724 0.005276
15 Na 1 9.003220 -0.003220
16 Na 1 9.002742 -0.002742
17 Na 1 8.975222 0.024778
18 Na 1 9.007548 -0.007548
19 Na 1 8.996146 0.003854
20 Na 1 8.998944 0.001056
21 Na 1 8.993295 0.006705
22 Na 1 9.001023 -0.001023
23 Na 1 8.998950 0.001050
24 Na 1 9.000159 -0.000159
25 Na 1 8.999226 0.000774
26 Na 1 9.004886 -0.004886
27 Na 1 8.994768 0.005232
28 Na 1 8.999302 0.000698
29 Na 1 8.996991 0.003009
30 Na 1 8.999142 0.000858
31 Na 1 8.997422 0.002578
32 Na 1 8.998728 0.001272
33 Na 1 9.000945 -0.000945
34 Na 1 8.989866 0.010134
35 Na 1 8.998967 0.001033
36 Na 1 8.995400 0.004600
37 Na 1 9.000732 -0.000732
38 Na 1 9.003376 -0.003376
39 Na 1 9.006468 -0.006468
40 Na 1 8.995337 0.004663
41 Na 1 8.995244 0.004756
42 Na 1 9.005691 -0.005691
43 Na 1 9.004288 -0.004288
44 Na 1 9.002076 -0.002076
45 Na 1 8.996513 0.003487
46 Na 1 9.006837 -0.006837
47 Na 1 8.987115 0.012885
48 Na 1 9.008617 -0.008617
49 Na 1 8.996957 0.003043
50 Na 1 8.994415 0.005585
51 Na 1 9.007029 -0.007029
52 Na 1 8.998002 0.001998
53 Na 1 9.002660 -0.002660
54 Na 1 8.997220 0.002780
55 Na 1 8.993401 0.006599
56 Na 1 9.004004 -0.004004
57 Na 1 9.009763 -0.009763
58 Na 1 8.989296 0.010704
59 Na 1 8.999418 0.000582
60 Na 1 9.000313 -0.000313
61 Na 1 9.003006 -0.003006
62 Na 1 8.997661 0.002339
63 Na 1 9.005965 -0.005965
64 Na 1 8.992204 0.007796
65 Na 1 9.005520 -0.005520
66 Na 1 8.999298 0.000702
67 Na 1 9.002150 -0.002150
68 Na 1 9.002097 -0.002097
69 Na 1 8.997994 0.002006
70 Na 1 9.001905 -0.001905
71 Na 1 9.012108 -0.012108
72 Na 1 8.993478 0.006522
73 Na 1 9.009565 -0.009565
74 Na 1 9.008764 -0.008764
75 Na 1 8.999894 0.000106
76 Na 1 9.007367 -0.007367
77 Na 1 8.983753 0.016247
78 Na 1 9.005419 -0.005419
79 Na 1 8.999006 0.000994
80 Na 1 9.005044 -0.005044
81 Na 1 8.987674 0.012326
82 Na 1 8.986691 0.013309
83 Na 1 8.996879 0.003121
84 Na 1 9.002621 -0.002621
85 Na 1 8.995907 0.004093
86 Na 1 8.998609 0.001391
87 Na 1 8.998738 0.001262
88 Na 1 9.001599 -0.001599
89 Na 1 9.004867 -0.004867
90 Na 1 9.000088 -0.000088
91 Na 1 9.004836 -0.004836
92 Na 1 9.003859 -0.003859
93 Na 1 8.999335 0.000665
94 Na 1 9.001027 -0.001027
95 Na 1 9.002025 -0.002025
96 Na 1 8.992863 0.007137
97 Na 1 9.006688 -0.006688
98 Na 1 8.999560 0.000440
99 Na 1 8.993672 0.006328
100 Na 1 9.000949 -0.000949
101 Na 1 8.998801 0.001199
102 Na 1 9.002498 -0.002498
103 Na 1 8.996580 0.003420
104 Na 1 8.996834 0.003166
105 Na 1 9.000036 -0.000036
106 Na 1 9.004944 -0.004944
107 Na 1 9.009883 -0.009883
108 Na 1 9.003820 -0.003820
109 Na 1 8.995300 0.004700
110 Na 1 8.998114 0.001886
111 Na 1 9.010780 -0.010780
112 Na 1 8.995379 0.004621
113 Na 1 8.995079 0.004921
114 Na 1 9.003926 -0.003926
115 Na 1 8.992821 0.007179
116 Na 1 9.005565 -0.005565
117 Na 1 9.002281 -0.002281
118 Na 1 9.001821 -0.001821
119 Na 1 9.003076 -0.003076
120 Na 1 9.002032 -0.002032
121 Na 1 9.002278 -0.002278
122 Na 1 9.002932 -0.002932
123 Na 1 9.004960 -0.004960
124 Na 1 9.003706 -0.003706
125 Na 1 9.001996 -0.001996
126 Na 1 8.996648 0.003352
127 Na 1 9.006814 -0.006814
128 Na 1 8.996016 0.003984
# Total charge 1152.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.005 -0.005
2 Na 1 9.000 9.002 -0.002
3 Na 1 9.000 9.004 -0.004
4 Na 1 9.000 9.004 -0.004
5 Na 1 9.000 9.006 -0.006
6 Na 1 9.000 9.004 -0.004
7 Na 1 9.000 9.006 -0.006
8 Na 1 9.000 9.003 -0.003
9 Na 1 9.000 9.004 -0.004
10 Na 1 9.000 9.004 -0.004
11 Na 1 9.000 9.000 -0.000
12 Na 1 9.000 9.002 -0.002
13 Na 1 9.000 9.003 -0.003
14 Na 1 9.000 9.006 -0.006
15 Na 1 9.000 9.003 -0.003
16 Na 1 9.000 9.004 -0.004
17 Na 1 9.000 9.006 -0.006
18 Na 1 9.000 9.003 -0.003
19 Na 1 9.000 9.004 -0.004
20 Na 1 9.000 9.004 -0.004
21 Na 1 9.000 9.003 -0.003
22 Na 1 9.000 9.005 -0.005
23 Na 1 9.000 9.007 -0.007
24 Na 1 9.000 9.002 -0.002
25 Na 1 9.000 9.005 -0.005
26 Na 1 9.000 9.003 -0.003
27 Na 1 9.000 9.004 -0.004
28 Na 1 9.000 9.004 -0.004
29 Na 1 9.000 9.003 -0.003
30 Na 1 9.000 9.005 -0.005
31 Na 1 9.000 9.005 -0.005
32 Na 1 9.000 9.003 -0.003
33 Na 1 9.000 9.005 -0.005
34 Na 1 9.000 9.006 -0.006
35 Na 1 9.000 9.005 -0.005
36 Na 1 9.000 9.003 -0.003
37 Na 1 9.000 9.005 -0.005
38 Na 1 9.000 9.004 -0.004
39 Na 1 9.000 9.002 -0.002
40 Na 1 9.000 9.004 -0.004
41 Na 1 9.000 9.002 -0.002
42 Na 1 9.000 9.003 -0.003
43 Na 1 9.000 9.001 -0.001
44 Na 1 9.000 9.003 -0.003
45 Na 1 9.000 9.004 -0.004
46 Na 1 9.000 9.004 -0.004
47 Na 1 9.000 9.003 -0.003
48 Na 1 9.000 9.001 -0.001
49 Na 1 9.000 9.006 -0.006
50 Na 1 9.000 9.003 -0.003
51 Na 1 9.000 9.002 -0.002
52 Na 1 9.000 9.005 -0.005
53 Na 1 9.000 9.003 -0.003
54 Na 1 9.000 9.004 -0.004
55 Na 1 9.000 9.004 -0.004
56 Na 1 9.000 9.003 -0.003
57 Na 1 9.000 9.000 0.000
58 Na 1 9.000 9.005 -0.005
59 Na 1 9.000 9.002 -0.002
60 Na 1 9.000 9.003 -0.003
61 Na 1 9.000 9.003 -0.003
62 Na 1 9.000 9.001 -0.001
63 Na 1 9.000 9.001 -0.001
64 Na 1 9.000 9.004 -0.004
65 Na 1 9.000 9.005 -0.005
66 Na 1 9.000 9.002 -0.002
67 Na 1 9.000 9.004 -0.004
68 Na 1 9.000 9.004 -0.004
69 Na 1 9.000 9.005 -0.005
70 Na 1 9.000 9.004 -0.004
71 Na 1 9.000 9.004 -0.004
72 Na 1 9.000 9.002 -0.002
73 Na 1 9.000 9.002 -0.002
74 Na 1 9.000 9.004 -0.004
75 Na 1 9.000 9.003 -0.003
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.006 -0.006
78 Na 1 9.000 9.003 -0.003
79 Na 1 9.000 9.003 -0.003
80 Na 1 9.000 9.001 -0.001
81 Na 1 9.000 9.007 -0.007
82 Na 1 9.000 9.005 -0.005
83 Na 1 9.000 9.006 -0.006
84 Na 1 9.000 9.002 -0.002
85 Na 1 9.000 9.005 -0.005
86 Na 1 9.000 9.004 -0.004
87 Na 1 9.000 9.005 -0.005
88 Na 1 9.000 9.004 -0.004
89 Na 1 9.000 9.005 -0.005
90 Na 1 9.000 9.003 -0.003
91 Na 1 9.000 9.004 -0.004
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.004 -0.004
94 Na 1 9.000 9.003 -0.003
95 Na 1 9.000 9.003 -0.003
96 Na 1 9.000 9.005 -0.005
97 Na 1 9.000 9.002 -0.002
98 Na 1 9.000 9.004 -0.004
99 Na 1 9.000 9.004 -0.004
100 Na 1 9.000 9.003 -0.003
101 Na 1 9.000 9.006 -0.006
102 Na 1 9.000 9.003 -0.003
103 Na 1 9.000 9.003 -0.003
104 Na 1 9.000 9.005 -0.005
105 Na 1 9.000 9.002 -0.002
106 Na 1 9.000 9.006 -0.006
107 Na 1 9.000 9.002 -0.002
108 Na 1 9.000 9.003 -0.003
109 Na 1 9.000 9.004 -0.004
110 Na 1 9.000 9.004 -0.004
111 Na 1 9.000 9.001 -0.001
112 Na 1 9.000 9.003 -0.003
113 Na 1 9.000 9.006 -0.006
114 Na 1 9.000 9.005 -0.005
115 Na 1 9.000 9.002 -0.002
116 Na 1 9.000 9.004 -0.004
117 Na 1 9.000 9.001 -0.001
118 Na 1 9.000 9.004 -0.004
119 Na 1 9.000 9.003 -0.003
120 Na 1 9.000 9.003 -0.003
121 Na 1 9.000 9.002 -0.002
122 Na 1 9.000 9.003 -0.003
123 Na 1 9.000 9.002 -0.002
124 Na 1 9.000 9.003 -0.003
125 Na 1 9.000 9.003 -0.003
126 Na 1 9.000 9.003 -0.003
127 Na 1 9.000 9.001 -0.001
128 Na 1 9.000 9.004 -0.004
Total Charge -0.457
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9395598244 0.0604401756
Core density on regular grids: 1151.9948807470 -0.0051192530
Total charge density on r-space grids: 0.0553209226
Total charge density g-space grids: 0.0553209226
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.577833353217102
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na -0.00073630 0.00373785 -0.00132857
2 1 Na -0.00092100 -0.00074203 -0.00040532
3 1 Na 0.00032289 0.00242047 0.00480837
4 1 Na -0.00417347 -0.00181285 -0.00326398
5 1 Na -0.00152894 0.00219352 0.00101472
6 1 Na -0.00226865 0.00203775 0.00073459
7 1 Na 0.00319603 0.00149678 -0.00412455
8 1 Na -0.00002492 -0.00366675 0.00148205
9 1 Na -0.00379073 0.00538038 0.00477046
10 1 Na -0.00205074 0.00547351 0.00112994
11 1 Na 0.00009379 -0.00197473 0.00227566
12 1 Na -0.00269393 -0.00095876 0.00201261
13 1 Na 0.00338023 -0.00030885 -0.00298241
14 1 Na 0.00258822 -0.00289859 -0.00524410
15 1 Na -0.00222261 -0.00187416 0.00277405
16 1 Na -0.00319861 -0.00187274 -0.00024661
17 1 Na -0.00220342 -0.00065316 0.00321251
18 1 Na -0.00123420 -0.00072480 -0.00057940
19 1 Na -0.00136205 0.00256592 -0.00211524
20 1 Na 0.00179527 -0.00461962 -0.00103108
21 1 Na -0.00206617 0.00365328 0.00530528
22 1 Na -0.00415166 0.00300533 -0.00074226
23 1 Na 0.00088107 0.00222282 0.00043303
24 1 Na 0.00055219 -0.00309805 0.00169930
25 1 Na -0.00434424 -0.00378089 0.00200244
26 1 Na 0.00039054 0.00409532 0.00174745
27 1 Na -0.00114295 -0.00017507 -0.00091335
28 1 Na -0.00017147 0.00249877 0.00247995
29 1 Na 0.00210084 0.00462966 -0.00182575
30 1 Na -0.00313229 0.00287804 -0.00127066
31 1 Na -0.00263682 0.00177288 0.00496219
32 1 Na 0.00211629 -0.00177859 0.00387104
33 1 Na -0.00425810 0.00311427 0.00307780
34 1 Na 0.00032765 0.00386228 0.00265840
35 1 Na -0.00207947 -0.00309793 0.00234544
36 1 Na -0.00310016 -0.00396794 0.00186732
37 1 Na 0.00225841 -0.00404392 0.00037800
38 1 Na -0.00027604 -0.00177480 -0.00184845
39 1 Na 0.00278811 -0.00163634 0.00329932
40 1 Na -0.00067425 0.00366488 0.00132875
41 1 Na 0.00139435 0.00139669 0.00119721
42 1 Na 0.00043001 -0.00409390 0.00071100
43 1 Na 0.00132904 -0.00038932 0.00014459
44 1 Na 0.00092274 0.00146210 0.00405970
45 1 Na 0.00145137 0.00032889 0.00421056
46 1 Na -0.00209161 0.00049921 0.00415259
47 1 Na -0.00232687 0.00071156 0.00408579
48 1 Na -0.00091024 0.00038699 0.00273035
49 1 Na -0.00018901 -0.00230110 -0.00007667
50 1 Na -0.00193695 0.00034276 0.00003464
51 1 Na -0.00158604 0.00324664 0.00358225
52 1 Na 0.00331792 0.00536925 0.00330016
53 1 Na -0.00161439 0.00486566 0.00514248
54 1 Na 0.00247653 0.00211430 0.00080678
55 1 Na 0.00043239 -0.00212496 0.00182092
56 1 Na 0.00353628 0.00416050 -0.00482576
57 1 Na 0.00277695 0.00454113 0.00129632
58 1 Na -0.00168954 0.00007366 0.00143117
59 1 Na 0.00193928 0.00330551 0.00163799
60 1 Na 0.00011832 -0.00055307 -0.00081449
61 1 Na 0.00077680 -0.00315296 0.00415510
62 1 Na -0.00111884 -0.00452966 0.00170753
63 1 Na -0.00246914 0.00078489 -0.00101405
64 1 Na 0.00486587 0.00325833 -0.00378353
65 1 Na 0.00415025 -0.00510926 -0.00157886
66 1 Na 0.00220356 0.00291927 0.00183838
67 1 Na 0.00272580 -0.00314905 0.00248484
68 1 Na 0.00184636 -0.00320749 -0.00057250
69 1 Na -0.00078563 0.00117557 0.00137739
70 1 Na 0.00440344 0.00005748 -0.00357784
71 1 Na -0.00319445 -0.00482283 0.00387017
72 1 Na 0.00419964 0.00373430 0.00061134
73 1 Na -0.00230055 0.00029319 -0.00231852
74 1 Na 0.00118933 0.00050144 0.00298393
75 1 Na 0.00317632 0.00097084 0.00033170
76 1 Na 0.00227212 0.00109757 -0.00032083
77 1 Na 0.00497937 -0.00103693 -0.00306247
78 1 Na 0.00063438 0.00179529 -0.00104779
79 1 Na -0.00015552 -0.00188072 -0.00363038
80 1 Na 0.00136567 0.00582720 0.00062935
81 1 Na 0.00052414 -0.00401693 -0.00304968
82 1 Na 0.00320126 -0.00087863 -0.00534116
83 1 Na -0.00408172 0.00223358 0.00342720
84 1 Na 0.00067336 0.00240978 -0.00413793
85 1 Na -0.00434203 -0.00059387 0.00069965
86 1 Na -0.00157393 -0.00129829 0.00427353
87 1 Na 0.00440973 -0.00089323 0.00432269
88 1 Na -0.00424955 0.00206154 -0.00217270
89 1 Na -0.00190156 0.00301265 -0.00436773
90 1 Na -0.00254641 -0.00179120 -0.00142859
91 1 Na 0.00216743 0.00279979 -0.00400914
92 1 Na -0.00156441 0.00171263 0.00216851
93 1 Na -0.00069584 0.00284819 0.00304410
94 1 Na -0.00190918 -0.00298158 0.00404104
95 1 Na -0.00443780 0.00143582 0.00212479
96 1 Na 0.00021418 0.00082573 -0.00347993
97 1 Na -0.00319078 -0.00084725 -0.00056714
98 1 Na 0.00005687 -0.00349396 0.00366944
99 1 Na 0.00393130 -0.00179695 0.00339348
100 1 Na 0.00263237 0.00371499 0.00175722
101 1 Na -0.00372190 0.00379125 -0.00015995
102 1 Na 0.00413659 0.00237156 -0.00112428
103 1 Na 0.00096872 -0.00377209 -0.00107613
104 1 Na 0.00068207 -0.00085725 0.00302696
105 1 Na -0.00139219 0.00480480 0.00313112
106 1 Na 0.00132048 -0.00092700 0.00007124
107 1 Na 0.00525046 0.00422908 0.00123270
108 1 Na 0.00047152 0.00411607 -0.00340527
109 1 Na 0.00495227 0.00293850 -0.00317894
110 1 Na 0.00290974 -0.00013798 0.00313021
111 1 Na 0.00406002 -0.00219870 0.00028606
112 1 Na 0.00058859 0.00116387 -0.00338003
113 1 Na 0.00078136 0.00239566 -0.00232129
114 1 Na 0.00009890 -0.00396512 -0.00539456
115 1 Na -0.00407976 0.00440887 -0.00462788
116 1 Na -0.00351243 0.00419724 -0.00149438
117 1 Na 0.00340492 0.00569696 -0.00070003
118 1 Na -0.00236689 -0.00407738 0.00130190
119 1 Na 0.00394266 -0.00263187 0.00140197
120 1 Na 0.00071940 0.00310682 0.00007996
121 1 Na -0.00026099 -0.00028015 -0.00129098
122 1 Na 0.00423909 0.00398886 -0.00060382
123 1 Na 0.00232889 0.00408577 -0.00185956
124 1 Na -0.00059698 -0.00239411 0.00251345
125 1 Na 0.00349335 0.00102947 0.00172316
126 1 Na 0.00303836 -0.00028387 0.00267690
127 1 Na 0.00470650 -0.00127870 -0.00363114
128 1 Na -0.00030182 -0.00250307 0.00075674
SUM OF ATOMIC FORCES 0.02607198 0.06559236 0.05891122 0.09193823
Centre of mass motion (COM): x = 0.0000081612
y = 0.0000073195
z = 0.0000051172
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 27
TIME [fs] = 13.500000
CONSERVED QUANTITY [hartree] = -0.603736028417E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 290.27 256.36
ENERGY DRIFT PER ATOM [K] = 0.336918158884E+01 0.103698686502E+01
POTENTIAL ENERGY[hartree] = -0.603757783335E+04 -0.603757075215E+04
KINETIC ENERGY [hartree] = 0.208795552020E+00 0.202504409481E+00
TEMPERATURE [K] = 346.102 335.673
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4224
Total number of matrix elements: 342144
Average number of particle pairs: 66
Maximum number of particle pairs: 84
Average number of matrix element: 5346
Maximum number of matrix elements: 6804
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4032
Percentage non-zero blocks: 48.84
Average number of blocks per CPU: 63
Maximum number of blocks per CPU: 76
Average number of matrix elements per CPU: 5113
Maximum number of matrix elements per CPU: 6166
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9396567774 0.0603432226
Core density on regular grids: 1151.9948809856 -0.0051190144
Total charge density on r-space grids: 0.0552242082
Total charge density g-space grids: 0.0552242082
1 Broy./Diag. 0.10E+00 4.7 0.01941319 -6037.5752260242 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9396566762 0.0603433238
Core density on regular grids: 1151.9948809856 -0.0051190144
Total charge density on r-space grids: 0.0552243094
Total charge density g-space grids: 0.0552243094
2 Broy./Diag. 0.10E+00 6.8 0.00006943 -6037.5668359743 8.39E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9396558625 0.0603441375
Core density on regular grids: 1151.9948809856 -0.0051190144
Total charge density on r-space grids: 0.0552251231
Total charge density g-space grids: 0.0552251231
3 Broy./Diag. 0.10E+00 7.7 0.00051236 -6037.5727059581 -5.87E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9396557888 0.0603442112
Core density on regular grids: 1151.9948809856 -0.0051190144
Total charge density on r-space grids: 0.0552251968
Total charge density g-space grids: 0.0552251968
4 Broy./Diag. 0.10E+00 8.1 0.00011264 -6037.5756146180 -2.91E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9396556830 0.0603443170
Core density on regular grids: 1151.9948809856 -0.0051190144
Total charge density on r-space grids: 0.0552253026
Total charge density g-space grids: 0.0552253026
5 Broy./Diag. 0.10E+00 8.7 0.00022805 -6037.5768978625 -1.28E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9396557315 0.0603442685
Core density on regular grids: 1151.9948809856 -0.0051190144
Total charge density on r-space grids: 0.0552252541
Total charge density g-space grids: 0.0552252541
6 Broy./Diag. 0.10E+00 9.5 0.00007872 -6037.5773951938 -4.97E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9396558470 0.0603441530
Core density on regular grids: 1151.9948809856 -0.0051190144
Total charge density on r-space grids: 0.0552251386
Total charge density g-space grids: 0.0552251386
7 Broy./Diag. 0.10E+00 10.4 0.00018101 -6037.5772068174 1.88E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9396558415 0.0603441585
Core density on regular grids: 1151.9948809856 -0.0051190144
Total charge density on r-space grids: 0.0552251441
Total charge density g-space grids: 0.0552251441
8 Broy./Diag. 0.10E+00 11.5 0.00001144 -6037.5776169563 -4.10E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9396558088 0.0603441912
Core density on regular grids: 1151.9948809856 -0.0051190144
Total charge density on r-space grids: 0.0552251768
Total charge density g-space grids: 0.0552251768
9 Broy./Diag. 0.10E+00 12.8 0.00005105 -6037.5779322559 -3.15E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9396558082 0.0603441918
Core density on regular grids: 1151.9948809856 -0.0051190144
Total charge density on r-space grids: 0.0552251774
Total charge density g-space grids: 0.0552251774
10 Broy./Diag. 0.10E+00 14.2 0.00000467 -6037.5780891941 -1.57E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9396558080 0.0603441920
Core density on regular grids: 1151.9948809856 -0.0051190144
Total charge density on r-space grids: 0.0552251776
Total charge density g-space grids: 0.0552251776
11 Broy./Diag. 0.10E+00 14.2 0.00002014 -6037.5780631314 2.61E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9396558098 0.0603441902
Core density on regular grids: 1151.9948809856 -0.0051190144
Total charge density on r-space grids: 0.0552251758
Total charge density g-space grids: 0.0552251758
12 Broy./Diag. 0.10E+00 14.2 0.00000818 -6037.5780248986 3.82E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9396558115 0.0603441885
Core density on regular grids: 1151.9948809856 -0.0051190144
Total charge density on r-space grids: 0.0552251741
Total charge density g-space grids: 0.0552251741
13 Broy./Diag. 0.10E+00 14.3 0.00000717 -6037.5779919667 3.29E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9396558118 0.0603441882
Core density on regular grids: 1151.9948809856 -0.0051190144
Total charge density on r-space grids: 0.0552251738
Total charge density g-space grids: 0.0552251738
14 Broy./Diag. 0.10E+00 14.2 0.00000433 -6037.5779797418 1.22E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9396558119 0.0603441881
Core density on regular grids: 1151.9948809856 -0.0051190144
Total charge density on r-space grids: 0.0552251737
Total charge density g-space grids: 0.0552251737
15 Broy./Diag. 0.10E+00 14.2 0.00000394 -6037.5779761170 3.62E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9396558116 0.0603441884
Core density on regular grids: 1151.9948809856 -0.0051190144
Total charge density on r-space grids: 0.0552251740
Total charge density g-space grids: 0.0552251740
16 Broy./Diag. 0.10E+00 14.3 0.00000109 -6037.5779722605 3.86E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9396558108 0.0603441892
Core density on regular grids: 1151.9948809856 -0.0051190144
Total charge density on r-space grids: 0.0552251749
Total charge density g-space grids: 0.0552251749
17 Broy./Diag. 0.10E+00 14.2 0.00000297 -6037.5779748729 -2.61E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9396558108 0.0603441892
Core density on regular grids: 1151.9948809856 -0.0051190144
Total charge density on r-space grids: 0.0552251748
Total charge density g-space grids: 0.0552251748
18 Broy./Diag. 0.10E+00 14.2 0.00000014 -6037.5779727294 2.14E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9396558110 0.0603441890
Core density on regular grids: 1151.9948809856 -0.0051190144
Total charge density on r-space grids: 0.0552251746
Total charge density g-space grids: 0.0552251746
19 Broy./Diag. 0.10E+00 14.2 0.00000073 -6037.5779688055 3.92E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9396558110 0.0603441890
Core density on regular grids: 1151.9948809856 -0.0051190144
Total charge density on r-space grids: 0.0552251746
Total charge density g-space grids: 0.0552251746
20 Broy./Diag. 0.10E+00 14.2 0.00000009 -6037.5779665236 2.28E-06
*** SCF run converged in 20 steps ***
Electronic density on regular grids: -1151.9396558110 0.0603441890
Core density on regular grids: 1151.9948809856 -0.0051190144
Total charge density on r-space grids: 0.0552251746
Total charge density g-space grids: 0.0552251746
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.74565762878046
Hartree energy: 3418.77360718952195
Exchange-correlation energy: -901.44686478508743
Electronic entropic energy: -0.01962167010816
Fermi energy: 0.04217519503164
Total energy: -6037.57796652355592
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.997146 0.002854
2 Na 1 9.001558 -0.001558
3 Na 1 8.996918 0.003082
4 Na 1 9.005956 -0.005956
5 Na 1 8.993198 0.006802
6 Na 1 9.002599 -0.002599
7 Na 1 8.990802 0.009198
8 Na 1 9.004566 -0.004566
9 Na 1 8.999997 0.000003
10 Na 1 9.007304 -0.007304
11 Na 1 8.996525 0.003475
12 Na 1 9.001324 -0.001324
13 Na 1 9.007014 -0.007014
14 Na 1 8.996539 0.003461
15 Na 1 9.004531 -0.004531
16 Na 1 8.990854 0.009146
17 Na 1 8.975130 0.024870
18 Na 1 9.007801 -0.007801
19 Na 1 8.997577 0.002423
20 Na 1 8.998709 0.001291
21 Na 1 8.993161 0.006839
22 Na 1 9.000660 -0.000660
23 Na 1 8.999633 0.000367
24 Na 1 8.997602 0.002398
25 Na 1 9.000996 -0.000996
26 Na 1 9.004822 -0.004822
27 Na 1 8.994338 0.005662
28 Na 1 8.999027 0.000973
29 Na 1 8.996483 0.003517
30 Na 1 8.999334 0.000666
31 Na 1 8.997237 0.002763
32 Na 1 8.998805 0.001195
33 Na 1 9.001270 -0.001270
34 Na 1 8.989283 0.010717
35 Na 1 8.998913 0.001087
36 Na 1 8.995415 0.004585
37 Na 1 9.000469 -0.000469
38 Na 1 9.002842 -0.002842
39 Na 1 9.006896 -0.006896
40 Na 1 8.995706 0.004294
41 Na 1 8.995814 0.004186
42 Na 1 9.005440 -0.005440
43 Na 1 9.004349 -0.004349
44 Na 1 9.002098 -0.002098
45 Na 1 8.996443 0.003557
46 Na 1 9.007024 -0.007024
47 Na 1 8.987528 0.012472
48 Na 1 9.006081 -0.006081
49 Na 1 9.003395 -0.003395
50 Na 1 8.996110 0.003890
51 Na 1 9.007260 -0.007260
52 Na 1 8.997470 0.002530
53 Na 1 9.003286 -0.003286
54 Na 1 8.998752 0.001248
55 Na 1 8.999043 0.000957
56 Na 1 8.991954 0.008046
57 Na 1 9.010880 -0.010880
58 Na 1 8.988858 0.011142
59 Na 1 8.999389 0.000611
60 Na 1 9.000219 -0.000219
61 Na 1 9.002919 -0.002919
62 Na 1 8.997666 0.002334
63 Na 1 9.007121 -0.007121
64 Na 1 8.991569 0.008431
65 Na 1 9.005757 -0.005757
66 Na 1 8.999311 0.000689
67 Na 1 9.002485 -0.002485
68 Na 1 9.001950 -0.001950
69 Na 1 8.998049 0.001951
70 Na 1 9.002213 -0.002213
71 Na 1 9.012550 -0.012550
72 Na 1 8.993031 0.006969
73 Na 1 9.009909 -0.009909
74 Na 1 9.009800 -0.009800
75 Na 1 8.999657 0.000343
76 Na 1 9.008460 -0.008460
77 Na 1 8.983259 0.016741
78 Na 1 9.005528 -0.005528
79 Na 1 8.999091 0.000909
80 Na 1 9.005427 -0.005427
81 Na 1 8.988733 0.011267
82 Na 1 8.992465 0.007535
83 Na 1 8.998300 0.001700
84 Na 1 9.003831 -0.003831
85 Na 1 8.995439 0.004561
86 Na 1 8.998552 0.001448
87 Na 1 8.999449 0.000551
88 Na 1 9.002377 -0.002377
89 Na 1 9.007851 -0.007851
90 Na 1 9.000855 -0.000855
91 Na 1 9.004601 -0.004601
92 Na 1 9.004069 -0.004069
93 Na 1 8.999248 0.000752
94 Na 1 9.000967 -0.000967
95 Na 1 9.003398 -0.003398
96 Na 1 8.993488 0.006512
97 Na 1 9.007035 -0.007035
98 Na 1 8.999445 0.000555
99 Na 1 8.993280 0.006720
100 Na 1 9.000999 -0.000999
101 Na 1 8.998330 0.001670
102 Na 1 9.002554 -0.002554
103 Na 1 8.996407 0.003593
104 Na 1 8.996487 0.003513
105 Na 1 9.000713 -0.000713
106 Na 1 9.005509 -0.005509
107 Na 1 9.010266 -0.010266
108 Na 1 9.005177 -0.005177
109 Na 1 8.995148 0.004852
110 Na 1 8.997820 0.002180
111 Na 1 9.011012 -0.011012
112 Na 1 8.995292 0.004708
113 Na 1 8.992799 0.007201
114 Na 1 9.010119 -0.010119
115 Na 1 8.980847 0.019153
116 Na 1 9.006757 -0.006757
117 Na 1 9.002086 -0.002086
118 Na 1 9.001947 -0.001947
119 Na 1 9.003517 -0.003517
120 Na 1 9.003070 -0.003070
121 Na 1 8.990291 0.009709
122 Na 1 9.004021 -0.004021
123 Na 1 9.002681 -0.002681
124 Na 1 9.003695 -0.003695
125 Na 1 9.002523 -0.002523
126 Na 1 8.996444 0.003556
127 Na 1 9.007080 -0.007080
128 Na 1 8.996940 0.003060
# Total charge 1152.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.005 -0.005
2 Na 1 9.000 9.002 -0.002
3 Na 1 9.000 9.004 -0.004
4 Na 1 9.000 9.004 -0.004
5 Na 1 9.000 9.006 -0.006
6 Na 1 9.000 9.004 -0.004
7 Na 1 9.000 9.006 -0.006
8 Na 1 9.000 9.003 -0.003
9 Na 1 9.000 9.005 -0.005
10 Na 1 9.000 9.004 -0.004
11 Na 1 9.000 9.000 -0.000
12 Na 1 9.000 9.002 -0.002
13 Na 1 9.000 9.003 -0.003
14 Na 1 9.000 9.006 -0.006
15 Na 1 9.000 9.004 -0.004
16 Na 1 9.000 9.004 -0.004
17 Na 1 9.000 9.006 -0.006
18 Na 1 9.000 9.003 -0.003
19 Na 1 9.000 9.004 -0.004
20 Na 1 9.000 9.004 -0.004
21 Na 1 9.000 9.003 -0.003
22 Na 1 9.000 9.005 -0.005
23 Na 1 9.000 9.007 -0.007
24 Na 1 9.000 9.003 -0.003
25 Na 1 9.000 9.005 -0.005
26 Na 1 9.000 9.003 -0.003
27 Na 1 9.000 9.004 -0.004
28 Na 1 9.000 9.004 -0.004
29 Na 1 9.000 9.003 -0.003
30 Na 1 9.000 9.005 -0.005
31 Na 1 9.000 9.005 -0.005
32 Na 1 9.000 9.003 -0.003
33 Na 1 9.000 9.005 -0.005
34 Na 1 9.000 9.006 -0.006
35 Na 1 9.000 9.005 -0.005
36 Na 1 9.000 9.003 -0.003
37 Na 1 9.000 9.005 -0.005
38 Na 1 9.000 9.004 -0.004
39 Na 1 9.000 9.002 -0.002
40 Na 1 9.000 9.004 -0.004
41 Na 1 9.000 9.002 -0.002
42 Na 1 9.000 9.003 -0.003
43 Na 1 9.000 9.001 -0.001
44 Na 1 9.000 9.002 -0.002
45 Na 1 9.000 9.004 -0.004
46 Na 1 9.000 9.004 -0.004
47 Na 1 9.000 9.003 -0.003
48 Na 1 9.000 9.001 -0.001
49 Na 1 9.000 9.006 -0.006
50 Na 1 9.000 9.003 -0.003
51 Na 1 9.000 9.002 -0.002
52 Na 1 9.000 9.005 -0.005
53 Na 1 9.000 9.003 -0.003
54 Na 1 9.000 9.004 -0.004
55 Na 1 9.000 9.004 -0.004
56 Na 1 9.000 9.002 -0.002
57 Na 1 9.000 9.000 0.000
58 Na 1 9.000 9.005 -0.005
59 Na 1 9.000 9.002 -0.002
60 Na 1 9.000 9.004 -0.004
61 Na 1 9.000 9.003 -0.003
62 Na 1 9.000 9.001 -0.001
63 Na 1 9.000 9.001 -0.001
64 Na 1 9.000 9.004 -0.004
65 Na 1 9.000 9.005 -0.005
66 Na 1 9.000 9.002 -0.002
67 Na 1 9.000 9.005 -0.005
68 Na 1 9.000 9.004 -0.004
69 Na 1 9.000 9.005 -0.005
70 Na 1 9.000 9.004 -0.004
71 Na 1 9.000 9.004 -0.004
72 Na 1 9.000 9.002 -0.002
73 Na 1 9.000 9.002 -0.002
74 Na 1 9.000 9.004 -0.004
75 Na 1 9.000 9.003 -0.003
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.006 -0.006
78 Na 1 9.000 9.003 -0.003
79 Na 1 9.000 9.003 -0.003
80 Na 1 9.000 9.000 -0.000
81 Na 1 9.000 9.007 -0.007
82 Na 1 9.000 9.005 -0.005
83 Na 1 9.000 9.006 -0.006
84 Na 1 9.000 9.002 -0.002
85 Na 1 9.000 9.005 -0.005
86 Na 1 9.000 9.004 -0.004
87 Na 1 9.000 9.005 -0.005
88 Na 1 9.000 9.004 -0.004
89 Na 1 9.000 9.005 -0.005
90 Na 1 9.000 9.003 -0.003
91 Na 1 9.000 9.004 -0.004
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.004 -0.004
94 Na 1 9.000 9.003 -0.003
95 Na 1 9.000 9.003 -0.003
96 Na 1 9.000 9.005 -0.005
97 Na 1 9.000 9.002 -0.002
98 Na 1 9.000 9.004 -0.004
99 Na 1 9.000 9.004 -0.004
100 Na 1 9.000 9.003 -0.003
101 Na 1 9.000 9.006 -0.006
102 Na 1 9.000 9.002 -0.002
103 Na 1 9.000 9.003 -0.003
104 Na 1 9.000 9.005 -0.005
105 Na 1 9.000 9.002 -0.002
106 Na 1 9.000 9.006 -0.006
107 Na 1 9.000 9.002 -0.002
108 Na 1 9.000 9.003 -0.003
109 Na 1 9.000 9.004 -0.004
110 Na 1 9.000 9.004 -0.004
111 Na 1 9.000 9.001 -0.001
112 Na 1 9.000 9.003 -0.003
113 Na 1 9.000 9.006 -0.006
114 Na 1 9.000 9.005 -0.005
115 Na 1 9.000 9.002 -0.002
116 Na 1 9.000 9.004 -0.004
117 Na 1 9.000 9.001 -0.001
118 Na 1 9.000 9.004 -0.004
119 Na 1 9.000 9.003 -0.003
120 Na 1 9.000 9.003 -0.003
121 Na 1 9.000 9.001 -0.001
122 Na 1 9.000 9.003 -0.003
123 Na 1 9.000 9.002 -0.002
124 Na 1 9.000 9.003 -0.003
125 Na 1 9.000 9.003 -0.003
126 Na 1 9.000 9.003 -0.003
127 Na 1 9.000 9.001 -0.001
128 Na 1 9.000 9.004 -0.004
Total Charge -0.457
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9396558110 0.0603441890
Core density on regular grids: 1151.9948809856 -0.0051190144
Total charge density on r-space grids: 0.0552251746
Total charge density g-space grids: 0.0552251746
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.577968122813218
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na -0.00138771 0.00407334 -0.00113618
2 1 Na -0.00115581 -0.00050928 -0.00020628
3 1 Na 0.00057239 0.00272605 -0.00441223
4 1 Na 0.00488647 -0.00127323 -0.00362396
5 1 Na -0.00222824 0.00254551 0.00080922
6 1 Na -0.00254208 0.00233252 0.00023607
7 1 Na 0.00305488 0.00178389 -0.00451481
8 1 Na 0.00056625 -0.00324901 0.00172224
9 1 Na -0.00328043 0.00494398 0.00508723
10 1 Na -0.00183548 0.00464235 0.00132376
11 1 Na 0.00031518 -0.00158226 0.00257600
12 1 Na -0.00293242 -0.00074578 0.00154826
13 1 Na 0.00319441 -0.00054541 -0.00254675
14 1 Na 0.00286556 -0.00273712 0.00434823
15 1 Na -0.00204070 -0.00249266 0.00270083
16 1 Na -0.00441167 -0.00264978 -0.00047705
17 1 Na -0.00196271 -0.00010439 0.00274494
18 1 Na -0.00106199 -0.00092967 -0.00078581
19 1 Na -0.00162358 0.00239494 -0.00193530
20 1 Na 0.00206722 0.00477175 -0.00127055
21 1 Na -0.00231732 0.00342827 0.00448356
22 1 Na -0.00374404 0.00286366 -0.00052909
23 1 Na 0.00036753 0.00207404 0.00069224
24 1 Na 0.00150001 -0.00301199 0.00154331
25 1 Na -0.00396033 -0.00409039 0.00226500
26 1 Na -0.00019478 0.00369371 0.00121623
27 1 Na -0.00136592 0.00040089 -0.00113560
28 1 Na -0.00040807 0.00235239 0.00232524
29 1 Na 0.00168328 0.00459204 -0.00209027
30 1 Na -0.00268971 0.00272865 -0.00105238
31 1 Na -0.00243639 0.00121496 0.00454479
32 1 Na 0.00237910 -0.00199394 0.00349061
33 1 Na 0.00500681 0.00259594 0.00257516
34 1 Na 0.00010019 0.00426766 0.00300549
35 1 Na -0.00283605 -0.00347443 0.00267728
36 1 Na -0.00259868 -0.00349015 0.00166192
37 1 Na 0.00194292 -0.00445030 0.00064286
38 1 Na -0.00002705 -0.00243237 -0.00214846
39 1 Na 0.00262363 -0.00145007 0.00316854
40 1 Na -0.00011883 0.00353316 0.00114293
41 1 Na 0.00121585 0.00124295 0.00176929
42 1 Na 0.00068923 -0.00372584 0.00097519
43 1 Na 0.00158346 -0.00017616 0.00038842
44 1 Na 0.00069967 0.00172493 0.00396374
45 1 Na 0.00207253 0.00093627 0.00414364
46 1 Na -0.00187649 0.00074354 -0.00500539
47 1 Na -0.00266517 0.00052504 0.00495781
48 1 Na -0.00116605 -0.00016944 0.00261361
49 1 Na 0.00037327 -0.00213223 0.00014931
50 1 Na -0.00218505 0.00059703 -0.00019356
51 1 Na -0.00183332 0.00310379 0.00344762
52 1 Na 0.00287406 -0.00445000 0.00286762
53 1 Na -0.00184238 0.00398101 0.00464722
54 1 Na 0.00232650 0.00196177 0.00061841
55 1 Na 0.00101539 -0.00198770 0.00132263
56 1 Na 0.00441074 0.00512074 -0.00475410
57 1 Na 0.00231617 0.00439809 0.00153853
58 1 Na -0.00229557 0.00031313 0.00094480
59 1 Na 0.00176739 0.00316148 0.00112404
60 1 Na -0.00007816 -0.00031643 -0.00060169
61 1 Na 0.00103246 -0.00339276 0.00378810
62 1 Na -0.00136431 -0.00412115 0.00152509
63 1 Na -0.00229689 0.00058521 -0.00079591
64 1 Na 0.00446227 0.00353116 -0.00409146
65 1 Na 0.00458782 0.00491317 -0.00103838
66 1 Na 0.00204891 0.00320708 0.00134650
67 1 Na 0.00304550 -0.00347373 0.00205200
68 1 Na 0.00140508 -0.00349807 -0.00116737
69 1 Na -0.00100609 0.00097627 0.00120491
70 1 Na 0.00394019 -0.00019097 -0.00270195
71 1 Na -0.00345325 0.00493553 0.00302647
72 1 Na 0.00413847 0.00409906 0.00089454
73 1 Na -0.00261774 0.00093002 -0.00264271
74 1 Na 0.00147353 -0.00003800 0.00330221
75 1 Na 0.00355661 0.00126375 0.00058630
76 1 Na 0.00267664 0.00180088 -0.00012024
77 1 Na -0.00449988 -0.00044690 -0.00376850
78 1 Na 0.00087330 0.00162317 -0.00051052
79 1 Na -0.00037980 -0.00167053 -0.00321264
80 1 Na 0.00113186 0.00502930 0.00088294
81 1 Na 0.00080811 -0.00452118 -0.00388050
82 1 Na 0.00389444 -0.00113783 -0.00505751
83 1 Na -0.00394552 0.00175475 0.00328380
84 1 Na 0.00094635 0.00199712 -0.00448418
85 1 Na -0.00392279 -0.00034154 0.00092633
86 1 Na -0.00138304 -0.00153490 0.00388841
87 1 Na 0.00427784 -0.00151117 0.00421635
88 1 Na -0.00465917 0.00239387 -0.00243175
89 1 Na -0.00152027 0.00250831 -0.00398723
90 1 Na -0.00238336 -0.00203472 -0.00124374
91 1 Na 0.00240343 0.00263400 -0.00355859
92 1 Na -0.00182254 0.00153361 0.00200951
93 1 Na -0.00046758 0.00276250 0.00377416
94 1 Na -0.00170977 -0.00328971 -0.00538031
95 1 Na -0.00403734 0.00119151 0.00167606
96 1 Na 0.00003361 0.00056655 -0.00330636
97 1 Na -0.00349803 -0.00113492 -0.00002714
98 1 Na -0.00017382 -0.00385109 0.00406066
99 1 Na 0.00382044 -0.00206106 0.00325253
100 1 Na 0.00252415 0.00408146 0.00159188
101 1 Na -0.00331372 0.00408626 0.00010040
102 1 Na 0.00376422 0.00261911 -0.00089020
103 1 Na 0.00076957 -0.00337813 -0.00081304
104 1 Na 0.00050786 -0.00061073 0.00289716
105 1 Na -0.00235898 0.00445852 0.00295185
106 1 Na 0.00089876 -0.00114529 -0.00047949
107 1 Na 0.00487215 -0.00521731 0.00067777
108 1 Na 0.00106101 0.00372638 -0.00326781
109 1 Na 0.00488080 0.00280330 -0.00350090
110 1 Na 0.00247098 0.00010159 0.00269786
111 1 Na 0.00364047 -0.00171272 0.00052776
112 1 Na 0.00008661 0.00064927 -0.00364549
113 1 Na 0.00177987 0.00272860 -0.00218644
114 1 Na -0.00012051 -0.00380343 0.00393554
115 1 Na -0.00322849 0.00353014 -0.00327548
116 1 Na -0.00382395 0.00411665 -0.00095537
117 1 Na 0.00322582 -0.00362672 -0.00047674
118 1 Na -0.00267522 -0.00445273 0.00111689
119 1 Na 0.00387488 -0.00292757 0.00100128
120 1 Na 0.00017450 0.00342885 -0.00011157
121 1 Na -0.00046001 0.00037729 -0.00197142
122 1 Na 0.00417517 0.00434878 -0.00087290
123 1 Na 0.00217891 0.00442964 -0.00170040
124 1 Na -0.00084007 -0.00309498 0.00286402
125 1 Na 0.00382897 0.00083937 0.00202055
126 1 Na 0.00259442 -0.00002823 0.00220527
127 1 Na 0.00503949 -0.00070559 -0.00317037
128 1 Na -0.00056355 -0.00236500 0.00060017
SUM OF ATOMIC FORCES 0.03174774 0.06284279 0.04574500 0.08396273
Centre of mass motion (COM): x = 0.0000082543
y = 0.0000075503
z = 0.0000053072
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 28
TIME [fs] = 14.000000
CONSERVED QUANTITY [hartree] = -0.603736023737E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 247.43 256.04
ENERGY DRIFT PER ATOM [K] = 0.348463057771E+01 0.112440271190E+01
POTENTIAL ENERGY[hartree] = -0.603757796812E+04 -0.603757100986E+04
KINETIC ENERGY [hartree] = 0.208043587314E+00 0.202702237260E+00
TEMPERATURE [K] = 344.855 336.001
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4224
Total number of matrix elements: 342144
Average number of particle pairs: 66
Maximum number of particle pairs: 84
Average number of matrix element: 5346
Maximum number of matrix elements: 6804
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4032
Percentage non-zero blocks: 48.84
Average number of blocks per CPU: 63
Maximum number of blocks per CPU: 76
Average number of matrix elements per CPU: 5113
Maximum number of matrix elements per CPU: 6166
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9397667888 0.0602332112
Core density on regular grids: 1151.9948759083 -0.0051240917
Total charge density on r-space grids: 0.0551091195
Total charge density g-space grids: 0.0551091195
1 Broy./Diag. 0.10E+00 4.7 0.01974609 -6037.5746941072 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9397666708 0.0602333292
Core density on regular grids: 1151.9948759083 -0.0051240917
Total charge density on r-space grids: 0.0551092375
Total charge density g-space grids: 0.0551092375
2 Broy./Diag. 0.10E+00 6.8 0.00006591 -6037.5769291756 -2.24E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9397656395 0.0602343605
Core density on regular grids: 1151.9948759083 -0.0051240917
Total charge density on r-space grids: 0.0551102687
Total charge density g-space grids: 0.0551102687
3 Broy./Diag. 0.10E+00 7.7 0.00054036 -6037.5760429812 8.86E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9397655857 0.0602344143
Core density on regular grids: 1151.9948759083 -0.0051240917
Total charge density on r-space grids: 0.0551103226
Total charge density g-space grids: 0.0551103226
4 Broy./Diag. 0.10E+00 8.1 0.00011099 -6037.5760073429 3.56E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9397654961 0.0602345039
Core density on regular grids: 1151.9948759083 -0.0051240917
Total charge density on r-space grids: 0.0551104122
Total charge density g-space grids: 0.0551104122
5 Broy./Diag. 0.10E+00 8.7 0.00028543 -6037.5762444530 -2.37E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9397655552 0.0602344448
Core density on regular grids: 1151.9948759083 -0.0051240917
Total charge density on r-space grids: 0.0551103530
Total charge density g-space grids: 0.0551103530
6 Broy./Diag. 0.10E+00 9.5 0.00012833 -6037.5768131249 -5.69E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9397656432 0.0602343568
Core density on regular grids: 1151.9948759083 -0.0051240917
Total charge density on r-space grids: 0.0551102650
Total charge density g-space grids: 0.0551102650
7 Broy./Diag. 0.10E+00 10.4 0.00018664 -6037.5775183477 -7.05E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9397656411 0.0602343589
Core density on regular grids: 1151.9948759083 -0.0051240917
Total charge density on r-space grids: 0.0551102671
Total charge density g-space grids: 0.0551102671
8 Broy./Diag. 0.10E+00 11.5 0.00002100 -6037.5780010951 -4.83E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9397656287 0.0602343713
Core density on regular grids: 1151.9948759083 -0.0051240917
Total charge density on r-space grids: 0.0551102796
Total charge density g-space grids: 0.0551102796
9 Broy./Diag. 0.10E+00 12.8 0.00006876 -6037.5780235134 -2.24E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9397656274 0.0602343726
Core density on regular grids: 1151.9948759083 -0.0051240917
Total charge density on r-space grids: 0.0551102809
Total charge density g-space grids: 0.0551102809
10 Broy./Diag. 0.10E+00 14.2 0.00000632 -6037.5781349811 -1.11E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9397656224 0.0602343776
Core density on regular grids: 1151.9948759083 -0.0051240917
Total charge density on r-space grids: 0.0551102859
Total charge density g-space grids: 0.0551102859
11 Broy./Diag. 0.10E+00 14.2 0.00002677 -6037.5781251733 9.81E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9397656226 0.0602343774
Core density on regular grids: 1151.9948759083 -0.0051240917
Total charge density on r-space grids: 0.0551102857
Total charge density g-space grids: 0.0551102857
12 Broy./Diag. 0.10E+00 14.2 0.00000735 -6037.5781219628 3.21E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9397656232 0.0602343768
Core density on regular grids: 1151.9948759083 -0.0051240917
Total charge density on r-space grids: 0.0551102851
Total charge density g-space grids: 0.0551102851
13 Broy./Diag. 0.10E+00 14.3 0.00000790 -6037.5781157285 6.23E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9397656246 0.0602343754
Core density on regular grids: 1151.9948759083 -0.0051240917
Total charge density on r-space grids: 0.0551102836
Total charge density g-space grids: 0.0551102836
14 Broy./Diag. 0.10E+00 14.2 0.00000568 -6037.5781075570 8.17E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9397656256 0.0602343744
Core density on regular grids: 1151.9948759083 -0.0051240917
Total charge density on r-space grids: 0.0551102827
Total charge density g-space grids: 0.0551102827
15 Broy./Diag. 0.10E+00 14.2 0.00000441 -6037.5780971230 1.04E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9397656252 0.0602343748
Core density on regular grids: 1151.9948759083 -0.0051240917
Total charge density on r-space grids: 0.0551102830
Total charge density g-space grids: 0.0551102830
16 Broy./Diag. 0.10E+00 14.3 0.00000133 -6037.5780872494 9.87E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9397656243 0.0602343757
Core density on regular grids: 1151.9948759083 -0.0051240917
Total charge density on r-space grids: 0.0551102839
Total charge density g-space grids: 0.0551102839
17 Broy./Diag. 0.10E+00 14.2 0.00000276 -6037.5780801730 7.08E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9397656243 0.0602343757
Core density on regular grids: 1151.9948759083 -0.0051240917
Total charge density on r-space grids: 0.0551102840
Total charge density g-space grids: 0.0551102840
18 Broy./Diag. 0.10E+00 14.2 0.00000019 -6037.5780751069 5.07E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9397656243 0.0602343757
Core density on regular grids: 1151.9948759083 -0.0051240917
Total charge density on r-space grids: 0.0551102839
Total charge density g-space grids: 0.0551102839
19 Broy./Diag. 0.10E+00 14.2 0.00000089 -6037.5780752574 -1.51E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9397656243 0.0602343757
Core density on regular grids: 1151.9948759083 -0.0051240917
Total charge density on r-space grids: 0.0551102839
Total charge density g-space grids: 0.0551102839
20 Broy./Diag. 0.10E+00 14.2 0.00000009 -6037.5780745620 6.95E-07
*** SCF run converged in 20 steps ***
Electronic density on regular grids: -1151.9397656243 0.0602343757
Core density on regular grids: 1151.9948759083 -0.0051240917
Total charge density on r-space grids: 0.0551102839
Total charge density g-space grids: 0.0551102839
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.74866307353386
Hartree energy: 3418.77146831889877
Exchange-correlation energy: -901.44790456186888
Electronic entropic energy: -0.01955650477345
Fermi energy: 0.04215788117058
Total energy: -6037.57807456197770
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.996733 0.003267
2 Na 1 9.002454 -0.002454
3 Na 1 8.998162 0.001838
4 Na 1 9.013425 -0.013425
5 Na 1 8.980921 0.019079
6 Na 1 9.007555 -0.007555
7 Na 1 8.992437 0.007563
8 Na 1 9.004480 -0.004480
9 Na 1 9.000304 -0.000304
10 Na 1 9.007245 -0.007245
11 Na 1 8.997070 0.002930
12 Na 1 9.002446 -0.002446
13 Na 1 9.004501 -0.004501
14 Na 1 8.996587 0.003413
15 Na 1 9.004641 -0.004641
16 Na 1 8.990206 0.009794
17 Na 1 8.974444 0.025556
18 Na 1 9.008848 -0.008848
19 Na 1 8.997308 0.002692
20 Na 1 8.998653 0.001347
21 Na 1 8.993554 0.006446
22 Na 1 9.000793 -0.000793
23 Na 1 8.999177 0.000823
24 Na 1 8.999008 0.000992
25 Na 1 9.001090 -0.001090
26 Na 1 9.007203 -0.007203
27 Na 1 8.993831 0.006169
28 Na 1 9.001068 -0.001068
29 Na 1 8.996203 0.003797
30 Na 1 9.000219 -0.000219
31 Na 1 8.997279 0.002721
32 Na 1 8.999350 0.000650
33 Na 1 9.005522 -0.005522
34 Na 1 8.993720 0.006280
35 Na 1 8.987167 0.012833
36 Na 1 9.001856 -0.001856
37 Na 1 8.998862 0.001138
38 Na 1 9.003629 -0.003629
39 Na 1 9.006462 -0.006462
40 Na 1 8.995663 0.004337
41 Na 1 8.995001 0.004999
42 Na 1 9.006206 -0.006206
43 Na 1 9.004018 -0.004018
44 Na 1 9.003751 -0.003751
45 Na 1 8.985042 0.014958
46 Na 1 9.007842 -0.007842
47 Na 1 8.989542 0.010458
48 Na 1 9.006186 -0.006186
49 Na 1 9.005258 -0.005258
50 Na 1 8.996984 0.003016
51 Na 1 9.007636 -0.007636
52 Na 1 8.997532 0.002468
53 Na 1 9.003175 -0.003175
54 Na 1 8.999318 0.000682
55 Na 1 8.999256 0.000744
56 Na 1 8.997898 0.002102
57 Na 1 8.999393 0.000607
58 Na 1 8.990354 0.009646
59 Na 1 8.999151 0.000849
60 Na 1 9.001333 -0.001333
61 Na 1 9.003607 -0.003607
62 Na 1 8.998345 0.001655
63 Na 1 9.004690 -0.004690
64 Na 1 8.997928 0.002072
65 Na 1 9.005800 -0.005800
66 Na 1 8.999911 0.000089
67 Na 1 8.999451 0.000549
68 Na 1 9.003309 -0.003309
69 Na 1 8.997912 0.002088
70 Na 1 9.002209 -0.002209
71 Na 1 9.015102 -0.015102
72 Na 1 8.992082 0.007918
73 Na 1 9.012657 -0.012657
74 Na 1 9.011056 -0.011056
75 Na 1 8.987954 0.012046
76 Na 1 9.010377 -0.010377
77 Na 1 8.984934 0.015066
78 Na 1 9.005560 -0.005560
79 Na 1 8.998716 0.001284
80 Na 1 9.005417 -0.005417
81 Na 1 8.988490 0.011510
82 Na 1 8.991800 0.008200
83 Na 1 8.998145 0.001855
84 Na 1 9.003893 -0.003893
85 Na 1 8.994988 0.005012
86 Na 1 9.000236 -0.000236
87 Na 1 9.001490 -0.001490
88 Na 1 9.003031 -0.003031
89 Na 1 9.004961 -0.004961
90 Na 1 9.001250 -0.001250
91 Na 1 9.005227 -0.005227
92 Na 1 9.004109 -0.004109
93 Na 1 8.999109 0.000891
94 Na 1 9.001752 -0.001752
95 Na 1 8.991128 0.008872
96 Na 1 8.994228 0.005772
97 Na 1 9.007401 -0.007401
98 Na 1 8.999446 0.000554
99 Na 1 8.993317 0.006683
100 Na 1 9.001446 -0.001446
101 Na 1 8.997983 0.002017
102 Na 1 9.003685 -0.003685
103 Na 1 8.996182 0.003818
104 Na 1 8.995872 0.004128
105 Na 1 9.001070 -0.001070
106 Na 1 9.005306 -0.005306
107 Na 1 9.010185 -0.010185
108 Na 1 9.004740 -0.004740
109 Na 1 8.995146 0.004854
110 Na 1 8.998101 0.001899
111 Na 1 9.011648 -0.011648
112 Na 1 8.995207 0.004793
113 Na 1 8.992443 0.007557
114 Na 1 9.010533 -0.010533
115 Na 1 8.980565 0.019435
116 Na 1 9.007127 -0.007127
117 Na 1 9.001887 -0.001887
118 Na 1 9.001405 -0.001405
119 Na 1 9.003730 -0.003730
120 Na 1 9.002943 -0.002943
121 Na 1 8.990507 0.009493
122 Na 1 9.003895 -0.003895
123 Na 1 9.002652 -0.002652
124 Na 1 9.005514 -0.005514
125 Na 1 9.002353 -0.002353
126 Na 1 8.997833 0.002167
127 Na 1 9.007050 -0.007050
128 Na 1 8.997020 0.002980
# Total charge 1152.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.006 -0.006
2 Na 1 9.000 9.002 -0.002
3 Na 1 9.000 9.004 -0.004
4 Na 1 9.000 9.004 -0.004
5 Na 1 9.000 9.006 -0.006
6 Na 1 9.000 9.004 -0.004
7 Na 1 9.000 9.007 -0.007
8 Na 1 9.000 9.003 -0.003
9 Na 1 9.000 9.005 -0.005
10 Na 1 9.000 9.004 -0.004
11 Na 1 9.000 9.000 -0.000
12 Na 1 9.000 9.002 -0.002
13 Na 1 9.000 9.003 -0.003
14 Na 1 9.000 9.006 -0.006
15 Na 1 9.000 9.003 -0.003
16 Na 1 9.000 9.004 -0.004
17 Na 1 9.000 9.006 -0.006
18 Na 1 9.000 9.003 -0.003
19 Na 1 9.000 9.004 -0.004
20 Na 1 9.000 9.004 -0.004
21 Na 1 9.000 9.003 -0.003
22 Na 1 9.000 9.005 -0.005
23 Na 1 9.000 9.007 -0.007
24 Na 1 9.000 9.003 -0.003
25 Na 1 9.000 9.006 -0.006
26 Na 1 9.000 9.003 -0.003
27 Na 1 9.000 9.004 -0.004
28 Na 1 9.000 9.004 -0.004
29 Na 1 9.000 9.004 -0.004
30 Na 1 9.000 9.005 -0.005
31 Na 1 9.000 9.005 -0.005
32 Na 1 9.000 9.003 -0.003
33 Na 1 9.000 9.005 -0.005
34 Na 1 9.000 9.006 -0.006
35 Na 1 9.000 9.005 -0.005
36 Na 1 9.000 9.003 -0.003
37 Na 1 9.000 9.005 -0.005
38 Na 1 9.000 9.004 -0.004
39 Na 1 9.000 9.002 -0.002
40 Na 1 9.000 9.004 -0.004
41 Na 1 9.000 9.002 -0.002
42 Na 1 9.000 9.003 -0.003
43 Na 1 9.000 9.002 -0.002
44 Na 1 9.000 9.002 -0.002
45 Na 1 9.000 9.004 -0.004
46 Na 1 9.000 9.004 -0.004
47 Na 1 9.000 9.003 -0.003
48 Na 1 9.000 9.001 -0.001
49 Na 1 9.000 9.006 -0.006
50 Na 1 9.000 9.003 -0.003
51 Na 1 9.000 9.001 -0.001
52 Na 1 9.000 9.005 -0.005
53 Na 1 9.000 9.004 -0.004
54 Na 1 9.000 9.004 -0.004
55 Na 1 9.000 9.004 -0.004
56 Na 1 9.000 9.003 -0.003
57 Na 1 9.000 8.999 0.001
58 Na 1 9.000 9.005 -0.005
59 Na 1 9.000 9.002 -0.002
60 Na 1 9.000 9.004 -0.004
61 Na 1 9.000 9.002 -0.002
62 Na 1 9.000 9.001 -0.001
63 Na 1 9.000 9.002 -0.002
64 Na 1 9.000 9.005 -0.005
65 Na 1 9.000 9.005 -0.005
66 Na 1 9.000 9.002 -0.002
67 Na 1 9.000 9.005 -0.005
68 Na 1 9.000 9.004 -0.004
69 Na 1 9.000 9.005 -0.005
70 Na 1 9.000 9.004 -0.004
71 Na 1 9.000 9.004 -0.004
72 Na 1 9.000 9.002 -0.002
73 Na 1 9.000 9.002 -0.002
74 Na 1 9.000 9.004 -0.004
75 Na 1 9.000 9.002 -0.002
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.006 -0.006
78 Na 1 9.000 9.003 -0.003
79 Na 1 9.000 9.003 -0.003
80 Na 1 9.000 9.000 -0.000
81 Na 1 9.000 9.007 -0.007
82 Na 1 9.000 9.005 -0.005
83 Na 1 9.000 9.006 -0.006
84 Na 1 9.000 9.002 -0.002
85 Na 1 9.000 9.005 -0.005
86 Na 1 9.000 9.004 -0.004
87 Na 1 9.000 9.005 -0.005
88 Na 1 9.000 9.004 -0.004
89 Na 1 9.000 9.006 -0.006
90 Na 1 9.000 9.003 -0.003
91 Na 1 9.000 9.004 -0.004
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.005 -0.005
94 Na 1 9.000 9.003 -0.003
95 Na 1 9.000 9.003 -0.003
96 Na 1 9.000 9.005 -0.005
97 Na 1 9.000 9.003 -0.003
98 Na 1 9.000 9.004 -0.004
99 Na 1 9.000 9.004 -0.004
100 Na 1 9.000 9.003 -0.003
101 Na 1 9.000 9.006 -0.006
102 Na 1 9.000 9.002 -0.002
103 Na 1 9.000 9.003 -0.003
104 Na 1 9.000 9.005 -0.005
105 Na 1 9.000 9.002 -0.002
106 Na 1 9.000 9.006 -0.006
107 Na 1 9.000 9.003 -0.003
108 Na 1 9.000 9.003 -0.003
109 Na 1 9.000 9.005 -0.005
110 Na 1 9.000 9.004 -0.004
111 Na 1 9.000 9.001 -0.001
112 Na 1 9.000 9.003 -0.003
113 Na 1 9.000 9.006 -0.006
114 Na 1 9.000 9.005 -0.005
115 Na 1 9.000 9.002 -0.002
116 Na 1 9.000 9.004 -0.004
117 Na 1 9.000 9.001 -0.001
118 Na 1 9.000 9.004 -0.004
119 Na 1 9.000 9.003 -0.003
120 Na 1 9.000 9.003 -0.003
121 Na 1 9.000 9.001 -0.001
122 Na 1 9.000 9.002 -0.002
123 Na 1 9.000 9.002 -0.002
124 Na 1 9.000 9.003 -0.003
125 Na 1 9.000 9.003 -0.003
126 Na 1 9.000 9.003 -0.003
127 Na 1 9.000 9.001 -0.001
128 Na 1 9.000 9.004 -0.004
Total Charge -0.458
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9397656244 0.0602343756
Core density on regular grids: 1151.9948759083 -0.0051240917
Total charge density on r-space grids: 0.0551102839
Total charge density g-space grids: 0.0551102839
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.578075788425849
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na -0.00197051 -0.00506439 -0.00095366
2 1 Na -0.00137646 -0.00028612 0.00001676
3 1 Na 0.00083299 0.00295926 -0.00400160
4 1 Na 0.00410771 -0.00070394 -0.00384503
5 1 Na -0.00338467 0.00247328 0.00058089
6 1 Na -0.00282418 0.00260397 -0.00029685
7 1 Na 0.00287136 0.00202137 0.00512650
8 1 Na 0.00114894 -0.00287135 0.00196861
9 1 Na -0.00286775 0.00453549 0.00543380
10 1 Na -0.00161339 0.00388601 0.00150902
11 1 Na 0.00054801 -0.00219676 0.00285428
12 1 Na -0.00318157 -0.00055420 0.00107656
13 1 Na 0.00304328 -0.00079858 -0.00210245
14 1 Na 0.00311854 -0.00256124 0.00394363
15 1 Na -0.00190875 -0.00314727 0.00260611
16 1 Na 0.00454661 -0.00293898 -0.00069132
17 1 Na -0.00176410 0.00046676 0.00231490
18 1 Na -0.00084394 -0.00111396 -0.00106082
19 1 Na -0.00188378 0.00226278 -0.00176401
20 1 Na 0.00229813 0.00442652 -0.00148885
21 1 Na -0.00256256 0.00324281 0.00373220
22 1 Na -0.00333814 0.00271524 -0.00029087
23 1 Na -0.00017253 0.00192939 0.00093110
24 1 Na 0.00243378 -0.00291516 0.00140073
25 1 Na -0.00355191 -0.00442530 0.00257388
26 1 Na -0.00068777 0.00330595 0.00071863
27 1 Na -0.00157086 0.00099605 -0.00138069
28 1 Na -0.00061340 0.00226468 0.00214630
29 1 Na 0.00230095 0.00456675 -0.00236845
30 1 Na -0.00225116 0.00261383 -0.00083799
31 1 Na -0.00221719 0.00071072 0.00411887
32 1 Na 0.00264655 -0.00223824 0.00308988
33 1 Na 0.00415087 0.00207845 0.00210422
34 1 Na -0.00014078 -0.00519801 0.00334988
35 1 Na -0.00410387 -0.00434940 0.00293392
36 1 Na -0.00212931 -0.00303539 0.00147428
37 1 Na 0.00259881 -0.00485954 0.00091671
38 1 Na 0.00021051 -0.00311010 -0.00247101
39 1 Na 0.00245758 -0.00124004 0.00304141
40 1 Na 0.00044179 0.00341824 0.00096359
41 1 Na 0.00102533 0.00108015 0.00231795
42 1 Na 0.00091867 -0.00337014 0.00120136
43 1 Na 0.00186859 0.00003164 0.00062638
44 1 Na 0.00046647 0.00192620 0.00390077
45 1 Na 0.00194655 0.00081604 0.00411379
46 1 Na -0.00168659 0.00095665 -0.00467064
47 1 Na -0.00285213 0.00029889 -0.00391759
48 1 Na -0.00139275 -0.00071471 0.00252039
49 1 Na 0.00091775 -0.00196816 0.00037829
50 1 Na -0.00244588 0.00084584 -0.00043376
51 1 Na -0.00207652 0.00295041 0.00330480
52 1 Na 0.00241027 -0.00391833 0.00238865
53 1 Na -0.00207013 0.00314657 0.00420593
54 1 Na 0.00218039 0.00181628 0.00045120
55 1 Na 0.00157410 -0.00188894 0.00191114
56 1 Na 0.00489405 -0.00523416 -0.00466863
57 1 Na 0.00139071 0.00431394 0.00226748
58 1 Na -0.00292116 0.00057953 0.00045242
59 1 Na 0.00157558 0.00304972 0.00057845
60 1 Na -0.00028529 -0.00007159 -0.00040783
61 1 Na 0.00128177 -0.00362143 0.00341149
62 1 Na -0.00160494 -0.00372382 0.00135269
63 1 Na -0.00211564 0.00040055 -0.00056564
64 1 Na 0.00405230 0.00385240 -0.00443029
65 1 Na -0.00537330 0.00443066 -0.00045087
66 1 Na 0.00187347 0.00350424 0.00084945
67 1 Na 0.00336708 -0.00378843 0.00158906
68 1 Na 0.00094320 -0.00380018 -0.00074370
69 1 Na -0.00121434 0.00075018 0.00108116
70 1 Na 0.00352014 -0.00040558 -0.00184437
71 1 Na -0.00370124 0.00451756 0.00219420
72 1 Na 0.00403213 -0.00538004 0.00116811
73 1 Na -0.00292155 0.00158166 -0.00296499
74 1 Na 0.00172135 -0.00064965 0.00369359
75 1 Na 0.00434104 0.00199428 0.00089556
76 1 Na 0.00301857 0.00245837 0.00007609
77 1 Na -0.00419323 0.00017850 -0.00446401
78 1 Na 0.00112942 0.00146482 0.00003369
79 1 Na -0.00062041 -0.00148342 -0.00281383
80 1 Na 0.00091534 0.00430204 0.00110278
81 1 Na 0.00111190 0.00542214 0.00577565
82 1 Na -0.00549555 -0.00139429 -0.00477702
83 1 Na -0.00381068 0.00235083 0.00313837
84 1 Na 0.00123249 0.00157703 -0.00481987
85 1 Na -0.00357257 -0.00014220 0.00116233
86 1 Na -0.00120633 -0.00171752 0.00354061
87 1 Na 0.00417928 -0.00095456 0.00408547
88 1 Na -0.00509824 0.00272505 -0.00270267
89 1 Na -0.00211842 0.00205309 -0.00360382
90 1 Na -0.00222911 -0.00225841 -0.00105494
91 1 Na 0.00265527 0.00245638 -0.00314727
92 1 Na -0.00207048 0.00136895 0.00184926
93 1 Na -0.00020927 0.00262705 -0.00499397
94 1 Na -0.00152668 -0.00358522 -0.00497086
95 1 Na -0.00314544 0.00099764 0.00068580
96 1 Na -0.00017832 0.00035338 -0.00317273
97 1 Na -0.00382615 -0.00141975 0.00055476
98 1 Na -0.00040952 -0.00422858 0.00448816
99 1 Na 0.00372527 -0.00232044 0.00312096
100 1 Na 0.00236917 -0.00531558 0.00140201
101 1 Na -0.00288181 0.00436093 0.00034703
102 1 Na 0.00341829 0.00287303 -0.00066917
103 1 Na 0.00057231 -0.00299160 -0.00058863
104 1 Na 0.00031239 -0.00039454 0.00276770
105 1 Na -0.00334369 0.00414337 0.00278916
106 1 Na 0.00153177 -0.00139667 -0.00102667
107 1 Na 0.00432550 -0.00429493 0.00007807
108 1 Na 0.00168727 0.00334485 -0.00310904
109 1 Na 0.00476829 0.00265117 -0.00380861
110 1 Na 0.00201038 0.00032433 0.00226911
111 1 Na 0.00324269 -0.00119962 0.00075868
112 1 Na -0.00046748 0.00011900 -0.00394612
113 1 Na 0.00276546 0.00304671 -0.00206944
114 1 Na -0.00032793 -0.00362408 0.00353495
115 1 Na -0.00240046 0.00303586 -0.00243931
116 1 Na -0.00413834 0.00403674 -0.00039049
117 1 Na 0.00303841 -0.00317175 -0.00023440
118 1 Na -0.00300030 -0.00486161 0.00092172
119 1 Na 0.00375278 -0.00323517 0.00164567
120 1 Na -0.00037506 0.00376992 -0.00032379
121 1 Na -0.00067497 0.00062635 -0.00223136
122 1 Na 0.00408473 -0.00520917 -0.00114473
123 1 Na 0.00204546 0.00478634 -0.00149778
124 1 Na -0.00106666 -0.00381659 0.00329851
125 1 Na 0.00417703 0.00066469 0.00233450
126 1 Na 0.00221748 0.00024542 0.00169758
127 1 Na -0.00454953 -0.00012310 -0.00274546
128 1 Na -0.00076084 -0.00220054 0.00041325
SUM OF ATOMIC FORCES 0.00702685 0.01120243 0.04625494 0.04810812
Centre of mass motion (COM): x = 0.0000083730
y = 0.0000077337
z = 0.0000055135
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 29
TIME [fs] = 14.500000
CONSERVED QUANTITY [hartree] = -0.603736004207E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 247.52 255.75
ENERGY DRIFT PER ATOM [K] = 0.396643925562E+01 0.122240397203E+01
POTENTIAL ENERGY[hartree] = -0.603757807579E+04 -0.603757125351E+04
KINETIC ENERGY [hartree] = 0.210555288557E+00 0.202973032133E+00
TEMPERATURE [K] = 349.018 336.450
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4224
Total number of matrix elements: 342144
Average number of particle pairs: 66
Maximum number of particle pairs: 84
Average number of matrix element: 5346
Maximum number of matrix elements: 6804
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4032
Percentage non-zero blocks: 48.84
Average number of blocks per CPU: 63
Maximum number of blocks per CPU: 76
Average number of matrix elements per CPU: 5113
Maximum number of matrix elements per CPU: 6166
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398915881 0.0601084119
Core density on regular grids: 1151.9948838017 -0.0051161983
Total charge density on r-space grids: 0.0549922136
Total charge density g-space grids: 0.0549922136
1 Broy./Diag. 0.10E+00 4.7 0.02059004 -6037.5740464961 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398914987 0.0601085013
Core density on regular grids: 1151.9948838017 -0.0051161983
Total charge density on r-space grids: 0.0549923030
Total charge density g-space grids: 0.0549923030
2 Broy./Diag. 0.10E+00 6.8 0.00009933 -6037.5830606783 -9.01E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398907674 0.0601092326
Core density on regular grids: 1151.9948838017 -0.0051161983
Total charge density on r-space grids: 0.0549930344
Total charge density g-space grids: 0.0549930344
3 Broy./Diag. 0.10E+00 7.7 0.00077826 -6037.5783650192 4.70E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398907051 0.0601092949
Core density on regular grids: 1151.9948838017 -0.0051161983
Total charge density on r-space grids: 0.0549930966
Total charge density g-space grids: 0.0549930966
4 Broy./Diag. 0.10E+00 8.1 0.00011020 -6037.5766190591 1.75E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398906046 0.0601093954
Core density on regular grids: 1151.9948838017 -0.0051161983
Total charge density on r-space grids: 0.0549931971
Total charge density g-space grids: 0.0549931971
5 Broy./Diag. 0.10E+00 8.7 0.00023509 -6037.5762476351 3.71E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398906299 0.0601093701
Core density on regular grids: 1151.9948838017 -0.0051161983
Total charge density on r-space grids: 0.0549931718
Total charge density g-space grids: 0.0549931718
6 Broy./Diag. 0.10E+00 9.5 0.00010976 -6037.5766809395 -4.33E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398906830 0.0601093170
Core density on regular grids: 1151.9948838017 -0.0051161983
Total charge density on r-space grids: 0.0549931188
Total charge density g-space grids: 0.0549931188
7 Broy./Diag. 0.10E+00 10.4 0.00019052 -6037.5776943885 -1.01E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398906866 0.0601093134
Core density on regular grids: 1151.9948838017 -0.0051161983
Total charge density on r-space grids: 0.0549931151
Total charge density g-space grids: 0.0549931151
8 Broy./Diag. 0.10E+00 11.5 0.00002275 -6037.5782416971 -5.47E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398906955 0.0601093045
Core density on regular grids: 1151.9948838017 -0.0051161983
Total charge density on r-space grids: 0.0549931062
Total charge density g-space grids: 0.0549931062
9 Broy./Diag. 0.10E+00 12.8 0.00007117 -6037.5781809316 6.08E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398906943 0.0601093057
Core density on regular grids: 1151.9948838017 -0.0051161983
Total charge density on r-space grids: 0.0549931074
Total charge density g-space grids: 0.0549931074
10 Broy./Diag. 0.10E+00 14.2 0.00000772 -6037.5782757864 -9.49E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398906889 0.0601093111
Core density on regular grids: 1151.9948838017 -0.0051161983
Total charge density on r-space grids: 0.0549931129
Total charge density g-space grids: 0.0549931129
11 Broy./Diag. 0.10E+00 14.3 0.00002895 -6037.5782688468 6.94E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398906879 0.0601093121
Core density on regular grids: 1151.9948838017 -0.0051161983
Total charge density on r-space grids: 0.0549931138
Total charge density g-space grids: 0.0549931138
12 Broy./Diag. 0.10E+00 14.2 0.00001269 -6037.5782827296 -1.39E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398906873 0.0601093127
Core density on regular grids: 1151.9948838017 -0.0051161983
Total charge density on r-space grids: 0.0549931144
Total charge density g-space grids: 0.0549931144
13 Broy./Diag. 0.10E+00 14.3 0.00001304 -6037.5782854443 -2.71E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398906885 0.0601093115
Core density on regular grids: 1151.9948838017 -0.0051161983
Total charge density on r-space grids: 0.0549931132
Total charge density g-space grids: 0.0549931132
14 Broy./Diag. 0.10E+00 14.6 0.00000601 -6037.5782838805 1.56E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398906895 0.0601093105
Core density on regular grids: 1151.9948838017 -0.0051161983
Total charge density on r-space grids: 0.0549931123
Total charge density g-space grids: 0.0549931123
15 Broy./Diag. 0.10E+00 14.2 0.00000495 -6037.5782753296 8.55E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398906893 0.0601093107
Core density on regular grids: 1151.9948838017 -0.0051161983
Total charge density on r-space grids: 0.0549931124
Total charge density g-space grids: 0.0549931124
16 Broy./Diag. 0.10E+00 14.3 0.00000112 -6037.5782652228 1.01E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398906889 0.0601093111
Core density on regular grids: 1151.9948838017 -0.0051161983
Total charge density on r-space grids: 0.0549931128
Total charge density g-space grids: 0.0549931128
17 Broy./Diag. 0.10E+00 14.2 0.00000285 -6037.5782560890 9.13E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398906889 0.0601093111
Core density on regular grids: 1151.9948838017 -0.0051161983
Total charge density on r-space grids: 0.0549931128
Total charge density g-space grids: 0.0549931128
18 Broy./Diag. 0.10E+00 14.2 0.00000018 -6037.5782499349 6.15E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398906887 0.0601093113
Core density on regular grids: 1151.9948838017 -0.0051161983
Total charge density on r-space grids: 0.0549931130
Total charge density g-space grids: 0.0549931130
19 Broy./Diag. 0.10E+00 14.2 0.00000101 -6037.5782504949 -5.60E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398906887 0.0601093113
Core density on regular grids: 1151.9948838017 -0.0051161983
Total charge density on r-space grids: 0.0549931130
Total charge density g-space grids: 0.0549931130
20 Broy./Diag. 0.10E+00 14.2 0.00000009 -6037.5782491805 1.31E-06
*** SCF run converged in 20 steps ***
Electronic density on regular grids: -1151.9398906887 0.0601093113
Core density on regular grids: 1151.9948838017 -0.0051161983
Total charge density on r-space grids: 0.0549931130
Total charge density g-space grids: 0.0549931130
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.75189826998667
Hartree energy: 3418.76912164166606
Exchange-correlation energy: -901.44902012886450
Electronic entropic energy: -0.01950407524728
Fermi energy: 0.04213762259435
Total energy: -6037.57824918046845
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.996610 0.003390
2 Na 1 9.003885 -0.003885
3 Na 1 8.999680 0.000320
4 Na 1 9.013915 -0.013915
5 Na 1 8.980782 0.019218
6 Na 1 9.007053 -0.007053
7 Na 1 8.991758 0.008242
8 Na 1 9.005939 -0.005939
9 Na 1 8.998086 0.001914
10 Na 1 9.008107 -0.008107
11 Na 1 8.986121 0.013879
12 Na 1 9.003404 -0.003404
13 Na 1 9.004750 -0.004750
14 Na 1 8.995627 0.004373
15 Na 1 9.004992 -0.004992
16 Na 1 8.990277 0.009723
17 Na 1 8.974154 0.025846
18 Na 1 9.010096 -0.010096
19 Na 1 8.999161 0.000839
20 Na 1 8.999184 0.000816
21 Na 1 8.993157 0.006843
22 Na 1 9.001357 -0.001357
23 Na 1 8.999117 0.000883
24 Na 1 8.998864 0.001136
25 Na 1 9.000912 -0.000912
26 Na 1 9.009612 -0.009612
27 Na 1 8.993105 0.006895
28 Na 1 9.002005 -0.002005
29 Na 1 8.996523 0.003477
30 Na 1 9.000460 -0.000460
31 Na 1 8.997322 0.002678
32 Na 1 8.999820 0.000180
33 Na 1 8.993739 0.006261
34 Na 1 9.000490 -0.000490
35 Na 1 8.990855 0.009145
36 Na 1 9.002137 -0.002137
37 Na 1 8.998532 0.001468
38 Na 1 9.004410 -0.004410
39 Na 1 9.009975 -0.009975
40 Na 1 9.006222 -0.006222
41 Na 1 8.993936 0.006064
42 Na 1 9.008597 -0.008597
43 Na 1 9.003826 -0.003826
44 Na 1 9.003559 -0.003559
45 Na 1 8.984956 0.015044
46 Na 1 9.007592 -0.007592
47 Na 1 8.989418 0.010582
48 Na 1 9.007977 -0.007977
49 Na 1 9.005221 -0.005221
50 Na 1 8.997604 0.002396
51 Na 1 9.009461 -0.009461
52 Na 1 9.003393 -0.003393
53 Na 1 9.003068 -0.003068
54 Na 1 8.999387 0.000613
55 Na 1 8.999087 0.000913
56 Na 1 8.998447 0.001553
57 Na 1 8.999583 0.000417
58 Na 1 8.992056 0.007944
59 Na 1 8.987198 0.012802
60 Na 1 9.008086 -0.008086
61 Na 1 9.001431 -0.001431
62 Na 1 8.999359 0.000641
63 Na 1 9.004781 -0.004781
64 Na 1 8.999785 0.000215
65 Na 1 9.000139 -0.000139
66 Na 1 9.002627 -0.002627
67 Na 1 8.999476 0.000524
68 Na 1 9.003174 -0.003174
69 Na 1 8.999512 0.000488
70 Na 1 9.002930 -0.002930
71 Na 1 9.004077 -0.004077
72 Na 1 9.000841 -0.000841
73 Na 1 8.988903 0.011097
74 Na 1 9.014527 -0.014527
75 Na 1 8.990384 0.009616
76 Na 1 9.010372 -0.010372
77 Na 1 8.984638 0.015362
78 Na 1 9.005666 -0.005666
79 Na 1 8.998242 0.001758
80 Na 1 9.008510 -0.008510
81 Na 1 8.987975 0.012025
82 Na 1 8.991094 0.008906
83 Na 1 8.997774 0.002226
84 Na 1 9.005154 -0.005154
85 Na 1 8.997022 0.002978
86 Na 1 9.001681 -0.001681
87 Na 1 9.001515 -0.001515
88 Na 1 9.002897 -0.002897
89 Na 1 9.006138 -0.006138
90 Na 1 9.001286 -0.001286
91 Na 1 9.002179 -0.002179
92 Na 1 9.004786 -0.004786
93 Na 1 8.986666 0.013334
94 Na 1 9.004033 -0.004033
95 Na 1 8.990952 0.009048
96 Na 1 8.994704 0.005296
97 Na 1 9.009522 -0.009522
98 Na 1 9.005470 -0.005470
99 Na 1 8.992712 0.007288
100 Na 1 9.001850 -0.001850
101 Na 1 8.997704 0.002296
102 Na 1 9.003779 -0.003779
103 Na 1 8.997633 0.002367
104 Na 1 8.996419 0.003581
105 Na 1 8.991123 0.008877
106 Na 1 9.011376 -0.011376
107 Na 1 9.007417 -0.007417
108 Na 1 9.006085 -0.006085
109 Na 1 8.995390 0.004610
110 Na 1 8.998325 0.001675
111 Na 1 9.011829 -0.011829
112 Na 1 8.995487 0.004513
113 Na 1 8.994206 0.005794
114 Na 1 9.011147 -0.011147
115 Na 1 8.980075 0.019925
116 Na 1 9.006463 -0.006463
117 Na 1 9.001829 -0.001829
118 Na 1 9.001079 -0.001079
119 Na 1 9.003521 -0.003521
120 Na 1 9.002718 -0.002718
121 Na 1 8.990194 0.009806
122 Na 1 9.003846 -0.003846
123 Na 1 9.002980 -0.002980
124 Na 1 9.006149 -0.006149
125 Na 1 9.002162 -0.002162
126 Na 1 8.997706 0.002294
127 Na 1 9.007397 -0.007397
128 Na 1 8.996529 0.003471
# Total charge 1152.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.006 -0.006
2 Na 1 9.000 9.002 -0.002
3 Na 1 9.000 9.003 -0.003
4 Na 1 9.000 9.004 -0.004
5 Na 1 9.000 9.007 -0.007
6 Na 1 9.000 9.004 -0.004
7 Na 1 9.000 9.007 -0.007
8 Na 1 9.000 9.003 -0.003
9 Na 1 9.000 9.005 -0.005
10 Na 1 9.000 9.004 -0.004
11 Na 1 9.000 9.000 0.000
12 Na 1 9.000 9.002 -0.002
13 Na 1 9.000 9.003 -0.003
14 Na 1 9.000 9.006 -0.006
15 Na 1 9.000 9.003 -0.003
16 Na 1 9.000 9.004 -0.004
17 Na 1 9.000 9.006 -0.006
18 Na 1 9.000 9.003 -0.003
19 Na 1 9.000 9.004 -0.004
20 Na 1 9.000 9.004 -0.004
21 Na 1 9.000 9.003 -0.003
22 Na 1 9.000 9.006 -0.006
23 Na 1 9.000 9.007 -0.007
24 Na 1 9.000 9.003 -0.003
25 Na 1 9.000 9.006 -0.006
26 Na 1 9.000 9.003 -0.003
27 Na 1 9.000 9.004 -0.004
28 Na 1 9.000 9.004 -0.004
29 Na 1 9.000 9.004 -0.004
30 Na 1 9.000 9.005 -0.005
31 Na 1 9.000 9.005 -0.005
32 Na 1 9.000 9.003 -0.003
33 Na 1 9.000 9.005 -0.005
34 Na 1 9.000 9.007 -0.007
35 Na 1 9.000 9.005 -0.005
36 Na 1 9.000 9.003 -0.003
37 Na 1 9.000 9.005 -0.005
38 Na 1 9.000 9.004 -0.004
39 Na 1 9.000 9.002 -0.002
40 Na 1 9.000 9.005 -0.005
41 Na 1 9.000 9.003 -0.003
42 Na 1 9.000 9.003 -0.003
43 Na 1 9.000 9.002 -0.002
44 Na 1 9.000 9.002 -0.002
45 Na 1 9.000 9.004 -0.004
46 Na 1 9.000 9.004 -0.004
47 Na 1 9.000 9.002 -0.002
48 Na 1 9.000 9.001 -0.001
49 Na 1 9.000 9.006 -0.006
50 Na 1 9.000 9.003 -0.003
51 Na 1 9.000 9.001 -0.001
52 Na 1 9.000 9.005 -0.005
53 Na 1 9.000 9.003 -0.003
54 Na 1 9.000 9.004 -0.004
55 Na 1 9.000 9.004 -0.004
56 Na 1 9.000 9.002 -0.002
57 Na 1 9.000 8.999 0.001
58 Na 1 9.000 9.005 -0.005
59 Na 1 9.000 9.002 -0.002
60 Na 1 9.000 9.004 -0.004
61 Na 1 9.000 9.003 -0.003
62 Na 1 9.000 9.000 -0.000
63 Na 1 9.000 9.001 -0.001
64 Na 1 9.000 9.005 -0.005
65 Na 1 9.000 9.006 -0.006
66 Na 1 9.000 9.002 -0.002
67 Na 1 9.000 9.005 -0.005
68 Na 1 9.000 9.004 -0.004
69 Na 1 9.000 9.005 -0.005
70 Na 1 9.000 9.004 -0.004
71 Na 1 9.000 9.004 -0.004
72 Na 1 9.000 9.002 -0.002
73 Na 1 9.000 9.001 -0.001
74 Na 1 9.000 9.004 -0.004
75 Na 1 9.000 9.002 -0.002
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.006 -0.006
78 Na 1 9.000 9.003 -0.003
79 Na 1 9.000 9.004 -0.004
80 Na 1 9.000 9.000 -0.000
81 Na 1 9.000 9.008 -0.008
82 Na 1 9.000 9.005 -0.005
83 Na 1 9.000 9.006 -0.006
84 Na 1 9.000 9.002 -0.002
85 Na 1 9.000 9.005 -0.005
86 Na 1 9.000 9.004 -0.004
87 Na 1 9.000 9.004 -0.004
88 Na 1 9.000 9.004 -0.004
89 Na 1 9.000 9.006 -0.006
90 Na 1 9.000 9.003 -0.003
91 Na 1 9.000 9.004 -0.004
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.004 -0.004
94 Na 1 9.000 9.003 -0.003
95 Na 1 9.000 9.003 -0.003
96 Na 1 9.000 9.005 -0.005
97 Na 1 9.000 9.002 -0.002
98 Na 1 9.000 9.004 -0.004
99 Na 1 9.000 9.004 -0.004
100 Na 1 9.000 9.002 -0.002
101 Na 1 9.000 9.006 -0.006
102 Na 1 9.000 9.002 -0.002
103 Na 1 9.000 9.003 -0.003
104 Na 1 9.000 9.004 -0.004
105 Na 1 9.000 9.001 -0.001
106 Na 1 9.000 9.006 -0.006
107 Na 1 9.000 9.003 -0.003
108 Na 1 9.000 9.003 -0.003
109 Na 1 9.000 9.005 -0.005
110 Na 1 9.000 9.004 -0.004
111 Na 1 9.000 9.001 -0.001
112 Na 1 9.000 9.003 -0.003
113 Na 1 9.000 9.006 -0.006
114 Na 1 9.000 9.005 -0.005
115 Na 1 9.000 9.002 -0.002
116 Na 1 9.000 9.004 -0.004
117 Na 1 9.000 9.001 -0.001
118 Na 1 9.000 9.004 -0.004
119 Na 1 9.000 9.003 -0.003
120 Na 1 9.000 9.003 -0.003
121 Na 1 9.000 9.001 -0.001
122 Na 1 9.000 9.002 -0.002
123 Na 1 9.000 9.002 -0.002
124 Na 1 9.000 9.003 -0.003
125 Na 1 9.000 9.003 -0.003
126 Na 1 9.000 9.003 -0.003
127 Na 1 9.000 9.001 -0.001
128 Na 1 9.000 9.004 -0.004
Total Charge -0.458
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398906888 0.0601093112
Core density on regular grids: 1151.9948838017 -0.0051161983
Total charge density on r-space grids: 0.0549931129
Total charge density g-space grids: 0.0549931129
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.578249848071209
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na -0.00151224 -0.00475407 -0.00075836
2 1 Na -0.00162411 -0.00003702 0.00023239
3 1 Na 0.00111918 0.00321374 -0.00362775
4 1 Na 0.00331892 -0.00011653 -0.00409337
5 1 Na 0.00576646 0.00276877 0.00035013
6 1 Na -0.00311847 0.00286931 -0.00083516
7 1 Na 0.00270510 0.00225061 0.00478082
8 1 Na 0.00173361 -0.00249732 0.00223450
9 1 Na -0.00242073 0.00407679 -0.00443770
10 1 Na -0.00144038 0.00316108 0.00168447
11 1 Na 0.00123476 -0.00279746 0.00358142
12 1 Na -0.00350122 -0.00038278 0.00053177
13 1 Na 0.00287377 -0.00101502 -0.00170603
14 1 Na 0.00337371 -0.00237237 0.00358181
15 1 Na -0.00175146 -0.00387702 0.00248501
16 1 Na 0.00381098 -0.00313602 -0.00089123
17 1 Na -0.00160965 0.00100497 0.00191263
18 1 Na -0.00061294 -0.00130886 -0.00124157
19 1 Na -0.00209293 0.00210902 -0.00158890
20 1 Na 0.00255887 0.00412055 -0.00170550
21 1 Na -0.00280615 0.00306026 0.00298647
22 1 Na -0.00293353 0.00256664 -0.00008622
23 1 Na -0.00070028 0.00179735 0.00117842
24 1 Na 0.00340885 -0.00283749 0.00123405
25 1 Na -0.00310592 0.00540783 0.00286432
26 1 Na -0.00114798 0.00292266 0.00021429
27 1 Na -0.00179754 0.00156938 -0.00164740
28 1 Na -0.00082161 0.00209721 0.00200824
29 1 Na 0.00294611 0.00450570 -0.00261273
30 1 Na -0.00181563 0.00248314 -0.00065967
31 1 Na -0.00203675 0.00017789 0.00374143
32 1 Na 0.00295026 -0.00244227 0.00273065
33 1 Na 0.00293646 0.00112752 0.00163344
34 1 Na -0.00036893 -0.00485087 0.00357826
35 1 Na 0.00540408 -0.00464425 0.00314317
36 1 Na -0.00164017 -0.00261040 0.00129079
37 1 Na 0.00329444 0.00462807 0.00124091
38 1 Na 0.00049820 -0.00383065 -0.00276954
39 1 Na 0.00228415 -0.00105752 0.00290181
40 1 Na 0.00097810 0.00329806 0.00077276
41 1 Na 0.00086824 0.00088576 0.00187316
42 1 Na 0.00119230 -0.00307222 0.00136723
43 1 Na 0.00209538 0.00026908 0.00088381
44 1 Na 0.00027582 0.00218764 0.00381309
45 1 Na 0.00257471 0.00142794 0.00401153
46 1 Na -0.00147052 0.00117629 -0.00428794
47 1 Na -0.00307908 0.00010775 -0.00321767
48 1 Na -0.00163835 -0.00026475 0.00242239
49 1 Na 0.00146877 -0.00181931 0.00061030
50 1 Na -0.00271335 0.00111931 -0.00062430
51 1 Na -0.00233828 0.00280305 0.00315636
52 1 Na 0.00192991 -0.00344342 0.00190691
53 1 Na -0.00231035 0.00232544 0.00382304
54 1 Na 0.00202360 0.00165407 0.00022846
55 1 Na 0.00105986 -0.00174163 0.00253536
56 1 Na 0.00529158 -0.00474666 -0.00451812
57 1 Na 0.00088640 0.00422558 0.00254516
58 1 Na -0.00359622 0.00085079 -0.00004835
59 1 Na 0.00093208 0.00293222 -0.00039917
60 1 Na -0.00050521 0.00013622 -0.00020538
61 1 Na 0.00154426 -0.00388507 0.00299904
62 1 Na -0.00178299 -0.00330560 0.00117150
63 1 Na -0.00192670 0.00024440 -0.00032934
64 1 Na 0.00366941 0.00426209 -0.00478912
65 1 Na -0.00491095 0.00401613 0.00013291
66 1 Na 0.00170276 0.00383830 0.00027699
67 1 Na 0.00374922 -0.00413463 0.00113171
68 1 Na 0.00050853 -0.00412345 -0.00132949
69 1 Na -0.00143233 0.00054693 0.00094650
70 1 Na 0.00312724 -0.00061837 -0.00097656
71 1 Na -0.00394600 0.00371487 0.00089297
72 1 Na 0.00387383 -0.00496633 0.00146212
73 1 Na -0.00272431 0.00313982 -0.00283672
74 1 Na 0.00194441 -0.00133105 0.00395278
75 1 Na 0.00475049 0.00231743 0.00111931
76 1 Na 0.00345184 0.00323052 0.00035815
77 1 Na -0.00391895 0.00078737 -0.00519357
78 1 Na 0.00138381 0.00129770 0.00056571
79 1 Na -0.00078047 -0.00130468 -0.00236122
80 1 Na 0.00070585 0.00350706 0.00140831
81 1 Na 0.00137276 0.00484705 0.00490603
82 1 Na -0.00461826 -0.00157439 -0.00426099
83 1 Na -0.00368569 0.00291637 0.00293775
84 1 Na 0.00148192 0.00113872 -0.00517459
85 1 Na -0.00318585 0.00011015 0.00139162
86 1 Na -0.00102125 -0.00190816 0.00313988
87 1 Na 0.00404372 -0.00153812 0.00395380
88 1 Na -0.00553900 0.00309117 -0.00297357
89 1 Na -0.00269784 0.00161778 -0.00325206
90 1 Na -0.00207703 -0.00246727 -0.00085543
91 1 Na 0.00289510 0.00227593 -0.00271875
92 1 Na -0.00231959 0.00119216 0.00169106
93 1 Na 0.00049420 0.00245940 -0.00375915
94 1 Na -0.00138015 -0.00384290 -0.00461249
95 1 Na -0.00271884 0.00084257 0.00014803
96 1 Na -0.00039418 0.00017395 -0.00303694
97 1 Na -0.00414527 -0.00170875 0.00115363
98 1 Na -0.00060710 -0.00449801 -0.00515562
99 1 Na 0.00359413 -0.00261074 0.00298371
100 1 Na 0.00218390 -0.00490918 0.00118417
101 1 Na -0.00251714 0.00465336 0.00060721
102 1 Na 0.00304832 0.00312984 -0.00044775
103 1 Na 0.00037783 -0.00260450 -0.00035886
104 1 Na 0.00012818 -0.00017154 0.00266287
105 1 Na -0.00483687 0.00388356 0.00226022
106 1 Na 0.00218378 -0.00165433 -0.00158888
107 1 Na 0.00385920 -0.00349747 -0.00054492
108 1 Na 0.00121680 0.00296423 -0.00296425
109 1 Na 0.00469536 0.00251635 -0.00410666
110 1 Na 0.00153879 0.00054596 0.00184042
111 1 Na 0.00285247 -0.00068430 0.00100859
112 1 Na -0.00100846 -0.00041240 -0.00423590
113 1 Na 0.00371637 0.00332670 -0.00198076
114 1 Na -0.00052660 -0.00345810 0.00311819
115 1 Na -0.00158640 0.00259833 -0.00163438
116 1 Na -0.00445657 0.00395821 0.00020052
117 1 Na 0.00283495 -0.00274843 0.00000564
118 1 Na -0.00325009 0.00484508 0.00072050
119 1 Na 0.00365415 -0.00356249 0.00230926
120 1 Na -0.00093732 0.00413356 -0.00053026
121 1 Na -0.00087355 0.00086176 -0.00250239
122 1 Na 0.00390196 -0.00481446 -0.00138185
123 1 Na 0.00187141 -0.00438369 -0.00129270
124 1 Na -0.00131188 0.00540097 0.00369103
125 1 Na 0.00448464 0.00046425 0.00264854
126 1 Na 0.00180968 0.00046237 0.00125201
127 1 Na -0.00411849 0.00048850 -0.00225350
128 1 Na -0.00096488 -0.00206299 0.00020449
SUM OF ATOMIC FORCES 0.02373491 0.04068132 0.02310724 0.05246199
Centre of mass motion (COM): x = 0.0000083914
y = 0.0000077959
z = 0.0000056203
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 30
TIME [fs] = 15.000000
CONSERVED QUANTITY [hartree] = -0.603735989713E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 247.90 255.49
ENERGY DRIFT PER ATOM [K] = 0.432400420798E+01 0.132579064656E+01
POTENTIAL ENERGY[hartree] = -0.603757824985E+04 -0.603757148672E+04
KINETIC ENERGY [hartree] = 0.208820993496E+00 0.203167964178E+00
TEMPERATURE [K] = 346.144 336.773
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4226
Total number of matrix elements: 342306
Average number of particle pairs: 67
Maximum number of particle pairs: 85
Average number of matrix element: 5349
Maximum number of matrix elements: 6885
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4034
Percentage non-zero blocks: 48.86
Average number of blocks per CPU: 64
Maximum number of blocks per CPU: 77
Average number of matrix elements per CPU: 5116
Maximum number of matrix elements per CPU: 6247
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400093446 0.0599906554
Core density on regular grids: 1151.9948809865 -0.0051190135
Total charge density on r-space grids: 0.0548716419
Total charge density g-space grids: 0.0548716419
1 Broy./Diag. 0.10E+00 4.7 0.02003273 -6037.5726534993 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400091889 0.0599908111
Core density on regular grids: 1151.9948809865 -0.0051190135
Total charge density on r-space grids: 0.0548717976
Total charge density g-space grids: 0.0548717976
2 Broy./Diag. 0.10E+00 6.8 0.00013304 -6037.5743153026 -1.66E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400081044 0.0599918956
Core density on regular grids: 1151.9948809865 -0.0051190135
Total charge density on r-space grids: 0.0548728821
Total charge density g-space grids: 0.0548728821
3 Broy./Diag. 0.10E+00 7.7 0.00085773 -6037.5744416920 -1.26E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400078915 0.0599921085
Core density on regular grids: 1151.9948809865 -0.0051190135
Total charge density on r-space grids: 0.0548730951
Total charge density g-space grids: 0.0548730951
4 Broy./Diag. 0.10E+00 8.1 0.00023676 -6037.5748520999 -4.10E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400076322 0.0599923678
Core density on regular grids: 1151.9948809865 -0.0051190135
Total charge density on r-space grids: 0.0548733543
Total charge density g-space grids: 0.0548733543
5 Broy./Diag. 0.10E+00 8.8 0.00034351 -6037.5752573052 -4.05E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400076787 0.0599923213
Core density on regular grids: 1151.9948809865 -0.0051190135
Total charge density on r-space grids: 0.0548733079
Total charge density g-space grids: 0.0548733079
6 Broy./Diag. 0.10E+00 9.5 0.00012626 -6037.5757587410 -5.01E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400078177 0.0599921823
Core density on regular grids: 1151.9948809865 -0.0051190135
Total charge density on r-space grids: 0.0548731688
Total charge density g-space grids: 0.0548731688
7 Broy./Diag. 0.10E+00 10.4 0.00031005 -6037.5763800212 -6.21E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400078209 0.0599921791
Core density on regular grids: 1151.9948809865 -0.0051190135
Total charge density on r-space grids: 0.0548731656
Total charge density g-space grids: 0.0548731656
8 Broy./Diag. 0.10E+00 11.5 0.00002194 -6037.5770442335 -6.64E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400078243 0.0599921757
Core density on regular grids: 1151.9948809865 -0.0051190135
Total charge density on r-space grids: 0.0548731622
Total charge density g-space grids: 0.0548731622
9 Broy./Diag. 0.10E+00 12.8 0.00008066 -6037.5771254894 -8.13E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400078210 0.0599921790
Core density on regular grids: 1151.9948809865 -0.0051190135
Total charge density on r-space grids: 0.0548731655
Total charge density g-space grids: 0.0548731655
10 Broy./Diag. 0.10E+00 14.2 0.00001097 -6037.5772643415 -1.39E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400078112 0.0599921888
Core density on regular grids: 1151.9948809865 -0.0051190135
Total charge density on r-space grids: 0.0548731753
Total charge density g-space grids: 0.0548731753
11 Broy./Diag. 0.10E+00 14.2 0.00002783 -6037.5772610018 3.34E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400078086 0.0599921914
Core density on regular grids: 1151.9948809865 -0.0051190135
Total charge density on r-space grids: 0.0548731779
Total charge density g-space grids: 0.0548731779
12 Broy./Diag. 0.10E+00 14.2 0.00001351 -6037.5772533427 7.66E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400078074 0.0599921926
Core density on regular grids: 1151.9948809865 -0.0051190135
Total charge density on r-space grids: 0.0548731791
Total charge density g-space grids: 0.0548731791
13 Broy./Diag. 0.10E+00 14.2 0.00000960 -6037.5772365316 1.68E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400078100 0.0599921900
Core density on regular grids: 1151.9948809865 -0.0051190135
Total charge density on r-space grids: 0.0548731766
Total charge density g-space grids: 0.0548731766
14 Broy./Diag. 0.10E+00 14.2 0.00000728 -6037.5772223207 1.42E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400078124 0.0599921876
Core density on regular grids: 1151.9948809865 -0.0051190135
Total charge density on r-space grids: 0.0548731742
Total charge density g-space grids: 0.0548731742
15 Broy./Diag. 0.10E+00 14.2 0.00000743 -6037.5772044352 1.79E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400078120 0.0599921880
Core density on regular grids: 1151.9948809865 -0.0051190135
Total charge density on r-space grids: 0.0548731745
Total charge density g-space grids: 0.0548731745
16 Broy./Diag. 0.10E+00 14.3 0.00000126 -6037.5771891217 1.53E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400078106 0.0599921894
Core density on regular grids: 1151.9948809865 -0.0051190135
Total charge density on r-space grids: 0.0548731760
Total charge density g-space grids: 0.0548731760
17 Broy./Diag. 0.10E+00 14.2 0.00000358 -6037.5771841742 4.95E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400078105 0.0599921895
Core density on regular grids: 1151.9948809865 -0.0051190135
Total charge density on r-space grids: 0.0548731760
Total charge density g-space grids: 0.0548731760
18 Broy./Diag. 0.10E+00 14.2 0.00000019 -6037.5771784709 5.70E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400078105 0.0599921895
Core density on regular grids: 1151.9948809865 -0.0051190135
Total charge density on r-space grids: 0.0548731760
Total charge density g-space grids: 0.0548731760
19 Broy./Diag. 0.10E+00 14.2 0.00000106 -6037.5771775148 9.56E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400078106 0.0599921894
Core density on regular grids: 1151.9948809865 -0.0051190135
Total charge density on r-space grids: 0.0548731760
Total charge density g-space grids: 0.0548731760
20 Broy./Diag. 0.10E+00 14.2 0.00000022 -6037.5771762399 1.27E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400078106 0.0599921894
Core density on regular grids: 1151.9948809865 -0.0051190135
Total charge density on r-space grids: 0.0548731759
Total charge density g-space grids: 0.0548731759
21 Broy./Diag. 0.10E+00 14.2 0.00000033 -6037.5771764985 -2.59E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400078107 0.0599921893
Core density on regular grids: 1151.9948809865 -0.0051190135
Total charge density on r-space grids: 0.0548731759
Total charge density g-space grids: 0.0548731759
22 Broy./Diag. 0.10E+00 14.2 0.00000018 -6037.5771769019 -4.03E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400078107 0.0599921893
Core density on regular grids: 1151.9948809865 -0.0051190135
Total charge density on r-space grids: 0.0548731759
Total charge density g-space grids: 0.0548731759
23 Broy./Diag. 0.10E+00 14.2 0.00000013 -6037.5771774475 -5.46E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400078107 0.0599921893
Core density on regular grids: 1151.9948809865 -0.0051190135
Total charge density on r-space grids: 0.0548731759
Total charge density g-space grids: 0.0548731759
24 Broy./Diag. 0.10E+00 14.2 0.00000004 -6037.5771776474 -2.00E-07
*** SCF run converged in 24 steps ***
Electronic density on regular grids: -1151.9400078107 0.0599921893
Core density on regular grids: 1151.9948809865 -0.0051190135
Total charge density on r-space grids: 0.0548731759
Total charge density g-space grids: 0.0548731759
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.75653469050530
Hartree energy: 3418.76663145129851
Exchange-correlation energy: -901.45015572992611
Electronic entropic energy: -0.01944317399838
Fermi energy: 0.04211922541166
Total energy: -6037.57717764739118
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.996229 0.003771
2 Na 1 9.003273 -0.003273
3 Na 1 9.000903 -0.000903
4 Na 1 9.015548 -0.015548
5 Na 1 8.968175 0.031825
6 Na 1 9.008448 -0.008448
7 Na 1 8.993113 0.006887
8 Na 1 9.006104 -0.006104
9 Na 1 8.998158 0.001842
10 Na 1 9.008203 -0.008203
11 Na 1 8.985181 0.014819
12 Na 1 9.003364 -0.003364
13 Na 1 9.004563 -0.004563
14 Na 1 8.995263 0.004737
15 Na 1 9.004641 -0.004641
16 Na 1 8.990221 0.009779
17 Na 1 8.978476 0.021524
18 Na 1 9.009781 -0.009781
19 Na 1 8.998900 0.001100
20 Na 1 8.999653 0.000347
21 Na 1 8.993278 0.006722
22 Na 1 9.002447 -0.002447
23 Na 1 8.998976 0.001024
24 Na 1 8.993336 0.006664
25 Na 1 9.000879 -0.000879
26 Na 1 9.010260 -0.010260
27 Na 1 8.993328 0.006672
28 Na 1 9.007846 -0.007846
29 Na 1 8.993097 0.006903
30 Na 1 9.006861 -0.006861
31 Na 1 8.997632 0.002368
32 Na 1 8.999964 0.000036
33 Na 1 8.994234 0.005766
34 Na 1 9.000213 -0.000213
35 Na 1 8.990456 0.009544
36 Na 1 9.002214 -0.002214
37 Na 1 8.995930 0.004070
38 Na 1 9.006188 -0.006188
39 Na 1 9.009354 -0.009354
40 Na 1 9.005859 -0.005859
41 Na 1 8.993172 0.006828
42 Na 1 9.008916 -0.008916
43 Na 1 9.003619 -0.003619
44 Na 1 9.005520 -0.005520
45 Na 1 8.984930 0.015070
46 Na 1 9.008437 -0.008437
47 Na 1 8.988848 0.011152
48 Na 1 9.010022 -0.010022
49 Na 1 9.006311 -0.006311
50 Na 1 8.997150 0.002850
51 Na 1 9.010091 -0.010091
52 Na 1 9.003536 -0.003536
53 Na 1 9.003697 -0.003697
54 Na 1 9.001112 -0.001112
55 Na 1 8.998999 0.001001
56 Na 1 8.999184 0.000816
57 Na 1 8.999501 0.000499
58 Na 1 8.988854 0.011146
59 Na 1 8.989581 0.010419
60 Na 1 9.008603 -0.008603
61 Na 1 8.989385 0.010615
62 Na 1 8.999860 0.000140
63 Na 1 9.008052 -0.008052
64 Na 1 8.999273 0.000727
65 Na 1 9.000312 -0.000312
66 Na 1 9.003587 -0.003587
67 Na 1 8.999600 0.000400
68 Na 1 9.000344 -0.000344
69 Na 1 9.000707 -0.000707
70 Na 1 8.992104 0.007896
71 Na 1 9.005640 -0.005640
72 Na 1 9.000747 -0.000747
73 Na 1 8.988758 0.011242
74 Na 1 9.014895 -0.014895
75 Na 1 8.991080 0.008920
76 Na 1 8.998927 0.001073
77 Na 1 8.989410 0.010590
78 Na 1 9.004302 -0.004302
79 Na 1 8.999223 0.000777
80 Na 1 9.010184 -0.010184
81 Na 1 8.989034 0.010966
82 Na 1 8.995590 0.004410
83 Na 1 8.998928 0.001072
84 Na 1 9.004660 -0.004660
85 Na 1 8.999346 0.000654
86 Na 1 9.009086 -0.009086
87 Na 1 8.988997 0.011003
88 Na 1 9.009264 -0.009264
89 Na 1 9.005607 -0.005607
90 Na 1 9.000934 -0.000934
91 Na 1 9.005068 -0.005068
92 Na 1 9.004836 -0.004836
93 Na 1 8.986461 0.013539
94 Na 1 9.005070 -0.005070
95 Na 1 8.987989 0.012011
96 Na 1 8.994840 0.005160
97 Na 1 9.010414 -0.010414
98 Na 1 9.005717 -0.005717
99 Na 1 8.992599 0.007401
100 Na 1 9.002824 -0.002824
101 Na 1 8.998482 0.001518
102 Na 1 9.007081 -0.007081
103 Na 1 8.998311 0.001689
104 Na 1 8.996575 0.003425
105 Na 1 8.986233 0.013767
106 Na 1 9.011509 -0.011509
107 Na 1 9.008930 -0.008930
108 Na 1 9.008507 -0.008507
109 Na 1 9.000831 -0.000831
110 Na 1 8.997812 0.002188
111 Na 1 9.012651 -0.012651
112 Na 1 9.000316 -0.000316
113 Na 1 8.993594 0.006406
114 Na 1 9.010839 -0.010839
115 Na 1 8.976699 0.023301
116 Na 1 9.006684 -0.006684
117 Na 1 9.002723 -0.002723
118 Na 1 9.001916 -0.001916
119 Na 1 9.000142 -0.000142
120 Na 1 9.003707 -0.003707
121 Na 1 8.991514 0.008486
122 Na 1 9.003683 -0.003683
123 Na 1 9.002946 -0.002946
124 Na 1 9.007303 -0.007303
125 Na 1 9.004315 -0.004315
126 Na 1 8.999439 0.000561
127 Na 1 8.995868 0.004132
128 Na 1 8.997107 0.002893
# Total charge 1152.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.006 -0.006
2 Na 1 9.000 9.002 -0.002
3 Na 1 9.000 9.004 -0.004
4 Na 1 9.000 9.004 -0.004
5 Na 1 9.000 9.006 -0.006
6 Na 1 9.000 9.004 -0.004
7 Na 1 9.000 9.007 -0.007
8 Na 1 9.000 9.003 -0.003
9 Na 1 9.000 9.005 -0.005
10 Na 1 9.000 9.004 -0.004
11 Na 1 9.000 9.000 0.000
12 Na 1 9.000 9.002 -0.002
13 Na 1 9.000 9.003 -0.003
14 Na 1 9.000 9.005 -0.005
15 Na 1 9.000 9.003 -0.003
16 Na 1 9.000 9.004 -0.004
17 Na 1 9.000 9.006 -0.006
18 Na 1 9.000 9.003 -0.003
19 Na 1 9.000 9.004 -0.004
20 Na 1 9.000 9.004 -0.004
21 Na 1 9.000 9.003 -0.003
22 Na 1 9.000 9.006 -0.006
23 Na 1 9.000 9.008 -0.008
24 Na 1 9.000 9.002 -0.002
25 Na 1 9.000 9.005 -0.005
26 Na 1 9.000 9.003 -0.003
27 Na 1 9.000 9.004 -0.004
28 Na 1 9.000 9.004 -0.004
29 Na 1 9.000 9.004 -0.004
30 Na 1 9.000 9.005 -0.005
31 Na 1 9.000 9.005 -0.005
32 Na 1 9.000 9.003 -0.003
33 Na 1 9.000 9.005 -0.005
34 Na 1 9.000 9.007 -0.007
35 Na 1 9.000 9.005 -0.005
36 Na 1 9.000 9.003 -0.003
37 Na 1 9.000 9.005 -0.005
38 Na 1 9.000 9.004 -0.004
39 Na 1 9.000 9.001 -0.001
40 Na 1 9.000 9.005 -0.005
41 Na 1 9.000 9.003 -0.003
42 Na 1 9.000 9.003 -0.003
43 Na 1 9.000 9.002 -0.002
44 Na 1 9.000 9.002 -0.002
45 Na 1 9.000 9.004 -0.004
46 Na 1 9.000 9.004 -0.004
47 Na 1 9.000 9.002 -0.002
48 Na 1 9.000 9.001 -0.001
49 Na 1 9.000 9.006 -0.006
50 Na 1 9.000 9.003 -0.003
51 Na 1 9.000 9.001 -0.001
52 Na 1 9.000 9.005 -0.005
53 Na 1 9.000 9.004 -0.004
54 Na 1 9.000 9.004 -0.004
55 Na 1 9.000 9.004 -0.004
56 Na 1 9.000 9.002 -0.002
57 Na 1 9.000 8.999 0.001
58 Na 1 9.000 9.004 -0.004
59 Na 1 9.000 9.001 -0.001
60 Na 1 9.000 9.004 -0.004
61 Na 1 9.000 9.003 -0.003
62 Na 1 9.000 9.000 -0.000
63 Na 1 9.000 9.001 -0.001
64 Na 1 9.000 9.005 -0.005
65 Na 1 9.000 9.006 -0.006
66 Na 1 9.000 9.002 -0.002
67 Na 1 9.000 9.005 -0.005
68 Na 1 9.000 9.005 -0.005
69 Na 1 9.000 9.005 -0.005
70 Na 1 9.000 9.004 -0.004
71 Na 1 9.000 9.004 -0.004
72 Na 1 9.000 9.002 -0.002
73 Na 1 9.000 9.001 -0.001
74 Na 1 9.000 9.004 -0.004
75 Na 1 9.000 9.002 -0.002
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.006 -0.006
78 Na 1 9.000 9.003 -0.003
79 Na 1 9.000 9.004 -0.004
80 Na 1 9.000 9.000 0.000
81 Na 1 9.000 9.008 -0.008
82 Na 1 9.000 9.004 -0.004
83 Na 1 9.000 9.007 -0.007
84 Na 1 9.000 9.002 -0.002
85 Na 1 9.000 9.005 -0.005
86 Na 1 9.000 9.004 -0.004
87 Na 1 9.000 9.004 -0.004
88 Na 1 9.000 9.004 -0.004
89 Na 1 9.000 9.006 -0.006
90 Na 1 9.000 9.003 -0.003
91 Na 1 9.000 9.004 -0.004
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.004 -0.004
94 Na 1 9.000 9.004 -0.004
95 Na 1 9.000 9.003 -0.003
96 Na 1 9.000 9.005 -0.005
97 Na 1 9.000 9.002 -0.002
98 Na 1 9.000 9.004 -0.004
99 Na 1 9.000 9.004 -0.004
100 Na 1 9.000 9.002 -0.002
101 Na 1 9.000 9.006 -0.006
102 Na 1 9.000 9.002 -0.002
103 Na 1 9.000 9.003 -0.003
104 Na 1 9.000 9.004 -0.004
105 Na 1 9.000 9.001 -0.001
106 Na 1 9.000 9.007 -0.007
107 Na 1 9.000 9.003 -0.003
108 Na 1 9.000 9.003 -0.003
109 Na 1 9.000 9.005 -0.005
110 Na 1 9.000 9.004 -0.004
111 Na 1 9.000 9.001 -0.001
112 Na 1 9.000 9.003 -0.003
113 Na 1 9.000 9.006 -0.006
114 Na 1 9.000 9.005 -0.005
115 Na 1 9.000 9.001 -0.001
116 Na 1 9.000 9.004 -0.004
117 Na 1 9.000 9.001 -0.001
118 Na 1 9.000 9.004 -0.004
119 Na 1 9.000 9.003 -0.003
120 Na 1 9.000 9.003 -0.003
121 Na 1 9.000 9.001 -0.001
122 Na 1 9.000 9.002 -0.002
123 Na 1 9.000 9.002 -0.002
124 Na 1 9.000 9.003 -0.003
125 Na 1 9.000 9.003 -0.003
126 Na 1 9.000 9.003 -0.003
127 Na 1 9.000 9.001 -0.001
128 Na 1 9.000 9.004 -0.004
Total Charge -0.459
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400078107 0.0599921893
Core density on regular grids: 1151.9948809865 -0.0051190135
Total charge density on r-space grids: 0.0548731759
Total charge density g-space grids: 0.0548731759
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.577177898474474
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na -0.00207386 -0.00444928 -0.00056552
2 1 Na -0.00187281 0.00017908 0.00045847
3 1 Na 0.00132077 0.00345959 -0.00327286
4 1 Na 0.00253761 0.00047604 -0.00438116
5 1 Na 0.00461467 0.00338415 0.00015410
6 1 Na -0.00341440 0.00314403 -0.00138624
7 1 Na 0.00250427 0.00246433 0.00442358
8 1 Na 0.00127181 -0.00209885 0.00248139
9 1 Na -0.00188844 0.00359965 -0.00397002
10 1 Na -0.00124061 0.00246404 0.00185840
11 1 Na 0.00149156 -0.00346288 0.00393548
12 1 Na -0.00377328 -0.00018557 0.00003792
13 1 Na 0.00272162 -0.00125237 -0.00125646
14 1 Na 0.00361771 -0.00222306 0.00320954
15 1 Na -0.00150968 0.00495713 0.00228100
16 1 Na 0.00315808 -0.00339467 -0.00110969
17 1 Na -0.00150210 0.00144600 0.00167783
18 1 Na -0.00040001 -0.00152988 -0.00145059
19 1 Na -0.00228460 0.00195945 -0.00140498
20 1 Na 0.00280941 0.00382027 -0.00191880
21 1 Na -0.00301992 0.00290887 0.00224497
22 1 Na -0.00251528 0.00245954 0.00012085
23 1 Na -0.00024234 0.00162223 0.00135107
24 1 Na -0.00481080 -0.00222774 0.00090967
25 1 Na -0.00265579 0.00502709 0.00308021
26 1 Na -0.00062622 0.00259159 -0.00028312
27 1 Na -0.00206529 0.00215072 -0.00192085
28 1 Na -0.00105902 0.00194636 0.00184753
29 1 Na 0.00358817 0.00442877 -0.00284311
30 1 Na -0.00137657 0.00235587 -0.00044925
31 1 Na -0.00187748 -0.00036152 0.00342059
32 1 Na 0.00324555 -0.00265415 0.00234081
33 1 Na 0.00215807 0.00067476 0.00110633
34 1 Na -0.00060184 -0.00448585 0.00384691
35 1 Na 0.00466526 -0.00494029 0.00340034
36 1 Na -0.00120387 -0.00221053 0.00109462
37 1 Na 0.00397824 0.00423891 0.00159573
38 1 Na 0.00074071 0.00515079 -0.00303880
39 1 Na 0.00211575 -0.00082291 0.00278046
40 1 Na 0.00044548 0.00319288 0.00057652
41 1 Na 0.00068396 0.00072170 0.00241996
42 1 Na 0.00142353 -0.00271764 0.00160843
43 1 Na 0.00236959 0.00051821 0.00111437
44 1 Na 0.00008496 0.00243315 0.00369080
45 1 Na 0.00322198 0.00206017 0.00393458
46 1 Na -0.00124998 0.00143955 -0.00386681
47 1 Na -0.00325137 -0.00008207 -0.00251144
48 1 Na -0.00184077 -0.00076705 0.00224787
49 1 Na 0.00099983 -0.00163460 0.00083182
50 1 Na -0.00299431 0.00130298 -0.00086133
51 1 Na -0.00258662 0.00266757 0.00302465
52 1 Na 0.00144206 -0.00299546 0.00146787
53 1 Na -0.00247073 0.00160329 0.00346065
54 1 Na 0.00184510 0.00152983 -0.00001953
55 1 Na 0.00168458 -0.00154117 0.00319516
56 1 Na 0.00571040 -0.00430902 -0.00438986
57 1 Na 0.00041657 0.00415100 0.00281860
58 1 Na 0.00471012 0.00151743 -0.00071557
59 1 Na 0.00074921 0.00281796 -0.00090557
60 1 Na -0.00076153 0.00038082 0.00002421
61 1 Na 0.00223469 -0.00461931 0.00260741
62 1 Na -0.00198027 -0.00290141 0.00095431
63 1 Na -0.00171872 0.00008581 -0.00017442
64 1 Na 0.00329267 0.00464288 -0.00516367
65 1 Na -0.00449186 0.00356294 0.00071604
66 1 Na 0.00152401 0.00415203 -0.00019884
67 1 Na 0.00407966 -0.00449955 0.00064222
68 1 Na 0.00002463 -0.00444820 -0.00191684
69 1 Na -0.00164173 0.00037673 0.00076766
70 1 Na 0.00277553 -0.00125611 0.00027464
71 1 Na -0.00415481 0.00339445 -0.00001740
72 1 Na 0.00372184 -0.00459417 0.00168467
73 1 Na -0.00303952 0.00390284 -0.00317960
74 1 Na 0.00227165 -0.00193278 0.00437192
75 1 Na -0.00474874 0.00255447 0.00137118
76 1 Na 0.00381878 -0.00572277 0.00015980
77 1 Na -0.00341853 0.00135223 0.00418210
78 1 Na 0.00162871 0.00112939 0.00107513
79 1 Na -0.00098792 -0.00107949 -0.00197986
80 1 Na 0.00051196 0.00281484 0.00162145
81 1 Na 0.00158916 0.00440671 0.00412612
82 1 Na -0.00393371 -0.00170600 -0.00398656
83 1 Na -0.00358020 0.00347250 0.00286618
84 1 Na 0.00170170 0.00064941 0.00435312
85 1 Na -0.00285463 0.00032486 0.00162215
86 1 Na -0.00081593 -0.00213643 0.00279661
87 1 Na 0.00344645 -0.00255875 0.00379625
88 1 Na 0.00454664 0.00343807 -0.00323569
89 1 Na -0.00323437 0.00118771 -0.00294479
90 1 Na -0.00184935 -0.00267360 -0.00067772
91 1 Na 0.00322825 0.00200649 -0.00214242
92 1 Na -0.00254177 0.00102903 0.00153411
93 1 Na 0.00066928 0.00228517 -0.00303987
94 1 Na -0.00115302 -0.00406591 -0.00424884
95 1 Na -0.00232476 0.00064661 -0.00037873
96 1 Na -0.00059904 -0.00002577 -0.00293645
97 1 Na -0.00452126 -0.00203375 0.00075687
98 1 Na -0.00082688 -0.00475937 -0.00485444
99 1 Na 0.00350956 -0.00285646 0.00286462
100 1 Na 0.00207034 -0.00462512 0.00102081
101 1 Na -0.00209169 0.00497602 0.00088417
102 1 Na 0.00272314 0.00335424 -0.00025292
103 1 Na 0.00018182 -0.00223070 -0.00019924
104 1 Na -0.00008187 0.00006678 0.00253808
105 1 Na 0.00386876 0.00297081 0.00221763
106 1 Na 0.00285495 -0.00192019 -0.00206716
107 1 Na 0.00343214 -0.00278316 -0.00103344
108 1 Na 0.00180435 0.00257708 -0.00276837
109 1 Na 0.00462214 0.00234589 -0.00442629
110 1 Na 0.00109477 0.00077134 0.00142859
111 1 Na 0.00245888 -0.00022742 0.00121023
112 1 Na -0.00150343 -0.00088865 -0.00476093
113 1 Na 0.00485543 0.00373528 -0.00186278
114 1 Na -0.00072841 -0.00329624 0.00273760
115 1 Na -0.00044534 0.00174589 -0.00067703
116 1 Na 0.00523006 0.00384457 0.00076637
117 1 Na 0.00267144 -0.00240417 0.00022488
118 1 Na -0.00348040 0.00455275 0.00052079
119 1 Na 0.00352680 -0.00391257 0.00298314
120 1 Na -0.00161077 0.00454643 -0.00077805
121 1 Na -0.00109587 0.00110933 -0.00276298
122 1 Na 0.00374094 -0.00441422 -0.00159143
123 1 Na 0.00172874 -0.00392652 -0.00106926
124 1 Na -0.00146918 0.00468471 0.00391065
125 1 Na 0.00486345 0.00027390 0.00297222
126 1 Na 0.00137368 0.00066634 0.00083917
127 1 Na -0.00322952 0.00149765 -0.00180065
128 1 Na -0.00121276 -0.00190999 -0.00002911
SUM OF ATOMIC FORCES 0.04146783 0.04762465 0.03979488 0.07464128
Centre of mass motion (COM): x = 0.0000083224
y = 0.0000077843
z = 0.0000056105
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 31
TIME [fs] = 15.500000
CONSERVED QUANTITY [hartree] = -0.603735851775E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 304.10 257.06
ENERGY DRIFT PER ATOM [K] = 0.772690622856E+01 0.153227824598E+01
POTENTIAL ENERGY[hartree] = -0.603757717790E+04 -0.603757167031E+04
KINETIC ENERGY [hartree] = 0.199651542864E+00 0.203054531233E+00
TEMPERATURE [K] = 330.944 336.585
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4226
Total number of matrix elements: 342306
Average number of particle pairs: 67
Maximum number of particle pairs: 85
Average number of matrix element: 5349
Maximum number of matrix elements: 6885
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4034
Percentage non-zero blocks: 48.86
Average number of blocks per CPU: 64
Maximum number of blocks per CPU: 77
Average number of matrix elements per CPU: 5116
Maximum number of matrix elements per CPU: 6247
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401494814 0.0598505186
Core density on regular grids: 1151.9948848241 -0.0051151759
Total charge density on r-space grids: 0.0547353427
Total charge density g-space grids: 0.0547353427
1 Broy./Diag. 0.10E+00 4.7 0.00892667 -6037.5748333521 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401493263 0.0598506737
Core density on regular grids: 1151.9948848241 -0.0051151759
Total charge density on r-space grids: 0.0547354978
Total charge density g-space grids: 0.0547354978
2 Broy./Diag. 0.10E+00 6.8 0.00012726 -6037.5443491326 3.05E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401483393 0.0598516607
Core density on regular grids: 1151.9948848241 -0.0051151759
Total charge density on r-space grids: 0.0547364848
Total charge density g-space grids: 0.0547364848
3 Broy./Diag. 0.10E+00 7.7 0.00074400 -6037.5601977394 -1.58E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401481076 0.0598518924
Core density on regular grids: 1151.9948848241 -0.0051151759
Total charge density on r-space grids: 0.0547367165
Total charge density g-space grids: 0.0547367165
4 Broy./Diag. 0.10E+00 8.1 0.00016177 -6037.5699203703 -9.72E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401478306 0.0598521694
Core density on regular grids: 1151.9948848241 -0.0051151759
Total charge density on r-space grids: 0.0547369935
Total charge density g-space grids: 0.0547369935
5 Broy./Diag. 0.10E+00 8.7 0.00023027 -6037.5763464066 -6.43E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401478779 0.0598521221
Core density on regular grids: 1151.9948848241 -0.0051151759
Total charge density on r-space grids: 0.0547369462
Total charge density g-space grids: 0.0547369462
6 Broy./Diag. 0.10E+00 9.5 0.00006189 -6037.5781909391 -1.84E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401481169 0.0598518831
Core density on regular grids: 1151.9948848241 -0.0051151759
Total charge density on r-space grids: 0.0547367072
Total charge density g-space grids: 0.0547367072
7 Broy./Diag. 0.10E+00 10.4 0.00025795 -6037.5758808565 2.31E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401481065 0.0598518935
Core density on regular grids: 1151.9948848241 -0.0051151759
Total charge density on r-space grids: 0.0547367176
Total charge density g-space grids: 0.0547367176
8 Broy./Diag. 0.10E+00 11.5 0.00001204 -6037.5763075372 -4.27E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401480342 0.0598519658
Core density on regular grids: 1151.9948848241 -0.0051151759
Total charge density on r-space grids: 0.0547367899
Total charge density g-space grids: 0.0547367899
9 Broy./Diag. 0.10E+00 12.8 0.00006328 -6037.5773655529 -1.06E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401480302 0.0598519698
Core density on regular grids: 1151.9948848241 -0.0051151759
Total charge density on r-space grids: 0.0547367939
Total charge density g-space grids: 0.0547367939
10 Broy./Diag. 0.10E+00 14.2 0.00000726 -6037.5777998574 -4.34E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401480265 0.0598519735
Core density on regular grids: 1151.9948848241 -0.0051151759
Total charge density on r-space grids: 0.0547367977
Total charge density g-space grids: 0.0547367977
11 Broy./Diag. 0.10E+00 14.2 0.00001359 -6037.5778439715 -4.41E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401480351 0.0598519649
Core density on regular grids: 1151.9948848241 -0.0051151759
Total charge density on r-space grids: 0.0547367890
Total charge density g-space grids: 0.0547367890
12 Broy./Diag. 0.10E+00 14.2 0.00000791 -6037.5777098589 1.34E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401480420 0.0598519580
Core density on regular grids: 1151.9948848241 -0.0051151759
Total charge density on r-space grids: 0.0547367821
Total charge density g-space grids: 0.0547367821
13 Broy./Diag. 0.10E+00 14.2 0.00000651 -6037.5775435466 1.66E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401480413 0.0598519587
Core density on regular grids: 1151.9948848241 -0.0051151759
Total charge density on r-space grids: 0.0547367828
Total charge density g-space grids: 0.0547367828
14 Broy./Diag. 0.10E+00 14.2 0.00000240 -6037.5774995891 4.40E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401480396 0.0598519604
Core density on regular grids: 1151.9948848241 -0.0051151759
Total charge density on r-space grids: 0.0547367845
Total charge density g-space grids: 0.0547367845
15 Broy./Diag. 0.10E+00 14.2 0.00000426 -6037.5775166464 -1.71E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401480393 0.0598519607
Core density on regular grids: 1151.9948848241 -0.0051151759
Total charge density on r-space grids: 0.0547367848
Total charge density g-space grids: 0.0547367848
16 Broy./Diag. 0.10E+00 14.3 0.00000050 -6037.5775153575 1.29E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401480377 0.0598519623
Core density on regular grids: 1151.9948848241 -0.0051151759
Total charge density on r-space grids: 0.0547367864
Total charge density g-space grids: 0.0547367864
17 Broy./Diag. 0.10E+00 14.2 0.00000230 -6037.5775322595 -1.69E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401480378 0.0598519622
Core density on regular grids: 1151.9948848241 -0.0051151759
Total charge density on r-space grids: 0.0547367863
Total charge density g-space grids: 0.0547367863
18 Broy./Diag. 0.10E+00 14.2 0.00000015 -6037.5775315666 6.93E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401480385 0.0598519615
Core density on regular grids: 1151.9948848241 -0.0051151759
Total charge density on r-space grids: 0.0547367857
Total charge density g-space grids: 0.0547367857
19 Broy./Diag. 0.10E+00 14.2 0.00000087 -6037.5775205722 1.10E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401480385 0.0598519615
Core density on regular grids: 1151.9948848241 -0.0051151759
Total charge density on r-space grids: 0.0547367856
Total charge density g-space grids: 0.0547367856
20 Broy./Diag. 0.10E+00 14.2 0.00000013 -6037.5775154370 5.14E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401480385 0.0598519615
Core density on regular grids: 1151.9948848241 -0.0051151759
Total charge density on r-space grids: 0.0547367856
Total charge density g-space grids: 0.0547367856
21 Broy./Diag. 0.10E+00 14.2 0.00000019 -6037.5775148615 5.75E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401480384 0.0598519616
Core density on regular grids: 1151.9948848241 -0.0051151759
Total charge density on r-space grids: 0.0547367857
Total charge density g-space grids: 0.0547367857
22 Broy./Diag. 0.10E+00 14.2 0.00000011 -6037.5775165554 -1.69E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401480383 0.0598519617
Core density on regular grids: 1151.9948848241 -0.0051151759
Total charge density on r-space grids: 0.0547367858
Total charge density g-space grids: 0.0547367858
23 Broy./Diag. 0.10E+00 14.2 0.00000009 -6037.5775187598 -2.20E-06
*** SCF run converged in 23 steps ***
Electronic density on regular grids: -1151.9401480383 0.0598519617
Core density on regular grids: 1151.9948848241 -0.0051151759
Total charge density on r-space grids: 0.0547367858
Total charge density g-space grids: 0.0547367858
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.75936288824778
Hartree energy: 3418.76449680124688
Exchange-correlation energy: -901.45125482521780
Electronic entropic energy: -0.01937873831839
Fermi energy: 0.04211278265617
Total energy: -6037.57751875979557
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.996117 0.003883
2 Na 1 9.003354 -0.003354
3 Na 1 9.000772 -0.000772
4 Na 1 9.016004 -0.016004
5 Na 1 8.967599 0.032401
6 Na 1 9.008557 -0.008557
7 Na 1 8.992844 0.007156
8 Na 1 9.006286 -0.006286
9 Na 1 8.998188 0.001812
10 Na 1 9.008462 -0.008462
11 Na 1 8.985160 0.014840
12 Na 1 9.003400 -0.003400
13 Na 1 9.004756 -0.004756
14 Na 1 8.994821 0.005179
15 Na 1 9.004815 -0.004815
16 Na 1 8.990241 0.009759
17 Na 1 8.977908 0.022092
18 Na 1 9.009934 -0.009934
19 Na 1 8.998743 0.001257
20 Na 1 8.999536 0.000464
21 Na 1 8.993478 0.006522
22 Na 1 9.002253 -0.002253
23 Na 1 8.998939 0.001061
24 Na 1 8.993612 0.006388
25 Na 1 9.000879 -0.000879
26 Na 1 9.010539 -0.010539
27 Na 1 8.993115 0.006885
28 Na 1 9.007827 -0.007827
29 Na 1 8.992814 0.007186
30 Na 1 9.007047 -0.007047
31 Na 1 8.997508 0.002492
32 Na 1 8.999903 0.000097
33 Na 1 8.994223 0.005777
34 Na 1 8.999965 0.000035
35 Na 1 8.990303 0.009697
36 Na 1 9.002077 -0.002077
37 Na 1 8.995929 0.004071
38 Na 1 9.006200 -0.006200
39 Na 1 9.009506 -0.009506
40 Na 1 9.005892 -0.005892
41 Na 1 8.992713 0.007287
42 Na 1 9.009115 -0.009115
43 Na 1 9.003714 -0.003714
44 Na 1 9.005543 -0.005543
45 Na 1 8.984744 0.015256
46 Na 1 9.008499 -0.008499
47 Na 1 8.988605 0.011395
48 Na 1 9.010237 -0.010237
49 Na 1 9.006329 -0.006329
50 Na 1 8.996880 0.003120
51 Na 1 9.010344 -0.010344
52 Na 1 9.003506 -0.003506
53 Na 1 9.004032 -0.004032
54 Na 1 9.000955 -0.000955
55 Na 1 8.999143 0.000857
56 Na 1 8.999176 0.000824
57 Na 1 8.999773 0.000227
58 Na 1 8.988712 0.011288
59 Na 1 8.989440 0.010560
60 Na 1 9.008691 -0.008691
61 Na 1 8.989339 0.010661
62 Na 1 8.999771 0.000229
63 Na 1 9.008163 -0.008163
64 Na 1 8.998980 0.001020
65 Na 1 9.000538 -0.000538
66 Na 1 9.003557 -0.003557
67 Na 1 8.999743 0.000257
68 Na 1 9.000499 -0.000499
69 Na 1 9.000555 -0.000555
70 Na 1 8.992197 0.007803
71 Na 1 9.006125 -0.006125
72 Na 1 9.000456 -0.000456
73 Na 1 8.988831 0.011169
74 Na 1 9.015191 -0.015191
75 Na 1 8.990890 0.009110
76 Na 1 8.999042 0.000958
77 Na 1 8.989205 0.010795
78 Na 1 9.004557 -0.004557
79 Na 1 8.999287 0.000713
80 Na 1 9.010291 -0.010291
81 Na 1 8.988931 0.011069
82 Na 1 8.995350 0.004650
83 Na 1 8.998904 0.001096
84 Na 1 9.004770 -0.004770
85 Na 1 8.999124 0.000876
86 Na 1 9.009246 -0.009246
87 Na 1 8.988826 0.011174
88 Na 1 9.009320 -0.009320
89 Na 1 9.005680 -0.005680
90 Na 1 9.000981 -0.000981
91 Na 1 9.005137 -0.005137
92 Na 1 9.004939 -0.004939
93 Na 1 8.986308 0.013692
94 Na 1 9.005160 -0.005160
95 Na 1 8.987853 0.012147
96 Na 1 8.994500 0.005500
97 Na 1 9.010853 -0.010853
98 Na 1 9.005700 -0.005700
99 Na 1 8.992389 0.007611
100 Na 1 9.002697 -0.002697
101 Na 1 8.998424 0.001576
102 Na 1 9.007245 -0.007245
103 Na 1 8.998187 0.001813
104 Na 1 8.996371 0.003629
105 Na 1 8.986395 0.013605
106 Na 1 9.011418 -0.011418
107 Na 1 9.009201 -0.009201
108 Na 1 9.008577 -0.008577
109 Na 1 9.000656 -0.000656
110 Na 1 8.997616 0.002384
111 Na 1 9.012921 -0.012921
112 Na 1 9.000357 -0.000357
113 Na 1 8.993645 0.006355
114 Na 1 9.011053 -0.011053
115 Na 1 8.976559 0.023441
116 Na 1 9.006944 -0.006944
117 Na 1 9.002674 -0.002674
118 Na 1 9.001943 -0.001943
119 Na 1 9.000243 -0.000243
120 Na 1 9.003703 -0.003703
121 Na 1 8.991403 0.008597
122 Na 1 9.003768 -0.003768
123 Na 1 9.002991 -0.002991
124 Na 1 9.007529 -0.007529
125 Na 1 9.004364 -0.004364
126 Na 1 8.999373 0.000627
127 Na 1 8.996015 0.003985
128 Na 1 8.996879 0.003121
# Total charge 1152.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.006 -0.006
2 Na 1 9.000 9.002 -0.002
3 Na 1 9.000 9.004 -0.004
4 Na 1 9.000 9.004 -0.004
5 Na 1 9.000 9.006 -0.006
6 Na 1 9.000 9.004 -0.004
7 Na 1 9.000 9.007 -0.007
8 Na 1 9.000 9.003 -0.003
9 Na 1 9.000 9.005 -0.005
10 Na 1 9.000 9.004 -0.004
11 Na 1 9.000 9.000 0.000
12 Na 1 9.000 9.002 -0.002
13 Na 1 9.000 9.003 -0.003
14 Na 1 9.000 9.006 -0.006
15 Na 1 9.000 9.003 -0.003
16 Na 1 9.000 9.004 -0.004
17 Na 1 9.000 9.006 -0.006
18 Na 1 9.000 9.003 -0.003
19 Na 1 9.000 9.004 -0.004
20 Na 1 9.000 9.004 -0.004
21 Na 1 9.000 9.003 -0.003
22 Na 1 9.000 9.006 -0.006
23 Na 1 9.000 9.008 -0.008
24 Na 1 9.000 9.002 -0.002
25 Na 1 9.000 9.005 -0.005
26 Na 1 9.000 9.003 -0.003
27 Na 1 9.000 9.004 -0.004
28 Na 1 9.000 9.004 -0.004
29 Na 1 9.000 9.004 -0.004
30 Na 1 9.000 9.005 -0.005
31 Na 1 9.000 9.006 -0.006
32 Na 1 9.000 9.003 -0.003
33 Na 1 9.000 9.005 -0.005
34 Na 1 9.000 9.007 -0.007
35 Na 1 9.000 9.005 -0.005
36 Na 1 9.000 9.003 -0.003
37 Na 1 9.000 9.005 -0.005
38 Na 1 9.000 9.004 -0.004
39 Na 1 9.000 9.001 -0.001
40 Na 1 9.000 9.005 -0.005
41 Na 1 9.000 9.003 -0.003
42 Na 1 9.000 9.003 -0.003
43 Na 1 9.000 9.002 -0.002
44 Na 1 9.000 9.002 -0.002
45 Na 1 9.000 9.004 -0.004
46 Na 1 9.000 9.004 -0.004
47 Na 1 9.000 9.002 -0.002
48 Na 1 9.000 9.001 -0.001
49 Na 1 9.000 9.007 -0.007
50 Na 1 9.000 9.003 -0.003
51 Na 1 9.000 9.001 -0.001
52 Na 1 9.000 9.005 -0.005
53 Na 1 9.000 9.004 -0.004
54 Na 1 9.000 9.004 -0.004
55 Na 1 9.000 9.004 -0.004
56 Na 1 9.000 9.002 -0.002
57 Na 1 9.000 8.999 0.001
58 Na 1 9.000 9.004 -0.004
59 Na 1 9.000 9.001 -0.001
60 Na 1 9.000 9.004 -0.004
61 Na 1 9.000 9.003 -0.003
62 Na 1 9.000 9.000 -0.000
63 Na 1 9.000 9.001 -0.001
64 Na 1 9.000 9.005 -0.005
65 Na 1 9.000 9.006 -0.006
66 Na 1 9.000 9.002 -0.002
67 Na 1 9.000 9.005 -0.005
68 Na 1 9.000 9.005 -0.005
69 Na 1 9.000 9.005 -0.005
70 Na 1 9.000 9.004 -0.004
71 Na 1 9.000 9.004 -0.004
72 Na 1 9.000 9.002 -0.002
73 Na 1 9.000 9.001 -0.001
74 Na 1 9.000 9.004 -0.004
75 Na 1 9.000 9.002 -0.002
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.006 -0.006
78 Na 1 9.000 9.003 -0.003
79 Na 1 9.000 9.004 -0.004
80 Na 1 9.000 9.000 0.000
81 Na 1 9.000 9.008 -0.008
82 Na 1 9.000 9.004 -0.004
83 Na 1 9.000 9.007 -0.007
84 Na 1 9.000 9.002 -0.002
85 Na 1 9.000 9.005 -0.005
86 Na 1 9.000 9.005 -0.005
87 Na 1 9.000 9.004 -0.004
88 Na 1 9.000 9.004 -0.004
89 Na 1 9.000 9.006 -0.006
90 Na 1 9.000 9.002 -0.002
91 Na 1 9.000 9.004 -0.004
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.004 -0.004
94 Na 1 9.000 9.004 -0.004
95 Na 1 9.000 9.003 -0.003
96 Na 1 9.000 9.005 -0.005
97 Na 1 9.000 9.002 -0.002
98 Na 1 9.000 9.004 -0.004
99 Na 1 9.000 9.004 -0.004
100 Na 1 9.000 9.002 -0.002
101 Na 1 9.000 9.006 -0.006
102 Na 1 9.000 9.002 -0.002
103 Na 1 9.000 9.003 -0.003
104 Na 1 9.000 9.005 -0.005
105 Na 1 9.000 9.001 -0.001
106 Na 1 9.000 9.007 -0.007
107 Na 1 9.000 9.003 -0.003
108 Na 1 9.000 9.003 -0.003
109 Na 1 9.000 9.005 -0.005
110 Na 1 9.000 9.004 -0.004
111 Na 1 9.000 9.001 -0.001
112 Na 1 9.000 9.003 -0.003
113 Na 1 9.000 9.007 -0.007
114 Na 1 9.000 9.005 -0.005
115 Na 1 9.000 9.001 -0.001
116 Na 1 9.000 9.004 -0.004
117 Na 1 9.000 9.001 -0.001
118 Na 1 9.000 9.004 -0.004
119 Na 1 9.000 9.003 -0.003
120 Na 1 9.000 9.003 -0.003
121 Na 1 9.000 9.001 -0.001
122 Na 1 9.000 9.002 -0.002
123 Na 1 9.000 9.002 -0.002
124 Na 1 9.000 9.003 -0.003
125 Na 1 9.000 9.003 -0.003
126 Na 1 9.000 9.003 -0.003
127 Na 1 9.000 9.001 -0.001
128 Na 1 9.000 9.004 -0.004
Total Charge -0.459
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401480384 0.0598519616
Core density on regular grids: 1151.9948848241 -0.0051151759
Total charge density on r-space grids: 0.0547367858
Total charge density g-space grids: 0.0547367858
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.577518677318039
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na -0.00261434 -0.00415933 -0.00035984
2 1 Na -0.00212257 0.00040261 0.00068423
3 1 Na 0.00154695 0.00369486 -0.00292787
4 1 Na 0.00182788 0.00101194 -0.00464673
5 1 Na 0.00395896 0.00358610 -0.00004769
6 1 Na -0.00371588 0.00345196 -0.00192311
7 1 Na 0.00233658 0.00268624 0.00409962
8 1 Na 0.00183389 -0.00171078 0.00275869
9 1 Na -0.00141992 0.00318035 -0.00354588
10 1 Na -0.00105474 0.00175043 0.00205202
11 1 Na 0.00175652 -0.00417019 0.00428938
12 1 Na -0.00406375 0.00002687 -0.00046462
13 1 Na 0.00256118 -0.00145688 -0.00082782
14 1 Na 0.00386199 -0.00206163 0.00286302
15 1 Na -0.00129274 0.00427681 0.00209058
16 1 Na 0.00249758 -0.00359942 -0.00131171
17 1 Na -0.00134854 0.00195123 0.00126673
18 1 Na -0.00020499 -0.00174941 -0.00167262
19 1 Na -0.00251153 0.00180351 -0.00123077
20 1 Na 0.00306002 0.00349493 -0.00214152
21 1 Na -0.00324754 0.00276284 0.00149654
22 1 Na -0.00211933 0.00232001 0.00033007
23 1 Na -0.00076390 0.00147733 0.00160638
24 1 Na -0.00379438 -0.00199761 0.00072360
25 1 Na -0.00223664 0.00467907 0.00331017
26 1 Na -0.00112394 0.00226313 -0.00077444
27 1 Na -0.00232817 0.00173494 -0.00217454
28 1 Na -0.00126858 0.00180035 0.00169215
29 1 Na 0.00427948 0.00432684 -0.00313257
30 1 Na -0.00093908 0.00222714 -0.00025327
31 1 Na -0.00169743 -0.00085094 0.00307823
32 1 Na 0.00353949 -0.00291856 0.00196710
33 1 Na 0.00144675 0.00021790 0.00064805
34 1 Na -0.00081903 -0.00415723 0.00410657
35 1 Na 0.00397990 -0.00525868 0.00372089
36 1 Na -0.00074424 -0.00182022 0.00091725
37 1 Na 0.00463303 0.00396296 0.00186519
38 1 Na 0.00093659 0.00447566 -0.00323710
39 1 Na 0.00195011 -0.00063462 0.00263652
40 1 Na 0.00096404 0.00307610 0.00039554
41 1 Na 0.00049999 0.00054417 0.00297425
42 1 Na 0.00163982 -0.00236465 0.00181471
43 1 Na 0.00263040 0.00074287 0.00135175
44 1 Na -0.00011798 0.00267135 0.00358599
45 1 Na 0.00391307 0.00270888 0.00383011
46 1 Na -0.00105354 0.00165207 -0.00352730
47 1 Na -0.00345017 -0.00028730 -0.00182358
48 1 Na -0.00208856 -0.00130642 0.00213502
49 1 Na 0.00152909 -0.00147795 0.00106468
50 1 Na -0.00326137 0.00155111 -0.00108664
51 1 Na -0.00280947 0.00252337 0.00288805
52 1 Na 0.00098227 -0.00257877 0.00099937
53 1 Na -0.00267057 0.00083275 0.00310722
54 1 Na 0.00169117 0.00136884 -0.00020463
55 1 Na 0.00231130 -0.00137470 0.00389293
56 1 Na -0.00455223 -0.00381375 -0.00421472
57 1 Na -0.00006825 0.00405201 0.00305717
58 1 Na 0.00404320 0.00175822 -0.00122526
59 1 Na 0.00056042 0.00270359 -0.00139911
60 1 Na -0.00096588 0.00060552 0.00022772
61 1 Na 0.00248663 -0.00490161 0.00221285
62 1 Na -0.00217683 -0.00253230 0.00077122
63 1 Na -0.00155261 -0.00009794 0.00002365
64 1 Na 0.00289188 0.00497778 0.00493928
65 1 Na -0.00410205 0.00314989 0.00124377
66 1 Na 0.00133672 -0.00500581 -0.00072209
67 1 Na 0.00444446 -0.00489202 0.00011930
68 1 Na -0.00046322 -0.00482519 -0.00254614
69 1 Na -0.00185652 0.00018071 0.00059305
70 1 Na 0.00244983 -0.00147846 0.00108280
71 1 Na -0.00442565 0.00305771 -0.00087377
72 1 Na 0.00356917 -0.00424407 0.00192047
73 1 Na -0.00336175 0.00476295 -0.00354807
74 1 Na 0.00255748 -0.00150798 -0.00527139
75 1 Na -0.00443475 0.00277620 0.00158527
76 1 Na 0.00404219 -0.00503028 0.00039391
77 1 Na -0.00297817 0.00083937 0.00345196
78 1 Na 0.00188847 0.00096983 0.00059107
79 1 Na -0.00117832 -0.00089368 -0.00156755
80 1 Na 0.00032577 0.00212666 0.00183255
81 1 Na 0.00180613 0.00399951 0.00340146
82 1 Na -0.00322012 -0.00188324 -0.00357419
83 1 Na -0.00348988 0.00414277 0.00274861
84 1 Na 0.00190790 0.00017249 0.00402348
85 1 Na -0.00250492 0.00054007 0.00183756
86 1 Na -0.00061656 -0.00233857 0.00245670
87 1 Na 0.00331956 -0.00316900 0.00369110
88 1 Na 0.00420258 0.00375361 -0.00346793
89 1 Na -0.00381117 0.00075755 -0.00259831
90 1 Na -0.00167630 -0.00289729 -0.00047336
91 1 Na 0.00346813 0.00185068 -0.00175612
92 1 Na -0.00276498 0.00086452 0.00138023
93 1 Na 0.00087834 0.00211252 -0.00235330
94 1 Na -0.00094172 -0.00429914 -0.00390762
95 1 Na -0.00195492 0.00047454 -0.00085798
96 1 Na -0.00078239 -0.00021913 -0.00280208
97 1 Na 0.00497290 -0.00230521 0.00132982
98 1 Na -0.00102602 -0.00503179 -0.00453512
99 1 Na 0.00339343 -0.00310246 0.00272211
100 1 Na 0.00188603 -0.00427349 0.00083124
101 1 Na -0.00162726 -0.00437726 0.00109976
102 1 Na 0.00234262 0.00363783 -0.00002386
103 1 Na 0.00000621 -0.00185327 0.00000398
104 1 Na -0.00026354 0.00028213 0.00242048
105 1 Na 0.00278536 0.00249776 0.00199835
106 1 Na 0.00356559 -0.00221425 -0.00161483
107 1 Na 0.00306032 -0.00205829 -0.00153108
108 1 Na 0.00235321 0.00222671 -0.00261917
109 1 Na 0.00448343 0.00216925 0.00525975
110 1 Na 0.00065550 0.00097425 0.00102173
111 1 Na 0.00209527 0.00025294 0.00143063
112 1 Na -0.00097988 -0.00143952 -0.00513012
113 1 Na -0.00413359 0.00395092 -0.00165034
114 1 Na -0.00090222 -0.00313190 0.00236890
115 1 Na 0.00033631 0.00133991 0.00006244
116 1 Na 0.00489895 0.00368152 0.00129099
117 1 Na 0.00250475 -0.00201588 0.00045451
118 1 Na -0.00370708 0.00425670 0.00031978
119 1 Na 0.00342464 -0.00430197 0.00371307
120 1 Na -0.00115081 -0.00464357 -0.00098959
121 1 Na -0.00132143 0.00135323 -0.00302890
122 1 Na 0.00359032 -0.00404164 -0.00180461
123 1 Na 0.00154743 -0.00354887 -0.00085874
124 1 Na -0.00165783 0.00401559 0.00414643
125 1 Na 0.00523710 0.00006772 0.00327132
126 1 Na 0.00096163 0.00087698 0.00040502
127 1 Na -0.00282562 0.00204666 -0.00134054
128 1 Na -0.00139556 -0.00174555 -0.00021839
SUM OF ATOMIC FORCES 0.03069497 0.01544666 0.04815960 0.05916187
Centre of mass motion (COM): x = 0.0000085816
y = 0.0000080181
z = 0.0000058618
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 32
TIME [fs] = 16.000000
CONSERVED QUANTITY [hartree] = -0.603735856913E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 289.92 258.08
ENERGY DRIFT PER ATOM [K] = 0.760015074617E+01 0.172189926161E+01
POTENTIAL ENERGY[hartree] = -0.603757751868E+04 -0.603757185307E+04
KINETIC ENERGY [hartree] = 0.205673563088E+00 0.203136375978E+00
TEMPERATURE [K] = 340.926 336.721
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4226
Total number of matrix elements: 342306
Average number of particle pairs: 67
Maximum number of particle pairs: 85
Average number of matrix element: 5349
Maximum number of matrix elements: 6885
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4034
Percentage non-zero blocks: 48.86
Average number of blocks per CPU: 64
Maximum number of blocks per CPU: 77
Average number of matrix elements per CPU: 5116
Maximum number of matrix elements per CPU: 6247
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402237612 0.0597762388
Core density on regular grids: 1151.9948822255 -0.0051177745
Total charge density on r-space grids: 0.0546584644
Total charge density g-space grids: 0.0546584644
1 Broy./Diag. 0.10E+00 4.7 0.02027363 -6037.5746324662 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402237023 0.0597762977
Core density on regular grids: 1151.9948822255 -0.0051177745
Total charge density on r-space grids: 0.0546585232
Total charge density g-space grids: 0.0546585232
2 Broy./Diag. 0.10E+00 6.8 0.00007300 -6037.5681805061 6.45E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402232352 0.0597767648
Core density on regular grids: 1151.9948822255 -0.0051177745
Total charge density on r-space grids: 0.0546589903
Total charge density g-space grids: 0.0546589903
3 Broy./Diag. 0.10E+00 7.7 0.00056584 -6037.5727379763 -4.56E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402231929 0.0597768071
Core density on regular grids: 1151.9948822255 -0.0051177745
Total charge density on r-space grids: 0.0546590326
Total charge density g-space grids: 0.0546590326
4 Broy./Diag. 0.10E+00 8.1 0.00007822 -6037.5751005681 -2.36E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402231323 0.0597768677
Core density on regular grids: 1151.9948822255 -0.0051177745
Total charge density on r-space grids: 0.0546590933
Total charge density g-space grids: 0.0546590933
5 Broy./Diag. 0.10E+00 8.7 0.00016036 -6037.5761813508 -1.08E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402231590 0.0597768410
Core density on regular grids: 1151.9948822255 -0.0051177745
Total charge density on r-space grids: 0.0546590666
Total charge density g-space grids: 0.0546590666
6 Broy./Diag. 0.10E+00 9.5 0.00006171 -6037.5766996040 -5.18E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402232278 0.0597767722
Core density on regular grids: 1151.9948822255 -0.0051177745
Total charge density on r-space grids: 0.0546589977
Total charge density g-space grids: 0.0546589977
7 Broy./Diag. 0.10E+00 10.4 0.00015079 -6037.5767402512 -4.06E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402232252 0.0597767748
Core density on regular grids: 1151.9948822255 -0.0051177745
Total charge density on r-space grids: 0.0546590004
Total charge density g-space grids: 0.0546590004
8 Broy./Diag. 0.10E+00 11.5 0.00001495 -6037.5772425507 -5.02E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402232080 0.0597767920
Core density on regular grids: 1151.9948822255 -0.0051177745
Total charge density on r-space grids: 0.0546590175
Total charge density g-space grids: 0.0546590175
9 Broy./Diag. 0.10E+00 12.8 0.00007119 -6037.5774998924 -2.57E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402232078 0.0597767922
Core density on regular grids: 1151.9948822255 -0.0051177745
Total charge density on r-space grids: 0.0546590177
Total charge density g-space grids: 0.0546590177
10 Broy./Diag. 0.10E+00 14.2 0.00000509 -6037.5776913686 -1.91E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402232081 0.0597767919
Core density on regular grids: 1151.9948822255 -0.0051177745
Total charge density on r-space grids: 0.0546590175
Total charge density g-space grids: 0.0546590175
11 Broy./Diag. 0.10E+00 14.2 0.00001847 -6037.5776756296 1.57E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402232092 0.0597767908
Core density on regular grids: 1151.9948822255 -0.0051177745
Total charge density on r-space grids: 0.0546590163
Total charge density g-space grids: 0.0546590163
12 Broy./Diag. 0.10E+00 14.2 0.00000888 -6037.5776639476 1.17E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402232103 0.0597767897
Core density on regular grids: 1151.9948822255 -0.0051177745
Total charge density on r-space grids: 0.0546590153
Total charge density g-space grids: 0.0546590153
13 Broy./Diag. 0.10E+00 14.2 0.00000802 -6037.5776444472 1.95E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402232105 0.0597767895
Core density on regular grids: 1151.9948822255 -0.0051177745
Total charge density on r-space grids: 0.0546590150
Total charge density g-space grids: 0.0546590150
14 Broy./Diag. 0.10E+00 14.2 0.00000406 -6037.5776385845 5.86E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402232106 0.0597767894
Core density on regular grids: 1151.9948822255 -0.0051177745
Total charge density on r-space grids: 0.0546590149
Total charge density g-space grids: 0.0546590149
15 Broy./Diag. 0.10E+00 14.2 0.00000364 -6037.5776346586 3.93E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402232104 0.0597767896
Core density on regular grids: 1151.9948822255 -0.0051177745
Total charge density on r-space grids: 0.0546590151
Total charge density g-space grids: 0.0546590151
16 Broy./Diag. 0.10E+00 14.3 0.00000101 -6037.5776302285 4.43E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402232098 0.0597767902
Core density on regular grids: 1151.9948822255 -0.0051177745
Total charge density on r-space grids: 0.0546590157
Total charge density g-space grids: 0.0546590157
17 Broy./Diag. 0.10E+00 14.2 0.00000278 -6037.5776300567 1.72E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402232098 0.0597767902
Core density on regular grids: 1151.9948822255 -0.0051177745
Total charge density on r-space grids: 0.0546590157
Total charge density g-space grids: 0.0546590157
18 Broy./Diag. 0.10E+00 14.2 0.00000014 -6037.5776253118 4.74E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402232099 0.0597767901
Core density on regular grids: 1151.9948822255 -0.0051177745
Total charge density on r-space grids: 0.0546590156
Total charge density g-space grids: 0.0546590156
19 Broy./Diag. 0.10E+00 14.2 0.00000067 -6037.5776219581 3.35E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402232099 0.0597767901
Core density on regular grids: 1151.9948822255 -0.0051177745
Total charge density on r-space grids: 0.0546590156
Total charge density g-space grids: 0.0546590156
20 Broy./Diag. 0.10E+00 14.2 0.00000012 -6037.5776191227 2.84E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402232100 0.0597767900
Core density on regular grids: 1151.9948822255 -0.0051177745
Total charge density on r-space grids: 0.0546590156
Total charge density g-space grids: 0.0546590156
21 Broy./Diag. 0.10E+00 14.2 0.00000023 -6037.5776190910 3.17E-08
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402232099 0.0597767901
Core density on regular grids: 1151.9948822255 -0.0051177745
Total charge density on r-space grids: 0.0546590156
Total charge density g-space grids: 0.0546590156
22 Broy./Diag. 0.10E+00 14.2 0.00000015 -6037.5776194830 -3.92E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402232099 0.0597767901
Core density on regular grids: 1151.9948822255 -0.0051177745
Total charge density on r-space grids: 0.0546590156
Total charge density g-space grids: 0.0546590156
23 Broy./Diag. 0.10E+00 14.2 0.00000010 -6037.5776201487 -6.66E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402232099 0.0597767901
Core density on regular grids: 1151.9948822255 -0.0051177745
Total charge density on r-space grids: 0.0546590156
Total charge density g-space grids: 0.0546590156
24 Broy./Diag. 0.10E+00 14.2 0.00000003 -6037.5776203022 -1.53E-07
*** SCF run converged in 24 steps ***
Electronic density on regular grids: -1151.9402232099 0.0597767901
Core density on regular grids: 1151.9948822255 -0.0051177745
Total charge density on r-space grids: 0.0546590156
Total charge density g-space grids: 0.0546590156
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.76260531701155
Hartree energy: 3418.76222729365736
Exchange-correlation energy: -901.45239330160814
Electronic entropic energy: -0.01931472549338
Fermi energy: 0.04209815084289
Total energy: -6037.57762030218964
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.984183 0.015817
2 Na 1 9.004888 -0.004888
3 Na 1 9.000895 -0.000895
4 Na 1 9.016514 -0.016514
5 Na 1 8.966933 0.033067
6 Na 1 9.008553 -0.008553
7 Na 1 8.989261 0.010739
8 Na 1 9.007685 -0.007685
9 Na 1 8.997930 0.002070
10 Na 1 9.008508 -0.008508
11 Na 1 8.984920 0.015080
12 Na 1 9.003732 -0.003732
13 Na 1 9.005177 -0.005177
14 Na 1 8.994386 0.005614
15 Na 1 9.005058 -0.005058
16 Na 1 8.990485 0.009515
17 Na 1 8.977774 0.022226
18 Na 1 9.010162 -0.010162
19 Na 1 8.998391 0.001609
20 Na 1 8.999387 0.000613
21 Na 1 8.993499 0.006501
22 Na 1 9.003283 -0.003283
23 Na 1 8.998750 0.001250
24 Na 1 8.994759 0.005241
25 Na 1 8.997367 0.002633
26 Na 1 9.011713 -0.011713
27 Na 1 8.992973 0.007027
28 Na 1 9.007778 -0.007778
29 Na 1 8.992770 0.007230
30 Na 1 9.008379 -0.008379
31 Na 1 8.985344 0.014656
32 Na 1 9.006828 -0.006828
33 Na 1 8.995811 0.004189
34 Na 1 8.999571 0.000429
35 Na 1 8.990304 0.009696
36 Na 1 9.002077 -0.002077
37 Na 1 8.995461 0.004539
38 Na 1 9.006030 -0.006030
39 Na 1 9.009663 -0.009663
40 Na 1 9.005683 -0.005683
41 Na 1 8.991990 0.008010
42 Na 1 9.011411 -0.011411
43 Na 1 9.003570 -0.003570
44 Na 1 9.005129 -0.005129
45 Na 1 8.984752 0.015248
46 Na 1 9.008738 -0.008738
47 Na 1 8.988168 0.011832
48 Na 1 9.009948 -0.009948
49 Na 1 9.006379 -0.006379
50 Na 1 8.996352 0.003648
51 Na 1 9.010433 -0.010433
52 Na 1 9.003581 -0.003581
53 Na 1 9.004142 -0.004142
54 Na 1 9.000687 -0.000687
55 Na 1 8.999100 0.000900
56 Na 1 9.000812 -0.000812
57 Na 1 8.999645 0.000355
58 Na 1 8.988226 0.011774
59 Na 1 8.989045 0.010955
60 Na 1 9.008664 -0.008664
61 Na 1 8.989506 0.010494
62 Na 1 8.999339 0.000661
63 Na 1 9.010022 -0.010022
64 Na 1 8.998766 0.001234
65 Na 1 9.000695 -0.000695
66 Na 1 9.003399 -0.003399
67 Na 1 8.999983 0.000017
68 Na 1 9.000796 -0.000796
69 Na 1 9.000495 -0.000495
70 Na 1 8.992202 0.007798
71 Na 1 9.006730 -0.006730
72 Na 1 9.000173 -0.000173
73 Na 1 8.989778 0.010222
74 Na 1 9.004584 -0.004584
75 Na 1 8.991924 0.008076
76 Na 1 8.998812 0.001188
77 Na 1 8.988847 0.011153
78 Na 1 9.005297 -0.005297
79 Na 1 8.999370 0.000630
80 Na 1 9.007235 -0.007235
81 Na 1 8.994223 0.005777
82 Na 1 8.991442 0.008558
83 Na 1 8.999723 0.000277
84 Na 1 9.005381 -0.005381
85 Na 1 8.999078 0.000922
86 Na 1 9.009422 -0.009422
87 Na 1 8.989700 0.010300
88 Na 1 8.997352 0.002648
89 Na 1 9.006999 -0.006999
90 Na 1 9.001127 -0.001127
91 Na 1 9.005333 -0.005333
92 Na 1 9.004909 -0.004909
93 Na 1 8.986285 0.013715
94 Na 1 9.004896 -0.004896
95 Na 1 8.988833 0.011167
96 Na 1 8.994326 0.005674
97 Na 1 9.013297 -0.013297
98 Na 1 9.006879 -0.006879
99 Na 1 8.992082 0.007918
100 Na 1 9.002471 -0.002471
101 Na 1 8.998417 0.001583
102 Na 1 9.007413 -0.007413
103 Na 1 8.997891 0.002109
104 Na 1 8.997045 0.002955
105 Na 1 8.987481 0.012519
106 Na 1 9.013448 -0.013448
107 Na 1 9.010040 -0.010040
108 Na 1 9.008694 -0.008694
109 Na 1 9.000398 -0.000398
110 Na 1 8.997276 0.002724
111 Na 1 9.013079 -0.013079
112 Na 1 9.000422 -0.000422
113 Na 1 9.000620 -0.000620
114 Na 1 9.011082 -0.011082
115 Na 1 8.977470 0.022530
116 Na 1 9.007073 -0.007073
117 Na 1 9.002583 -0.002583
118 Na 1 9.003098 -0.003098
119 Na 1 9.001244 -0.001244
120 Na 1 9.006512 -0.006512
121 Na 1 8.992129 0.007871
122 Na 1 9.004735 -0.004735
123 Na 1 9.002994 -0.002994
124 Na 1 9.007800 -0.007800
125 Na 1 9.004268 -0.004268
126 Na 1 9.000175 -0.000175
127 Na 1 8.998986 0.001014
128 Na 1 9.002276 -0.002276
# Total charge 1152.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.006 -0.006
2 Na 1 9.000 9.002 -0.002
3 Na 1 9.000 9.004 -0.004
4 Na 1 9.000 9.004 -0.004
5 Na 1 9.000 9.006 -0.006
6 Na 1 9.000 9.004 -0.004
7 Na 1 9.000 9.008 -0.008
8 Na 1 9.000 9.003 -0.003
9 Na 1 9.000 9.006 -0.006
10 Na 1 9.000 9.004 -0.004
11 Na 1 9.000 9.000 0.000
12 Na 1 9.000 9.002 -0.002
13 Na 1 9.000 9.003 -0.003
14 Na 1 9.000 9.005 -0.005
15 Na 1 9.000 9.003 -0.003
16 Na 1 9.000 9.004 -0.004
17 Na 1 9.000 9.006 -0.006
18 Na 1 9.000 9.003 -0.003
19 Na 1 9.000 9.003 -0.003
20 Na 1 9.000 9.004 -0.004
21 Na 1 9.000 9.003 -0.003
22 Na 1 9.000 9.006 -0.006
23 Na 1 9.000 9.008 -0.008
24 Na 1 9.000 9.002 -0.002
25 Na 1 9.000 9.006 -0.006
26 Na 1 9.000 9.003 -0.003
27 Na 1 9.000 9.004 -0.004
28 Na 1 9.000 9.005 -0.005
29 Na 1 9.000 9.004 -0.004
30 Na 1 9.000 9.006 -0.006
31 Na 1 9.000 9.005 -0.005
32 Na 1 9.000 9.003 -0.003
33 Na 1 9.000 9.005 -0.005
34 Na 1 9.000 9.007 -0.007
35 Na 1 9.000 9.005 -0.005
36 Na 1 9.000 9.003 -0.003
37 Na 1 9.000 9.005 -0.005
38 Na 1 9.000 9.004 -0.004
39 Na 1 9.000 9.001 -0.001
40 Na 1 9.000 9.005 -0.005
41 Na 1 9.000 9.002 -0.002
42 Na 1 9.000 9.002 -0.002
43 Na 1 9.000 9.002 -0.002
44 Na 1 9.000 9.002 -0.002
45 Na 1 9.000 9.004 -0.004
46 Na 1 9.000 9.004 -0.004
47 Na 1 9.000 9.002 -0.002
48 Na 1 9.000 9.001 -0.001
49 Na 1 9.000 9.007 -0.007
50 Na 1 9.000 9.003 -0.003
51 Na 1 9.000 9.001 -0.001
52 Na 1 9.000 9.005 -0.005
53 Na 1 9.000 9.003 -0.003
54 Na 1 9.000 9.004 -0.004
55 Na 1 9.000 9.004 -0.004
56 Na 1 9.000 9.002 -0.002
57 Na 1 9.000 8.999 0.001
58 Na 1 9.000 9.004 -0.004
59 Na 1 9.000 9.001 -0.001
60 Na 1 9.000 9.004 -0.004
61 Na 1 9.000 9.003 -0.003
62 Na 1 9.000 9.000 0.000
63 Na 1 9.000 9.001 -0.001
64 Na 1 9.000 9.005 -0.005
65 Na 1 9.000 9.006 -0.006
66 Na 1 9.000 9.002 -0.002
67 Na 1 9.000 9.005 -0.005
68 Na 1 9.000 9.005 -0.005
69 Na 1 9.000 9.005 -0.005
70 Na 1 9.000 9.003 -0.003
71 Na 1 9.000 9.003 -0.003
72 Na 1 9.000 9.002 -0.002
73 Na 1 9.000 9.001 -0.001
74 Na 1 9.000 9.004 -0.004
75 Na 1 9.000 9.003 -0.003
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.007 -0.007
78 Na 1 9.000 9.003 -0.003
79 Na 1 9.000 9.004 -0.004
80 Na 1 9.000 9.000 0.000
81 Na 1 9.000 9.008 -0.008
82 Na 1 9.000 9.005 -0.005
83 Na 1 9.000 9.007 -0.007
84 Na 1 9.000 9.002 -0.002
85 Na 1 9.000 9.005 -0.005
86 Na 1 9.000 9.005 -0.005
87 Na 1 9.000 9.004 -0.004
88 Na 1 9.000 9.004 -0.004
89 Na 1 9.000 9.006 -0.006
90 Na 1 9.000 9.002 -0.002
91 Na 1 9.000 9.004 -0.004
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.005 -0.005
94 Na 1 9.000 9.004 -0.004
95 Na 1 9.000 9.004 -0.004
96 Na 1 9.000 9.005 -0.005
97 Na 1 9.000 9.002 -0.002
98 Na 1 9.000 9.004 -0.004
99 Na 1 9.000 9.004 -0.004
100 Na 1 9.000 9.002 -0.002
101 Na 1 9.000 9.006 -0.006
102 Na 1 9.000 9.002 -0.002
103 Na 1 9.000 9.003 -0.003
104 Na 1 9.000 9.005 -0.005
105 Na 1 9.000 9.001 -0.001
106 Na 1 9.000 9.007 -0.007
107 Na 1 9.000 9.003 -0.003
108 Na 1 9.000 9.003 -0.003
109 Na 1 9.000 9.005 -0.005
110 Na 1 9.000 9.004 -0.004
111 Na 1 9.000 9.001 -0.001
112 Na 1 9.000 9.002 -0.002
113 Na 1 9.000 9.007 -0.007
114 Na 1 9.000 9.005 -0.005
115 Na 1 9.000 9.001 -0.001
116 Na 1 9.000 9.004 -0.004
117 Na 1 9.000 9.000 -0.000
118 Na 1 9.000 9.004 -0.004
119 Na 1 9.000 9.003 -0.003
120 Na 1 9.000 9.002 -0.002
121 Na 1 9.000 9.001 -0.001
122 Na 1 9.000 9.002 -0.002
123 Na 1 9.000 9.002 -0.002
124 Na 1 9.000 9.003 -0.003
125 Na 1 9.000 9.003 -0.003
126 Na 1 9.000 9.003 -0.003
127 Na 1 9.000 9.001 -0.001
128 Na 1 9.000 9.005 -0.005
Total Charge -0.460
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402232099 0.0597767901
Core density on regular grids: 1151.9948822255 -0.0051177745
Total charge density on r-space grids: 0.0546590156
Total charge density g-space grids: 0.0546590156
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.577620403323635
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na -0.00316644 -0.00345688 0.00028021
2 1 Na -0.00242541 0.00059192 0.00088476
3 1 Na 0.00177492 0.00394548 -0.00260912
4 1 Na 0.00107339 0.00059302 -0.00495458
5 1 Na 0.00329334 0.00380836 -0.00024978
6 1 Na -0.00403150 0.00377801 -0.00146511
7 1 Na 0.00217221 0.00287729 0.00380223
8 1 Na 0.00240226 -0.00132755 0.00306527
9 1 Na -0.00093304 0.00272746 -0.00312280
10 1 Na -0.00086641 0.00100710 0.00227851
11 1 Na 0.00201821 0.00519010 0.00459920
12 1 Na -0.00438647 0.00023777 -0.00098843
13 1 Na 0.00240012 -0.00165523 -0.00040909
14 1 Na 0.00411553 -0.00190295 0.00250794
15 1 Na -0.00108407 0.00361783 0.00190076
16 1 Na 0.00181363 -0.00381826 -0.00151280
17 1 Na -0.00118658 0.00138406 0.00084568
18 1 Na 0.00000349 -0.00197453 -0.00191573
19 1 Na -0.00274224 0.00161806 -0.00103041
20 1 Na 0.00333343 0.00315049 -0.00238498
21 1 Na -0.00348713 0.00265368 0.00074183
22 1 Na -0.00176261 0.00223316 0.00058075
23 1 Na -0.00129195 0.00136415 0.00185331
24 1 Na -0.00284126 -0.00175856 0.00054844
25 1 Na -0.00181838 0.00437270 0.00350417
26 1 Na -0.00163196 0.00192776 -0.00128831
27 1 Na -0.00260574 0.00232208 -0.00242888
28 1 Na -0.00147735 0.00163896 0.00152381
29 1 Na 0.00507967 0.00422583 -0.00344679
30 1 Na -0.00050314 0.00208012 -0.00001354
31 1 Na -0.00150324 -0.00175448 0.00227908
32 1 Na 0.00384779 -0.00321127 0.00156645
33 1 Na 0.00072293 -0.00022247 0.00020652
34 1 Na -0.00101607 -0.00380736 0.00437443
35 1 Na 0.00331965 -0.00559033 0.00403945
36 1 Na -0.00027564 -0.00142893 0.00073346
37 1 Na -0.00484109 0.00365003 0.00213019
38 1 Na 0.00112636 0.00382723 -0.00344885
39 1 Na 0.00181037 -0.00043679 0.00246972
40 1 Na 0.00147794 0.00296295 0.00021807
41 1 Na 0.00029356 0.00032843 0.00355243
42 1 Na 0.00187044 -0.00201377 0.00204044
43 1 Na 0.00288139 0.00097472 0.00159764
44 1 Na -0.00031212 0.00292515 0.00345228
45 1 Na 0.00470525 0.00344978 0.00372497
46 1 Na -0.00085514 0.00186860 -0.00318856
47 1 Na -0.00365689 -0.00049860 -0.00111108
48 1 Na -0.00238435 -0.00188607 0.00199622
49 1 Na 0.00207188 -0.00131664 0.00131457
50 1 Na -0.00358267 0.00182626 -0.00129546
51 1 Na -0.00303971 0.00236410 0.00274671
52 1 Na 0.00052519 -0.00217121 0.00053689
53 1 Na -0.00289617 0.00004571 0.00275005
54 1 Na 0.00155703 0.00119540 -0.00037537
55 1 Na 0.00297817 -0.00117845 0.00467262
56 1 Na -0.00407671 -0.00335485 -0.00406745
57 1 Na -0.00053998 0.00394505 0.00330512
58 1 Na 0.00340879 0.00201017 -0.00170679
59 1 Na 0.00036737 0.00258465 -0.00083485
60 1 Na -0.00117085 0.00083243 0.00043761
61 1 Na 0.00272962 -0.00519317 0.00182638
62 1 Na -0.00236466 -0.00216586 0.00057998
63 1 Na -0.00140658 -0.00028682 0.00020861
64 1 Na 0.00251897 0.00525751 0.00460455
65 1 Na -0.00372562 0.00274837 0.00175876
66 1 Na 0.00114338 -0.00465557 -0.00122363
67 1 Na 0.00474605 0.00505809 -0.00042354
68 1 Na -0.00098825 -0.00522408 -0.00325717
69 1 Na -0.00206510 -0.00002012 0.00041325
70 1 Na 0.00213369 -0.00171240 0.00186460
71 1 Na -0.00473548 0.00271478 -0.00173123
72 1 Na 0.00341541 -0.00389824 0.00216523
73 1 Na -0.00357095 -0.00496497 -0.00377179
74 1 Na 0.00277111 -0.00251032 -0.00450481
75 1 Na -0.00407267 0.00302630 0.00175147
76 1 Na 0.00429022 -0.00436671 0.00059936
77 1 Na -0.00257479 0.00133359 0.00277018
78 1 Na 0.00216430 0.00080434 0.00113177
79 1 Na -0.00137824 -0.00069119 -0.00113535
80 1 Na 0.00013399 0.00141587 0.00208015
81 1 Na 0.00201323 0.00363495 0.00268335
82 1 Na -0.00250336 -0.00208024 -0.00318839
83 1 Na -0.00335073 -0.00510011 0.00258003
84 1 Na 0.00211698 -0.00031886 0.00371209
85 1 Na -0.00214489 0.00076769 0.00206318
86 1 Na -0.00041891 -0.00253892 0.00213649
87 1 Na 0.00321608 -0.00383253 0.00360091
88 1 Na 0.00386551 0.00462081 -0.00424701
89 1 Na 0.00519776 0.00027818 -0.00224338
90 1 Na -0.00149338 -0.00312007 -0.00025836
91 1 Na 0.00370138 0.00168079 -0.00136234
92 1 Na -0.00299233 0.00070432 0.00123360
93 1 Na 0.00108200 0.00193655 -0.00167020
94 1 Na -0.00072602 -0.00456218 -0.00354760
95 1 Na -0.00154591 0.00027077 -0.00130354
96 1 Na -0.00097610 -0.00043749 -0.00267820
97 1 Na 0.00471786 -0.00251805 0.00186603
98 1 Na -0.00119835 -0.00533428 -0.00425395
99 1 Na 0.00328457 -0.00336633 0.00255968
100 1 Na 0.00170110 -0.00391664 0.00064901
101 1 Na -0.00116855 -0.00401388 0.00131628
102 1 Na 0.00190700 -0.00558733 0.00020594
103 1 Na -0.00020120 -0.00143904 0.00018933
104 1 Na -0.00044011 0.00047330 0.00229270
105 1 Na 0.00178245 0.00204947 0.00178132
106 1 Na -0.00571163 -0.00253010 -0.00220351
107 1 Na 0.00267479 -0.00130002 -0.00103271
108 1 Na 0.00291966 0.00186985 -0.00249083
109 1 Na 0.00431251 0.00196712 0.00490864
110 1 Na 0.00020917 0.00117017 0.00060238
111 1 Na 0.00172840 0.00074302 0.00165385
112 1 Na -0.00151595 -0.00091231 0.00427397
113 1 Na -0.00309407 0.00413506 -0.00142340
114 1 Na -0.00105463 -0.00294288 0.00200176
115 1 Na 0.00110776 0.00094459 0.00080572
116 1 Na 0.00457334 0.00349946 0.00073738
117 1 Na 0.00234452 -0.00162953 0.00068224
118 1 Na -0.00390912 0.00398999 0.00017837
119 1 Na 0.00335704 -0.00471364 0.00454836
120 1 Na -0.00167001 -0.00431278 -0.00121262
121 1 Na -0.00158582 0.00157438 -0.00330057
122 1 Na 0.00345594 -0.00367312 -0.00203452
123 1 Na 0.00136718 -0.00318491 -0.00064917
124 1 Na -0.00187102 0.00335697 0.00440581
125 1 Na -0.00420720 -0.00013747 0.00359148
126 1 Na 0.00055441 0.00108761 -0.00001564
127 1 Na -0.00248437 0.00253232 -0.00083742
128 1 Na -0.00159170 -0.00157806 -0.00039755
SUM OF ATOMIC FORCES 0.00855165 0.00224688 0.05782879 0.05850084
Centre of mass motion (COM): x = 0.0000087750
y = 0.0000081620
z = 0.0000061475
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 33
TIME [fs] = 16.500000
CONSERVED QUANTITY [hartree] = -0.603735844391E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 303.98 259.47
ENERGY DRIFT PER ATOM [K] = 0.790907115269E+01 0.190938931892E+01
POTENTIAL ENERGY[hartree] = -0.603757762040E+04 -0.603757202784E+04
KINETIC ENERGY [hartree] = 0.211562524639E+00 0.203391713816E+00
TEMPERATURE [K] = 350.688 337.144
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4226
Total number of matrix elements: 342306
Average number of particle pairs: 67
Maximum number of particle pairs: 85
Average number of matrix element: 5349
Maximum number of matrix elements: 6885
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4034
Percentage non-zero blocks: 48.86
Average number of blocks per CPU: 64
Maximum number of blocks per CPU: 77
Average number of matrix elements per CPU: 5116
Maximum number of matrix elements per CPU: 6247
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9403006045 0.0596993955
Core density on regular grids: 1151.9948826683 -0.0051173317
Total charge density on r-space grids: 0.0545820638
Total charge density g-space grids: 0.0545820638
1 Broy./Diag. 0.10E+00 4.7 0.02049316 -6037.5742490104 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9403004932 0.0596995068
Core density on regular grids: 1151.9948826683 -0.0051173317
Total charge density on r-space grids: 0.0545821751
Total charge density g-space grids: 0.0545821751
2 Broy./Diag. 0.10E+00 6.8 0.00009190 -6037.5722850057 1.96E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402995798 0.0597004202
Core density on regular grids: 1151.9948826683 -0.0051173317
Total charge density on r-space grids: 0.0545830885
Total charge density g-space grids: 0.0545830885
3 Broy./Diag. 0.10E+00 7.7 0.00070811 -6037.5741290403 -1.84E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402995079 0.0597004921
Core density on regular grids: 1151.9948826683 -0.0051173317
Total charge density on r-space grids: 0.0545831603
Total charge density g-space grids: 0.0545831603
4 Broy./Diag. 0.10E+00 8.1 0.00010701 -6037.5753267306 -1.20E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402993985 0.0597006015
Core density on regular grids: 1151.9948826683 -0.0051173317
Total charge density on r-space grids: 0.0545832698
Total charge density g-space grids: 0.0545832698
5 Broy./Diag. 0.10E+00 8.7 0.00021628 -6037.5759565172 -6.30E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402994495 0.0597005505
Core density on regular grids: 1151.9948826683 -0.0051173317
Total charge density on r-space grids: 0.0545832187
Total charge density g-space grids: 0.0545832187
6 Broy./Diag. 0.10E+00 9.5 0.00014241 -6037.5765452416 -5.89E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402995436 0.0597004564
Core density on regular grids: 1151.9948826683 -0.0051173317
Total charge density on r-space grids: 0.0545831247
Total charge density g-space grids: 0.0545831247
7 Broy./Diag. 0.10E+00 10.4 0.00023881 -6037.5770556174 -5.10E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402995422 0.0597004578
Core density on regular grids: 1151.9948826683 -0.0051173317
Total charge density on r-space grids: 0.0545831261
Total charge density g-space grids: 0.0545831261
8 Broy./Diag. 0.10E+00 11.5 0.00002335 -6037.5776012307 -5.46E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402995323 0.0597004677
Core density on regular grids: 1151.9948826683 -0.0051173317
Total charge density on r-space grids: 0.0545831360
Total charge density g-space grids: 0.0545831360
9 Broy./Diag. 0.10E+00 12.8 0.00007483 -6037.5777344612 -1.33E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402995305 0.0597004695
Core density on regular grids: 1151.9948826683 -0.0051173317
Total charge density on r-space grids: 0.0545831378
Total charge density g-space grids: 0.0545831378
10 Broy./Diag. 0.10E+00 14.2 0.00000589 -6037.5778628045 -1.28E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402995239 0.0597004761
Core density on regular grids: 1151.9948826683 -0.0051173317
Total charge density on r-space grids: 0.0545831444
Total charge density g-space grids: 0.0545831444
11 Broy./Diag. 0.10E+00 14.2 0.00002364 -6037.5778421694 2.06E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402995236 0.0597004764
Core density on regular grids: 1151.9948826683 -0.0051173317
Total charge density on r-space grids: 0.0545831446
Total charge density g-space grids: 0.0545831446
12 Broy./Diag. 0.10E+00 14.2 0.00000815 -6037.5778148687 2.73E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402995238 0.0597004762
Core density on regular grids: 1151.9948826683 -0.0051173317
Total charge density on r-space grids: 0.0545831444
Total charge density g-space grids: 0.0545831444
13 Broy./Diag. 0.10E+00 14.2 0.00000846 -6037.5777929491 2.19E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402995256 0.0597004744
Core density on regular grids: 1151.9948826683 -0.0051173317
Total charge density on r-space grids: 0.0545831427
Total charge density g-space grids: 0.0545831427
14 Broy./Diag. 0.10E+00 14.2 0.00000513 -6037.5777766113 1.63E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402995268 0.0597004732
Core density on regular grids: 1151.9948826683 -0.0051173317
Total charge density on r-space grids: 0.0545831415
Total charge density g-space grids: 0.0545831415
15 Broy./Diag. 0.10E+00 14.2 0.00000416 -6037.5777635180 1.31E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402995265 0.0597004735
Core density on regular grids: 1151.9948826683 -0.0051173317
Total charge density on r-space grids: 0.0545831418
Total charge density g-space grids: 0.0545831418
16 Broy./Diag. 0.10E+00 14.3 0.00000115 -6037.5777535372 9.98E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402995254 0.0597004746
Core density on regular grids: 1151.9948826683 -0.0051173317
Total charge density on r-space grids: 0.0545831428
Total charge density g-space grids: 0.0545831428
17 Broy./Diag. 0.10E+00 14.2 0.00000362 -6037.5777499330 3.60E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402995254 0.0597004746
Core density on regular grids: 1151.9948826683 -0.0051173317
Total charge density on r-space grids: 0.0545831428
Total charge density g-space grids: 0.0545831428
18 Broy./Diag. 0.10E+00 14.2 0.00000016 -6037.5777451250 4.81E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402995256 0.0597004744
Core density on regular grids: 1151.9948826683 -0.0051173317
Total charge density on r-space grids: 0.0545831427
Total charge density g-space grids: 0.0545831427
19 Broy./Diag. 0.10E+00 14.2 0.00000090 -6037.5777436420 1.48E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402995256 0.0597004744
Core density on regular grids: 1151.9948826683 -0.0051173317
Total charge density on r-space grids: 0.0545831427
Total charge density g-space grids: 0.0545831427
20 Broy./Diag. 0.10E+00 14.2 0.00000008 -6037.5777421256 1.52E-06
*** SCF run converged in 20 steps ***
Electronic density on regular grids: -1151.9402995256 0.0597004744
Core density on regular grids: 1151.9948826683 -0.0051173317
Total charge density on r-space grids: 0.0545831427
Total charge density g-space grids: 0.0545831427
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.76609222579191
Hartree energy: 3418.75973244044508
Exchange-correlation energy: -901.45357910339771
Electronic entropic energy: -0.01924280157979
Fermi energy: 0.04207847957978
Total energy: -6037.57774212561071
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.983884 0.016116
2 Na 1 9.004762 -0.004762
3 Na 1 9.001003 -0.001003
4 Na 1 9.016919 -0.016919
5 Na 1 8.973271 0.026729
6 Na 1 9.005585 -0.005585
7 Na 1 8.994220 0.005780
8 Na 1 9.009500 -0.009500
9 Na 1 8.998792 0.001208
10 Na 1 9.005631 -0.005631
11 Na 1 8.984715 0.015285
12 Na 1 9.003740 -0.003740
13 Na 1 9.006028 -0.006028
14 Na 1 8.994433 0.005567
15 Na 1 9.007245 -0.007245
16 Na 1 8.978300 0.021700
17 Na 1 8.977855 0.022145
18 Na 1 9.010745 -0.010745
19 Na 1 8.998203 0.001797
20 Na 1 8.999026 0.000974
21 Na 1 8.993920 0.006080
22 Na 1 9.002888 -0.002888
23 Na 1 9.000130 -0.000130
24 Na 1 8.996725 0.003275
25 Na 1 8.997074 0.002926
26 Na 1 9.011770 -0.011770
27 Na 1 8.992090 0.007910
28 Na 1 9.009692 -0.009692
29 Na 1 8.993943 0.006057
30 Na 1 8.996667 0.003333
31 Na 1 8.986180 0.013820
32 Na 1 9.008399 -0.008399
33 Na 1 8.995736 0.004264
34 Na 1 9.001245 -0.001245
35 Na 1 8.989713 0.010287
36 Na 1 9.001787 -0.001787
37 Na 1 8.996324 0.003676
38 Na 1 9.006283 -0.006283
39 Na 1 9.010588 -0.010588
40 Na 1 9.005146 -0.005146
41 Na 1 8.998184 0.001816
42 Na 1 9.000576 -0.000576
43 Na 1 9.004280 -0.004280
44 Na 1 9.004997 -0.004997
45 Na 1 8.984685 0.015315
46 Na 1 9.009049 -0.009049
47 Na 1 8.988811 0.011189
48 Na 1 9.008657 -0.008657
49 Na 1 9.014124 -0.014124
50 Na 1 9.004932 -0.004932
51 Na 1 9.011553 -0.011553
52 Na 1 9.004191 -0.004191
53 Na 1 9.004322 -0.004322
54 Na 1 9.000434 -0.000434
55 Na 1 8.999853 0.000147
56 Na 1 9.001695 -0.001695
57 Na 1 8.999491 0.000509
58 Na 1 8.989117 0.010883
59 Na 1 8.990620 0.009380
60 Na 1 9.010347 -0.010347
61 Na 1 8.990810 0.009190
62 Na 1 8.999067 0.000933
63 Na 1 9.011152 -0.011152
64 Na 1 8.998489 0.001511
65 Na 1 9.000917 -0.000917
66 Na 1 9.003637 -0.003637
67 Na 1 8.999859 0.000141
68 Na 1 9.000863 -0.000863
69 Na 1 9.000493 -0.000493
70 Na 1 8.992427 0.007573
71 Na 1 9.007188 -0.007188
72 Na 1 8.999711 0.000289
73 Na 1 8.990875 0.009125
74 Na 1 9.005637 -0.005637
75 Na 1 8.993688 0.006312
76 Na 1 8.998726 0.001274
77 Na 1 8.988585 0.011415
78 Na 1 9.005434 -0.005434
79 Na 1 8.999261 0.000739
80 Na 1 9.008621 -0.008621
81 Na 1 8.982481 0.017519
82 Na 1 8.996845 0.003155
83 Na 1 8.997367 0.002633
84 Na 1 9.006031 -0.006031
85 Na 1 8.999146 0.000854
86 Na 1 9.009715 -0.009715
87 Na 1 8.989606 0.010394
88 Na 1 8.997929 0.002071
89 Na 1 9.003916 -0.003916
90 Na 1 9.002407 -0.002407
91 Na 1 8.993945 0.006055
92 Na 1 9.005823 -0.005823
93 Na 1 8.986565 0.013435
94 Na 1 9.005054 -0.005054
95 Na 1 8.988744 0.011256
96 Na 1 8.993841 0.006159
97 Na 1 9.013297 -0.013297
98 Na 1 9.006478 -0.006478
99 Na 1 8.991779 0.008221
100 Na 1 9.004501 -0.004501
101 Na 1 8.998682 0.001318
102 Na 1 8.994752 0.005248
103 Na 1 8.998993 0.001007
104 Na 1 8.998798 0.001202
105 Na 1 8.987671 0.012329
106 Na 1 9.013576 -0.013576
107 Na 1 9.010167 -0.010167
108 Na 1 9.008476 -0.008476
109 Na 1 9.001421 -0.001421
110 Na 1 8.997142 0.002858
111 Na 1 9.014682 -0.014682
112 Na 1 9.000501 -0.000501
113 Na 1 9.003361 -0.003361
114 Na 1 9.011340 -0.011340
115 Na 1 8.977643 0.022357
116 Na 1 9.006986 -0.006986
117 Na 1 9.002431 -0.002431
118 Na 1 9.003294 -0.003294
119 Na 1 9.001174 -0.001174
120 Na 1 9.006214 -0.006214
121 Na 1 8.991809 0.008191
122 Na 1 9.004711 -0.004711
123 Na 1 9.005042 -0.005042
124 Na 1 9.007492 -0.007492
125 Na 1 9.003738 -0.003738
126 Na 1 8.997617 0.002383
127 Na 1 8.999226 0.000774
128 Na 1 9.002077 -0.002077
# Total charge 1152.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.006 -0.006
2 Na 1 9.000 9.002 -0.002
3 Na 1 9.000 9.004 -0.004
4 Na 1 9.000 9.004 -0.004
5 Na 1 9.000 9.007 -0.007
6 Na 1 9.000 9.004 -0.004
7 Na 1 9.000 9.008 -0.008
8 Na 1 9.000 9.003 -0.003
9 Na 1 9.000 9.006 -0.006
10 Na 1 9.000 9.004 -0.004
11 Na 1 9.000 8.999 0.001
12 Na 1 9.000 9.002 -0.002
13 Na 1 9.000 9.003 -0.003
14 Na 1 9.000 9.006 -0.006
15 Na 1 9.000 9.003 -0.003
16 Na 1 9.000 9.003 -0.003
17 Na 1 9.000 9.006 -0.006
18 Na 1 9.000 9.003 -0.003
19 Na 1 9.000 9.003 -0.003
20 Na 1 9.000 9.004 -0.004
21 Na 1 9.000 9.003 -0.003
22 Na 1 9.000 9.006 -0.006
23 Na 1 9.000 9.008 -0.008
24 Na 1 9.000 9.002 -0.002
25 Na 1 9.000 9.006 -0.006
26 Na 1 9.000 9.003 -0.003
27 Na 1 9.000 9.004 -0.004
28 Na 1 9.000 9.004 -0.004
29 Na 1 9.000 9.005 -0.005
30 Na 1 9.000 9.005 -0.005
31 Na 1 9.000 9.005 -0.005
32 Na 1 9.000 9.003 -0.003
33 Na 1 9.000 9.005 -0.005
34 Na 1 9.000 9.007 -0.007
35 Na 1 9.000 9.006 -0.006
36 Na 1 9.000 9.003 -0.003
37 Na 1 9.000 9.005 -0.005
38 Na 1 9.000 9.004 -0.004
39 Na 1 9.000 9.001 -0.001
40 Na 1 9.000 9.005 -0.005
41 Na 1 9.000 9.003 -0.003
42 Na 1 9.000 9.002 -0.002
43 Na 1 9.000 9.002 -0.002
44 Na 1 9.000 9.002 -0.002
45 Na 1 9.000 9.004 -0.004
46 Na 1 9.000 9.004 -0.004
47 Na 1 9.000 9.002 -0.002
48 Na 1 9.000 9.001 -0.001
49 Na 1 9.000 9.007 -0.007
50 Na 1 9.000 9.003 -0.003
51 Na 1 9.000 9.001 -0.001
52 Na 1 9.000 9.005 -0.005
53 Na 1 9.000 9.003 -0.003
54 Na 1 9.000 9.004 -0.004
55 Na 1 9.000 9.004 -0.004
56 Na 1 9.000 9.002 -0.002
57 Na 1 9.000 8.998 0.002
58 Na 1 9.000 9.005 -0.005
59 Na 1 9.000 9.001 -0.001
60 Na 1 9.000 9.004 -0.004
61 Na 1 9.000 9.003 -0.003
62 Na 1 9.000 9.000 -0.000
63 Na 1 9.000 9.001 -0.001
64 Na 1 9.000 9.005 -0.005
65 Na 1 9.000 9.006 -0.006
66 Na 1 9.000 9.002 -0.002
67 Na 1 9.000 9.005 -0.005
68 Na 1 9.000 9.005 -0.005
69 Na 1 9.000 9.005 -0.005
70 Na 1 9.000 9.004 -0.004
71 Na 1 9.000 9.003 -0.003
72 Na 1 9.000 9.002 -0.002
73 Na 1 9.000 9.002 -0.002
74 Na 1 9.000 9.005 -0.005
75 Na 1 9.000 9.002 -0.002
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.006 -0.006
78 Na 1 9.000 9.003 -0.003
79 Na 1 9.000 9.004 -0.004
80 Na 1 9.000 9.000 0.000
81 Na 1 9.000 9.008 -0.008
82 Na 1 9.000 9.005 -0.005
83 Na 1 9.000 9.007 -0.007
84 Na 1 9.000 9.002 -0.002
85 Na 1 9.000 9.005 -0.005
86 Na 1 9.000 9.005 -0.005
87 Na 1 9.000 9.005 -0.005
88 Na 1 9.000 9.004 -0.004
89 Na 1 9.000 9.006 -0.006
90 Na 1 9.000 9.002 -0.002
91 Na 1 9.000 9.003 -0.003
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.005 -0.005
94 Na 1 9.000 9.004 -0.004
95 Na 1 9.000 9.003 -0.003
96 Na 1 9.000 9.005 -0.005
97 Na 1 9.000 9.002 -0.002
98 Na 1 9.000 9.004 -0.004
99 Na 1 9.000 9.004 -0.004
100 Na 1 9.000 9.002 -0.002
101 Na 1 9.000 9.006 -0.006
102 Na 1 9.000 9.002 -0.002
103 Na 1 9.000 9.003 -0.003
104 Na 1 9.000 9.004 -0.004
105 Na 1 9.000 9.001 -0.001
106 Na 1 9.000 9.007 -0.007
107 Na 1 9.000 9.003 -0.003
108 Na 1 9.000 9.003 -0.003
109 Na 1 9.000 9.005 -0.005
110 Na 1 9.000 9.004 -0.004
111 Na 1 9.000 9.001 -0.001
112 Na 1 9.000 9.003 -0.003
113 Na 1 9.000 9.007 -0.007
114 Na 1 9.000 9.005 -0.005
115 Na 1 9.000 9.001 -0.001
116 Na 1 9.000 9.004 -0.004
117 Na 1 9.000 9.000 -0.000
118 Na 1 9.000 9.003 -0.003
119 Na 1 9.000 9.003 -0.003
120 Na 1 9.000 9.002 -0.002
121 Na 1 9.000 9.001 -0.001
122 Na 1 9.000 9.002 -0.002
123 Na 1 9.000 9.002 -0.002
124 Na 1 9.000 9.003 -0.003
125 Na 1 9.000 9.002 -0.002
126 Na 1 9.000 9.004 -0.004
127 Na 1 9.000 9.001 -0.001
128 Na 1 9.000 9.005 -0.005
Total Charge -0.460
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402995256 0.0597004744
Core density on regular grids: 1151.9948826683 -0.0051173317
Total charge density on r-space grids: 0.0545831427
Total charge density g-space grids: 0.0545831427
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.577743879330228
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na -0.00372463 -0.00316656 0.00049225
2 1 Na -0.00272989 0.00078629 0.00113663
3 1 Na 0.00199796 0.00419824 -0.00224525
4 1 Na 0.00028997 0.00114101 0.00439565
5 1 Na 0.00261503 0.00404177 -0.00045586
6 1 Na -0.00437316 0.00411353 -0.00196720
7 1 Na 0.00200681 0.00307468 0.00348008
8 1 Na 0.00301021 -0.00085900 0.00343159
9 1 Na -0.00043879 0.00232848 -0.00274582
10 1 Na -0.00065002 0.00022803 0.00249096
11 1 Na 0.00222149 0.00452345 0.00479616
12 1 Na 0.00478414 0.00045729 -0.00150938
13 1 Na 0.00222400 -0.00187820 0.00003377
14 1 Na 0.00435952 -0.00172657 0.00219354
15 1 Na -0.00085229 0.00301763 0.00175401
16 1 Na 0.00069625 -0.00401229 -0.00213642
17 1 Na -0.00100552 0.00186780 0.00043036
18 1 Na 0.00020550 -0.00218300 -0.00213701
19 1 Na -0.00297797 0.00146152 -0.00086390
20 1 Na 0.00360215 0.00285326 -0.00261077
21 1 Na -0.00375427 0.00252138 -0.00004915
22 1 Na -0.00133718 0.00211044 0.00080372
23 1 Na -0.00179825 0.00114621 0.00216273
24 1 Na -0.00294022 -0.00155598 0.00035173
25 1 Na -0.00139616 0.00404022 0.00372157
26 1 Na -0.00214795 0.00158153 -0.00179776
27 1 Na -0.00287851 0.00288976 -0.00268447
28 1 Na -0.00169369 0.00147513 0.00138168
29 1 Na -0.00475383 0.00413785 -0.00376205
30 1 Na 0.00037735 0.00148656 0.00018149
31 1 Na -0.00132988 -0.00115485 0.00191882
32 1 Na 0.00419434 -0.00351095 0.00116646
33 1 Na 0.00001904 -0.00067621 -0.00023863
34 1 Na -0.00123192 -0.00345723 0.00466359
35 1 Na 0.00267861 0.00427203 0.00432335
36 1 Na 0.00017576 -0.00100743 0.00054395
37 1 Na -0.00408246 0.00318946 0.00236597
38 1 Na 0.00134700 0.00319214 -0.00365526
39 1 Na 0.00161443 -0.00025415 0.00230788
40 1 Na 0.00201755 0.00280055 -0.00000067
41 1 Na 0.00011738 0.00016329 0.00415168
42 1 Na 0.00252634 -0.00158768 0.00269708
43 1 Na 0.00315702 0.00122281 0.00183703
44 1 Na -0.00051678 0.00317947 0.00329785
45 1 Na -0.00507089 0.00421609 0.00363198
46 1 Na -0.00064962 0.00207852 -0.00285302
47 1 Na -0.00388680 -0.00070607 -0.00034247
48 1 Na -0.00263262 -0.00242195 0.00193509
49 1 Na 0.00265069 -0.00115608 0.00157050
50 1 Na -0.00387070 0.00208770 -0.00151747
51 1 Na -0.00329251 0.00218682 0.00260970
52 1 Na 0.00006571 -0.00179276 0.00004019
53 1 Na -0.00311928 -0.00075213 0.00239320
54 1 Na 0.00139138 0.00105249 -0.00055995
55 1 Na 0.00354328 -0.00096755 -0.00464215
56 1 Na -0.00365535 -0.00294113 -0.00391438
57 1 Na -0.00107534 0.00388004 0.00353046
58 1 Na 0.00280696 0.00221812 -0.00118381
59 1 Na 0.00018489 0.00247086 -0.00132840
60 1 Na -0.00133419 0.00102796 0.00061765
61 1 Na 0.00294394 -0.00545038 0.00142779
62 1 Na -0.00257492 -0.00178869 0.00040344
63 1 Na -0.00128596 -0.00042732 0.00035354
64 1 Na 0.00210310 0.00554155 0.00429592
65 1 Na -0.00336233 0.00236369 0.00124453
66 1 Na 0.00093568 -0.00432812 -0.00071411
67 1 Na 0.00505689 0.00472617 -0.00095438
68 1 Na -0.00150606 -0.00563031 0.00648876
69 1 Na -0.00229054 -0.00025004 0.00020129
70 1 Na 0.00182745 -0.00194213 0.00266082
71 1 Na -0.00508677 0.00237160 -0.00260349
72 1 Na 0.00328945 -0.00356461 0.00237131
73 1 Na -0.00385113 -0.00418561 -0.00406738
74 1 Na 0.00298980 -0.00301479 -0.00417385
75 1 Na -0.00378665 0.00331911 0.00192840
76 1 Na -0.00528787 -0.00364953 0.00079360
77 1 Na -0.00220366 0.00182497 0.00212999
78 1 Na 0.00248174 0.00060750 0.00166152
79 1 Na -0.00159638 -0.00048299 -0.00067744
80 1 Na -0.00010045 0.00071233 0.00234132
81 1 Na 0.00222868 0.00282330 0.00153932
82 1 Na -0.00181533 -0.00226690 -0.00280885
83 1 Na -0.00318746 -0.00439251 0.00229299
84 1 Na 0.00232136 -0.00081127 0.00339612
85 1 Na -0.00176835 0.00099149 0.00229877
86 1 Na -0.00023465 -0.00275480 0.00178242
87 1 Na 0.00311927 0.00562829 0.00354307
88 1 Na 0.00349357 0.00502081 -0.00456469
89 1 Na 0.00446895 -0.00024624 -0.00175072
90 1 Na -0.00131439 -0.00337606 -0.00003628
91 1 Na 0.00395806 0.00197044 -0.00049240
92 1 Na -0.00327395 0.00049049 0.00101960
93 1 Na 0.00128789 0.00178127 -0.00101954
94 1 Na -0.00051362 -0.00480904 -0.00318591
95 1 Na -0.00115662 0.00008020 -0.00075032
96 1 Na -0.00116351 -0.00064242 -0.00253721
97 1 Na 0.00444342 -0.00272226 0.00238596
98 1 Na -0.00139826 -0.00563675 -0.00392166
99 1 Na 0.00312870 -0.00362977 0.00239716
100 1 Na 0.00151167 -0.00357084 0.00047738
101 1 Na -0.00068425 -0.00367308 0.00152544
102 1 Na 0.00102665 -0.00481856 0.00041236
103 1 Na -0.00034790 -0.00104861 0.00038046
104 1 Na -0.00062138 0.00071494 0.00216080
105 1 Na 0.00182021 0.00165067 0.00157552
106 1 Na -0.00502671 -0.00268934 -0.00270385
107 1 Na 0.00234717 -0.00055706 -0.00151812
108 1 Na 0.00350627 0.00147458 -0.00230484
109 1 Na 0.00418735 0.00174630 0.00463128
110 1 Na -0.00022272 0.00134792 0.00020661
111 1 Na 0.00138500 0.00117453 0.00182257
112 1 Na -0.00199043 -0.00143970 0.00401972
113 1 Na -0.00210678 0.00432309 -0.00123755
114 1 Na -0.00121501 -0.00277874 0.00163811
115 1 Na 0.00189104 0.00052068 0.00156621
116 1 Na 0.00425275 0.00332885 0.00124002
117 1 Na 0.00217069 -0.00126060 0.00090056
118 1 Na 0.00580509 0.00365840 -0.00002697
119 1 Na 0.00318337 -0.00493608 -0.00529018
120 1 Na -0.00216231 -0.00404457 -0.00142000
121 1 Na -0.00180074 0.00183747 -0.00360845
122 1 Na 0.00331397 -0.00330120 -0.00222688
123 1 Na 0.00117730 -0.00281710 -0.00042791
124 1 Na -0.00209905 0.00268364 0.00464661
125 1 Na -0.00389186 -0.00032506 0.00380235
126 1 Na 0.00015540 0.00132340 -0.00046116
127 1 Na -0.00210445 0.00202226 -0.00037578
128 1 Na -0.00181251 -0.00141167 -0.00058686
SUM OF ATOMIC FORCES -0.00535300 0.02033783 0.05715597 0.06090227
Centre of mass motion (COM): x = 0.0000087881
y = 0.0000082122
z = 0.0000063751
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 34
TIME [fs] = 17.000000
CONSERVED QUANTITY [hartree] = -0.603735833554E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 247.25 259.12
ENERGY DRIFT PER ATOM [K] = 0.817641035463E+01 0.209371346703E+01
POTENTIAL ENERGY[hartree] = -0.603757774388E+04 -0.603757219596E+04
KINETIC ENERGY [hartree] = 0.212132602674E+00 0.203648798783E+00
TEMPERATURE [K] = 351.633 337.570
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4226
Total number of matrix elements: 342306
Average number of particle pairs: 67
Maximum number of particle pairs: 85
Average number of matrix element: 5349
Maximum number of matrix elements: 6885
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4034
Percentage non-zero blocks: 48.86
Average number of blocks per CPU: 64
Maximum number of blocks per CPU: 77
Average number of matrix elements per CPU: 5116
Maximum number of matrix elements per CPU: 6247
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9403729759 0.0596270241
Core density on regular grids: 1151.9948847457 -0.0051152543
Total charge density on r-space grids: 0.0545117698
Total charge density g-space grids: 0.0545117698
1 Broy./Diag. 0.10E+00 4.7 0.01957179 -6037.5740621302 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9403728565 0.0596271435
Core density on regular grids: 1151.9948847457 -0.0051152543
Total charge density on r-space grids: 0.0545118892
Total charge density g-space grids: 0.0545118892
2 Broy./Diag. 0.10E+00 6.8 0.00008644 -6037.5730329549 1.03E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9403718986 0.0596281014
Core density on regular grids: 1151.9948847457 -0.0051152543
Total charge density on r-space grids: 0.0545128471
Total charge density g-space grids: 0.0545128471
3 Broy./Diag. 0.10E+00 7.7 0.00067283 -6037.5744498434 -1.42E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9403718112 0.0596281888
Core density on regular grids: 1151.9948847457 -0.0051152543
Total charge density on r-space grids: 0.0545129345
Total charge density g-space grids: 0.0545129345
4 Broy./Diag. 0.10E+00 8.1 0.00008714 -6037.5754117811 -9.62E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9403716783 0.0596283217
Core density on regular grids: 1151.9948847457 -0.0051152543
Total charge density on r-space grids: 0.0545130674
Total charge density g-space grids: 0.0545130674
5 Broy./Diag. 0.10E+00 8.7 0.00018888 -6037.5759853162 -5.74E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9403717235 0.0596282765
Core density on regular grids: 1151.9948847457 -0.0051152543
Total charge density on r-space grids: 0.0545130222
Total charge density g-space grids: 0.0545130222
6 Broy./Diag. 0.10E+00 9.5 0.00008254 -6037.5765357625 -5.50E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9403718310 0.0596281690
Core density on regular grids: 1151.9948847457 -0.0051152543
Total charge density on r-space grids: 0.0545129147
Total charge density g-space grids: 0.0545129147
7 Broy./Diag. 0.10E+00 10.4 0.00017145 -6037.5770620325 -5.26E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9403718291 0.0596281709
Core density on regular grids: 1151.9948847457 -0.0051152543
Total charge density on r-space grids: 0.0545129166
Total charge density g-space grids: 0.0545129166
8 Broy./Diag. 0.10E+00 11.5 0.00001429 -6037.5776682180 -6.06E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9403718142 0.0596281858
Core density on regular grids: 1151.9948847457 -0.0051152543
Total charge density on r-space grids: 0.0545129315
Total charge density g-space grids: 0.0545129315
9 Broy./Diag. 0.10E+00 12.8 0.00005996 -6037.5777870503 -1.19E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9403718129 0.0596281871
Core density on regular grids: 1151.9948847457 -0.0051152543
Total charge density on r-space grids: 0.0545129328
Total charge density g-space grids: 0.0545129328
10 Broy./Diag. 0.10E+00 14.2 0.00000777 -6037.5779156730 -1.29E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9403718091 0.0596281909
Core density on regular grids: 1151.9948847457 -0.0051152543
Total charge density on r-space grids: 0.0545129366
Total charge density g-space grids: 0.0545129366
11 Broy./Diag. 0.10E+00 14.2 0.00002629 -6037.5779029677 1.27E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9403718093 0.0596281907
Core density on regular grids: 1151.9948847457 -0.0051152543
Total charge density on r-space grids: 0.0545129364
Total charge density g-space grids: 0.0545129364
12 Broy./Diag. 0.10E+00 14.2 0.00000855 -6037.5778836159 1.94E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9403718097 0.0596281903
Core density on regular grids: 1151.9948847457 -0.0051152543
Total charge density on r-space grids: 0.0545129360
Total charge density g-space grids: 0.0545129360
13 Broy./Diag. 0.10E+00 14.2 0.00000677 -6037.5778604388 2.32E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9403718106 0.0596281894
Core density on regular grids: 1151.9948847457 -0.0051152543
Total charge density on r-space grids: 0.0545129352
Total charge density g-space grids: 0.0545129352
14 Broy./Diag. 0.10E+00 14.2 0.00000427 -6037.5778468864 1.36E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9403718116 0.0596281884
Core density on regular grids: 1151.9948847457 -0.0051152543
Total charge density on r-space grids: 0.0545129341
Total charge density g-space grids: 0.0545129341
15 Broy./Diag. 0.10E+00 14.2 0.00000541 -6037.5778385589 8.33E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9403718114 0.0596281886
Core density on regular grids: 1151.9948847457 -0.0051152543
Total charge density on r-space grids: 0.0545129343
Total charge density g-space grids: 0.0545129343
16 Broy./Diag. 0.10E+00 14.3 0.00000085 -6037.5778275214 1.10E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9403718104 0.0596281896
Core density on regular grids: 1151.9948847457 -0.0051152543
Total charge density on r-space grids: 0.0545129353
Total charge density g-space grids: 0.0545129353
17 Broy./Diag. 0.10E+00 14.2 0.00000344 -6037.5778237320 3.79E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9403718104 0.0596281896
Core density on regular grids: 1151.9948847457 -0.0051152543
Total charge density on r-space grids: 0.0545129353
Total charge density g-space grids: 0.0545129353
18 Broy./Diag. 0.10E+00 14.2 0.00000017 -6037.5778180543 5.68E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9403718105 0.0596281895
Core density on regular grids: 1151.9948847457 -0.0051152543
Total charge density on r-space grids: 0.0545129352
Total charge density g-space grids: 0.0545129352
19 Broy./Diag. 0.10E+00 14.2 0.00000095 -6037.5778164027 1.65E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9403718105 0.0596281895
Core density on regular grids: 1151.9948847457 -0.0051152543
Total charge density on r-space grids: 0.0545129352
Total charge density g-space grids: 0.0545129352
20 Broy./Diag. 0.10E+00 14.2 0.00000015 -6037.5778151048 1.30E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9403718106 0.0596281894
Core density on regular grids: 1151.9948847457 -0.0051152543
Total charge density on r-space grids: 0.0545129351
Total charge density g-space grids: 0.0545129351
21 Broy./Diag. 0.10E+00 14.2 0.00000028 -6037.5778154311 -3.26E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9403718106 0.0596281894
Core density on regular grids: 1151.9948847457 -0.0051152543
Total charge density on r-space grids: 0.0545129351
Total charge density g-space grids: 0.0545129351
22 Broy./Diag. 0.10E+00 14.2 0.00000015 -6037.5778160373 -6.06E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9403718106 0.0596281894
Core density on regular grids: 1151.9948847457 -0.0051152543
Total charge density on r-space grids: 0.0545129351
Total charge density g-space grids: 0.0545129351
23 Broy./Diag. 0.10E+00 14.2 0.00000012 -6037.5778167898 -7.52E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9403718106 0.0596281894
Core density on regular grids: 1151.9948847457 -0.0051152543
Total charge density on r-space grids: 0.0545129351
Total charge density g-space grids: 0.0545129351
24 Broy./Diag. 0.10E+00 14.2 0.00000002 -6037.5778170850 -2.95E-07
*** SCF run converged in 24 steps ***
Electronic density on regular grids: -1151.9403718106 0.0596281894
Core density on regular grids: 1151.9948847457 -0.0051152543
Total charge density on r-space grids: 0.0545129351
Total charge density g-space grids: 0.0545129351
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.76976956045837
Hartree energy: 3418.75714160033340
Exchange-correlation energy: -901.45479598551901
Electronic entropic energy: -0.01918737452890
Fermi energy: 0.04206085496956
Total energy: -6037.57781708500715
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.985700 0.014300
2 Na 1 9.011136 -0.011136
3 Na 1 9.000722 -0.000722
4 Na 1 9.020324 -0.020324
5 Na 1 8.972474 0.027526
6 Na 1 9.005710 -0.005710
7 Na 1 8.994149 0.005851
8 Na 1 9.010456 -0.010456
9 Na 1 8.998714 0.001286
10 Na 1 9.006713 -0.006713
11 Na 1 8.987024 0.012976
12 Na 1 8.992812 0.007188
13 Na 1 9.007008 -0.007008
14 Na 1 8.991743 0.008257
15 Na 1 9.007316 -0.007316
16 Na 1 8.978207 0.021793
17 Na 1 8.977258 0.022742
18 Na 1 9.011210 -0.011210
19 Na 1 8.999094 0.000906
20 Na 1 8.999981 0.000019
21 Na 1 8.994818 0.005182
22 Na 1 9.002996 -0.002996
23 Na 1 9.000115 -0.000115
24 Na 1 8.996785 0.003215
25 Na 1 8.997211 0.002789
26 Na 1 9.013171 -0.013171
27 Na 1 8.991603 0.008397
28 Na 1 9.009557 -0.009557
29 Na 1 8.993455 0.006545
30 Na 1 8.996836 0.003164
31 Na 1 8.985477 0.014523
32 Na 1 9.009724 -0.009724
33 Na 1 8.983735 0.016265
34 Na 1 9.006836 -0.006836
35 Na 1 8.986127 0.013873
36 Na 1 9.002360 -0.002360
37 Na 1 8.996727 0.003273
38 Na 1 9.009403 -0.009403
39 Na 1 9.010434 -0.010434
40 Na 1 9.006884 -0.006884
41 Na 1 8.995214 0.004786
42 Na 1 9.001431 -0.001431
43 Na 1 8.993722 0.006278
44 Na 1 9.004574 -0.004574
45 Na 1 8.990441 0.009559
46 Na 1 8.997326 0.002674
47 Na 1 8.989469 0.010531
48 Na 1 9.008620 -0.008620
49 Na 1 9.014657 -0.014657
50 Na 1 9.004588 -0.004588
51 Na 1 9.012568 -0.012568
52 Na 1 9.004129 -0.004129
53 Na 1 9.010482 -0.010482
54 Na 1 9.002119 -0.002119
55 Na 1 9.001093 -0.001093
56 Na 1 9.001434 -0.001434
57 Na 1 8.999477 0.000523
58 Na 1 8.990046 0.009954
59 Na 1 8.990570 0.009430
60 Na 1 9.010570 -0.010570
61 Na 1 8.990866 0.009134
62 Na 1 8.999900 0.000100
63 Na 1 9.010943 -0.010943
64 Na 1 9.000350 -0.000350
65 Na 1 9.000635 -0.000635
66 Na 1 9.004585 -0.004585
67 Na 1 8.999731 0.000269
68 Na 1 9.000799 -0.000799
69 Na 1 9.000085 -0.000085
70 Na 1 8.993184 0.006816
71 Na 1 8.995694 0.004306
72 Na 1 9.006114 -0.006114
73 Na 1 8.991193 0.008807
74 Na 1 9.005346 -0.005346
75 Na 1 8.995415 0.004585
76 Na 1 8.998885 0.001115
77 Na 1 8.988945 0.011055
78 Na 1 9.005794 -0.005794
79 Na 1 9.002339 -0.002339
80 Na 1 9.008606 -0.008606
81 Na 1 8.982377 0.017623
82 Na 1 8.996301 0.003699
83 Na 1 8.997422 0.002578
84 Na 1 9.006237 -0.006237
85 Na 1 8.999895 0.000105
86 Na 1 9.009191 -0.009191
87 Na 1 8.989980 0.010020
88 Na 1 8.998140 0.001860
89 Na 1 9.003918 -0.003918
90 Na 1 9.002915 -0.002915
91 Na 1 8.993480 0.006520
92 Na 1 9.005881 -0.005881
93 Na 1 8.986129 0.013871
94 Na 1 9.006471 -0.006471
95 Na 1 8.990348 0.009652
96 Na 1 8.999354 0.000646
97 Na 1 9.001325 -0.001325
98 Na 1 9.007793 -0.007793
99 Na 1 8.991924 0.008076
100 Na 1 9.004104 -0.004104
101 Na 1 8.998783 0.001217
102 Na 1 8.994523 0.005477
103 Na 1 8.996272 0.003728
104 Na 1 8.999310 0.000690
105 Na 1 8.989900 0.010100
106 Na 1 9.013068 -0.013068
107 Na 1 9.010234 -0.010234
108 Na 1 9.008602 -0.008602
109 Na 1 9.001408 -0.001408
110 Na 1 8.997270 0.002730
111 Na 1 9.014595 -0.014595
112 Na 1 9.000247 -0.000247
113 Na 1 9.003518 -0.003518
114 Na 1 9.011290 -0.011290
115 Na 1 8.977873 0.022127
116 Na 1 9.007661 -0.007661
117 Na 1 9.002657 -0.002657
118 Na 1 9.002640 -0.002640
119 Na 1 9.001125 -0.001125
120 Na 1 9.006259 -0.006259
121 Na 1 8.993232 0.006768
122 Na 1 9.005742 -0.005742
123 Na 1 9.005292 -0.005292
124 Na 1 9.007746 -0.007746
125 Na 1 9.003307 -0.003307
126 Na 1 8.997783 0.002217
127 Na 1 8.999813 0.000187
128 Na 1 9.002723 -0.002723
# Total charge 1152.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.006 -0.006
2 Na 1 9.000 9.002 -0.002
3 Na 1 9.000 9.004 -0.004
4 Na 1 9.000 9.004 -0.004
5 Na 1 9.000 9.007 -0.007
6 Na 1 9.000 9.004 -0.004
7 Na 1 9.000 9.008 -0.008
8 Na 1 9.000 9.003 -0.003
9 Na 1 9.000 9.006 -0.006
10 Na 1 9.000 9.005 -0.005
11 Na 1 9.000 8.999 0.001
12 Na 1 9.000 9.001 -0.001
13 Na 1 9.000 9.003 -0.003
14 Na 1 9.000 9.006 -0.006
15 Na 1 9.000 9.003 -0.003
16 Na 1 9.000 9.003 -0.003
17 Na 1 9.000 9.006 -0.006
18 Na 1 9.000 9.003 -0.003
19 Na 1 9.000 9.004 -0.004
20 Na 1 9.000 9.003 -0.003
21 Na 1 9.000 9.003 -0.003
22 Na 1 9.000 9.006 -0.006
23 Na 1 9.000 9.008 -0.008
24 Na 1 9.000 9.002 -0.002
25 Na 1 9.000 9.006 -0.006
26 Na 1 9.000 9.003 -0.003
27 Na 1 9.000 9.004 -0.004
28 Na 1 9.000 9.004 -0.004
29 Na 1 9.000 9.005 -0.005
30 Na 1 9.000 9.005 -0.005
31 Na 1 9.000 9.005 -0.005
32 Na 1 9.000 9.003 -0.003
33 Na 1 9.000 9.004 -0.004
34 Na 1 9.000 9.007 -0.007
35 Na 1 9.000 9.006 -0.006
36 Na 1 9.000 9.003 -0.003
37 Na 1 9.000 9.005 -0.005
38 Na 1 9.000 9.004 -0.004
39 Na 1 9.000 9.001 -0.001
40 Na 1 9.000 9.005 -0.005
41 Na 1 9.000 9.003 -0.003
42 Na 1 9.000 9.002 -0.002
43 Na 1 9.000 9.001 -0.001
44 Na 1 9.000 9.002 -0.002
45 Na 1 9.000 9.005 -0.005
46 Na 1 9.000 9.003 -0.003
47 Na 1 9.000 9.002 -0.002
48 Na 1 9.000 9.001 -0.001
49 Na 1 9.000 9.007 -0.007
50 Na 1 9.000 9.003 -0.003
51 Na 1 9.000 9.001 -0.001
52 Na 1 9.000 9.005 -0.005
53 Na 1 9.000 9.004 -0.004
54 Na 1 9.000 9.004 -0.004
55 Na 1 9.000 9.004 -0.004
56 Na 1 9.000 9.002 -0.002
57 Na 1 9.000 8.998 0.002
58 Na 1 9.000 9.004 -0.004
59 Na 1 9.000 9.001 -0.001
60 Na 1 9.000 9.004 -0.004
61 Na 1 9.000 9.003 -0.003
62 Na 1 9.000 9.000 -0.000
63 Na 1 9.000 9.001 -0.001
64 Na 1 9.000 9.005 -0.005
65 Na 1 9.000 9.006 -0.006
66 Na 1 9.000 9.002 -0.002
67 Na 1 9.000 9.005 -0.005
68 Na 1 9.000 9.005 -0.005
69 Na 1 9.000 9.005 -0.005
70 Na 1 9.000 9.003 -0.003
71 Na 1 9.000 9.003 -0.003
72 Na 1 9.000 9.002 -0.002
73 Na 1 9.000 9.001 -0.001
74 Na 1 9.000 9.004 -0.004
75 Na 1 9.000 9.002 -0.002
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.006 -0.006
78 Na 1 9.000 9.003 -0.003
79 Na 1 9.000 9.004 -0.004
80 Na 1 9.000 9.000 0.000
81 Na 1 9.000 9.008 -0.008
82 Na 1 9.000 9.005 -0.005
83 Na 1 9.000 9.007 -0.007
84 Na 1 9.000 9.002 -0.002
85 Na 1 9.000 9.005 -0.005
86 Na 1 9.000 9.004 -0.004
87 Na 1 9.000 9.005 -0.005
88 Na 1 9.000 9.004 -0.004
89 Na 1 9.000 9.006 -0.006
90 Na 1 9.000 9.002 -0.002
91 Na 1 9.000 9.003 -0.003
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.005 -0.005
94 Na 1 9.000 9.004 -0.004
95 Na 1 9.000 9.003 -0.003
96 Na 1 9.000 9.006 -0.006
97 Na 1 9.000 9.001 -0.001
98 Na 1 9.000 9.004 -0.004
99 Na 1 9.000 9.004 -0.004
100 Na 1 9.000 9.002 -0.002
101 Na 1 9.000 9.006 -0.006
102 Na 1 9.000 9.002 -0.002
103 Na 1 9.000 9.004 -0.004
104 Na 1 9.000 9.004 -0.004
105 Na 1 9.000 9.000 -0.000
106 Na 1 9.000 9.007 -0.007
107 Na 1 9.000 9.003 -0.003
108 Na 1 9.000 9.003 -0.003
109 Na 1 9.000 9.005 -0.005
110 Na 1 9.000 9.004 -0.004
111 Na 1 9.000 9.001 -0.001
112 Na 1 9.000 9.002 -0.002
113 Na 1 9.000 9.007 -0.007
114 Na 1 9.000 9.005 -0.005
115 Na 1 9.000 9.001 -0.001
116 Na 1 9.000 9.004 -0.004
117 Na 1 9.000 9.000 -0.000
118 Na 1 9.000 9.003 -0.003
119 Na 1 9.000 9.003 -0.003
120 Na 1 9.000 9.002 -0.002
121 Na 1 9.000 9.000 -0.000
122 Na 1 9.000 9.002 -0.002
123 Na 1 9.000 9.002 -0.002
124 Na 1 9.000 9.003 -0.003
125 Na 1 9.000 9.002 -0.002
126 Na 1 9.000 9.004 -0.004
127 Na 1 9.000 9.001 -0.001
128 Na 1 9.000 9.005 -0.005
Total Charge -0.460
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9403718106 0.0596281894
Core density on regular grids: 1151.9948847457 -0.0051152543
Total charge density on r-space grids: 0.0545129351
Total charge density g-space grids: 0.0545129351
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.577817187025175
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na -0.00433471 -0.00287529 0.00072772
2 1 Na -0.00298767 0.00102810 0.00139364
3 1 Na 0.00217873 0.00443015 -0.00189057
4 1 Na -0.00053582 0.00164035 0.00409990
5 1 Na 0.00190972 -0.00526895 -0.00069102
6 1 Na -0.00474829 0.00447374 -0.00248274
7 1 Na 0.00184102 0.00330787 0.00317714
8 1 Na 0.00364584 -0.00040561 0.00381952
9 1 Na -0.00001452 0.00190445 -0.00239877
10 1 Na -0.00047469 -0.00057389 0.00278438
11 1 Na 0.00247470 0.00392480 0.00505669
12 1 Na 0.00412991 0.00062623 -0.00245573
13 1 Na 0.00209977 -0.00208495 0.00046256
14 1 Na 0.00465433 -0.00155133 0.00181969
15 1 Na -0.00064709 0.00238662 0.00157037
16 1 Na -0.00004680 -0.00427491 -0.00235828
17 1 Na -0.00086095 0.00237358 -0.00001441
18 1 Na 0.00040872 -0.00242087 -0.00235592
19 1 Na -0.00317060 0.00122268 -0.00064946
20 1 Na 0.00388678 0.00251832 -0.00287452
21 1 Na -0.00402197 0.00238275 -0.00083685
22 1 Na -0.00091560 0.00199890 0.00102602
23 1 Na -0.00235206 0.00098531 0.00243767
24 1 Na -0.00198559 -0.00136788 0.00017014
25 1 Na -0.00099228 0.00377016 0.00393338
26 1 Na -0.00269929 0.00123962 -0.00122771
27 1 Na -0.00315309 0.00348689 -0.00293594
28 1 Na -0.00190254 0.00134122 0.00121416
29 1 Na -0.00397558 0.00396960 -0.00399146
30 1 Na 0.00083029 0.00133628 0.00037473
31 1 Na -0.00114778 -0.00162754 0.00157807
32 1 Na 0.00457962 -0.00378509 0.00079056
33 1 Na -0.00066496 -0.00152799 -0.00111051
34 1 Na -0.00144535 -0.00310451 0.00495720
35 1 Na 0.00193345 0.00394362 0.00453943
36 1 Na 0.00062936 -0.00064500 0.00032099
37 1 Na -0.00336032 0.00276720 0.00258627
38 1 Na 0.00159582 0.00253210 -0.00384087
39 1 Na 0.00148574 -0.00007440 0.00219842
40 1 Na 0.00256361 0.00269469 -0.00018941
41 1 Na -0.00008485 -0.00005578 0.00481598
42 1 Na 0.00274678 -0.00121726 0.00293887
43 1 Na 0.00342653 0.00188726 0.00251013
44 1 Na -0.00080700 0.00338694 0.00315658
45 1 Na -0.00422856 -0.00553480 0.00340876
46 1 Na -0.00002820 0.00228397 -0.00207510
47 1 Na -0.00412243 -0.00092289 0.00041044
48 1 Na -0.00290920 -0.00303991 0.00177949
49 1 Na 0.00324903 -0.00097875 0.00183636
50 1 Na -0.00417240 0.00235637 -0.00175089
51 1 Na -0.00351543 0.00198909 0.00247950
52 1 Na -0.00037100 -0.00137257 -0.00042876
53 1 Na -0.00336712 -0.00154204 0.00201796
54 1 Na 0.00123336 0.00087082 -0.00073825
55 1 Na 0.00408833 -0.00075365 -0.00407330
56 1 Na -0.00327484 -0.00255992 -0.00378551
57 1 Na -0.00156861 0.00381767 0.00377308
58 1 Na 0.00220188 0.00247012 -0.00167106
59 1 Na -0.00002643 0.00234962 -0.00182999
60 1 Na -0.00155094 0.00126780 0.00082166
61 1 Na 0.00316034 0.00399648 0.00097099
62 1 Na -0.00273456 -0.00136993 0.00024199
63 1 Na -0.00108633 -0.00058458 0.00057914
64 1 Na 0.00167841 0.00587137 0.00403032
65 1 Na -0.00299006 0.00198832 0.00169233
66 1 Na 0.00075416 -0.00404588 -0.00120815
67 1 Na -0.00483404 0.00434358 -0.00143983
68 1 Na -0.00200777 0.00439147 0.00576559
69 1 Na -0.00251949 -0.00046281 0.00004839
70 1 Na 0.00146154 -0.00217953 0.00349486
71 1 Na 0.00416262 0.00198106 -0.00384210
72 1 Na 0.00313226 -0.00322315 0.00258503
73 1 Na -0.00417798 -0.00353571 -0.00439589
74 1 Na 0.00327745 -0.00357250 -0.00384004
75 1 Na -0.00348466 0.00357509 0.00217875
76 1 Na -0.00489097 -0.00293039 0.00100526
77 1 Na -0.00186991 0.00229041 0.00148716
78 1 Na 0.00275523 0.00042689 0.00221969
79 1 Na -0.00184720 -0.00024343 -0.00027074
80 1 Na -0.00030614 -0.00001639 0.00255827
81 1 Na 0.00243916 0.00247673 0.00080315
82 1 Na -0.00108816 -0.00243315 -0.00241413
83 1 Na -0.00300653 -0.00372975 0.00208502
84 1 Na 0.00254037 -0.00131076 0.00309053
85 1 Na -0.00142048 0.00119625 0.00251723
86 1 Na -0.00006796 -0.00297288 0.00141703
87 1 Na 0.00288380 0.00483744 0.00330311
88 1 Na 0.00306594 -0.00532594 -0.00483471
89 1 Na 0.00378161 -0.00074126 -0.00128206
90 1 Na -0.00112361 -0.00361829 0.00015034
91 1 Na 0.00420839 0.00180767 -0.00006062
92 1 Na -0.00349970 0.00031349 0.00085207
93 1 Na 0.00149173 0.00163578 -0.00029322
94 1 Na -0.00029298 -0.00505936 -0.00278402
95 1 Na -0.00079582 -0.00009097 -0.00122372
96 1 Na -0.00135376 -0.00083504 -0.00239852
97 1 Na 0.00463096 -0.00294422 0.00341315
98 1 Na -0.00164545 0.00404315 -0.00361860
99 1 Na 0.00301507 -0.00388051 0.00220277
100 1 Na 0.00135837 -0.00320537 0.00031781
101 1 Na -0.00021180 -0.00335249 0.00172227
102 1 Na 0.00056702 -0.00449687 0.00063389
103 1 Na -0.00055015 -0.00065592 0.00060264
104 1 Na -0.00082486 0.00092380 0.00203578
105 1 Na 0.00083922 0.00125664 0.00137509
106 1 Na -0.00430531 -0.00287733 -0.00320656
107 1 Na 0.00201244 0.00017887 -0.00202073
108 1 Na -0.00539712 0.00107300 -0.00214080
109 1 Na 0.00402782 0.00156775 0.00429662
110 1 Na -0.00066932 0.00156565 -0.00024291
111 1 Na 0.00101840 0.00169215 0.00203528
112 1 Na -0.00249661 -0.00192020 0.00379605
113 1 Na -0.00210819 0.00453667 -0.00106099
114 1 Na -0.00137449 -0.00263303 0.00127437
115 1 Na 0.00270240 0.00009423 0.00236577
116 1 Na 0.00394776 0.00313598 0.00175227
117 1 Na 0.00200640 -0.00089328 0.00110370
118 1 Na 0.00548162 0.00328463 -0.00021865
119 1 Na 0.00300600 0.00506354 -0.00451722
120 1 Na -0.00266118 -0.00375458 -0.00162473
121 1 Na -0.00202144 0.00210053 -0.00390532
122 1 Na 0.00314478 -0.00290031 -0.00247096
123 1 Na 0.00099577 -0.00245177 -0.00023457
124 1 Na -0.00231533 0.00201447 0.00494211
125 1 Na -0.00356210 -0.00050630 0.00403365
126 1 Na -0.00028194 0.00153878 -0.00089643
127 1 Na -0.00174643 0.00251345 0.00008109
128 1 Na -0.00203087 -0.00122863 -0.00078338
SUM OF ATOMIC FORCES -0.01872490 0.02713193 0.05616133 0.06512188
Centre of mass motion (COM): x = 0.0000086895
y = 0.0000082540
z = 0.0000065540
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 35
TIME [fs] = 17.500000
CONSERVED QUANTITY [hartree] = -0.603735825368E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 304.05 260.40
ENERGY DRIFT PER ATOM [K] = 0.837836102035E+01 0.227327482569E+01
POTENTIAL ENERGY[hartree] = -0.603757781719E+04 -0.603757235656E+04
KINETIC ENERGY [hartree] = 0.209756480424E+00 0.203823303972E+00
TEMPERATURE [K] = 347.694 337.859
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4226
Total number of matrix elements: 342306
Average number of particle pairs: 67
Maximum number of particle pairs: 85
Average number of matrix element: 5349
Maximum number of matrix elements: 6885
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4034
Percentage non-zero blocks: 48.86
Average number of blocks per CPU: 64
Maximum number of blocks per CPU: 77
Average number of matrix elements per CPU: 5116
Maximum number of matrix elements per CPU: 6247
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9403606148 0.0596393852
Core density on regular grids: 1151.9948850941 -0.0051149059
Total charge density on r-space grids: 0.0545244793
Total charge density g-space grids: 0.0545244793
1 Broy./Diag. 0.10E+00 4.7 0.01999594 -6037.5724861309 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9403605569 0.0596394431
Core density on regular grids: 1151.9948850941 -0.0051149059
Total charge density on r-space grids: 0.0545245372
Total charge density g-space grids: 0.0545245372
2 Broy./Diag. 0.10E+00 6.8 0.00009674 -6037.6001430521 -2.77E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9403600505 0.0596399495
Core density on regular grids: 1151.9948850941 -0.0051149059
Total charge density on r-space grids: 0.0545250436
Total charge density g-space grids: 0.0545250436
3 Broy./Diag. 0.10E+00 7.7 0.00081282 -6037.5826056088 1.75E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9403600152 0.0596399848
Core density on regular grids: 1151.9948850941 -0.0051149059
Total charge density on r-space grids: 0.0545250789
Total charge density g-space grids: 0.0545250789
4 Broy./Diag. 0.10E+00 8.1 0.00010725 -6037.5758390668 6.77E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9403599404 0.0596400596
Core density on regular grids: 1151.9948850941 -0.0051149059
Total charge density on r-space grids: 0.0545251537
Total charge density g-space grids: 0.0545251537
5 Broy./Diag. 0.10E+00 8.7 0.00029205 -6037.5746247224 1.21E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9403599414 0.0596400586
Core density on regular grids: 1151.9948850941 -0.0051149059
Total charge density on r-space grids: 0.0545251527
Total charge density g-space grids: 0.0545251527
6 Broy./Diag. 0.10E+00 9.5 0.00016226 -6037.5754096329 -7.85E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9403599496 0.0596400504
Core density on regular grids: 1151.9948850941 -0.0051149059
Total charge density on r-space grids: 0.0545251445
Total charge density g-space grids: 0.0545251445
7 Broy./Diag. 0.10E+00 10.4 0.00019588 -6037.5772457848 -1.84E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9403599637 0.0596400363
Core density on regular grids: 1151.9948850941 -0.0051149059
Total charge density on r-space grids: 0.0545251304
Total charge density g-space grids: 0.0545251304
8 Broy./Diag. 0.10E+00 11.5 0.00004178 -6037.5777566273 -5.11E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9403599982 0.0596400018
Core density on regular grids: 1151.9948850941 -0.0051149059
Total charge density on r-space grids: 0.0545250959
Total charge density g-space grids: 0.0545250959
9 Broy./Diag. 0.10E+00 12.8 0.00009761 -6037.5774984669 2.58E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9403599970 0.0596400030
Core density on regular grids: 1151.9948850941 -0.0051149059
Total charge density on r-space grids: 0.0545250971
Total charge density g-space grids: 0.0545250971
10 Broy./Diag. 0.10E+00 14.2 0.00000656 -6037.5775720695 -7.36E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9403599877 0.0596400123
Core density on regular grids: 1151.9948850941 -0.0051149059
Total charge density on r-space grids: 0.0545251064
Total charge density g-space grids: 0.0545251064
11 Broy./Diag. 0.10E+00 14.2 0.00003405 -6037.5775496109 2.25E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9403599870 0.0596400130
Core density on regular grids: 1151.9948850941 -0.0051149059
Total charge density on r-space grids: 0.0545251071
Total charge density g-space grids: 0.0545251071
12 Broy./Diag. 0.10E+00 14.2 0.00000408 -6037.5775898624 -4.03E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9403599860 0.0596400140
Core density on regular grids: 1151.9948850941 -0.0051149059
Total charge density on r-space grids: 0.0545251081
Total charge density g-space grids: 0.0545251081
13 Broy./Diag. 0.10E+00 14.2 0.00000871 -6037.5776191106 -2.92E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9403599871 0.0596400129
Core density on regular grids: 1151.9948850941 -0.0051149059
Total charge density on r-space grids: 0.0545251070
Total charge density g-space grids: 0.0545251070
14 Broy./Diag. 0.10E+00 14.2 0.00000564 -6037.5776321063 -1.30E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9403599878 0.0596400122
Core density on regular grids: 1151.9948850941 -0.0051149059
Total charge density on r-space grids: 0.0545251063
Total charge density g-space grids: 0.0545251063
15 Broy./Diag. 0.10E+00 14.2 0.00000366 -6037.5776286395 3.47E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9403599879 0.0596400121
Core density on regular grids: 1151.9948850941 -0.0051149059
Total charge density on r-space grids: 0.0545251062
Total charge density g-space grids: 0.0545251062
16 Broy./Diag. 0.10E+00 14.3 0.00000206 -6037.5776116242 1.70E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9403599881 0.0596400119
Core density on regular grids: 1151.9948850941 -0.0051149059
Total charge density on r-space grids: 0.0545251060
Total charge density g-space grids: 0.0545251060
17 Broy./Diag. 0.10E+00 14.2 0.00000328 -6037.5775875027 2.41E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9403599880 0.0596400120
Core density on regular grids: 1151.9948850941 -0.0051149059
Total charge density on r-space grids: 0.0545251061
Total charge density g-space grids: 0.0545251061
18 Broy./Diag. 0.10E+00 14.2 0.00000028 -6037.5775784911 9.01E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9403599874 0.0596400126
Core density on regular grids: 1151.9948850941 -0.0051149059
Total charge density on r-space grids: 0.0545251067
Total charge density g-space grids: 0.0545251067
19 Broy./Diag. 0.10E+00 14.3 0.00000123 -6037.5775849270 -6.44E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9403599874 0.0596400126
Core density on regular grids: 1151.9948850941 -0.0051149059
Total charge density on r-space grids: 0.0545251067
Total charge density g-space grids: 0.0545251067
20 Broy./Diag. 0.10E+00 14.2 0.00000011 -6037.5775856448 -7.18E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9403599875 0.0596400125
Core density on regular grids: 1151.9948850941 -0.0051149059
Total charge density on r-space grids: 0.0545251066
Total charge density g-space grids: 0.0545251066
21 Broy./Diag. 0.10E+00 14.2 0.00000031 -6037.5775860337 -3.89E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9403599876 0.0596400124
Core density on regular grids: 1151.9948850941 -0.0051149059
Total charge density on r-space grids: 0.0545251065
Total charge density g-space grids: 0.0545251065
22 Broy./Diag. 0.10E+00 14.2 0.00000017 -6037.5775856796 3.54E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9403599877 0.0596400123
Core density on regular grids: 1151.9948850941 -0.0051149059
Total charge density on r-space grids: 0.0545251064
Total charge density g-space grids: 0.0545251064
23 Broy./Diag. 0.10E+00 14.2 0.00000011 -6037.5775854064 2.73E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9403599876 0.0596400124
Core density on regular grids: 1151.9948850941 -0.0051149059
Total charge density on r-space grids: 0.0545251065
Total charge density g-space grids: 0.0545251065
24 Broy./Diag. 0.10E+00 14.2 0.00000007 -6037.5775854031 3.24E-09
*** SCF run converged in 24 steps ***
Electronic density on regular grids: -1151.9403599876 0.0596400124
Core density on regular grids: 1151.9948850941 -0.0051149059
Total charge density on r-space grids: 0.0545251065
Total charge density g-space grids: 0.0545251065
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.77413341749343
Hartree energy: 3418.75421911626700
Exchange-correlation energy: -901.45606334398940
Electronic entropic energy: -0.01912970753353
Fermi energy: 0.04203077792864
Total energy: -6037.57758540310806
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.985733 0.014267
2 Na 1 9.011595 -0.011595
3 Na 1 9.001767 -0.001767
4 Na 1 9.020533 -0.020533
5 Na 1 8.972435 0.027565
6 Na 1 9.006005 -0.006005
7 Na 1 8.993287 0.006713
8 Na 1 9.010529 -0.010529
9 Na 1 8.999183 0.000817
10 Na 1 8.995889 0.004111
11 Na 1 8.988948 0.011052
12 Na 1 8.991934 0.008066
13 Na 1 9.008514 -0.008514
14 Na 1 8.991621 0.008379
15 Na 1 9.007927 -0.007927
16 Na 1 8.976258 0.023742
17 Na 1 8.983845 0.016155
18 Na 1 9.008555 -0.008555
19 Na 1 9.000107 -0.000107
20 Na 1 9.000681 -0.000681
21 Na 1 8.995701 0.004299
22 Na 1 9.000049 -0.000049
23 Na 1 9.006691 -0.006691
24 Na 1 8.973036 0.026964
25 Na 1 8.998681 0.001319
26 Na 1 9.013395 -0.013395
27 Na 1 8.991967 0.008033
28 Na 1 9.009426 -0.009426
29 Na 1 8.993770 0.006230
30 Na 1 8.996398 0.003602
31 Na 1 8.993252 0.006748
32 Na 1 9.011435 -0.011435
33 Na 1 8.983742 0.016258
34 Na 1 9.006935 -0.006935
35 Na 1 8.985859 0.014141
36 Na 1 9.003704 -0.003704
37 Na 1 8.996768 0.003232
38 Na 1 9.010293 -0.010293
39 Na 1 9.012160 -0.012160
40 Na 1 9.007661 -0.007661
41 Na 1 8.995556 0.004444
42 Na 1 8.999800 0.000200
43 Na 1 8.994636 0.005364
44 Na 1 9.004086 -0.004086
45 Na 1 8.990071 0.009929
46 Na 1 8.999129 0.000871
47 Na 1 8.988661 0.011339
48 Na 1 9.008352 -0.008352
49 Na 1 9.022266 -0.022266
50 Na 1 8.993222 0.006778
51 Na 1 9.014598 -0.014598
52 Na 1 9.005859 -0.005859
53 Na 1 9.010540 -0.010540
54 Na 1 9.002133 -0.002133
55 Na 1 9.003109 -0.003109
56 Na 1 9.005956 -0.005956
57 Na 1 9.003628 -0.003628
58 Na 1 8.990648 0.009352
59 Na 1 8.992029 0.007971
60 Na 1 9.010619 -0.010619
61 Na 1 8.990335 0.009665
62 Na 1 9.000537 -0.000537
63 Na 1 9.013501 -0.013501
64 Na 1 9.005587 -0.005587
65 Na 1 8.998425 0.001575
66 Na 1 9.004865 -0.004865
67 Na 1 9.001034 -0.001034
68 Na 1 8.985930 0.014070
69 Na 1 9.001726 -0.001726
70 Na 1 8.979349 0.020651
71 Na 1 8.985871 0.014129
72 Na 1 9.007209 -0.007209
73 Na 1 8.992174 0.007826
74 Na 1 8.994555 0.005445
75 Na 1 8.996481 0.003519
76 Na 1 8.999325 0.000675
77 Na 1 8.995549 0.004451
78 Na 1 8.995848 0.004152
79 Na 1 9.004404 -0.004404
80 Na 1 9.010496 -0.010496
81 Na 1 8.989052 0.010948
82 Na 1 8.994701 0.005299
83 Na 1 9.002409 -0.002409
84 Na 1 9.006356 -0.006356
85 Na 1 9.000382 -0.000382
86 Na 1 9.009464 -0.009464
87 Na 1 8.991183 0.008817
88 Na 1 8.999077 0.000923
89 Na 1 8.992937 0.007063
90 Na 1 9.003866 -0.003866
91 Na 1 8.994091 0.005909
92 Na 1 9.005457 -0.005457
93 Na 1 8.986091 0.013909
94 Na 1 9.009888 -0.009888
95 Na 1 8.986968 0.013032
96 Na 1 9.004616 -0.004616
97 Na 1 9.001489 -0.001489
98 Na 1 9.007487 -0.007487
99 Na 1 8.994077 0.005923
100 Na 1 8.994523 0.005477
101 Na 1 9.005106 -0.005106
102 Na 1 8.992082 0.007918
103 Na 1 8.999374 0.000626
104 Na 1 8.998858 0.001142
105 Na 1 8.991123 0.008877
106 Na 1 9.015211 -0.015211
107 Na 1 9.013177 -0.013177
108 Na 1 9.009624 -0.009624
109 Na 1 9.013325 -0.013325
110 Na 1 9.001005 -0.001005
111 Na 1 9.016188 -0.016188
112 Na 1 8.999907 0.000093
113 Na 1 9.004442 -0.004442
114 Na 1 9.011914 -0.011914
115 Na 1 8.978182 0.021818
116 Na 1 9.007695 -0.007695
117 Na 1 9.004405 -0.004405
118 Na 1 8.990911 0.009089
119 Na 1 9.002623 -0.002623
120 Na 1 9.005818 -0.005818
121 Na 1 8.994815 0.005185
122 Na 1 9.005136 -0.005136
123 Na 1 9.004859 -0.004859
124 Na 1 9.009707 -0.009707
125 Na 1 9.004400 -0.004400
126 Na 1 8.999250 0.000750
127 Na 1 9.000135 -0.000135
128 Na 1 9.002244 -0.002244
# Total charge 1152.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.006 -0.006
2 Na 1 9.000 9.002 -0.002
3 Na 1 9.000 9.004 -0.004
4 Na 1 9.000 9.004 -0.004
5 Na 1 9.000 9.007 -0.007
6 Na 1 9.000 9.004 -0.004
7 Na 1 9.000 9.008 -0.008
8 Na 1 9.000 9.002 -0.002
9 Na 1 9.000 9.006 -0.006
10 Na 1 9.000 9.004 -0.004
11 Na 1 9.000 8.999 0.001
12 Na 1 9.000 9.001 -0.001
13 Na 1 9.000 9.003 -0.003
14 Na 1 9.000 9.006 -0.006
15 Na 1 9.000 9.004 -0.004
16 Na 1 9.000 9.003 -0.003
17 Na 1 9.000 9.007 -0.007
18 Na 1 9.000 9.003 -0.003
19 Na 1 9.000 9.004 -0.004
20 Na 1 9.000 9.003 -0.003
21 Na 1 9.000 9.003 -0.003
22 Na 1 9.000 9.007 -0.007
23 Na 1 9.000 9.008 -0.008
24 Na 1 9.000 9.001 -0.001
25 Na 1 9.000 9.005 -0.005
26 Na 1 9.000 9.003 -0.003
27 Na 1 9.000 9.004 -0.004
28 Na 1 9.000 9.004 -0.004
29 Na 1 9.000 9.004 -0.004
30 Na 1 9.000 9.006 -0.006
31 Na 1 9.000 9.005 -0.005
32 Na 1 9.000 9.004 -0.004
33 Na 1 9.000 9.004 -0.004
34 Na 1 9.000 9.007 -0.007
35 Na 1 9.000 9.006 -0.006
36 Na 1 9.000 9.003 -0.003
37 Na 1 9.000 9.005 -0.005
38 Na 1 9.000 9.004 -0.004
39 Na 1 9.000 9.001 -0.001
40 Na 1 9.000 9.005 -0.005
41 Na 1 9.000 9.003 -0.003
42 Na 1 9.000 9.002 -0.002
43 Na 1 9.000 9.001 -0.001
44 Na 1 9.000 9.002 -0.002
45 Na 1 9.000 9.004 -0.004
46 Na 1 9.000 9.003 -0.003
47 Na 1 9.000 9.002 -0.002
48 Na 1 9.000 9.001 -0.001
49 Na 1 9.000 9.007 -0.007
50 Na 1 9.000 9.003 -0.003
51 Na 1 9.000 9.001 -0.001
52 Na 1 9.000 9.005 -0.005
53 Na 1 9.000 9.004 -0.004
54 Na 1 9.000 9.004 -0.004
55 Na 1 9.000 9.004 -0.004
56 Na 1 9.000 9.002 -0.002
57 Na 1 9.000 8.998 0.002
58 Na 1 9.000 9.005 -0.005
59 Na 1 9.000 9.001 -0.001
60 Na 1 9.000 9.004 -0.004
61 Na 1 9.000 9.002 -0.002
62 Na 1 9.000 9.000 0.000
63 Na 1 9.000 9.001 -0.001
64 Na 1 9.000 9.005 -0.005
65 Na 1 9.000 9.007 -0.007
66 Na 1 9.000 9.003 -0.003
67 Na 1 9.000 9.005 -0.005
68 Na 1 9.000 9.005 -0.005
69 Na 1 9.000 9.005 -0.005
70 Na 1 9.000 9.004 -0.004
71 Na 1 9.000 9.003 -0.003
72 Na 1 9.000 9.002 -0.002
73 Na 1 9.000 9.001 -0.001
74 Na 1 9.000 9.004 -0.004
75 Na 1 9.000 9.002 -0.002
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.007 -0.007
78 Na 1 9.000 9.002 -0.002
79 Na 1 9.000 9.004 -0.004
80 Na 1 9.000 9.000 0.000
81 Na 1 9.000 9.008 -0.008
82 Na 1 9.000 9.005 -0.005
83 Na 1 9.000 9.008 -0.008
84 Na 1 9.000 9.001 -0.001
85 Na 1 9.000 9.005 -0.005
86 Na 1 9.000 9.005 -0.005
87 Na 1 9.000 9.004 -0.004
88 Na 1 9.000 9.004 -0.004
89 Na 1 9.000 9.006 -0.006
90 Na 1 9.000 9.002 -0.002
91 Na 1 9.000 9.003 -0.003
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.005 -0.005
94 Na 1 9.000 9.004 -0.004
95 Na 1 9.000 9.004 -0.004
96 Na 1 9.000 9.006 -0.006
97 Na 1 9.000 9.001 -0.001
98 Na 1 9.000 9.004 -0.004
99 Na 1 9.000 9.004 -0.004
100 Na 1 9.000 9.002 -0.002
101 Na 1 9.000 9.006 -0.006
102 Na 1 9.000 9.002 -0.002
103 Na 1 9.000 9.003 -0.003
104 Na 1 9.000 9.004 -0.004
105 Na 1 9.000 9.000 -0.000
106 Na 1 9.000 9.007 -0.007
107 Na 1 9.000 9.003 -0.003
108 Na 1 9.000 9.002 -0.002
109 Na 1 9.000 9.006 -0.006
110 Na 1 9.000 9.004 -0.004
111 Na 1 9.000 9.001 -0.001
112 Na 1 9.000 9.002 -0.002
113 Na 1 9.000 9.007 -0.007
114 Na 1 9.000 9.005 -0.005
115 Na 1 9.000 9.001 -0.001
116 Na 1 9.000 9.004 -0.004
117 Na 1 9.000 9.000 -0.000
118 Na 1 9.000 9.003 -0.003
119 Na 1 9.000 9.003 -0.003
120 Na 1 9.000 9.002 -0.002
121 Na 1 9.000 9.000 -0.000
122 Na 1 9.000 9.002 -0.002
123 Na 1 9.000 9.001 -0.001
124 Na 1 9.000 9.003 -0.003
125 Na 1 9.000 9.003 -0.003
126 Na 1 9.000 9.004 -0.004
127 Na 1 9.000 9.001 -0.001
128 Na 1 9.000 9.005 -0.005
Total Charge -0.461
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9403599876 0.0596400124
Core density on regular grids: 1151.9948850941 -0.0051149059
Total charge density on r-space grids: 0.0545251065
Total charge density g-space grids: 0.0545251065
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.577585796283529
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na 0.00477031 -0.00254466 0.00096153
2 1 Na -0.00328067 0.00126326 0.00165864
3 1 Na 0.00237135 0.00473127 -0.00148923
4 1 Na -0.00136608 0.00216449 0.00384971
5 1 Na 0.00117234 -0.00494535 -0.00089308
6 1 Na -0.00514167 0.00489243 -0.00304641
7 1 Na 0.00165100 0.00354467 0.00284188
8 1 Na 0.00427111 0.00006725 -0.00600785
9 1 Na 0.00048622 0.00150926 -0.00204929
10 1 Na -0.00024808 -0.00176971 0.00350098
11 1 Na 0.00273170 0.00329656 0.00526508
12 1 Na 0.00384282 0.00081265 -0.00194607
13 1 Na 0.00191158 -0.00231239 0.00092438
14 1 Na -0.00470742 -0.00138768 0.00141483
15 1 Na -0.00047769 0.00177467 0.00139837
16 1 Na -0.00080711 -0.00452939 -0.00255250
17 1 Na -0.00070354 0.00288034 -0.00047266
18 1 Na 0.00062818 -0.00266722 -0.00263110
19 1 Na -0.00340727 0.00106790 -0.00048985
20 1 Na 0.00420546 0.00216880 -0.00316050
21 1 Na -0.00431852 0.00226497 -0.00158539
22 1 Na -0.00051073 0.00187928 0.00129881
23 1 Na -0.00292588 0.00079841 0.00275111
24 1 Na -0.00062813 -0.00080594 0.00002919
25 1 Na -0.00056062 0.00343172 0.00411870
26 1 Na -0.00328955 0.00083580 -0.00176886
27 1 Na -0.00344027 0.00408767 -0.00319417
28 1 Na -0.00212854 0.00121151 0.00105887
29 1 Na -0.00327941 0.00385035 -0.00421479
30 1 Na 0.00031300 0.00118786 0.00060093
31 1 Na -0.00091166 -0.00213073 0.00129936
32 1 Na -0.00554561 -0.00412177 0.00036200
33 1 Na -0.00141235 -0.00194955 -0.00155052
34 1 Na -0.00164822 -0.00270304 -0.00461053
35 1 Na 0.00117544 0.00363868 0.00475865
36 1 Na 0.00105655 -0.00027031 0.00014289
37 1 Na -0.00270600 0.00235874 0.00279314
38 1 Na 0.00185104 0.00182556 -0.00401258
39 1 Na 0.00133203 0.00010839 0.00206481
40 1 Na 0.00313204 0.00254794 -0.00039074
41 1 Na -0.00028977 -0.00025198 -0.00397448
42 1 Na 0.00299726 -0.00080012 0.00318987
43 1 Na 0.00366955 0.00217134 0.00270793
44 1 Na -0.00106888 0.00364632 0.00302008
45 1 Na -0.00346068 -0.00479916 0.00321283
46 1 Na 0.00020654 0.00248855 -0.00173479
47 1 Na -0.00437851 -0.00115434 0.00122081
48 1 Na -0.00320930 -0.00373532 0.00158949
49 1 Na 0.00385350 -0.00074114 0.00207296
50 1 Na -0.00489450 0.00314530 -0.00199362
51 1 Na -0.00371628 0.00182373 0.00229991
52 1 Na -0.00081280 -0.00099176 -0.00089292
53 1 Na -0.00364404 -0.00229652 0.00165440
54 1 Na 0.00108110 0.00067850 -0.00089382
55 1 Na -0.00524760 -0.00051397 -0.00340480
56 1 Na -0.00292639 -0.00213740 -0.00361792
57 1 Na -0.00100514 0.00362170 0.00404267
58 1 Na 0.00159869 0.00266808 -0.00215421
59 1 Na -0.00018446 0.00220229 -0.00237940
60 1 Na -0.00174291 0.00148811 0.00101530
61 1 Na 0.00335143 0.00373126 0.00051350
62 1 Na -0.00291506 -0.00096576 0.00007307
63 1 Na -0.00100195 -0.00082792 0.00078821
64 1 Na 0.00123550 -0.00392756 0.00368916
65 1 Na -0.00265784 0.00158653 0.00212915
66 1 Na 0.00058946 -0.00374818 -0.00164373
67 1 Na -0.00442656 0.00401078 -0.00086468
68 1 Na -0.00244370 0.00356132 0.00466018
69 1 Na -0.00270726 -0.00062220 -0.00010421
70 1 Na 0.00065505 -0.00240265 0.00477834
71 1 Na 0.00396360 0.00206757 -0.00515458
72 1 Na 0.00296727 -0.00289231 0.00279871
73 1 Na -0.00449181 -0.00292432 -0.00468982
74 1 Na 0.00407161 -0.00464377 -0.00351948
75 1 Na -0.00313625 0.00386059 0.00244938
76 1 Na -0.00455180 -0.00225968 0.00122711
77 1 Na -0.00146973 0.00273468 0.00084255
78 1 Na 0.00308096 0.00069869 0.00325142
79 1 Na -0.00199958 -0.00014638 0.00011098
80 1 Na -0.00048219 -0.00075893 0.00280103
81 1 Na 0.00265639 0.00216711 0.00008285
82 1 Na -0.00045787 -0.00257334 -0.00209791
83 1 Na -0.00280854 -0.00307508 0.00186732
84 1 Na 0.00280845 -0.00178190 0.00285000
85 1 Na -0.00103981 0.00137996 0.00273051
86 1 Na 0.00016180 -0.00320070 0.00105057
87 1 Na 0.00273972 0.00414546 0.00306170
88 1 Na 0.00268724 -0.00496445 -0.00509339
89 1 Na 0.00322012 -0.00160589 -0.00045292
90 1 Na -0.00094297 -0.00385224 0.00036802
91 1 Na 0.00444380 0.00161753 0.00032886
92 1 Na -0.00373097 0.00012728 0.00065970
93 1 Na 0.00166527 0.00150977 0.00041297
94 1 Na -0.00007293 0.00430584 -0.00235598
95 1 Na -0.00039962 -0.00024691 -0.00165596
96 1 Na -0.00154151 -0.00101163 -0.00227745
97 1 Na 0.00434245 -0.00321023 0.00402914
98 1 Na -0.00183087 0.00374389 -0.00318988
99 1 Na 0.00284332 -0.00408836 0.00210215
100 1 Na 0.00159610 -0.00288708 -0.00030522
101 1 Na 0.00021987 -0.00301171 0.00192827
102 1 Na 0.00013392 -0.00420126 0.00082897
103 1 Na -0.00073292 -0.00023946 0.00076359
104 1 Na -0.00100651 0.00114300 0.00189480
105 1 Na -0.00016732 0.00094284 0.00123248
106 1 Na -0.00370151 -0.00315832 -0.00376407
107 1 Na 0.00164464 0.00093681 -0.00248912
108 1 Na -0.00468235 0.00066553 -0.00198146
109 1 Na 0.00385691 0.00137946 0.00398063
110 1 Na -0.00112592 0.00179994 -0.00065985
111 1 Na 0.00060487 0.00108123 0.00222118
112 1 Na -0.00305949 -0.00239934 0.00352354
113 1 Na -0.00110664 0.00481824 -0.00088313
114 1 Na -0.00155600 -0.00244831 0.00093678
115 1 Na 0.00351857 -0.00037853 0.00318044
116 1 Na 0.00363214 0.00299753 0.00229844
117 1 Na 0.00187270 -0.00049882 0.00134415
118 1 Na 0.00469440 0.00290310 -0.00085423
119 1 Na 0.00280020 0.00462668 -0.00386610
120 1 Na -0.00313808 -0.00347199 -0.00185535
121 1 Na -0.00227265 0.00234439 -0.00422651
122 1 Na 0.00299779 -0.00251928 -0.00263845
123 1 Na 0.00081117 -0.00211117 -0.00007142
124 1 Na -0.00252831 0.00133895 -0.00456170
125 1 Na -0.00320430 -0.00073277 0.00430108
126 1 Na -0.00071381 0.00173428 -0.00134148
127 1 Na -0.00136726 0.00298772 0.00053024
128 1 Na -0.00222113 -0.00104497 -0.00094234
SUM OF ATOMIC FORCES -0.04154377 0.02268947 0.01708879 0.05032617
Centre of mass motion (COM): x = 0.0000085085
y = 0.0000082886
z = 0.0000066464
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 36
TIME [fs] = 18.000000
CONSERVED QUANTITY [hartree] = -0.603735804040E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 304.11 261.61
ENERGY DRIFT PER ATOM [K] = 0.890452111758E+01 0.245747611158E+01
POTENTIAL ENERGY[hartree] = -0.603757758580E+04 -0.603757250182E+04
KINETIC ENERGY [hartree] = 0.206625153907E+00 0.203901133137E+00
TEMPERATURE [K] = 342.504 337.988
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4226
Total number of matrix elements: 342306
Average number of particle pairs: 67
Maximum number of particle pairs: 85
Average number of matrix element: 5349
Maximum number of matrix elements: 6885
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4034
Percentage non-zero blocks: 48.86
Average number of blocks per CPU: 64
Maximum number of blocks per CPU: 77
Average number of matrix elements per CPU: 5116
Maximum number of matrix elements per CPU: 6247
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402829338 0.0597170662
Core density on regular grids: 1151.9948826342 -0.0051173658
Total charge density on r-space grids: 0.0545997004
Total charge density g-space grids: 0.0545997004
1 Broy./Diag. 0.10E+00 5.0 0.02148913 -6037.5714422462 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402827906 0.0597172094
Core density on regular grids: 1151.9948826342 -0.0051173658
Total charge density on r-space grids: 0.0545998436
Total charge density g-space grids: 0.0545998436
2 Broy./Diag. 0.10E+00 6.8 0.00012897 -6037.5981429650 -2.67E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402817300 0.0597182700
Core density on regular grids: 1151.9948826342 -0.0051173658
Total charge density on r-space grids: 0.0546009043
Total charge density g-space grids: 0.0546009043
3 Broy./Diag. 0.10E+00 7.7 0.00088468 -6037.5839786952 1.42E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402815697 0.0597184303
Core density on regular grids: 1151.9948826342 -0.0051173658
Total charge density on r-space grids: 0.0546010646
Total charge density g-space grids: 0.0546010646
4 Broy./Diag. 0.10E+00 8.1 0.00015601 -6037.5773858165 6.59E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402813401 0.0597186599
Core density on regular grids: 1151.9948826342 -0.0051173658
Total charge density on r-space grids: 0.0546012942
Total charge density g-space grids: 0.0546012942
5 Broy./Diag. 0.10E+00 8.7 0.00026859 -6037.5744923632 2.89E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402813612 0.0597186388
Core density on regular grids: 1151.9948826342 -0.0051173658
Total charge density on r-space grids: 0.0546012731
Total charge density g-space grids: 0.0546012731
6 Broy./Diag. 0.10E+00 9.5 0.00010139 -6037.5744238294 6.85E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402814368 0.0597185632
Core density on regular grids: 1151.9948826342 -0.0051173658
Total charge density on r-space grids: 0.0546011974
Total charge density g-space grids: 0.0546011974
7 Broy./Diag. 0.10E+00 10.4 0.00025080 -6037.5766686664 -2.24E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402814459 0.0597185541
Core density on regular grids: 1151.9948826342 -0.0051173658
Total charge density on r-space grids: 0.0546011884
Total charge density g-space grids: 0.0546011884
8 Broy./Diag. 0.10E+00 11.5 0.00001753 -6037.5774977950 -8.29E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402814795 0.0597185205
Core density on regular grids: 1151.9948826342 -0.0051173658
Total charge density on r-space grids: 0.0546011548
Total charge density g-space grids: 0.0546011548
9 Broy./Diag. 0.10E+00 12.8 0.00007457 -6037.5771828914 3.15E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402814776 0.0597185224
Core density on regular grids: 1151.9948826342 -0.0051173658
Total charge density on r-space grids: 0.0546011566
Total charge density g-space grids: 0.0546011566
10 Broy./Diag. 0.10E+00 14.2 0.00000663 -6037.5772495474 -6.67E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402814669 0.0597185331
Core density on regular grids: 1151.9948826342 -0.0051173658
Total charge density on r-space grids: 0.0546011674
Total charge density g-space grids: 0.0546011674
11 Broy./Diag. 0.10E+00 14.2 0.00002798 -6037.5772093191 4.02E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402814641 0.0597185359
Core density on regular grids: 1151.9948826342 -0.0051173658
Total charge density on r-space grids: 0.0546011701
Total charge density g-space grids: 0.0546011701
12 Broy./Diag. 0.10E+00 14.2 0.00001027 -6037.5772402361 -3.09E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402814621 0.0597185379
Core density on regular grids: 1151.9948826342 -0.0051173658
Total charge density on r-space grids: 0.0546011722
Total charge density g-space grids: 0.0546011722
13 Broy./Diag. 0.10E+00 14.2 0.00001039 -6037.5772643906 -2.42E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402814643 0.0597185357
Core density on regular grids: 1151.9948826342 -0.0051173658
Total charge density on r-space grids: 0.0546011699
Total charge density g-space grids: 0.0546011699
14 Broy./Diag. 0.10E+00 14.2 0.00000489 -6037.5772824118 -1.80E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402814664 0.0597185336
Core density on regular grids: 1151.9948826342 -0.0051173658
Total charge density on r-space grids: 0.0546011679
Total charge density g-space grids: 0.0546011679
15 Broy./Diag. 0.10E+00 14.2 0.00000421 -6037.5772854155 -3.00E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402814664 0.0597185336
Core density on regular grids: 1151.9948826342 -0.0051173658
Total charge density on r-space grids: 0.0546011679
Total charge density g-space grids: 0.0546011679
16 Broy./Diag. 0.10E+00 14.3 0.00000137 -6037.5772722574 1.32E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402814662 0.0597185338
Core density on regular grids: 1151.9948826342 -0.0051173658
Total charge density on r-space grids: 0.0546011680
Total charge density g-space grids: 0.0546011680
17 Broy./Diag. 0.10E+00 14.2 0.00000399 -6037.5772486736 2.36E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402814661 0.0597185339
Core density on regular grids: 1151.9948826342 -0.0051173658
Total charge density on r-space grids: 0.0546011682
Total charge density g-space grids: 0.0546011682
18 Broy./Diag. 0.10E+00 14.2 0.00000031 -6037.5772377276 1.09E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402814656 0.0597185344
Core density on regular grids: 1151.9948826342 -0.0051173658
Total charge density on r-space grids: 0.0546011687
Total charge density g-space grids: 0.0546011687
19 Broy./Diag. 0.10E+00 14.2 0.00000117 -6037.5772410202 -3.29E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402814656 0.0597185344
Core density on regular grids: 1151.9948826342 -0.0051173658
Total charge density on r-space grids: 0.0546011687
Total charge density g-space grids: 0.0546011687
20 Broy./Diag. 0.10E+00 14.2 0.00000017 -6037.5772417252 -7.05E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402814656 0.0597185344
Core density on regular grids: 1151.9948826342 -0.0051173658
Total charge density on r-space grids: 0.0546011686
Total charge density g-space grids: 0.0546011686
21 Broy./Diag. 0.10E+00 14.2 0.00000026 -6037.5772431355 -1.41E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402814658 0.0597185342
Core density on regular grids: 1151.9948826342 -0.0051173658
Total charge density on r-space grids: 0.0546011685
Total charge density g-space grids: 0.0546011685
22 Broy./Diag. 0.10E+00 14.2 0.00000021 -6037.5772434743 -3.39E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402814658 0.0597185342
Core density on regular grids: 1151.9948826342 -0.0051173658
Total charge density on r-space grids: 0.0546011684
Total charge density g-space grids: 0.0546011684
23 Broy./Diag. 0.10E+00 14.2 0.00000016 -6037.5772436656 -1.91E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402814658 0.0597185342
Core density on regular grids: 1151.9948826342 -0.0051173658
Total charge density on r-space grids: 0.0546011684
Total charge density g-space grids: 0.0546011684
24 Broy./Diag. 0.10E+00 14.2 0.00000004 -6037.5772437291 -6.36E-08
*** SCF run converged in 24 steps ***
Electronic density on regular grids: -1151.9402814658 0.0597185342
Core density on regular grids: 1151.9948826342 -0.0051173658
Total charge density on r-space grids: 0.0546011684
Total charge density g-space grids: 0.0546011684
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.77835755244314
Hartree energy: 3418.75146620098621
Exchange-correlation energy: -901.45725482195189
Electronic entropic energy: -0.01906777495041
Fermi energy: 0.04200037003119
Total energy: -6037.57724372911071
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.986192 0.013808
2 Na 1 9.012749 -0.012749
3 Na 1 9.001929 -0.001929
4 Na 1 9.020711 -0.020711
5 Na 1 8.971692 0.028308
6 Na 1 9.007652 -0.007652
7 Na 1 8.993389 0.006611
8 Na 1 9.013150 -0.013150
9 Na 1 9.007611 -0.007611
10 Na 1 8.988724 0.011276
11 Na 1 8.990942 0.009058
12 Na 1 8.993039 0.006961
13 Na 1 9.007376 -0.007376
14 Na 1 9.003789 -0.003789
15 Na 1 8.985800 0.014200
16 Na 1 8.978557 0.021443
17 Na 1 8.992994 0.007006
18 Na 1 9.000677 -0.000677
19 Na 1 9.011388 -0.011388
20 Na 1 8.999960 0.000040
21 Na 1 8.985922 0.014078
22 Na 1 9.003926 -0.003926
23 Na 1 9.002379 -0.002379
24 Na 1 8.963033 0.036967
25 Na 1 9.005438 -0.005438
26 Na 1 9.015249 -0.015249
27 Na 1 8.999696 0.000304
28 Na 1 9.009416 -0.009416
29 Na 1 8.995488 0.004512
30 Na 1 8.996571 0.003429
31 Na 1 8.998829 0.001171
32 Na 1 9.008042 -0.008042
33 Na 1 8.983297 0.016703
34 Na 1 9.007224 -0.007224
35 Na 1 8.985098 0.014902
36 Na 1 9.003027 -0.003027
37 Na 1 8.996737 0.003263
38 Na 1 9.009712 -0.009712
39 Na 1 9.012115 -0.012115
40 Na 1 9.007706 -0.007706
41 Na 1 8.995777 0.004223
42 Na 1 8.999449 0.000551
43 Na 1 8.995745 0.004255
44 Na 1 9.003723 -0.003723
45 Na 1 8.989595 0.010405
46 Na 1 9.000174 -0.000174
47 Na 1 8.987952 0.012048
48 Na 1 9.009266 -0.009266
49 Na 1 9.027653 -0.027653
50 Na 1 8.993003 0.006997
51 Na 1 9.016532 -0.016532
52 Na 1 9.005845 -0.005845
53 Na 1 9.014094 -0.014094
54 Na 1 9.002912 -0.002912
55 Na 1 8.992644 0.007356
56 Na 1 9.006783 -0.006783
57 Na 1 9.005231 -0.005231
58 Na 1 8.990456 0.009544
59 Na 1 8.992489 0.007511
60 Na 1 9.011545 -0.011545
61 Na 1 8.990216 0.009784
62 Na 1 9.000012 -0.000012
63 Na 1 9.014259 -0.014259
64 Na 1 9.005523 -0.005523
65 Na 1 8.999121 0.000879
66 Na 1 9.005208 -0.005208
67 Na 1 9.000994 -0.000994
68 Na 1 8.986146 0.013854
69 Na 1 9.001984 -0.001984
70 Na 1 8.979104 0.020896
71 Na 1 8.985648 0.014352
72 Na 1 9.006583 -0.006583
73 Na 1 8.992736 0.007264
74 Na 1 8.996428 0.003572
75 Na 1 8.995638 0.004362
76 Na 1 8.998736 0.001264
77 Na 1 8.995242 0.004758
78 Na 1 8.995949 0.004051
79 Na 1 9.004373 -0.004373
80 Na 1 9.010530 -0.010530
81 Na 1 8.988828 0.011172
82 Na 1 8.995247 0.004753
83 Na 1 9.003209 -0.003209
84 Na 1 9.008285 -0.008285
85 Na 1 9.000071 -0.000071
86 Na 1 9.009043 -0.009043
87 Na 1 8.990885 0.009115
88 Na 1 8.998815 0.001185
89 Na 1 8.992320 0.007680
90 Na 1 9.002849 -0.002849
91 Na 1 8.994286 0.005714
92 Na 1 9.005173 -0.005173
93 Na 1 8.985428 0.014572
94 Na 1 9.009828 -0.009828
95 Na 1 8.987610 0.012390
96 Na 1 9.005014 -0.005014
97 Na 1 9.002744 -0.002744
98 Na 1 9.007087 -0.007087
99 Na 1 8.993661 0.006339
100 Na 1 8.994416 0.005584
101 Na 1 9.004978 -0.004978
102 Na 1 8.993893 0.006107
103 Na 1 9.000605 -0.000605
104 Na 1 9.002826 -0.002826
105 Na 1 8.993475 0.006525
106 Na 1 8.999482 0.000518
107 Na 1 9.014514 -0.014514
108 Na 1 9.010311 -0.010311
109 Na 1 9.013533 -0.013533
110 Na 1 9.008367 -0.008367
111 Na 1 9.019656 -0.019656
112 Na 1 8.990520 0.009480
113 Na 1 9.006036 -0.006036
114 Na 1 9.005676 -0.005676
115 Na 1 8.984353 0.015647
116 Na 1 8.985463 0.014537
117 Na 1 9.007922 -0.007922
118 Na 1 8.991828 0.008172
119 Na 1 9.003529 -0.003529
120 Na 1 9.006083 -0.006083
121 Na 1 8.995344 0.004656
122 Na 1 9.007665 -0.007665
123 Na 1 9.006502 -0.006502
124 Na 1 9.011618 -0.011618
125 Na 1 9.006583 -0.006583
126 Na 1 9.001419 -0.001419
127 Na 1 9.000615 -0.000615
128 Na 1 8.989882 0.010118
# Total charge 1152.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.006 -0.006
2 Na 1 9.000 9.002 -0.002
3 Na 1 9.000 9.004 -0.004
4 Na 1 9.000 9.004 -0.004
5 Na 1 9.000 9.007 -0.007
6 Na 1 9.000 9.004 -0.004
7 Na 1 9.000 9.008 -0.008
8 Na 1 9.000 9.002 -0.002
9 Na 1 9.000 9.006 -0.006
10 Na 1 9.000 9.004 -0.004
11 Na 1 9.000 8.999 0.001
12 Na 1 9.000 9.001 -0.001
13 Na 1 9.000 9.003 -0.003
14 Na 1 9.000 9.007 -0.007
15 Na 1 9.000 9.003 -0.003
16 Na 1 9.000 9.004 -0.004
17 Na 1 9.000 9.007 -0.007
18 Na 1 9.000 9.003 -0.003
19 Na 1 9.000 9.004 -0.004
20 Na 1 9.000 9.004 -0.004
21 Na 1 9.000 9.002 -0.002
22 Na 1 9.000 9.007 -0.007
23 Na 1 9.000 9.009 -0.009
24 Na 1 9.000 9.001 -0.001
25 Na 1 9.000 9.006 -0.006
26 Na 1 9.000 9.003 -0.003
27 Na 1 9.000 9.005 -0.005
28 Na 1 9.000 9.004 -0.004
29 Na 1 9.000 9.005 -0.005
30 Na 1 9.000 9.005 -0.005
31 Na 1 9.000 9.006 -0.006
32 Na 1 9.000 9.004 -0.004
33 Na 1 9.000 9.004 -0.004
34 Na 1 9.000 9.008 -0.008
35 Na 1 9.000 9.006 -0.006
36 Na 1 9.000 9.003 -0.003
37 Na 1 9.000 9.005 -0.005
38 Na 1 9.000 9.004 -0.004
39 Na 1 9.000 9.001 -0.001
40 Na 1 9.000 9.005 -0.005
41 Na 1 9.000 9.003 -0.003
42 Na 1 9.000 9.003 -0.003
43 Na 1 9.000 9.001 -0.001
44 Na 1 9.000 9.002 -0.002
45 Na 1 9.000 9.004 -0.004
46 Na 1 9.000 9.003 -0.003
47 Na 1 9.000 9.002 -0.002
48 Na 1 9.000 9.001 -0.001
49 Na 1 9.000 9.007 -0.007
50 Na 1 9.000 9.003 -0.003
51 Na 1 9.000 9.001 -0.001
52 Na 1 9.000 9.005 -0.005
53 Na 1 9.000 9.004 -0.004
54 Na 1 9.000 9.004 -0.004
55 Na 1 9.000 9.003 -0.003
56 Na 1 9.000 9.002 -0.002
57 Na 1 9.000 8.998 0.002
58 Na 1 9.000 9.005 -0.005
59 Na 1 9.000 9.001 -0.001
60 Na 1 9.000 9.004 -0.004
61 Na 1 9.000 9.002 -0.002
62 Na 1 9.000 9.000 -0.000
63 Na 1 9.000 9.001 -0.001
64 Na 1 9.000 9.005 -0.005
65 Na 1 9.000 9.007 -0.007
66 Na 1 9.000 9.003 -0.003
67 Na 1 9.000 9.005 -0.005
68 Na 1 9.000 9.006 -0.006
69 Na 1 9.000 9.005 -0.005
70 Na 1 9.000 9.004 -0.004
71 Na 1 9.000 9.002 -0.002
72 Na 1 9.000 9.002 -0.002
73 Na 1 9.000 9.001 -0.001
74 Na 1 9.000 9.004 -0.004
75 Na 1 9.000 9.001 -0.001
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.007 -0.007
78 Na 1 9.000 9.002 -0.002
79 Na 1 9.000 9.004 -0.004
80 Na 1 9.000 9.000 0.000
81 Na 1 9.000 9.008 -0.008
82 Na 1 9.000 9.005 -0.005
83 Na 1 9.000 9.008 -0.008
84 Na 1 9.000 9.001 -0.001
85 Na 1 9.000 9.005 -0.005
86 Na 1 9.000 9.005 -0.005
87 Na 1 9.000 9.004 -0.004
88 Na 1 9.000 9.004 -0.004
89 Na 1 9.000 9.006 -0.006
90 Na 1 9.000 9.002 -0.002
91 Na 1 9.000 9.004 -0.004
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.005 -0.005
94 Na 1 9.000 9.004 -0.004
95 Na 1 9.000 9.004 -0.004
96 Na 1 9.000 9.007 -0.007
97 Na 1 9.000 9.001 -0.001
98 Na 1 9.000 9.004 -0.004
99 Na 1 9.000 9.004 -0.004
100 Na 1 9.000 9.002 -0.002
101 Na 1 9.000 9.006 -0.006
102 Na 1 9.000 9.002 -0.002
103 Na 1 9.000 9.004 -0.004
104 Na 1 9.000 9.005 -0.005
105 Na 1 9.000 9.000 -0.000
106 Na 1 9.000 9.007 -0.007
107 Na 1 9.000 9.003 -0.003
108 Na 1 9.000 9.002 -0.002
109 Na 1 9.000 9.006 -0.006
110 Na 1 9.000 9.004 -0.004
111 Na 1 9.000 9.001 -0.001
112 Na 1 9.000 9.002 -0.002
113 Na 1 9.000 9.007 -0.007
114 Na 1 9.000 9.006 -0.006
115 Na 1 9.000 9.001 -0.001
116 Na 1 9.000 9.003 -0.003
117 Na 1 9.000 9.000 -0.000
118 Na 1 9.000 9.003 -0.003
119 Na 1 9.000 9.003 -0.003
120 Na 1 9.000 9.003 -0.003
121 Na 1 9.000 9.000 0.000
122 Na 1 9.000 9.002 -0.002
123 Na 1 9.000 9.001 -0.001
124 Na 1 9.000 9.003 -0.003
125 Na 1 9.000 9.003 -0.003
126 Na 1 9.000 9.004 -0.004
127 Na 1 9.000 9.000 -0.000
128 Na 1 9.000 9.004 -0.004
Total Charge -0.461
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402814658 0.0597185342
Core density on regular grids: 1151.9948826342 -0.0051173658
Total charge density on r-space grids: 0.0546011685
Total charge density g-space grids: 0.0546011685
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.577243785446626
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na 0.00413579 -0.00213659 0.00109640
2 1 Na -0.00357531 0.00149020 0.00191611
3 1 Na 0.00258624 0.00498613 -0.00111967
4 1 Na -0.00215172 0.00269769 0.00362975
5 1 Na 0.00043372 -0.00463481 -0.00103799
6 1 Na -0.00557542 0.00541228 -0.00368051
7 1 Na 0.00141810 -0.00586606 0.00249432
8 1 Na 0.00482052 0.00059432 -0.00583552
9 1 Na 0.00090240 0.00113272 -0.00171262
10 1 Na 0.00044024 -0.00256887 0.00429576
11 1 Na 0.00296735 0.00273175 0.00547455
12 1 Na 0.00362116 0.00100351 -0.00239763
13 1 Na 0.00172781 -0.00250958 0.00141218
14 1 Na -0.00437404 -0.00117696 0.00104250
15 1 Na -0.00067535 0.00036226 0.00172381
16 1 Na -0.00160615 0.00478900 -0.00275855
17 1 Na -0.00059504 0.00346170 -0.00089778
18 1 Na 0.00136960 -0.00287365 -0.00337340
19 1 Na -0.00364889 0.00085217 -0.00027486
20 1 Na -0.00569096 0.00177104 -0.00339369
21 1 Na -0.00460917 0.00260679 -0.00281766
22 1 Na -0.00010050 0.00167808 0.00150809
23 1 Na 0.00626320 0.00059924 0.00303394
24 1 Na 0.00078728 -0.00113163 -0.00016423
25 1 Na -0.00011432 0.00311923 0.00438284
26 1 Na 0.00588148 0.00042470 -0.00229373
27 1 Na -0.00372349 0.00471604 -0.00343542
28 1 Na -0.00231989 0.00105582 0.00089155
29 1 Na -0.00271563 0.00366047 0.00570082
30 1 Na 0.00078144 0.00104411 0.00079555
31 1 Na -0.00072080 -0.00258275 0.00093768
32 1 Na -0.00524234 0.00601154 -0.00006562
33 1 Na -0.00213176 -0.00241901 -0.00094797
34 1 Na -0.00183048 -0.00230633 -0.00432430
35 1 Na 0.00043732 0.00333695 0.00499356
36 1 Na 0.00044413 0.00010296 -0.00002693
37 1 Na -0.00204850 0.00197455 0.00298836
38 1 Na 0.00204734 0.00115915 -0.00425141
39 1 Na 0.00116329 0.00029621 0.00191314
40 1 Na 0.00372601 0.00243308 -0.00057143
41 1 Na -0.00049008 -0.00046515 -0.00336459
42 1 Na 0.00319129 -0.00036375 0.00343885
43 1 Na 0.00391446 0.00246210 0.00289297
44 1 Na -0.00129912 0.00393804 0.00286940
45 1 Na -0.00272645 -0.00416081 0.00300363
46 1 Na 0.00039656 0.00269294 -0.00137142
47 1 Na -0.00470139 -0.00137924 0.00202073
48 1 Na -0.00341522 0.00558870 0.00140036
49 1 Na -0.00523802 -0.00043627 0.00220833
50 1 Na 0.00454950 0.00338794 -0.00222871
51 1 Na -0.00400555 0.00160106 0.00212709
52 1 Na -0.00123336 -0.00064226 -0.00134411
53 1 Na -0.00393698 -0.00305114 0.00125033
54 1 Na 0.00086682 0.00048733 -0.00100684
55 1 Na -0.00422851 0.00015215 -0.00271981
56 1 Na -0.00267030 -0.00178469 -0.00347335
57 1 Na -0.00154574 0.00345117 0.00431248
58 1 Na 0.00094838 0.00289436 -0.00260281
59 1 Na -0.00041260 0.00208447 -0.00287992
60 1 Na -0.00196671 0.00171205 0.00123222
61 1 Na 0.00354553 0.00341370 0.00007027
62 1 Na -0.00309617 -0.00057187 -0.00011359
63 1 Na -0.00083586 -0.00103694 0.00096817
64 1 Na 0.00080707 -0.00353284 0.00332304
65 1 Na -0.00233544 0.00123940 0.00257295
66 1 Na 0.00042262 -0.00344999 -0.00209678
67 1 Na -0.00409390 0.00366443 -0.00130134
68 1 Na -0.00186964 0.00318084 0.00402142
69 1 Na -0.00292520 -0.00083611 -0.00029564
70 1 Na 0.00023111 -0.00262512 -0.00395428
71 1 Na 0.00376683 0.00168942 -0.00606023
72 1 Na 0.00285679 -0.00257465 0.00302300
73 1 Na -0.00480269 -0.00235856 0.00545664
74 1 Na 0.00445553 -0.00537536 -0.00322014
75 1 Na -0.00280335 0.00410616 0.00269756
76 1 Na -0.00424855 -0.00156106 0.00143940
77 1 Na -0.00110018 0.00327248 0.00016861
78 1 Na 0.00343755 0.00051606 0.00389328
79 1 Na -0.00221255 0.00005632 0.00057345
80 1 Na -0.00064765 -0.00150541 0.00309431
81 1 Na 0.00286544 0.00182373 -0.00065331
82 1 Na 0.00021762 -0.00274427 -0.00171657
83 1 Na -0.00261471 -0.00243890 0.00167787
84 1 Na 0.00306291 -0.00225401 0.00257038
85 1 Na -0.00068483 0.00158301 0.00297861
86 1 Na 0.00038585 -0.00341026 0.00063921
87 1 Na 0.00252580 0.00352871 0.00285389
88 1 Na 0.00237165 -0.00462052 -0.00532557
89 1 Na 0.00264555 -0.00204312 -0.00005255
90 1 Na -0.00072283 -0.00410813 0.00056050
91 1 Na 0.00468602 0.00145189 0.00079359
92 1 Na -0.00390319 -0.00007756 0.00047624
93 1 Na 0.00184857 0.00136427 0.00111974
94 1 Na 0.00015448 0.00399936 -0.00190987
95 1 Na -0.00001545 -0.00046167 -0.00213070
96 1 Na -0.00169341 -0.00118246 -0.00215418
97 1 Na 0.00411432 -0.00357991 0.00464624
98 1 Na -0.00200920 0.00337651 -0.00278809
99 1 Na 0.00269388 -0.00433609 0.00195728
100 1 Na 0.00141683 -0.00254172 -0.00048814
101 1 Na 0.00067149 -0.00269328 0.00212709
102 1 Na -0.00025010 -0.00388636 0.00110997
103 1 Na -0.00083880 0.00014610 0.00100164
104 1 Na -0.00112777 0.00142983 0.00168588
105 1 Na -0.00100357 0.00067421 0.00106202
106 1 Na -0.00312503 -0.00385574 -0.00480117
107 1 Na 0.00130192 0.00167022 -0.00299669
108 1 Na -0.00406158 0.00026381 -0.00177749
109 1 Na 0.00367583 0.00117259 0.00365671
110 1 Na -0.00050418 0.00206294 -0.00107654
111 1 Na 0.00027407 0.00158550 0.00249762
112 1 Na -0.00410505 -0.00296508 0.00276267
113 1 Na -0.00001799 0.00508937 -0.00068813
114 1 Na -0.00173731 -0.00227364 0.00063780
115 1 Na 0.00448888 -0.00084327 0.00405097
116 1 Na 0.00296183 0.00322639 0.00373789
117 1 Na 0.00176353 -0.00007812 0.00146737
118 1 Na 0.00441066 0.00249109 -0.00106494
119 1 Na 0.00262627 0.00423762 -0.00314192
120 1 Na -0.00365390 -0.00319765 -0.00207964
121 1 Na -0.00248714 0.00259798 -0.00456053
122 1 Na 0.00284684 -0.00211124 -0.00286250
123 1 Na 0.00066568 -0.00179179 0.00013710
124 1 Na -0.00270786 0.00058724 -0.00423619
125 1 Na -0.00280647 -0.00099901 0.00447862
126 1 Na -0.00116522 0.00194729 -0.00182196
127 1 Na -0.00104599 0.00350950 0.00101313
128 1 Na -0.00289167 -0.00035623 -0.00114608
SUM OF ATOMIC FORCES -0.03344387 0.04014652 0.02710216 0.05886223
Centre of mass motion (COM): x = 0.0000082512
y = 0.0000082974
z = 0.0000066416
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 37
TIME [fs] = 18.500000
CONSERVED QUANTITY [hartree] = -0.603735783084E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 303.89 262.76
ENERGY DRIFT PER ATOM [K] = 0.942151954791E+01 0.264569350175E+01
POTENTIAL ENERGY[hartree] = -0.603757724379E+04 -0.603757262998E+04
KINETIC ENERGY [hartree] = 0.200988716770E+00 0.203822419181E+00
TEMPERATURE [K] = 333.161 337.858
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4226
Total number of matrix elements: 342306
Average number of particle pairs: 67
Maximum number of particle pairs: 85
Average number of matrix element: 5349
Maximum number of matrix elements: 6885
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4034
Percentage non-zero blocks: 48.86
Average number of blocks per CPU: 64
Maximum number of blocks per CPU: 77
Average number of matrix elements per CPU: 5116
Maximum number of matrix elements per CPU: 6247
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402116535 0.0597883465
Core density on regular grids: 1151.9948810453 -0.0051189547
Total charge density on r-space grids: 0.0546693918
Total charge density g-space grids: 0.0546693918
1 Broy./Diag. 0.10E+00 4.7 0.02088021 -6037.5719631313 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402115009 0.0597884991
Core density on regular grids: 1151.9948810453 -0.0051189547
Total charge density on r-space grids: 0.0546695444
Total charge density g-space grids: 0.0546695444
2 Broy./Diag. 0.10E+00 6.8 0.00010473 -6037.5780144769 -6.05E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402104042 0.0597895958
Core density on regular grids: 1151.9948810453 -0.0051189547
Total charge density on r-space grids: 0.0546706411
Total charge density g-space grids: 0.0546706411
3 Broy./Diag. 0.10E+00 7.7 0.00070248 -6037.5756112040 2.40E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402102220 0.0597897780
Core density on regular grids: 1151.9948810453 -0.0051189547
Total charge density on r-space grids: 0.0546708233
Total charge density g-space grids: 0.0546708233
4 Broy./Diag. 0.10E+00 8.1 0.00013545 -6037.5748557532 7.55E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402099746 0.0597900254
Core density on regular grids: 1151.9948810453 -0.0051189547
Total charge density on r-space grids: 0.0546710707
Total charge density g-space grids: 0.0546710707
5 Broy./Diag. 0.10E+00 8.7 0.00021778 -6037.5745984097 2.57E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402100155 0.0597899845
Core density on regular grids: 1151.9948810453 -0.0051189547
Total charge density on r-space grids: 0.0546710298
Total charge density g-space grids: 0.0546710298
6 Broy./Diag. 0.10E+00 9.5 0.00006025 -6037.5750338171 -4.35E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402101635 0.0597898365
Core density on regular grids: 1151.9948810453 -0.0051189547
Total charge density on r-space grids: 0.0546708818
Total charge density g-space grids: 0.0546708818
7 Broy./Diag. 0.10E+00 10.4 0.00018201 -6037.5761125958 -1.08E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402101637 0.0597898363
Core density on regular grids: 1151.9948810453 -0.0051189547
Total charge density on r-space grids: 0.0546708816
Total charge density g-space grids: 0.0546708816
8 Broy./Diag. 0.10E+00 11.5 0.00001721 -6037.5769763867 -8.64E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402101540 0.0597898460
Core density on regular grids: 1151.9948810453 -0.0051189547
Total charge density on r-space grids: 0.0546708913
Total charge density g-space grids: 0.0546708913
9 Broy./Diag. 0.10E+00 12.8 0.00008320 -6037.5769687919 7.59E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402101516 0.0597898484
Core density on regular grids: 1151.9948810453 -0.0051189547
Total charge density on r-space grids: 0.0546708938
Total charge density g-space grids: 0.0546708938
10 Broy./Diag. 0.10E+00 14.2 0.00000697 -6037.5771310187 -1.62E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402101452 0.0597898548
Core density on regular grids: 1151.9948810453 -0.0051189547
Total charge density on r-space grids: 0.0546709001
Total charge density g-space grids: 0.0546709001
11 Broy./Diag. 0.10E+00 14.2 0.00001844 -6037.5771150218 1.60E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402101441 0.0597898559
Core density on regular grids: 1151.9948810453 -0.0051189547
Total charge density on r-space grids: 0.0546709012
Total charge density g-space grids: 0.0546709012
12 Broy./Diag. 0.10E+00 14.2 0.00001455 -6037.5771125727 2.45E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402101437 0.0597898563
Core density on regular grids: 1151.9948810453 -0.0051189547
Total charge density on r-space grids: 0.0546709016
Total charge density g-space grids: 0.0546709016
13 Broy./Diag. 0.10E+00 14.2 0.00000990 -6037.5770994278 1.31E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402101453 0.0597898547
Core density on regular grids: 1151.9948810453 -0.0051189547
Total charge density on r-space grids: 0.0546709000
Total charge density g-space grids: 0.0546709000
14 Broy./Diag. 0.10E+00 14.2 0.00000321 -6037.5770895534 9.87E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402101473 0.0597898527
Core density on regular grids: 1151.9948810453 -0.0051189547
Total charge density on r-space grids: 0.0546708980
Total charge density g-space grids: 0.0546708980
15 Broy./Diag. 0.10E+00 14.2 0.00000425 -6037.5770793438 1.02E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402101471 0.0597898529
Core density on regular grids: 1151.9948810453 -0.0051189547
Total charge density on r-space grids: 0.0546708982
Total charge density g-space grids: 0.0546708982
16 Broy./Diag. 0.10E+00 14.3 0.00000085 -6037.5770617268 1.76E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402101458 0.0597898542
Core density on regular grids: 1151.9948810453 -0.0051189547
Total charge density on r-space grids: 0.0546708995
Total charge density g-space grids: 0.0546708995
17 Broy./Diag. 0.10E+00 14.2 0.00000321 -6037.5770495867 1.21E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402101458 0.0597898542
Core density on regular grids: 1151.9948810453 -0.0051189547
Total charge density on r-space grids: 0.0546708995
Total charge density g-space grids: 0.0546708995
18 Broy./Diag. 0.10E+00 14.2 0.00000019 -6037.5770397635 9.82E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402101457 0.0597898543
Core density on regular grids: 1151.9948810453 -0.0051189547
Total charge density on r-space grids: 0.0546708996
Total charge density g-space grids: 0.0546708996
19 Broy./Diag. 0.10E+00 14.2 0.00000076 -6037.5770401406 -3.77E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402101458 0.0597898542
Core density on regular grids: 1151.9948810453 -0.0051189547
Total charge density on r-space grids: 0.0546708995
Total charge density g-space grids: 0.0546708995
20 Broy./Diag. 0.10E+00 14.2 0.00000029 -6037.5770397006 4.40E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402101458 0.0597898542
Core density on regular grids: 1151.9948810453 -0.0051189547
Total charge density on r-space grids: 0.0546708995
Total charge density g-space grids: 0.0546708995
21 Broy./Diag. 0.10E+00 14.2 0.00000025 -6037.5770402971 -5.97E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402101459 0.0597898541
Core density on regular grids: 1151.9948810453 -0.0051189547
Total charge density on r-space grids: 0.0546708994
Total charge density g-space grids: 0.0546708994
22 Broy./Diag. 0.10E+00 14.2 0.00000016 -6037.5770403962 -9.91E-08
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402101459 0.0597898541
Core density on regular grids: 1151.9948810453 -0.0051189547
Total charge density on r-space grids: 0.0546708994
Total charge density g-space grids: 0.0546708994
23 Broy./Diag. 0.10E+00 14.2 0.00000017 -6037.5770407132 -3.17E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402101459 0.0597898541
Core density on regular grids: 1151.9948810453 -0.0051189547
Total charge density on r-space grids: 0.0546708994
Total charge density g-space grids: 0.0546708994
24 Broy./Diag. 0.10E+00 14.2 0.00000003 -6037.5770410334 -3.20E-07
*** SCF run converged in 24 steps ***
Electronic density on regular grids: -1151.9402101459 0.0597898541
Core density on regular grids: 1151.9948810453 -0.0051189547
Total charge density on r-space grids: 0.0546708994
Total charge density g-space grids: 0.0546708994
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.78242988988995
Hartree energy: 3418.74873876304446
Exchange-correlation energy: -901.45847415451158
Electronic entropic energy: -0.01899064576763
Fermi energy: 0.04197673896077
Total energy: -6037.57704103337346
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.982483 0.017517
2 Na 1 9.013464 -0.013464
3 Na 1 9.002418 -0.002418
4 Na 1 9.020580 -0.020580
5 Na 1 8.970656 0.029344
6 Na 1 9.009385 -0.009385
7 Na 1 8.981542 0.018458
8 Na 1 9.014233 -0.014233
9 Na 1 9.008807 -0.008807
10 Na 1 8.976841 0.023159
11 Na 1 8.991953 0.008047
12 Na 1 8.996035 0.003965
13 Na 1 9.008964 -0.008964
14 Na 1 9.004283 -0.004283
15 Na 1 8.985632 0.014368
16 Na 1 8.980542 0.019458
17 Na 1 8.998405 0.001595
18 Na 1 8.998829 0.001171
19 Na 1 9.017006 -0.017006
20 Na 1 9.001167 -0.001167
21 Na 1 8.974187 0.025813
22 Na 1 9.004893 -0.004893
23 Na 1 9.000200 -0.000200
24 Na 1 8.964209 0.035791
25 Na 1 8.994437 0.005563
26 Na 1 9.017237 -0.017237
27 Na 1 9.000285 -0.000285
28 Na 1 9.008795 -0.008795
29 Na 1 8.997366 0.002634
30 Na 1 8.997792 0.002208
31 Na 1 8.994837 0.005163
32 Na 1 9.013428 -0.013428
33 Na 1 8.983112 0.016888
34 Na 1 9.006220 -0.006220
35 Na 1 8.984745 0.015255
36 Na 1 9.003538 -0.003538
37 Na 1 8.997250 0.002750
38 Na 1 9.009441 -0.009441
39 Na 1 9.014659 -0.014659
40 Na 1 9.007396 -0.007396
41 Na 1 8.996213 0.003787
42 Na 1 8.999885 0.000115
43 Na 1 8.996635 0.003365
44 Na 1 9.003095 -0.003095
45 Na 1 8.989288 0.010712
46 Na 1 9.001554 -0.001554
47 Na 1 8.987288 0.012712
48 Na 1 9.010309 -0.010309
49 Na 1 9.028960 -0.028960
50 Na 1 8.993010 0.006990
51 Na 1 9.017664 -0.017664
52 Na 1 9.005899 -0.005899
53 Na 1 9.014225 -0.014225
54 Na 1 9.004495 -0.004495
55 Na 1 8.992435 0.007565
56 Na 1 9.007472 -0.007472
57 Na 1 9.007087 -0.007087
58 Na 1 8.989654 0.010346
59 Na 1 8.992171 0.007829
60 Na 1 9.012061 -0.012061
61 Na 1 8.989833 0.010167
62 Na 1 8.999258 0.000742
63 Na 1 9.013878 -0.013878
64 Na 1 9.005439 -0.005439
65 Na 1 8.999899 0.000101
66 Na 1 9.005154 -0.005154
67 Na 1 9.001031 -0.001031
68 Na 1 8.986029 0.013971
69 Na 1 9.001642 -0.001642
70 Na 1 8.978371 0.021629
71 Na 1 8.985388 0.014612
72 Na 1 9.006325 -0.006325
73 Na 1 8.992582 0.007418
74 Na 1 8.997801 0.002199
75 Na 1 8.995288 0.004712
76 Na 1 8.998525 0.001475
77 Na 1 8.995449 0.004551
78 Na 1 8.998024 0.001976
79 Na 1 9.006808 -0.006808
80 Na 1 9.018184 -0.018184
81 Na 1 8.985500 0.014500
82 Na 1 8.995718 0.004282
83 Na 1 9.003891 -0.003891
84 Na 1 9.008690 -0.008690
85 Na 1 8.999765 0.000235
86 Na 1 9.010589 -0.010589
87 Na 1 8.978747 0.021253
88 Na 1 9.005365 -0.005365
89 Na 1 8.991774 0.008226
90 Na 1 9.002599 -0.002599
91 Na 1 8.994268 0.005732
92 Na 1 9.004791 -0.004791
93 Na 1 8.985551 0.014449
94 Na 1 9.009474 -0.009474
95 Na 1 8.989760 0.010240
96 Na 1 9.004966 -0.004966
97 Na 1 9.002670 -0.002670
98 Na 1 9.007197 -0.007197
99 Na 1 8.993636 0.006364
100 Na 1 8.994155 0.005845
101 Na 1 9.005479 -0.005479
102 Na 1 8.995061 0.004939
103 Na 1 9.002694 -0.002694
104 Na 1 9.003139 -0.003139
105 Na 1 8.995461 0.004539
106 Na 1 8.997068 0.002932
107 Na 1 9.014674 -0.014674
108 Na 1 9.011168 -0.011168
109 Na 1 9.012945 -0.012945
110 Na 1 9.014262 -0.014262
111 Na 1 9.021372 -0.021372
112 Na 1 8.992184 0.007816
113 Na 1 8.995650 0.004350
114 Na 1 8.996292 0.003708
115 Na 1 8.985647 0.014353
116 Na 1 8.988206 0.011794
117 Na 1 9.005915 -0.005915
118 Na 1 8.997125 0.002875
119 Na 1 8.988227 0.011773
120 Na 1 9.010877 -0.010877
121 Na 1 9.000614 -0.000614
122 Na 1 9.008484 -0.008484
123 Na 1 9.007848 -0.007848
124 Na 1 9.012017 -0.012017
125 Na 1 9.006137 -0.006137
126 Na 1 9.002487 -0.002487
127 Na 1 9.003009 -0.003009
128 Na 1 8.995299 0.004701
# Total charge 1152.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.006 -0.006
2 Na 1 9.000 9.002 -0.002
3 Na 1 9.000 9.004 -0.004
4 Na 1 9.000 9.004 -0.004
5 Na 1 9.000 9.007 -0.007
6 Na 1 9.000 9.004 -0.004
7 Na 1 9.000 9.008 -0.008
8 Na 1 9.000 9.002 -0.002
9 Na 1 9.000 9.006 -0.006
10 Na 1 9.000 9.003 -0.003
11 Na 1 9.000 8.999 0.001
12 Na 1 9.000 9.001 -0.001
13 Na 1 9.000 9.003 -0.003
14 Na 1 9.000 9.007 -0.007
15 Na 1 9.000 9.003 -0.003
16 Na 1 9.000 9.004 -0.004
17 Na 1 9.000 9.008 -0.008
18 Na 1 9.000 9.003 -0.003
19 Na 1 9.000 9.005 -0.005
20 Na 1 9.000 9.004 -0.004
21 Na 1 9.000 9.001 -0.001
22 Na 1 9.000 9.007 -0.007
23 Na 1 9.000 9.009 -0.009
24 Na 1 9.000 9.001 -0.001
25 Na 1 9.000 9.005 -0.005
26 Na 1 9.000 9.002 -0.002
27 Na 1 9.000 9.005 -0.005
28 Na 1 9.000 9.004 -0.004
29 Na 1 9.000 9.004 -0.004
30 Na 1 9.000 9.005 -0.005
31 Na 1 9.000 9.006 -0.006
32 Na 1 9.000 9.004 -0.004
33 Na 1 9.000 9.004 -0.004
34 Na 1 9.000 9.008 -0.008
35 Na 1 9.000 9.006 -0.006
36 Na 1 9.000 9.003 -0.003
37 Na 1 9.000 9.005 -0.005
38 Na 1 9.000 9.004 -0.004
39 Na 1 9.000 9.001 -0.001
40 Na 1 9.000 9.005 -0.005
41 Na 1 9.000 9.003 -0.003
42 Na 1 9.000 9.003 -0.003
43 Na 1 9.000 9.001 -0.001
44 Na 1 9.000 9.002 -0.002
45 Na 1 9.000 9.004 -0.004
46 Na 1 9.000 9.003 -0.003
47 Na 1 9.000 9.002 -0.002
48 Na 1 9.000 9.001 -0.001
49 Na 1 9.000 9.007 -0.007
50 Na 1 9.000 9.003 -0.003
51 Na 1 9.000 9.001 -0.001
52 Na 1 9.000 9.005 -0.005
53 Na 1 9.000 9.004 -0.004
54 Na 1 9.000 9.004 -0.004
55 Na 1 9.000 9.003 -0.003
56 Na 1 9.000 9.002 -0.002
57 Na 1 9.000 8.997 0.003
58 Na 1 9.000 9.004 -0.004
59 Na 1 9.000 9.001 -0.001
60 Na 1 9.000 9.004 -0.004
61 Na 1 9.000 9.002 -0.002
62 Na 1 9.000 9.000 0.000
63 Na 1 9.000 9.001 -0.001
64 Na 1 9.000 9.005 -0.005
65 Na 1 9.000 9.007 -0.007
66 Na 1 9.000 9.003 -0.003
67 Na 1 9.000 9.005 -0.005
68 Na 1 9.000 9.006 -0.006
69 Na 1 9.000 9.006 -0.006
70 Na 1 9.000 9.004 -0.004
71 Na 1 9.000 9.002 -0.002
72 Na 1 9.000 9.002 -0.002
73 Na 1 9.000 9.001 -0.001
74 Na 1 9.000 9.004 -0.004
75 Na 1 9.000 9.001 -0.001
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.007 -0.007
78 Na 1 9.000 9.002 -0.002
79 Na 1 9.000 9.004 -0.004
80 Na 1 9.000 9.000 0.000
81 Na 1 9.000 9.009 -0.009
82 Na 1 9.000 9.005 -0.005
83 Na 1 9.000 9.008 -0.008
84 Na 1 9.000 9.001 -0.001
85 Na 1 9.000 9.005 -0.005
86 Na 1 9.000 9.005 -0.005
87 Na 1 9.000 9.004 -0.004
88 Na 1 9.000 9.004 -0.004
89 Na 1 9.000 9.006 -0.006
90 Na 1 9.000 9.002 -0.002
91 Na 1 9.000 9.004 -0.004
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.005 -0.005
94 Na 1 9.000 9.004 -0.004
95 Na 1 9.000 9.003 -0.003
96 Na 1 9.000 9.007 -0.007
97 Na 1 9.000 9.001 -0.001
98 Na 1 9.000 9.004 -0.004
99 Na 1 9.000 9.004 -0.004
100 Na 1 9.000 9.001 -0.001
101 Na 1 9.000 9.006 -0.006
102 Na 1 9.000 9.002 -0.002
103 Na 1 9.000 9.003 -0.003
104 Na 1 9.000 9.005 -0.005
105 Na 1 9.000 9.000 -0.000
106 Na 1 9.000 9.008 -0.008
107 Na 1 9.000 9.003 -0.003
108 Na 1 9.000 9.002 -0.002
109 Na 1 9.000 9.006 -0.006
110 Na 1 9.000 9.004 -0.004
111 Na 1 9.000 9.001 -0.001
112 Na 1 9.000 9.002 -0.002
113 Na 1 9.000 9.007 -0.007
114 Na 1 9.000 9.006 -0.006
115 Na 1 9.000 9.001 -0.001
116 Na 1 9.000 9.003 -0.003
117 Na 1 9.000 9.000 -0.000
118 Na 1 9.000 9.003 -0.003
119 Na 1 9.000 9.002 -0.002
120 Na 1 9.000 9.002 -0.002
121 Na 1 9.000 9.000 0.000
122 Na 1 9.000 9.002 -0.002
123 Na 1 9.000 9.001 -0.001
124 Na 1 9.000 9.003 -0.003
125 Na 1 9.000 9.003 -0.003
126 Na 1 9.000 9.004 -0.004
127 Na 1 9.000 9.000 -0.000
128 Na 1 9.000 9.005 -0.005
Total Charge -0.461
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9402101459 0.0597898541
Core density on regular grids: 1151.9948810453 -0.0051189547
Total charge density on r-space grids: 0.0546708994
Total charge density g-space grids: 0.0546708994
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.577041410248967
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na 0.00353917 -0.00176360 0.00127085
2 1 Na -0.00386632 0.00172657 0.00215984
3 1 Na 0.00280984 0.00525288 -0.00074818
4 1 Na -0.00289615 0.00328892 0.00339066
5 1 Na -0.00028391 -0.00436482 -0.00118060
6 1 Na -0.00599784 -0.00544338 -0.00433439
7 1 Na 0.00121252 -0.00510631 0.00163064
8 1 Na -0.00484739 0.00105257 -0.00545629
9 1 Na 0.00130289 0.00077548 -0.00139269
10 1 Na 0.00106128 -0.00369207 -0.00519421
11 1 Na 0.00319458 0.00219074 0.00574052
12 1 Na 0.00334001 0.00125783 -0.00282286
13 1 Na 0.00157895 -0.00273921 0.00185956
14 1 Na -0.00410340 -0.00097158 0.00062565
15 1 Na -0.00047877 -0.00028918 0.00155818
16 1 Na -0.00234030 0.00453938 -0.00293555
17 1 Na -0.00047272 0.00404664 -0.00135173
18 1 Na 0.00152917 -0.00308948 -0.00363898
19 1 Na -0.00390236 0.00069255 -0.00011121
20 1 Na -0.00541914 0.00133459 -0.00348868
21 1 Na -0.00451826 0.00247977 -0.00406923
22 1 Na 0.00027897 0.00153024 0.00171814
23 1 Na 0.00566176 0.00040186 0.00318565
24 1 Na 0.00171337 -0.00097527 -0.00034493
25 1 Na 0.00031070 0.00233078 0.00507302
26 1 Na 0.00531563 0.00001292 -0.00273612
27 1 Na -0.00406432 0.00543803 -0.00375959
28 1 Na -0.00250725 0.00090756 0.00072893
29 1 Na -0.00208009 0.00348335 0.00533217
30 1 Na 0.00124677 0.00088208 0.00101877
31 1 Na -0.00053478 -0.00300113 0.00060949
32 1 Na -0.00488377 0.00567804 -0.00052302
33 1 Na -0.00284675 -0.00289176 -0.00142156
34 1 Na -0.00202234 -0.00190481 -0.00401685
35 1 Na -0.00030969 0.00306248 0.00526277
36 1 Na 0.00086329 0.00050080 -0.00020079
37 1 Na -0.00143371 0.00161658 0.00320283
38 1 Na 0.00226707 0.00047405 -0.00450520
39 1 Na 0.00099259 0.00048203 0.00175127
40 1 Na -0.00517494 0.00225443 -0.00076180
41 1 Na -0.00070804 -0.00063504 -0.00274122
42 1 Na 0.00340886 0.00006888 0.00369513
43 1 Na 0.00415653 0.00274608 0.00308362
44 1 Na -0.00152751 0.00420047 0.00270855
45 1 Na -0.00211014 -0.00353815 0.00282517
46 1 Na 0.00062188 0.00291308 -0.00097501
47 1 Na -0.00500757 -0.00162079 0.00278920
48 1 Na -0.00354632 0.00504332 0.00124187
49 1 Na -0.00470462 -0.00019695 0.00238385
50 1 Na 0.00430164 0.00358388 -0.00241956
51 1 Na -0.00428776 0.00142865 0.00197659
52 1 Na -0.00166274 -0.00026711 -0.00180232
53 1 Na -0.00425890 -0.00387591 0.00085740
54 1 Na 0.00075528 0.00025752 -0.00113387
55 1 Na -0.00357219 0.00034711 -0.00208835
56 1 Na -0.00230599 -0.00141013 -0.00328634
57 1 Na -0.00202494 0.00330683 0.00458121
58 1 Na 0.00031256 0.00313677 -0.00306669
59 1 Na -0.00064290 0.00194749 -0.00341693
60 1 Na -0.00217292 0.00193636 0.00144869
61 1 Na 0.00372750 0.00313756 -0.00037855
62 1 Na -0.00329490 -0.00015183 -0.00030380
63 1 Na -0.00060808 -0.00124454 0.00115925
64 1 Na 0.00037345 -0.00317227 0.00296990
65 1 Na -0.00197565 0.00087799 0.00302507
66 1 Na 0.00023403 -0.00318702 -0.00254222
67 1 Na -0.00377050 0.00332653 -0.00174237
68 1 Na -0.00231393 0.00285269 0.00340973
69 1 Na -0.00317071 -0.00103884 -0.00048763
70 1 Na -0.00022566 -0.00278194 -0.00308218
71 1 Na 0.00331561 0.00124459 0.00334951
72 1 Na 0.00271191 -0.00223125 0.00321896
73 1 Na -0.00500096 -0.00173617 0.00515932
74 1 Na 0.00482592 0.00476304 -0.00296141
75 1 Na -0.00248227 0.00436436 0.00295381
76 1 Na -0.00395485 -0.00089684 0.00163509
77 1 Na -0.00071562 -0.00563721 -0.00050684
78 1 Na 0.00379776 0.00033256 -0.00573586
79 1 Na -0.00242152 0.00028127 0.00099685
80 1 Na -0.00080801 -0.00219724 0.00333959
81 1 Na 0.00311636 0.00149430 -0.00139090
82 1 Na 0.00092757 -0.00294671 -0.00135433
83 1 Na -0.00243858 -0.00182359 0.00146655
84 1 Na 0.00333039 -0.00171097 0.00225885
85 1 Na -0.00028966 0.00180741 0.00325155
86 1 Na 0.00062273 -0.00361995 0.00028044
87 1 Na 0.00192551 0.00296436 0.00222494
88 1 Na 0.00212806 -0.00435677 -0.00554134
89 1 Na 0.00205947 -0.00243063 0.00036932
90 1 Na -0.00048745 -0.00439003 0.00078639
91 1 Na 0.00493676 0.00128547 0.00124333
92 1 Na -0.00412864 -0.00024584 0.00028986
93 1 Na 0.00207228 0.00120766 0.00182085
94 1 Na 0.00033495 0.00371812 -0.00150700
95 1 Na 0.00042013 -0.00067321 -0.00262499
96 1 Na -0.00187430 -0.00135748 -0.00199367
97 1 Na 0.00369736 -0.00376474 -0.00513247
98 1 Na -0.00216687 0.00304132 -0.00243575
99 1 Na 0.00252535 0.00499296 0.00177596
100 1 Na 0.00126791 -0.00220007 -0.00067974
101 1 Na 0.00114212 -0.00240858 0.00233933
102 1 Na -0.00062590 -0.00365715 0.00133947
103 1 Na -0.00100736 0.00055089 0.00119369
104 1 Na -0.00130786 0.00162696 0.00156323
105 1 Na -0.00187972 0.00037067 0.00088721
106 1 Na -0.00254596 -0.00411000 0.00487172
107 1 Na 0.00094288 0.00243605 -0.00354535
108 1 Na -0.00347807 -0.00015927 -0.00152929
109 1 Na 0.00350463 0.00095563 0.00332670
110 1 Na -0.00095512 0.00230919 -0.00151349
111 1 Na -0.00012579 0.00202209 0.00276065
112 1 Na -0.00486292 -0.00368456 0.00248258
113 1 Na 0.00141354 0.00538726 -0.00014269
114 1 Na -0.00228196 -0.00168147 0.00018777
115 1 Na -0.00470708 -0.00133772 0.00486960
116 1 Na 0.00269616 0.00313105 0.00432931
117 1 Na 0.00162802 0.00030557 0.00168849
118 1 Na 0.00410681 0.00215588 -0.00122015
119 1 Na 0.00200701 0.00390865 -0.00207538
120 1 Na -0.00421072 -0.00289621 -0.00230816
121 1 Na -0.00262632 0.00274436 0.00525452
122 1 Na 0.00271817 -0.00178029 -0.00305748
123 1 Na 0.00054809 -0.00150174 0.00022182
124 1 Na -0.00285513 -0.00014703 -0.00397467
125 1 Na -0.00251232 -0.00116047 0.00469007
126 1 Na -0.00159592 0.00218577 -0.00225498
127 1 Na -0.00075059 0.00396896 0.00145653
128 1 Na -0.00309844 -0.00015647 -0.00132269
SUM OF ATOMIC FORCES -0.06623837 0.03810797 0.02488795 0.08036883
Centre of mass motion (COM): x = 0.0000080610
y = 0.0000084510
z = 0.0000067440
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 38
TIME [fs] = 19.000000
CONSERVED QUANTITY [hartree] = -0.603735774426E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 303.91 263.84
ENERGY DRIFT PER ATOM [K] = 0.963509143963E+01 0.282962502643E+01
POTENTIAL ENERGY[hartree] = -0.603757704141E+04 -0.603757274607E+04
KINETIC ENERGY [hartree] = 0.200990109687E+00 0.203747884721E+00
TEMPERATURE [K] = 333.163 337.734
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4228
Total number of matrix elements: 342468
Average number of particle pairs: 67
Maximum number of particle pairs: 85
Average number of matrix element: 5352
Maximum number of matrix elements: 6885
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4036
Percentage non-zero blocks: 48.89
Average number of blocks per CPU: 64
Maximum number of blocks per CPU: 77
Average number of matrix elements per CPU: 5119
Maximum number of matrix elements per CPU: 6247
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401384113 0.0598615887
Core density on regular grids: 1151.9948758701 -0.0051241299
Total charge density on r-space grids: 0.0547374587
Total charge density g-space grids: 0.0547374587
1 Broy./Diag. 0.10E+00 4.7 0.02120451 -6037.5690662904 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401382836 0.0598617164
Core density on regular grids: 1151.9948758701 -0.0051241299
Total charge density on r-space grids: 0.0547375865
Total charge density g-space grids: 0.0547375865
2 Broy./Diag. 0.10E+00 6.8 0.00013895 -6037.6107800429 -4.17E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401373220 0.0598626780
Core density on regular grids: 1151.9948758701 -0.0051241299
Total charge density on r-space grids: 0.0547385481
Total charge density g-space grids: 0.0547385481
3 Broy./Diag. 0.10E+00 7.7 0.00100567 -6037.5878362255 2.29E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401371686 0.0598628314
Core density on regular grids: 1151.9948758701 -0.0051241299
Total charge density on r-space grids: 0.0547387014
Total charge density g-space grids: 0.0547387014
4 Broy./Diag. 0.10E+00 8.1 0.00014620 -6037.5769931782 1.08E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401369424 0.0598630576
Core density on regular grids: 1151.9948758701 -0.0051241299
Total charge density on r-space grids: 0.0547389277
Total charge density g-space grids: 0.0547389277
5 Broy./Diag. 0.10E+00 8.7 0.00024772 -6037.5721979827 4.80E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401369487 0.0598630513
Core density on regular grids: 1151.9948758701 -0.0051241299
Total charge density on r-space grids: 0.0547389214
Total charge density g-space grids: 0.0547389214
6 Broy./Diag. 0.10E+00 9.5 0.00019573 -6037.5719991085 1.99E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401369808 0.0598630192
Core density on regular grids: 1151.9948758701 -0.0051241299
Total charge density on r-space grids: 0.0547388892
Total charge density g-space grids: 0.0547388892
7 Broy./Diag. 0.10E+00 10.4 0.00035067 -6037.5748602295 -2.86E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401370016 0.0598629984
Core density on regular grids: 1151.9948758701 -0.0051241299
Total charge density on r-space grids: 0.0547388685
Total charge density g-space grids: 0.0547388685
8 Broy./Diag. 0.10E+00 11.5 0.00004087 -6037.5756593939 -7.99E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401370652 0.0598629348
Core density on regular grids: 1151.9948758701 -0.0051241299
Total charge density on r-space grids: 0.0547388049
Total charge density g-space grids: 0.0547388049
9 Broy./Diag. 0.10E+00 12.8 0.00012344 -6037.5755312315 1.28E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401370636 0.0598629364
Core density on regular grids: 1151.9948758701 -0.0051241299
Total charge density on r-space grids: 0.0547388064
Total charge density g-space grids: 0.0547388064
10 Broy./Diag. 0.10E+00 14.2 0.00000772 -6037.5756615855 -1.30E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401370520 0.0598629480
Core density on regular grids: 1151.9948758701 -0.0051241299
Total charge density on r-space grids: 0.0547388181
Total charge density g-space grids: 0.0547388181
11 Broy./Diag. 0.10E+00 14.2 0.00003208 -6037.5755127565 1.49E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401370474 0.0598629526
Core density on regular grids: 1151.9948758701 -0.0051241299
Total charge density on r-space grids: 0.0547388226
Total charge density g-space grids: 0.0547388226
12 Broy./Diag. 0.10E+00 14.2 0.00000970 -6037.5755214108 -8.65E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401370436 0.0598629564
Core density on regular grids: 1151.9948758701 -0.0051241299
Total charge density on r-space grids: 0.0547388264
Total charge density g-space grids: 0.0547388264
13 Broy./Diag. 0.10E+00 14.2 0.00000978 -6037.5755440090 -2.26E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401370454 0.0598629546
Core density on regular grids: 1151.9948758701 -0.0051241299
Total charge density on r-space grids: 0.0547388247
Total charge density g-space grids: 0.0547388247
14 Broy./Diag. 0.10E+00 14.2 0.00000744 -6037.5755993614 -5.54E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401370470 0.0598629530
Core density on regular grids: 1151.9948758701 -0.0051241299
Total charge density on r-space grids: 0.0547388230
Total charge density g-space grids: 0.0547388230
15 Broy./Diag. 0.10E+00 14.2 0.00000581 -6037.5756358142 -3.65E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401370473 0.0598629527
Core density on regular grids: 1151.9948758701 -0.0051241299
Total charge density on r-space grids: 0.0547388228
Total charge density g-space grids: 0.0547388228
16 Broy./Diag. 0.10E+00 14.2 0.00000172 -6037.5756223368 1.35E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401370478 0.0598629522
Core density on regular grids: 1151.9948758701 -0.0051241299
Total charge density on r-space grids: 0.0547388222
Total charge density g-space grids: 0.0547388222
17 Broy./Diag. 0.10E+00 14.2 0.00000487 -6037.5755753655 4.70E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401370477 0.0598629523
Core density on regular grids: 1151.9948758701 -0.0051241299
Total charge density on r-space grids: 0.0547388224
Total charge density g-space grids: 0.0547388224
18 Broy./Diag. 0.10E+00 14.2 0.00000039 -6037.5755575894 1.78E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401370468 0.0598629532
Core density on regular grids: 1151.9948758701 -0.0051241299
Total charge density on r-space grids: 0.0547388233
Total charge density g-space grids: 0.0547388233
19 Broy./Diag. 0.10E+00 14.2 0.00000199 -6037.5755663724 -8.78E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401370468 0.0598629532
Core density on regular grids: 1151.9948758701 -0.0051241299
Total charge density on r-space grids: 0.0547388233
Total charge density g-space grids: 0.0547388233
20 Broy./Diag. 0.10E+00 14.2 0.00000037 -6037.5755691432 -2.77E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401370468 0.0598629532
Core density on regular grids: 1151.9948758701 -0.0051241299
Total charge density on r-space grids: 0.0547388233
Total charge density g-space grids: 0.0547388233
21 Broy./Diag. 0.10E+00 14.2 0.00000049 -6037.5755712657 -2.12E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401370470 0.0598629530
Core density on regular grids: 1151.9948758701 -0.0051241299
Total charge density on r-space grids: 0.0547388231
Total charge density g-space grids: 0.0547388231
22 Broy./Diag. 0.10E+00 14.2 0.00000029 -6037.5755706597 6.06E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401370471 0.0598629529
Core density on regular grids: 1151.9948758701 -0.0051241299
Total charge density on r-space grids: 0.0547388229
Total charge density g-space grids: 0.0547388229
23 Broy./Diag. 0.10E+00 14.2 0.00000020 -6037.5755697545 9.05E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401370471 0.0598629529
Core density on regular grids: 1151.9948758701 -0.0051241299
Total charge density on r-space grids: 0.0547388229
Total charge density g-space grids: 0.0547388229
24 Broy./Diag. 0.10E+00 14.2 0.00000005 -6037.5755695680 1.87E-07
*** SCF run converged in 24 steps ***
Electronic density on regular grids: -1151.9401370471 0.0598629529
Core density on regular grids: 1151.9948758701 -0.0051241299
Total charge density on r-space grids: 0.0547388229
Total charge density g-space grids: 0.0547388229
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.78869894826130
Hartree energy: 3418.74526769254044
Exchange-correlation energy: -901.45985074308533
Electronic entropic energy: -0.01894058064620
Fermi energy: 0.04194495751428
Total energy: -6037.57556956797453
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.983002 0.016998
2 Na 1 9.001596 -0.001596
3 Na 1 9.003321 -0.003321
4 Na 1 9.021326 -0.021326
5 Na 1 8.980140 0.019860
6 Na 1 8.998553 0.001447
7 Na 1 8.979534 0.020466
8 Na 1 9.009735 -0.009735
9 Na 1 9.009598 -0.009598
10 Na 1 8.978732 0.021268
11 Na 1 8.990611 0.009389
12 Na 1 8.998702 0.001298
13 Na 1 8.997780 0.002220
14 Na 1 9.007816 -0.007816
15 Na 1 8.986005 0.013995
16 Na 1 8.980146 0.019854
17 Na 1 8.997623 0.002377
18 Na 1 8.998079 0.001921
19 Na 1 9.016992 -0.016992
20 Na 1 9.003963 -0.003963
21 Na 1 8.978660 0.021340
22 Na 1 8.999382 0.000618
23 Na 1 9.000318 -0.000318
24 Na 1 8.969323 0.030677
25 Na 1 8.996260 0.003740
26 Na 1 9.021200 -0.021200
27 Na 1 9.001653 -0.001653
28 Na 1 8.996564 0.003436
29 Na 1 9.006623 -0.006623
30 Na 1 9.000239 -0.000239
31 Na 1 8.989292 0.010708
32 Na 1 9.014551 -0.014551
33 Na 1 8.990441 0.009559
34 Na 1 9.004384 -0.004384
35 Na 1 8.989925 0.010075
36 Na 1 8.992606 0.007394
37 Na 1 9.004887 -0.004887
38 Na 1 9.008252 -0.008252
39 Na 1 9.022344 -0.022344
40 Na 1 8.983101 0.016899
41 Na 1 9.003549 -0.003549
42 Na 1 8.998821 0.001179
43 Na 1 8.998860 0.001140
44 Na 1 9.003408 -0.003408
45 Na 1 8.987682 0.012318
46 Na 1 9.002603 -0.002603
47 Na 1 8.994773 0.005227
48 Na 1 9.009262 -0.009262
49 Na 1 9.029311 -0.029311
50 Na 1 8.993122 0.006878
51 Na 1 9.017770 -0.017770
52 Na 1 9.006968 -0.006968
53 Na 1 9.003666 -0.003666
54 Na 1 9.010804 -0.010804
55 Na 1 8.991213 0.008787
56 Na 1 9.007315 -0.007315
57 Na 1 9.006663 -0.006663
58 Na 1 8.990016 0.009984
59 Na 1 8.993196 0.006804
60 Na 1 9.009408 -0.009408
61 Na 1 8.989147 0.010853
62 Na 1 9.000332 -0.000332
63 Na 1 9.003435 -0.003435
64 Na 1 9.009543 -0.009543
65 Na 1 9.002506 -0.002506
66 Na 1 9.005947 -0.005947
67 Na 1 9.002421 -0.002421
68 Na 1 8.987107 0.012893
69 Na 1 9.001946 -0.001946
70 Na 1 8.978703 0.021297
71 Na 1 8.987479 0.012521
72 Na 1 9.007714 -0.007714
73 Na 1 8.993446 0.006554
74 Na 1 9.001049 -0.001049
75 Na 1 8.995612 0.004388
76 Na 1 8.999994 0.000006
77 Na 1 8.996825 0.003175
78 Na 1 8.997492 0.002508
79 Na 1 9.008799 -0.008799
80 Na 1 9.018249 -0.018249
81 Na 1 8.990688 0.009312
82 Na 1 8.994446 0.005554
83 Na 1 9.003933 -0.003933
84 Na 1 9.007749 -0.007749
85 Na 1 9.001118 -0.001118
86 Na 1 9.011071 -0.011071
87 Na 1 8.978679 0.021321
88 Na 1 9.005112 -0.005112
89 Na 1 8.990882 0.009118
90 Na 1 9.002358 -0.002358
91 Na 1 8.994406 0.005594
92 Na 1 9.004535 -0.004535
93 Na 1 8.985391 0.014609
94 Na 1 9.009759 -0.009759
95 Na 1 8.991512 0.008488
96 Na 1 9.005462 -0.005462
97 Na 1 9.004989 -0.004989
98 Na 1 9.007400 -0.007400
99 Na 1 8.995361 0.004639
100 Na 1 9.000716 -0.000716
101 Na 1 9.008481 -0.008481
102 Na 1 8.996145 0.003855
103 Na 1 8.992941 0.007059
104 Na 1 9.004800 -0.004800
105 Na 1 8.995792 0.004208
106 Na 1 8.998415 0.001585
107 Na 1 9.004102 -0.004102
108 Na 1 9.017141 -0.017141
109 Na 1 9.010503 -0.010503
110 Na 1 9.015338 -0.015338
111 Na 1 9.022626 -0.022626
112 Na 1 8.991553 0.008447
113 Na 1 8.995630 0.004370
114 Na 1 8.996031 0.003969
115 Na 1 8.983961 0.016039
116 Na 1 8.988710 0.011290
117 Na 1 9.005310 -0.005310
118 Na 1 8.994723 0.005277
119 Na 1 8.988191 0.011809
120 Na 1 9.011074 -0.011074
121 Na 1 9.000718 -0.000718
122 Na 1 9.008571 -0.008571
123 Na 1 9.008134 -0.008134
124 Na 1 9.009298 -0.009298
125 Na 1 9.007092 -0.007092
126 Na 1 8.996109 0.003891
127 Na 1 9.001941 -0.001941
128 Na 1 9.001691 -0.001691
# Total charge 1152.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.006 -0.006
2 Na 1 9.000 9.002 -0.002
3 Na 1 9.000 9.004 -0.004
4 Na 1 9.000 9.004 -0.004
5 Na 1 9.000 9.007 -0.007
6 Na 1 9.000 9.003 -0.003
7 Na 1 9.000 9.008 -0.008
8 Na 1 9.000 9.003 -0.003
9 Na 1 9.000 9.006 -0.006
10 Na 1 9.000 9.004 -0.004
11 Na 1 9.000 8.999 0.001
12 Na 1 9.000 9.001 -0.001
13 Na 1 9.000 9.003 -0.003
14 Na 1 9.000 9.007 -0.007
15 Na 1 9.000 9.003 -0.003
16 Na 1 9.000 9.004 -0.004
17 Na 1 9.000 9.008 -0.008
18 Na 1 9.000 9.003 -0.003
19 Na 1 9.000 9.005 -0.005
20 Na 1 9.000 9.004 -0.004
21 Na 1 9.000 9.001 -0.001
22 Na 1 9.000 9.007 -0.007
23 Na 1 9.000 9.010 -0.010
24 Na 1 9.000 9.001 -0.001
25 Na 1 9.000 9.005 -0.005
26 Na 1 9.000 9.002 -0.002
27 Na 1 9.000 9.005 -0.005
28 Na 1 9.000 9.004 -0.004
29 Na 1 9.000 9.005 -0.005
30 Na 1 9.000 9.006 -0.006
31 Na 1 9.000 9.006 -0.006
32 Na 1 9.000 9.004 -0.004
33 Na 1 9.000 9.004 -0.004
34 Na 1 9.000 9.008 -0.008
35 Na 1 9.000 9.006 -0.006
36 Na 1 9.000 9.002 -0.002
37 Na 1 9.000 9.006 -0.006
38 Na 1 9.000 9.004 -0.004
39 Na 1 9.000 9.001 -0.001
40 Na 1 9.000 9.004 -0.004
41 Na 1 9.000 9.003 -0.003
42 Na 1 9.000 9.003 -0.003
43 Na 1 9.000 9.001 -0.001
44 Na 1 9.000 9.002 -0.002
45 Na 1 9.000 9.004 -0.004
46 Na 1 9.000 9.003 -0.003
47 Na 1 9.000 9.002 -0.002
48 Na 1 9.000 9.001 -0.001
49 Na 1 9.000 9.007 -0.007
50 Na 1 9.000 9.003 -0.003
51 Na 1 9.000 9.001 -0.001
52 Na 1 9.000 9.005 -0.005
53 Na 1 9.000 9.004 -0.004
54 Na 1 9.000 9.005 -0.005
55 Na 1 9.000 9.004 -0.004
56 Na 1 9.000 9.002 -0.002
57 Na 1 9.000 8.997 0.003
58 Na 1 9.000 9.004 -0.004
59 Na 1 9.000 9.001 -0.001
60 Na 1 9.000 9.005 -0.005
61 Na 1 9.000 9.003 -0.003
62 Na 1 9.000 9.000 0.000
63 Na 1 9.000 9.001 -0.001
64 Na 1 9.000 9.005 -0.005
65 Na 1 9.000 9.007 -0.007
66 Na 1 9.000 9.003 -0.003
67 Na 1 9.000 9.005 -0.005
68 Na 1 9.000 9.006 -0.006
69 Na 1 9.000 9.006 -0.006
70 Na 1 9.000 9.004 -0.004
71 Na 1 9.000 9.002 -0.002
72 Na 1 9.000 9.003 -0.003
73 Na 1 9.000 9.001 -0.001
74 Na 1 9.000 9.004 -0.004
75 Na 1 9.000 9.002 -0.002
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.007 -0.007
78 Na 1 9.000 9.002 -0.002
79 Na 1 9.000 9.004 -0.004
80 Na 1 9.000 9.000 -0.000
81 Na 1 9.000 9.009 -0.009
82 Na 1 9.000 9.005 -0.005
83 Na 1 9.000 9.008 -0.008
84 Na 1 9.000 9.001 -0.001
85 Na 1 9.000 9.005 -0.005
86 Na 1 9.000 9.005 -0.005
87 Na 1 9.000 9.004 -0.004
88 Na 1 9.000 9.005 -0.005
89 Na 1 9.000 9.006 -0.006
90 Na 1 9.000 9.002 -0.002
91 Na 1 9.000 9.004 -0.004
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.005 -0.005
94 Na 1 9.000 9.004 -0.004
95 Na 1 9.000 9.003 -0.003
96 Na 1 9.000 9.006 -0.006
97 Na 1 9.000 9.001 -0.001
98 Na 1 9.000 9.004 -0.004
99 Na 1 9.000 9.004 -0.004
100 Na 1 9.000 9.002 -0.002
101 Na 1 9.000 9.006 -0.006
102 Na 1 9.000 9.002 -0.002
103 Na 1 9.000 9.003 -0.003
104 Na 1 9.000 9.004 -0.004
105 Na 1 9.000 9.000 -0.000
106 Na 1 9.000 9.008 -0.008
107 Na 1 9.000 9.002 -0.002
108 Na 1 9.000 9.002 -0.002
109 Na 1 9.000 9.006 -0.006
110 Na 1 9.000 9.004 -0.004
111 Na 1 9.000 9.001 -0.001
112 Na 1 9.000 9.002 -0.002
113 Na 1 9.000 9.007 -0.007
114 Na 1 9.000 9.006 -0.006
115 Na 1 9.000 9.000 -0.000
116 Na 1 9.000 9.004 -0.004
117 Na 1 9.000 9.000 0.000
118 Na 1 9.000 9.004 -0.004
119 Na 1 9.000 9.002 -0.002
120 Na 1 9.000 9.002 -0.002
121 Na 1 9.000 9.000 0.000
122 Na 1 9.000 9.002 -0.002
123 Na 1 9.000 9.001 -0.001
124 Na 1 9.000 9.003 -0.003
125 Na 1 9.000 9.002 -0.002
126 Na 1 9.000 9.004 -0.004
127 Na 1 9.000 9.000 -0.000
128 Na 1 9.000 9.005 -0.005
Total Charge -0.462
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401370470 0.0598629530
Core density on regular grids: 1151.9948758701 -0.0051241299
Total charge density on r-space grids: 0.0547388230
Total charge density g-space grids: 0.0547388230
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.575569902312964
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na 0.00299895 -0.00140274 0.00142646
2 1 Na -0.00465793 0.00194459 0.00289018
3 1 Na 0.00312434 0.00558220 -0.00047871
4 1 Na -0.00372268 -0.00651625 0.00292185
5 1 Na -0.00082273 -0.00399927 -0.00114397
6 1 Na 0.00445145 -0.00513334 -0.00540877
7 1 Na 0.00101929 -0.00488709 0.00123419
8 1 Na -0.00415412 0.00148525 -0.00505957
9 1 Na 0.00174936 0.00037876 -0.00106463
10 1 Na 0.00125989 -0.00444549 -0.00499332
11 1 Na 0.00341022 0.00148525 -0.00390954
12 1 Na 0.00315747 0.00149861 -0.00319701
13 1 Na 0.00183635 -0.00291709 0.00279612
14 1 Na -0.00380918 -0.00081813 0.00017134
15 1 Na -0.00028315 -0.00093171 0.00140431
16 1 Na -0.00310566 0.00440820 -0.00314490
17 1 Na -0.00030435 -0.00490496 -0.00080142
18 1 Na 0.00175090 -0.00330054 -0.00384566
19 1 Na -0.00410306 0.00052821 0.00009314
20 1 Na -0.00511600 0.00096203 -0.00363166
21 1 Na -0.00494348 0.00239274 -0.00499325
22 1 Na 0.00008621 0.00103212 0.00195354
23 1 Na 0.00506439 0.00022352 0.00333755
24 1 Na 0.00259647 -0.00074854 -0.00062932
25 1 Na 0.00075930 0.00198632 0.00528583
26 1 Na 0.00481041 -0.00040600 -0.00314805
27 1 Na -0.00430850 -0.00455196 -0.00391623
28 1 Na -0.00303498 0.00031984 0.00050888
29 1 Na -0.00144506 0.00335623 0.00495153
30 1 Na 0.00165778 0.00066016 0.00123509
31 1 Na 0.00005919 -0.00387183 0.00027573
32 1 Na -0.00453349 0.00529643 -0.00099321
33 1 Na -0.00359755 -0.00231343 -0.00194827
34 1 Na -0.00220778 -0.00153370 -0.00378460
35 1 Na -0.00100921 0.00275196 -0.00455411
36 1 Na 0.00172957 0.00134040 -0.00036689
37 1 Na -0.00081827 0.00122753 0.00338601
38 1 Na 0.00249264 -0.00019755 -0.00472947
39 1 Na 0.00080547 0.00062719 0.00164704
40 1 Na -0.00371804 0.00204356 -0.00102327
41 1 Na -0.00085290 -0.00079505 -0.00220689
42 1 Na 0.00362148 0.00049919 0.00400465
43 1 Na 0.00446451 0.00300289 0.00330225
44 1 Na -0.00176897 0.00447582 0.00260615
45 1 Na -0.00110788 -0.00250512 0.00276851
46 1 Na 0.00084309 0.00317299 -0.00058388
47 1 Na 0.00451104 -0.00186756 0.00350217
48 1 Na -0.00400840 0.00432853 0.00069419
49 1 Na -0.00416067 -0.00000739 0.00253938
50 1 Na 0.00404495 0.00377428 -0.00260745
51 1 Na -0.00453301 0.00127542 0.00181962
52 1 Na -0.00213268 0.00010595 -0.00105698
53 1 Na -0.00467119 -0.00514470 0.00000331
54 1 Na 0.00058188 0.00008495 -0.00131341
55 1 Na -0.00304361 0.00064346 -0.00151958
56 1 Na -0.00200833 -0.00101190 -0.00316751
57 1 Na -0.00252635 0.00316771 0.00481269
58 1 Na -0.00037457 0.00343649 -0.00364925
59 1 Na -0.00085810 0.00180894 0.00571310
60 1 Na -0.00238821 0.00218111 0.00165755
61 1 Na 0.00388848 0.00287235 -0.00078507
62 1 Na -0.00347787 0.00021737 -0.00046202
63 1 Na -0.00049903 -0.00095781 0.00182419
64 1 Na -0.00008564 -0.00283735 0.00260321
65 1 Na -0.00167141 0.00057782 0.00344861
66 1 Na 0.00006468 -0.00289234 -0.00295312
67 1 Na -0.00345397 0.00300982 -0.00218188
68 1 Na -0.00272788 0.00259055 0.00280109
69 1 Na -0.00339701 -0.00125980 -0.00067179
70 1 Na -0.00060695 -0.00300983 -0.00222422
71 1 Na 0.00286809 0.00087067 0.00247851
72 1 Na 0.00257759 -0.00193038 0.00335372
73 1 Na -0.00521651 -0.00116155 0.00485093
74 1 Na -0.00567597 0.00381764 -0.00266294
75 1 Na -0.00216937 0.00459656 0.00325104
76 1 Na -0.00364376 -0.00024694 0.00182465
77 1 Na -0.00032923 -0.00507728 -0.00121714
78 1 Na 0.00398616 0.00011681 -0.00517783
79 1 Na -0.00269172 0.00043463 0.00052456
80 1 Na -0.00099745 -0.00301542 0.00361829
81 1 Na 0.00343003 0.00132804 -0.00200729
82 1 Na 0.00157299 -0.00310498 -0.00100415
83 1 Na -0.00230218 -0.00119868 0.00132154
84 1 Na 0.00362815 -0.00219361 0.00191445
85 1 Na 0.00011178 0.00200069 0.00349288
86 1 Na 0.00082667 -0.00382605 -0.00009097
87 1 Na 0.00176524 0.00234237 0.00207538
88 1 Na 0.00182962 -0.00404588 -0.00572078
89 1 Na 0.00149895 -0.00179324 0.00075371
90 1 Na -0.00029776 0.00495617 0.00098095
91 1 Na -0.00424023 0.00108300 0.00172300
92 1 Na -0.00435675 -0.00041200 0.00011741
93 1 Na 0.00231789 0.00108551 0.00250107
94 1 Na 0.00054524 0.00347143 -0.00107507
95 1 Na 0.00085435 -0.00088475 -0.00313311
96 1 Na -0.00205434 -0.00152441 -0.00185070
97 1 Na 0.00336348 -0.00393830 -0.00448764
98 1 Na -0.00231818 0.00275461 -0.00205221
99 1 Na 0.00235296 0.00469713 0.00160009
100 1 Na 0.00109933 -0.00180433 -0.00085379
101 1 Na 0.00161075 -0.00216273 0.00258045
102 1 Na -0.00103156 -0.00342764 0.00150199
103 1 Na -0.00151283 0.00129193 0.00134406
104 1 Na -0.00148967 0.00179644 0.00140147
105 1 Na -0.00280074 -0.00000599 0.00074006
106 1 Na -0.00184604 -0.00424735 0.00428306
107 1 Na 0.00014383 0.00317013 -0.00451262
108 1 Na -0.00296000 -0.00059107 -0.00136543
109 1 Na 0.00336731 0.00075154 0.00300543
110 1 Na -0.00138487 0.00253129 -0.00197384
111 1 Na -0.00057303 0.00248333 0.00301962
112 1 Na 0.00533834 0.00652643 0.00217751
113 1 Na 0.00245634 0.00571057 -0.00001863
114 1 Na -0.00245597 -0.00152159 -0.00015897
115 1 Na -0.00352325 -0.00060513 0.00601800
116 1 Na 0.00243154 0.00298183 -0.00506903
117 1 Na 0.00145892 0.00070679 0.00190245
118 1 Na 0.00385257 0.00185746 -0.00137308
119 1 Na 0.00182476 0.00360765 -0.00143874
120 1 Na 0.00505235 -0.00252077 -0.00245565
121 1 Na -0.00281502 0.00294173 0.00503415
122 1 Na 0.00260683 -0.00140961 -0.00324697
123 1 Na 0.00034585 -0.00118090 0.00037462
124 1 Na -0.00342375 -0.00122391 -0.00386311
125 1 Na -0.00219006 -0.00137084 0.00491682
126 1 Na -0.00133109 0.00288108 -0.00156853
127 1 Na -0.00035032 0.00450449 0.00191309
128 1 Na -0.00332945 0.00003191 -0.00151981
SUM OF ATOMIC FORCES -0.04740331 0.02849279 0.00416749 0.05546423
Centre of mass motion (COM): x = 0.0000079530
y = 0.0000087006
z = 0.0000068961
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 39
TIME [fs] = 19.500000
CONSERVED QUANTITY [hartree] = -0.603735631842E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 304.00 264.87
ENERGY DRIFT PER ATOM [K] = 0.131526307430E+02 0.309431748070E+01
POTENTIAL ENERGY[hartree] = -0.603757556990E+04 -0.603757281848E+04
KINETIC ENERGY [hartree] = 0.206667777974E+00 0.203822753779E+00
TEMPERATURE [K] = 342.575 337.859
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4229
Total number of matrix elements: 342549
Average number of particle pairs: 67
Maximum number of particle pairs: 85
Average number of matrix element: 5353
Maximum number of matrix elements: 6885
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4037
Percentage non-zero blocks: 48.90
Average number of blocks per CPU: 64
Maximum number of blocks per CPU: 77
Average number of matrix elements per CPU: 5120
Maximum number of matrix elements per CPU: 6247
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401248944 0.0598751056
Core density on regular grids: 1151.9948758265 -0.0051241735
Total charge density on r-space grids: 0.0547509321
Total charge density g-space grids: 0.0547509321
1 Broy./Diag. 0.10E+00 4.7 0.01967474 -6037.5707179889 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401246724 0.0598753276
Core density on regular grids: 1151.9948758265 -0.0051241735
Total charge density on r-space grids: 0.0547511541
Total charge density g-space grids: 0.0547511541
2 Broy./Diag. 0.10E+00 6.8 0.00015607 -6037.5439169374 2.68E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401232930 0.0598767070
Core density on regular grids: 1151.9948758265 -0.0051241735
Total charge density on r-space grids: 0.0547525335
Total charge density g-space grids: 0.0547525335
3 Broy./Diag. 0.10E+00 7.7 0.00090666 -6037.5579038382 -1.40E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401229191 0.0598770809
Core density on regular grids: 1151.9948758265 -0.0051241735
Total charge density on r-space grids: 0.0547529074
Total charge density g-space grids: 0.0547529074
4 Broy./Diag. 0.10E+00 8.1 0.00020610 -6037.5669827074 -9.08E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401224974 0.0598775026
Core density on regular grids: 1151.9948758265 -0.0051241735
Total charge density on r-space grids: 0.0547533291
Total charge density g-space grids: 0.0547533291
5 Broy./Diag. 0.10E+00 8.7 0.00026886 -6037.5730486086 -6.07E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401225634 0.0598774366
Core density on regular grids: 1151.9948758265 -0.0051241735
Total charge density on r-space grids: 0.0547532631
Total charge density g-space grids: 0.0547532631
6 Broy./Diag. 0.10E+00 9.5 0.00008468 -6037.5748457351 -1.80E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401228331 0.0598771669
Core density on regular grids: 1151.9948758265 -0.0051241735
Total charge density on r-space grids: 0.0547529934
Total charge density g-space grids: 0.0547529934
7 Broy./Diag. 0.10E+00 10.4 0.00028275 -6037.5733289424 1.52E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401228271 0.0598771729
Core density on regular grids: 1151.9948758265 -0.0051241735
Total charge density on r-space grids: 0.0547529994
Total charge density g-space grids: 0.0547529994
8 Broy./Diag. 0.10E+00 11.5 0.00001958 -6037.5739682862 -6.39E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401227816 0.0598772184
Core density on regular grids: 1151.9948758265 -0.0051241735
Total charge density on r-space grids: 0.0547530449
Total charge density g-space grids: 0.0547530449
9 Broy./Diag. 0.10E+00 12.8 0.00007903 -6037.5746711371 -7.03E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401227766 0.0598772234
Core density on regular grids: 1151.9948758265 -0.0051241735
Total charge density on r-space grids: 0.0547530499
Total charge density g-space grids: 0.0547530499
10 Broy./Diag. 0.10E+00 14.2 0.00000894 -6037.5750589644 -3.88E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401227669 0.0598772331
Core density on regular grids: 1151.9948758265 -0.0051241735
Total charge density on r-space grids: 0.0547530596
Total charge density g-space grids: 0.0547530596
11 Broy./Diag. 0.10E+00 14.2 0.00002038 -6037.5751216284 -6.27E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401227688 0.0598772312
Core density on regular grids: 1151.9948758265 -0.0051241735
Total charge density on r-space grids: 0.0547530577
Total charge density g-space grids: 0.0547530577
12 Broy./Diag. 0.10E+00 14.2 0.00001398 -6037.5750741963 4.74E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401227706 0.0598772294
Core density on regular grids: 1151.9948758265 -0.0051241735
Total charge density on r-space grids: 0.0547530559
Total charge density g-space grids: 0.0547530559
13 Broy./Diag. 0.10E+00 14.2 0.00000887 -6037.5749973414 7.69E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401227735 0.0598772265
Core density on regular grids: 1151.9948758265 -0.0051241735
Total charge density on r-space grids: 0.0547530530
Total charge density g-space grids: 0.0547530530
14 Broy./Diag. 0.10E+00 14.2 0.00000456 -6037.5749465649 5.08E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401227762 0.0598772238
Core density on regular grids: 1151.9948758265 -0.0051241735
Total charge density on r-space grids: 0.0547530503
Total charge density g-space grids: 0.0547530503
15 Broy./Diag. 0.10E+00 14.2 0.00000501 -6037.5749028224 4.37E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401227754 0.0598772246
Core density on regular grids: 1151.9948758265 -0.0051241735
Total charge density on r-space grids: 0.0547530511
Total charge density g-space grids: 0.0547530511
16 Broy./Diag. 0.10E+00 14.3 0.00000086 -6037.5748854754 1.73E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401227724 0.0598772276
Core density on regular grids: 1151.9948758265 -0.0051241735
Total charge density on r-space grids: 0.0547530541
Total charge density g-space grids: 0.0547530541
17 Broy./Diag. 0.10E+00 14.2 0.00000268 -6037.5749092075 -2.37E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401227725 0.0598772275
Core density on regular grids: 1151.9948758265 -0.0051241735
Total charge density on r-space grids: 0.0547530541
Total charge density g-space grids: 0.0547530541
18 Broy./Diag. 0.10E+00 14.2 0.00000020 -6037.5749090223 1.85E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401227729 0.0598772271
Core density on regular grids: 1151.9948758265 -0.0051241735
Total charge density on r-space grids: 0.0547530536
Total charge density g-space grids: 0.0547530536
19 Broy./Diag. 0.10E+00 14.2 0.00000075 -6037.5749010009 8.02E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401227731 0.0598772269
Core density on regular grids: 1151.9948758265 -0.0051241735
Total charge density on r-space grids: 0.0547530535
Total charge density g-space grids: 0.0547530535
20 Broy./Diag. 0.10E+00 14.2 0.00000032 -6037.5748952365 5.76E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401227732 0.0598772268
Core density on regular grids: 1151.9948758265 -0.0051241735
Total charge density on r-space grids: 0.0547530533
Total charge density g-space grids: 0.0547530533
21 Broy./Diag. 0.10E+00 14.2 0.00000032 -6037.5748927789 2.46E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401227731 0.0598772269
Core density on regular grids: 1151.9948758265 -0.0051241735
Total charge density on r-space grids: 0.0547530534
Total charge density g-space grids: 0.0547530534
22 Broy./Diag. 0.10E+00 14.2 0.00000016 -6037.5748938931 -1.11E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401227730 0.0598772270
Core density on regular grids: 1151.9948758265 -0.0051241735
Total charge density on r-space grids: 0.0547530535
Total charge density g-space grids: 0.0547530535
23 Broy./Diag. 0.10E+00 14.2 0.00000013 -6037.5748963281 -2.43E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401227730 0.0598772270
Core density on regular grids: 1151.9948758265 -0.0051241735
Total charge density on r-space grids: 0.0547530535
Total charge density g-space grids: 0.0547530535
24 Broy./Diag. 0.10E+00 14.2 0.00000003 -6037.5748970728 -7.45E-07
*** SCF run converged in 24 steps ***
Electronic density on regular grids: -1151.9401227730 0.0598772270
Core density on regular grids: 1151.9948758265 -0.0051241735
Total charge density on r-space grids: 0.0547530535
Total charge density g-space grids: 0.0547530535
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.79401558744939
Hartree energy: 3418.74191911746220
Exchange-correlation energy: -901.46122651556493
Electronic entropic energy: -0.01886037636164
Fermi energy: 0.04193203784830
Total energy: -6037.57489707283548
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.984096 0.015904
2 Na 1 9.001704 -0.001704
3 Na 1 9.004198 -0.004198
4 Na 1 9.022099 -0.022099
5 Na 1 8.979823 0.020177
6 Na 1 8.998581 0.001419
7 Na 1 8.978959 0.021041
8 Na 1 9.009868 -0.009868
9 Na 1 9.009669 -0.009669
10 Na 1 8.978619 0.021381
11 Na 1 8.990660 0.009340
12 Na 1 8.998708 0.001292
13 Na 1 8.997686 0.002314
14 Na 1 9.007665 -0.007665
15 Na 1 8.986112 0.013888
16 Na 1 8.980026 0.019974
17 Na 1 8.997423 0.002577
18 Na 1 8.998079 0.001921
19 Na 1 9.018003 -0.018003
20 Na 1 9.006079 -0.006079
21 Na 1 8.979289 0.020711
22 Na 1 8.999169 0.000831
23 Na 1 9.000279 -0.000279
24 Na 1 8.969220 0.030780
25 Na 1 8.997048 0.002952
26 Na 1 9.023476 -0.023476
27 Na 1 9.006826 -0.006826
28 Na 1 8.996265 0.003735
29 Na 1 9.007246 -0.007246
30 Na 1 9.000334 -0.000334
31 Na 1 8.989213 0.010787
32 Na 1 9.014837 -0.014837
33 Na 1 8.990855 0.009145
34 Na 1 9.004435 -0.004435
35 Na 1 8.985944 0.014056
36 Na 1 8.995217 0.004783
37 Na 1 9.004626 -0.004626
38 Na 1 9.007982 -0.007982
39 Na 1 9.022710 -0.022710
40 Na 1 8.982953 0.017047
41 Na 1 9.003462 -0.003462
42 Na 1 8.998472 0.001528
43 Na 1 8.998762 0.001238
44 Na 1 9.003578 -0.003578
45 Na 1 8.987609 0.012391
46 Na 1 9.002560 -0.002560
47 Na 1 8.994215 0.005785
48 Na 1 9.009191 -0.009191
49 Na 1 9.029567 -0.029567
50 Na 1 8.992705 0.007295
51 Na 1 9.017972 -0.017972
52 Na 1 9.006752 -0.006752
53 Na 1 9.004097 -0.004097
54 Na 1 9.010925 -0.010925
55 Na 1 8.991472 0.008528
56 Na 1 9.007413 -0.007413
57 Na 1 9.006489 -0.006489
58 Na 1 8.990091 0.009909
59 Na 1 8.993325 0.006675
60 Na 1 9.009920 -0.009920
61 Na 1 8.988922 0.011078
62 Na 1 9.000349 -0.000349
63 Na 1 9.003191 -0.003191
64 Na 1 9.009410 -0.009410
65 Na 1 9.002682 -0.002682
66 Na 1 9.005447 -0.005447
67 Na 1 9.002548 -0.002548
68 Na 1 8.987103 0.012897
69 Na 1 9.001388 -0.001388
70 Na 1 8.978652 0.021348
71 Na 1 8.987919 0.012081
72 Na 1 9.007387 -0.007387
73 Na 1 8.993392 0.006608
74 Na 1 9.000847 -0.000847
75 Na 1 9.000270 -0.000270
76 Na 1 8.995347 0.004653
77 Na 1 8.996612 0.003388
78 Na 1 8.997726 0.002274
79 Na 1 9.008541 -0.008541
80 Na 1 9.018581 -0.018581
81 Na 1 8.990692 0.009308
82 Na 1 8.994278 0.005722
83 Na 1 9.004248 -0.004248
84 Na 1 9.009802 -0.009802
85 Na 1 9.001105 -0.001105
86 Na 1 9.011047 -0.011047
87 Na 1 8.978685 0.021315
88 Na 1 9.004778 -0.004778
89 Na 1 8.990583 0.009417
90 Na 1 9.004114 -0.004114
91 Na 1 8.994406 0.005594
92 Na 1 9.004511 -0.004511
93 Na 1 8.985037 0.014963
94 Na 1 9.009919 -0.009919
95 Na 1 8.991486 0.008514
96 Na 1 9.005232 -0.005232
97 Na 1 9.006285 -0.006285
98 Na 1 9.007315 -0.007315
99 Na 1 8.995970 0.004030
100 Na 1 9.000812 -0.000812
101 Na 1 9.008801 -0.008801
102 Na 1 8.996050 0.003950
103 Na 1 8.992752 0.007248
104 Na 1 9.004371 -0.004371
105 Na 1 8.996245 0.003755
106 Na 1 8.998242 0.001758
107 Na 1 9.004896 -0.004896
108 Na 1 9.017708 -0.017708
109 Na 1 9.010708 -0.010708
110 Na 1 9.015051 -0.015051
111 Na 1 9.023094 -0.023094
112 Na 1 8.991245 0.008755
113 Na 1 8.995850 0.004150
114 Na 1 8.993035 0.006965
115 Na 1 8.985001 0.014999
116 Na 1 8.977353 0.022647
117 Na 1 9.006765 -0.006765
118 Na 1 8.994489 0.005511
119 Na 1 8.987916 0.012084
120 Na 1 9.011569 -0.011569
121 Na 1 9.001697 -0.001697
122 Na 1 8.997142 0.002858
123 Na 1 9.014220 -0.014220
124 Na 1 9.006876 -0.006876
125 Na 1 9.007605 -0.007605
126 Na 1 8.996268 0.003732
127 Na 1 9.002231 -0.002231
128 Na 1 9.001638 -0.001638
# Total charge 1152.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.006 -0.006
2 Na 1 9.000 9.002 -0.002
3 Na 1 9.000 9.004 -0.004
4 Na 1 9.000 9.004 -0.004
5 Na 1 9.000 9.007 -0.007
6 Na 1 9.000 9.003 -0.003
7 Na 1 9.000 9.008 -0.008
8 Na 1 9.000 9.003 -0.003
9 Na 1 9.000 9.006 -0.006
10 Na 1 9.000 9.004 -0.004
11 Na 1 9.000 8.999 0.001
12 Na 1 9.000 9.001 -0.001
13 Na 1 9.000 9.003 -0.003
14 Na 1 9.000 9.007 -0.007
15 Na 1 9.000 9.003 -0.003
16 Na 1 9.000 9.004 -0.004
17 Na 1 9.000 9.008 -0.008
18 Na 1 9.000 9.003 -0.003
19 Na 1 9.000 9.005 -0.005
20 Na 1 9.000 9.004 -0.004
21 Na 1 9.000 9.001 -0.001
22 Na 1 9.000 9.007 -0.007
23 Na 1 9.000 9.010 -0.010
24 Na 1 9.000 9.001 -0.001
25 Na 1 9.000 9.005 -0.005
26 Na 1 9.000 9.002 -0.002
27 Na 1 9.000 9.005 -0.005
28 Na 1 9.000 9.004 -0.004
29 Na 1 9.000 9.005 -0.005
30 Na 1 9.000 9.006 -0.006
31 Na 1 9.000 9.006 -0.006
32 Na 1 9.000 9.004 -0.004
33 Na 1 9.000 9.004 -0.004
34 Na 1 9.000 9.008 -0.008
35 Na 1 9.000 9.006 -0.006
36 Na 1 9.000 9.002 -0.002
37 Na 1 9.000 9.006 -0.006
38 Na 1 9.000 9.004 -0.004
39 Na 1 9.000 9.001 -0.001
40 Na 1 9.000 9.005 -0.005
41 Na 1 9.000 9.003 -0.003
42 Na 1 9.000 9.003 -0.003
43 Na 1 9.000 9.001 -0.001
44 Na 1 9.000 9.002 -0.002
45 Na 1 9.000 9.004 -0.004
46 Na 1 9.000 9.003 -0.003
47 Na 1 9.000 9.002 -0.002
48 Na 1 9.000 9.001 -0.001
49 Na 1 9.000 9.007 -0.007
50 Na 1 9.000 9.003 -0.003
51 Na 1 9.000 9.001 -0.001
52 Na 1 9.000 9.005 -0.005
53 Na 1 9.000 9.004 -0.004
54 Na 1 9.000 9.005 -0.005
55 Na 1 9.000 9.004 -0.004
56 Na 1 9.000 9.002 -0.002
57 Na 1 9.000 8.997 0.003
58 Na 1 9.000 9.005 -0.005
59 Na 1 9.000 9.001 -0.001
60 Na 1 9.000 9.005 -0.005
61 Na 1 9.000 9.003 -0.003
62 Na 1 9.000 8.999 0.001
63 Na 1 9.000 9.001 -0.001
64 Na 1 9.000 9.005 -0.005
65 Na 1 9.000 9.007 -0.007
66 Na 1 9.000 9.003 -0.003
67 Na 1 9.000 9.005 -0.005
68 Na 1 9.000 9.006 -0.006
69 Na 1 9.000 9.006 -0.006
70 Na 1 9.000 9.004 -0.004
71 Na 1 9.000 9.002 -0.002
72 Na 1 9.000 9.002 -0.002
73 Na 1 9.000 9.001 -0.001
74 Na 1 9.000 9.004 -0.004
75 Na 1 9.000 9.001 -0.001
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.007 -0.007
78 Na 1 9.000 9.002 -0.002
79 Na 1 9.000 9.003 -0.003
80 Na 1 9.000 9.000 0.000
81 Na 1 9.000 9.009 -0.009
82 Na 1 9.000 9.005 -0.005
83 Na 1 9.000 9.008 -0.008
84 Na 1 9.000 9.001 -0.001
85 Na 1 9.000 9.005 -0.005
86 Na 1 9.000 9.005 -0.005
87 Na 1 9.000 9.004 -0.004
88 Na 1 9.000 9.005 -0.005
89 Na 1 9.000 9.006 -0.006
90 Na 1 9.000 9.002 -0.002
91 Na 1 9.000 9.004 -0.004
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.005 -0.005
94 Na 1 9.000 9.004 -0.004
95 Na 1 9.000 9.003 -0.003
96 Na 1 9.000 9.007 -0.007
97 Na 1 9.000 9.001 -0.001
98 Na 1 9.000 9.005 -0.005
99 Na 1 9.000 9.004 -0.004
100 Na 1 9.000 9.002 -0.002
101 Na 1 9.000 9.006 -0.006
102 Na 1 9.000 9.002 -0.002
103 Na 1 9.000 9.003 -0.003
104 Na 1 9.000 9.005 -0.005
105 Na 1 9.000 9.000 -0.000
106 Na 1 9.000 9.008 -0.008
107 Na 1 9.000 9.003 -0.003
108 Na 1 9.000 9.003 -0.003
109 Na 1 9.000 9.006 -0.006
110 Na 1 9.000 9.004 -0.004
111 Na 1 9.000 9.000 -0.000
112 Na 1 9.000 9.002 -0.002
113 Na 1 9.000 9.007 -0.007
114 Na 1 9.000 9.006 -0.006
115 Na 1 9.000 9.000 0.000
116 Na 1 9.000 9.003 -0.003
117 Na 1 9.000 9.000 0.000
118 Na 1 9.000 9.004 -0.004
119 Na 1 9.000 9.002 -0.002
120 Na 1 9.000 9.002 -0.002
121 Na 1 9.000 9.000 0.000
122 Na 1 9.000 9.001 -0.001
123 Na 1 9.000 9.001 -0.001
124 Na 1 9.000 9.003 -0.003
125 Na 1 9.000 9.002 -0.002
126 Na 1 9.000 9.004 -0.004
127 Na 1 9.000 9.000 -0.000
128 Na 1 9.000 9.005 -0.005
Total Charge -0.462
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401227730 0.0598772270
Core density on regular grids: 1151.9948758265 -0.0051241735
Total charge density on r-space grids: 0.0547530535
Total charge density g-space grids: 0.0547530535
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.574897066637277
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na 0.00235097 -0.00101500 0.00168455
2 1 Na -0.00500665 0.00213758 0.00320814
3 1 Na 0.00327435 -0.00392876 -0.00006767
4 1 Na -0.00445125 -0.00593606 0.00252996
5 1 Na -0.00149232 -0.00376106 -0.00132412
6 1 Na 0.00400020 -0.00467552 0.00507109
7 1 Na 0.00082001 -0.00459285 0.00084078
8 1 Na -0.00357807 0.00190688 -0.00471355
9 1 Na 0.00106971 -0.00001932 -0.00075361
10 1 Na 0.00149042 -0.00524962 -0.00482211
11 1 Na 0.00357456 0.00083145 -0.00364697
12 1 Na 0.00289759 0.00172911 -0.00366171
13 1 Na 0.00166504 -0.00315447 0.00226105
14 1 Na -0.00353501 -0.00063489 -0.00021205
15 1 Na -0.00010970 -0.00156566 0.00124944
16 1 Na -0.00379871 0.00419743 -0.00331935
17 1 Na -0.00010951 -0.00434616 -0.00122102
18 1 Na 0.00195478 -0.00356299 -0.00406960
19 1 Na 0.00507403 0.00036506 0.00028215
20 1 Na -0.00486051 0.00054962 -0.00379940
21 1 Na 0.00522897 0.00224223 0.00476573
22 1 Na 0.00050429 0.00087905 0.00216146
23 1 Na 0.00453983 0.00002340 0.00351822
24 1 Na 0.00357730 -0.00058754 -0.00084667
25 1 Na 0.00117857 0.00163315 -0.00403210
26 1 Na 0.00426278 -0.00085257 -0.00365194
27 1 Na -0.00456200 -0.00383246 -0.00417045
28 1 Na -0.00319935 0.00016525 0.00036067
29 1 Na -0.00080806 0.00317264 0.00461782
30 1 Na 0.00214242 0.00048379 0.00148067
31 1 Na 0.00025495 -0.00438454 -0.00011299
32 1 Na -0.00416556 0.00492567 -0.00146881
33 1 Na -0.00447690 -0.00286358 -0.00253594
34 1 Na -0.00228594 -0.00105270 -0.00354207
35 1 Na -0.00210608 0.00199094 -0.00442868
36 1 Na 0.00227356 0.00184779 -0.00036867
37 1 Na -0.00020771 0.00086078 0.00359041
38 1 Na 0.00273096 -0.00092387 -0.00499854
39 1 Na 0.00064087 0.00079268 0.00150819
40 1 Na -0.00317726 0.00185382 -0.00120064
41 1 Na -0.00102541 -0.00097449 -0.00168673
42 1 Na 0.00388282 0.00094141 0.00429234
43 1 Na 0.00474220 0.00331385 0.00351318
44 1 Na -0.00201865 -0.00488863 0.00245233
45 1 Na -0.00049062 -0.00191825 0.00257632
46 1 Na 0.00104556 0.00339199 -0.00019701
47 1 Na 0.00434826 -0.00204312 0.00423768
48 1 Na -0.00416772 0.00379107 0.00052058
49 1 Na -0.00364599 0.00017806 0.00268741
50 1 Na 0.00378374 0.00397747 -0.00278191
51 1 Na 0.00473985 0.00109314 0.00164950
52 1 Na -0.00143896 0.00048817 -0.00149622
53 1 Na -0.00480824 0.00428687 -0.00043609
54 1 Na 0.00041598 -0.00008725 -0.00148658
55 1 Na -0.00249006 0.00083424 -0.00090897
56 1 Na -0.00166839 -0.00062940 -0.00299853
57 1 Na -0.00301628 0.00303313 0.00509271
58 1 Na -0.00108690 0.00370835 -0.00418576
59 1 Na -0.00101462 0.00157887 0.00515191
60 1 Na -0.00260991 0.00239893 0.00185439
61 1 Na 0.00409395 0.00260177 -0.00020082
62 1 Na -0.00368934 0.00063358 -0.00064520
63 1 Na -0.00032294 -0.00112666 0.00202345
64 1 Na -0.00051050 -0.00250378 0.00226810
65 1 Na -0.00129064 0.00017343 -0.00550008
66 1 Na -0.00011640 -0.00262246 -0.00343372
67 1 Na -0.00309370 0.00266643 -0.00264658
68 1 Na -0.00309571 0.00224236 0.00221121
69 1 Na -0.00364605 -0.00146582 -0.00087036
70 1 Na -0.00100900 -0.00315980 -0.00140735
71 1 Na 0.00249228 0.00044927 0.00163806
72 1 Na 0.00243505 -0.00156806 0.00355050
73 1 Na 0.00478826 -0.00044468 0.00450323
74 1 Na -0.00523381 0.00314713 -0.00232802
75 1 Na -0.00190770 -0.00538128 0.00326794
76 1 Na -0.00296248 0.00085402 0.00218134
77 1 Na 0.00004305 -0.00456732 -0.00179406
78 1 Na -0.00587754 -0.00007335 -0.00460338
79 1 Na -0.00291909 0.00065338 0.00099060
80 1 Na -0.00120671 -0.00388442 0.00395840
81 1 Na 0.00369325 0.00098663 -0.00272053
82 1 Na 0.00225347 -0.00334974 -0.00060111
83 1 Na -0.00211299 -0.00059687 0.00116620
84 1 Na -0.00595136 -0.00260188 0.00157854
85 1 Na 0.00054940 0.00219876 0.00372082
86 1 Na 0.00104383 -0.00404763 -0.00049938
87 1 Na 0.00158741 0.00175379 0.00188743
88 1 Na 0.00149587 -0.00372826 0.00418051
89 1 Na 0.00092147 -0.00219979 0.00114837
90 1 Na -0.00010802 0.00474692 0.00115181
91 1 Na -0.00395678 0.00088911 0.00216614
92 1 Na -0.00458591 -0.00057508 -0.00004062
93 1 Na 0.00255360 0.00092488 0.00320004
94 1 Na 0.00072634 0.00321708 -0.00065878
95 1 Na 0.00129870 -0.00109861 -0.00368718
96 1 Na -0.00223146 -0.00171862 -0.00167297
97 1 Na 0.00310905 -0.00415324 -0.00388810
98 1 Na -0.00246616 0.00243364 -0.00170271
99 1 Na 0.00218513 0.00439216 0.00140454
100 1 Na 0.00095242 -0.00146647 -0.00101939
101 1 Na 0.00205378 -0.00187115 0.00275877
102 1 Na -0.00044271 -0.00313577 0.00170643
103 1 Na -0.00170401 0.00171690 0.00155177
104 1 Na -0.00168883 0.00200394 0.00127964
105 1 Na -0.00375231 -0.00037477 0.00055806
106 1 Na -0.00114316 -0.00439485 0.00370453
107 1 Na -0.00026992 0.00399525 0.00488596
108 1 Na -0.00237666 -0.00095053 -0.00118559
109 1 Na 0.00318733 0.00058556 0.00269553
110 1 Na -0.00184282 0.00279803 -0.00137451
111 1 Na -0.00099238 0.00299316 0.00329588
112 1 Na 0.00457896 0.00573180 0.00178445
113 1 Na 0.00350337 0.00610007 0.00015119
114 1 Na -0.00261654 -0.00132550 -0.00051651
115 1 Na -0.00262335 -0.00099123 -0.00335054
116 1 Na 0.00207711 0.00235340 -0.00402030
117 1 Na 0.00138289 0.00115700 0.00210330
118 1 Na 0.00358595 0.00152010 -0.00153988
119 1 Na 0.00164992 0.00329831 -0.00077907
120 1 Na 0.00447638 -0.00213268 -0.00260402
121 1 Na -0.00297741 0.00312576 0.00478668
122 1 Na 0.00246951 -0.00060561 -0.00386465
123 1 Na 0.00018937 -0.00083543 0.00054987
124 1 Na -0.00360565 -0.00193900 -0.00362133
125 1 Na -0.00186410 -0.00154898 0.00513986
126 1 Na -0.00178540 0.00313988 -0.00202653
127 1 Na 0.00002303 0.00507638 0.00239401
128 1 Na -0.00354138 0.00024497 -0.00168535
SUM OF ATOMIC FORCES -0.02906857 0.00648864 0.01506673 0.03337800
Centre of mass motion (COM): x = 0.0000078187
y = 0.0000087846
z = 0.0000069462
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 40
TIME [fs] = 20.000000
CONSERVED QUANTITY [hartree] = -0.603735561389E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 303.87 265.84
ENERGY DRIFT PER ATOM [K] = 0.148906973948E+02 0.338922697856E+01
POTENTIAL ENERGY[hartree] = -0.603757489707E+04 -0.603757287044E+04
KINETIC ENERGY [hartree] = 0.207457438523E+00 0.203913620897E+00
TEMPERATURE [K] = 343.883 338.009
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4231
Total number of matrix elements: 342711
Average number of particle pairs: 67
Maximum number of particle pairs: 86
Average number of matrix element: 5355
Maximum number of matrix elements: 6966
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4039
Percentage non-zero blocks: 48.92
Average number of blocks per CPU: 64
Maximum number of blocks per CPU: 78
Average number of matrix elements per CPU: 5122
Maximum number of matrix elements per CPU: 6328
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401089982 0.0598910018
Core density on regular grids: 1151.9948792561 -0.0051207439
Total charge density on r-space grids: 0.0547702578
Total charge density g-space grids: 0.0547702578
1 Broy./Diag. 0.10E+00 4.7 0.01959319 -6037.5686850451 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401089143 0.0598910857
Core density on regular grids: 1151.9948792561 -0.0051207439
Total charge density on r-space grids: 0.0547703418
Total charge density g-space grids: 0.0547703418
2 Broy./Diag. 0.10E+00 6.8 0.00013513 -6037.5819492376 -1.33E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401083335 0.0598916665
Core density on regular grids: 1151.9948792561 -0.0051207439
Total charge density on r-space grids: 0.0547709226
Total charge density g-space grids: 0.0547709226
3 Broy./Diag. 0.10E+00 7.7 0.00091509 -6037.5758203714 6.13E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401082054 0.0598917946
Core density on regular grids: 1151.9948792561 -0.0051207439
Total charge density on r-space grids: 0.0547710507
Total charge density g-space grids: 0.0547710507
4 Broy./Diag. 0.10E+00 8.1 0.00022383 -6037.5726938745 3.13E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401080449 0.0598919551
Core density on regular grids: 1151.9948792561 -0.0051207439
Total charge density on r-space grids: 0.0547712111
Total charge density g-space grids: 0.0547712111
5 Broy./Diag. 0.10E+00 8.7 0.00032173 -6037.5711702277 1.52E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401080626 0.0598919374
Core density on regular grids: 1151.9948792561 -0.0051207439
Total charge density on r-space grids: 0.0547711935
Total charge density g-space grids: 0.0547711935
6 Broy./Diag. 0.10E+00 9.5 0.00011697 -6037.5713095976 -1.39E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401081234 0.0598918766
Core density on regular grids: 1151.9948792561 -0.0051207439
Total charge density on r-space grids: 0.0547711326
Total charge density g-space grids: 0.0547711326
7 Broy./Diag. 0.10E+00 10.4 0.00030188 -6037.5729221447 -1.61E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401081293 0.0598918707
Core density on regular grids: 1151.9948792561 -0.0051207439
Total charge density on r-space grids: 0.0547711267
Total charge density g-space grids: 0.0547711267
8 Broy./Diag. 0.10E+00 11.5 0.00002587 -6037.5736290478 -7.07E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401081488 0.0598918512
Core density on regular grids: 1151.9948792561 -0.0051207439
Total charge density on r-space grids: 0.0547711073
Total charge density g-space grids: 0.0547711073
9 Broy./Diag. 0.10E+00 12.8 0.00009136 -6037.5734848766 1.44E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401081476 0.0598918524
Core density on regular grids: 1151.9948792561 -0.0051207439
Total charge density on r-space grids: 0.0547711085
Total charge density g-space grids: 0.0547711085
10 Broy./Diag. 0.10E+00 14.2 0.00001067 -6037.5735536847 -6.88E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401081434 0.0598918566
Core density on regular grids: 1151.9948792561 -0.0051207439
Total charge density on r-space grids: 0.0547711126
Total charge density g-space grids: 0.0547711126
11 Broy./Diag. 0.10E+00 14.2 0.00002275 -6037.5735271092 2.66E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401081396 0.0598918604
Core density on regular grids: 1151.9948792561 -0.0051207439
Total charge density on r-space grids: 0.0547711165
Total charge density g-space grids: 0.0547711165
12 Broy./Diag. 0.10E+00 14.2 0.00001606 -6037.5735475296 -2.04E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401081373 0.0598918627
Core density on regular grids: 1151.9948792561 -0.0051207439
Total charge density on r-space grids: 0.0547711187
Total charge density g-space grids: 0.0547711187
13 Broy./Diag. 0.10E+00 14.2 0.00001078 -6037.5735574122 -9.88E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401081389 0.0598918611
Core density on regular grids: 1151.9948792561 -0.0051207439
Total charge density on r-space grids: 0.0547711171
Total charge density g-space grids: 0.0547711171
14 Broy./Diag. 0.10E+00 14.2 0.00000484 -6037.5735676462 -1.02E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401081408 0.0598918592
Core density on regular grids: 1151.9948792561 -0.0051207439
Total charge density on r-space grids: 0.0547711152
Total charge density g-space grids: 0.0547711152
15 Broy./Diag. 0.10E+00 14.2 0.00000553 -6037.5735736829 -6.04E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401081407 0.0598918593
Core density on regular grids: 1151.9948792561 -0.0051207439
Total charge density on r-space grids: 0.0547711153
Total charge density g-space grids: 0.0547711153
16 Broy./Diag. 0.10E+00 14.3 0.00000092 -6037.5735645402 9.14E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401081402 0.0598918598
Core density on regular grids: 1151.9948792561 -0.0051207439
Total charge density on r-space grids: 0.0547711159
Total charge density g-space grids: 0.0547711159
17 Broy./Diag. 0.10E+00 14.2 0.00000317 -6037.5735461151 1.84E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401081401 0.0598918599
Core density on regular grids: 1151.9948792561 -0.0051207439
Total charge density on r-space grids: 0.0547711160
Total charge density g-space grids: 0.0547711160
18 Broy./Diag. 0.10E+00 14.2 0.00000031 -6037.5735367897 9.33E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401081399 0.0598918601
Core density on regular grids: 1151.9948792561 -0.0051207439
Total charge density on r-space grids: 0.0547711161
Total charge density g-space grids: 0.0547711161
19 Broy./Diag. 0.10E+00 14.2 0.00000091 -6037.5735375876 -7.98E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401081399 0.0598918601
Core density on regular grids: 1151.9948792561 -0.0051207439
Total charge density on r-space grids: 0.0547711162
Total charge density g-space grids: 0.0547711162
20 Broy./Diag. 0.10E+00 14.2 0.00000045 -6037.5735381771 -5.89E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401081399 0.0598918601
Core density on regular grids: 1151.9948792561 -0.0051207439
Total charge density on r-space grids: 0.0547711162
Total charge density g-space grids: 0.0547711162
21 Broy./Diag. 0.10E+00 14.2 0.00000035 -6037.5735391911 -1.01E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401081400 0.0598918600
Core density on regular grids: 1151.9948792561 -0.0051207439
Total charge density on r-space grids: 0.0547711161
Total charge density g-space grids: 0.0547711161
22 Broy./Diag. 0.10E+00 14.2 0.00000017 -6037.5735390481 1.43E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401081400 0.0598918600
Core density on regular grids: 1151.9948792561 -0.0051207439
Total charge density on r-space grids: 0.0547711160
Total charge density g-space grids: 0.0547711160
23 Broy./Diag. 0.10E+00 14.2 0.00000018 -6037.5735389270 1.21E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401081400 0.0598918600
Core density on regular grids: 1151.9948792561 -0.0051207439
Total charge density on r-space grids: 0.0547711160
Total charge density g-space grids: 0.0547711160
24 Broy./Diag. 0.10E+00 14.2 0.00000003 -6037.5735390021 -7.51E-08
*** SCF run converged in 24 steps ***
Electronic density on regular grids: -1151.9401081400 0.0598918600
Core density on regular grids: 1151.9948792561 -0.0051207439
Total charge density on r-space grids: 0.0547711160
Total charge density g-space grids: 0.0547711160
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.80024410454735
Hartree energy: 3418.73844078474667
Exchange-correlation energy: -901.46269375019062
Electronic entropic energy: -0.01878525515954
Fermi energy: 0.04190876347130
Total energy: -6037.57353900212820
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.984849 0.015151
2 Na 1 8.999601 0.000399
3 Na 1 9.009511 -0.009511
4 Na 1 9.007505 -0.007505
5 Na 1 8.982563 0.017437
6 Na 1 8.996339 0.003661
7 Na 1 8.980646 0.019354
8 Na 1 9.011442 -0.011442
9 Na 1 9.006786 -0.006786
10 Na 1 8.978920 0.021080
11 Na 1 8.993559 0.006441
12 Na 1 8.998194 0.001806
13 Na 1 8.999170 0.000830
14 Na 1 9.009130 -0.009130
15 Na 1 8.973984 0.026016
16 Na 1 8.981131 0.018869
17 Na 1 8.996841 0.003159
18 Na 1 8.998191 0.001809
19 Na 1 9.017702 -0.017702
20 Na 1 9.006522 -0.006522
21 Na 1 8.978717 0.021283
22 Na 1 8.999092 0.000908
23 Na 1 9.002112 -0.002112
24 Na 1 8.968722 0.031278
25 Na 1 8.997786 0.002214
26 Na 1 9.011903 -0.011903
27 Na 1 9.007994 -0.007994
28 Na 1 8.994283 0.005717
29 Na 1 9.007246 -0.007246
30 Na 1 9.000549 -0.000549
31 Na 1 8.988752 0.011248
32 Na 1 9.014465 -0.014465
33 Na 1 8.992167 0.007833
34 Na 1 9.004239 -0.004239
35 Na 1 8.990820 0.009180
36 Na 1 8.997838 0.002162
37 Na 1 9.008567 -0.008567
38 Na 1 9.007530 -0.007530
39 Na 1 9.025575 -0.025575
40 Na 1 8.986980 0.013020
41 Na 1 9.003107 -0.003107
42 Na 1 8.998133 0.001867
43 Na 1 9.000014 -0.000014
44 Na 1 9.003247 -0.003247
45 Na 1 8.989838 0.010162
46 Na 1 9.001741 -0.001741
47 Na 1 8.993392 0.006608
48 Na 1 9.011568 -0.011568
49 Na 1 9.029830 -0.029830
50 Na 1 8.992862 0.007138
51 Na 1 9.018297 -0.018297
52 Na 1 9.006495 -0.006495
53 Na 1 9.004118 -0.004118
54 Na 1 9.013573 -0.013573
55 Na 1 8.991567 0.008433
56 Na 1 9.006623 -0.006623
57 Na 1 9.007190 -0.007190
58 Na 1 8.991955 0.008045
59 Na 1 8.994066 0.005934
60 Na 1 9.011640 -0.011640
61 Na 1 8.989519 0.010481
62 Na 1 8.999296 0.000704
63 Na 1 9.002914 -0.002914
64 Na 1 9.008618 -0.008618
65 Na 1 8.998146 0.001854
66 Na 1 9.007522 -0.007522
67 Na 1 9.002448 -0.002448
68 Na 1 8.993175 0.006825
69 Na 1 9.003365 -0.003365
70 Na 1 8.980724 0.019276
71 Na 1 8.987898 0.012102
72 Na 1 9.008369 -0.008369
73 Na 1 8.993735 0.006265
74 Na 1 9.002416 -0.002416
75 Na 1 9.001742 -0.001742
76 Na 1 8.996893 0.003107
77 Na 1 8.996720 0.003280
78 Na 1 8.995443 0.004557
79 Na 1 9.009468 -0.009468
80 Na 1 9.008376 -0.008376
81 Na 1 8.991490 0.008510
82 Na 1 8.994586 0.005414
83 Na 1 9.004096 -0.004096
84 Na 1 9.010472 -0.010472
85 Na 1 9.001893 -0.001893
86 Na 1 8.999254 0.000746
87 Na 1 8.983967 0.016033
88 Na 1 9.001432 -0.001432
89 Na 1 8.990888 0.009112
90 Na 1 9.004418 -0.004418
91 Na 1 8.993775 0.006225
92 Na 1 9.005683 -0.005683
93 Na 1 8.983200 0.016800
94 Na 1 9.012123 -0.012123
95 Na 1 8.992582 0.007418
96 Na 1 9.005509 -0.005509
97 Na 1 9.008880 -0.008880
98 Na 1 9.008796 -0.008796
99 Na 1 8.992556 0.007444
100 Na 1 9.007635 -0.007635
101 Na 1 8.996620 0.003380
102 Na 1 8.997684 0.002316
103 Na 1 8.992555 0.007445
104 Na 1 9.008747 -0.008747
105 Na 1 8.986037 0.013963
106 Na 1 8.999905 0.000095
107 Na 1 8.993954 0.006046
108 Na 1 9.018051 -0.018051
109 Na 1 9.007247 -0.007247
110 Na 1 9.015802 -0.015802
111 Na 1 9.022482 -0.022482
112 Na 1 8.999083 0.000917
113 Na 1 8.998986 0.001014
114 Na 1 8.992760 0.007240
115 Na 1 8.984849 0.015151
116 Na 1 8.977080 0.022920
117 Na 1 9.007746 -0.007746
118 Na 1 8.995889 0.004111
119 Na 1 8.993234 0.006766
120 Na 1 9.011740 -0.011740
121 Na 1 9.001219 -0.001219
122 Na 1 8.998450 0.001550
123 Na 1 9.014459 -0.014459
124 Na 1 9.007435 -0.007435
125 Na 1 9.009090 -0.009090
126 Na 1 8.996573 0.003427
127 Na 1 9.003715 -0.003715
128 Na 1 9.001410 -0.001410
# Total charge 1152.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.006 -0.006
2 Na 1 9.000 9.002 -0.002
3 Na 1 9.000 9.004 -0.004
4 Na 1 9.000 9.004 -0.004
5 Na 1 9.000 9.007 -0.007
6 Na 1 9.000 9.003 -0.003
7 Na 1 9.000 9.008 -0.008
8 Na 1 9.000 9.003 -0.003
9 Na 1 9.000 9.007 -0.007
10 Na 1 9.000 9.004 -0.004
11 Na 1 9.000 8.998 0.002
12 Na 1 9.000 9.001 -0.001
13 Na 1 9.000 9.003 -0.003
14 Na 1 9.000 9.007 -0.007
15 Na 1 9.000 9.003 -0.003
16 Na 1 9.000 9.003 -0.003
17 Na 1 9.000 9.008 -0.008
18 Na 1 9.000 9.003 -0.003
19 Na 1 9.000 9.004 -0.004
20 Na 1 9.000 9.004 -0.004
21 Na 1 9.000 9.001 -0.001
22 Na 1 9.000 9.007 -0.007
23 Na 1 9.000 9.010 -0.010
24 Na 1 9.000 9.001 -0.001
25 Na 1 9.000 9.005 -0.005
26 Na 1 9.000 9.002 -0.002
27 Na 1 9.000 9.005 -0.005
28 Na 1 9.000 9.004 -0.004
29 Na 1 9.000 9.005 -0.005
30 Na 1 9.000 9.006 -0.006
31 Na 1 9.000 9.006 -0.006
32 Na 1 9.000 9.004 -0.004
33 Na 1 9.000 9.005 -0.005
34 Na 1 9.000 9.008 -0.008
35 Na 1 9.000 9.006 -0.006
36 Na 1 9.000 9.002 -0.002
37 Na 1 9.000 9.006 -0.006
38 Na 1 9.000 9.004 -0.004
39 Na 1 9.000 9.001 -0.001
40 Na 1 9.000 9.004 -0.004
41 Na 1 9.000 9.003 -0.003
42 Na 1 9.000 9.002 -0.002
43 Na 1 9.000 9.001 -0.001
44 Na 1 9.000 9.002 -0.002
45 Na 1 9.000 9.004 -0.004
46 Na 1 9.000 9.003 -0.003
47 Na 1 9.000 9.002 -0.002
48 Na 1 9.000 9.000 -0.000
49 Na 1 9.000 9.007 -0.007
50 Na 1 9.000 9.003 -0.003
51 Na 1 9.000 9.001 -0.001
52 Na 1 9.000 9.005 -0.005
53 Na 1 9.000 9.003 -0.003
54 Na 1 9.000 9.005 -0.005
55 Na 1 9.000 9.004 -0.004
56 Na 1 9.000 9.001 -0.001
57 Na 1 9.000 8.997 0.003
58 Na 1 9.000 9.004 -0.004
59 Na 1 9.000 9.001 -0.001
60 Na 1 9.000 9.004 -0.004
61 Na 1 9.000 9.003 -0.003
62 Na 1 9.000 8.999 0.001
63 Na 1 9.000 9.001 -0.001
64 Na 1 9.000 9.005 -0.005
65 Na 1 9.000 9.007 -0.007
66 Na 1 9.000 9.003 -0.003
67 Na 1 9.000 9.005 -0.005
68 Na 1 9.000 9.006 -0.006
69 Na 1 9.000 9.006 -0.006
70 Na 1 9.000 9.004 -0.004
71 Na 1 9.000 9.002 -0.002
72 Na 1 9.000 9.003 -0.003
73 Na 1 9.000 9.001 -0.001
74 Na 1 9.000 9.004 -0.004
75 Na 1 9.000 9.001 -0.001
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.007 -0.007
78 Na 1 9.000 9.003 -0.003
79 Na 1 9.000 9.003 -0.003
80 Na 1 9.000 8.999 0.001
81 Na 1 9.000 9.009 -0.009
82 Na 1 9.000 9.005 -0.005
83 Na 1 9.000 9.008 -0.008
84 Na 1 9.000 9.001 -0.001
85 Na 1 9.000 9.005 -0.005
86 Na 1 9.000 9.005 -0.005
87 Na 1 9.000 9.004 -0.004
88 Na 1 9.000 9.005 -0.005
89 Na 1 9.000 9.007 -0.007
90 Na 1 9.000 9.002 -0.002
91 Na 1 9.000 9.004 -0.004
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.004 -0.004
94 Na 1 9.000 9.005 -0.005
95 Na 1 9.000 9.003 -0.003
96 Na 1 9.000 9.007 -0.007
97 Na 1 9.000 9.001 -0.001
98 Na 1 9.000 9.004 -0.004
99 Na 1 9.000 9.004 -0.004
100 Na 1 9.000 9.002 -0.002
101 Na 1 9.000 9.006 -0.006
102 Na 1 9.000 9.002 -0.002
103 Na 1 9.000 9.003 -0.003
104 Na 1 9.000 9.005 -0.005
105 Na 1 9.000 9.000 -0.000
106 Na 1 9.000 9.008 -0.008
107 Na 1 9.000 9.002 -0.002
108 Na 1 9.000 9.002 -0.002
109 Na 1 9.000 9.006 -0.006
110 Na 1 9.000 9.004 -0.004
111 Na 1 9.000 9.001 -0.001
112 Na 1 9.000 9.002 -0.002
113 Na 1 9.000 9.007 -0.007
114 Na 1 9.000 9.006 -0.006
115 Na 1 9.000 9.000 0.000
116 Na 1 9.000 9.003 -0.003
117 Na 1 9.000 9.000 0.000
118 Na 1 9.000 9.004 -0.004
119 Na 1 9.000 9.002 -0.002
120 Na 1 9.000 9.002 -0.002
121 Na 1 9.000 9.000 0.000
122 Na 1 9.000 9.001 -0.001
123 Na 1 9.000 9.001 -0.001
124 Na 1 9.000 9.003 -0.003
125 Na 1 9.000 9.002 -0.002
126 Na 1 9.000 9.004 -0.004
127 Na 1 9.000 9.000 -0.000
128 Na 1 9.000 9.005 -0.005
Total Charge -0.462
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401081400 0.0598918600
Core density on regular grids: 1151.9948792561 -0.0051207439
Total charge density on r-space grids: 0.0547711161
Total charge density g-space grids: 0.0547711161
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.573539253176932
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na 0.00180412 -0.00065484 0.00186991
2 1 Na 0.00526489 0.00233365 0.00345962
3 1 Na 0.00349511 -0.00367872 0.00035290
4 1 Na -0.00561864 -0.00452396 0.00252082
5 1 Na -0.00215925 -0.00350788 -0.00150432
6 1 Na 0.00308927 -0.00406713 0.00391331
7 1 Na 0.00062861 -0.00430168 0.00041862
8 1 Na -0.00307328 0.00133438 -0.00430481
9 1 Na 0.00144820 -0.00044097 -0.00043933
10 1 Na 0.00169639 0.00418055 -0.00454917
11 1 Na 0.00371761 0.00018003 -0.00343934
12 1 Na 0.00264073 0.00195316 -0.00415427
13 1 Na 0.00151569 -0.00338696 0.00265886
14 1 Na -0.00331535 -0.00050018 -0.00056917
15 1 Na 0.00054470 -0.00225557 0.00062756
16 1 Na -0.00457290 0.00394501 -0.00354565
17 1 Na 0.00007461 -0.00382355 -0.00161877
18 1 Na 0.00216752 -0.00377807 -0.00429922
19 1 Na 0.00481318 0.00018047 0.00047284
20 1 Na -0.00459215 0.00015058 -0.00397632
21 1 Na 0.00481802 0.00206289 0.00383352
22 1 Na 0.00094302 0.00070808 0.00239835
23 1 Na 0.00402510 -0.00018009 0.00368199
24 1 Na -0.00482418 -0.00040293 -0.00103402
25 1 Na 0.00162720 0.00127642 -0.00373007
26 1 Na 0.00377118 -0.00170271 -0.00458968
27 1 Na -0.00483707 -0.00317872 -0.00444898
28 1 Na -0.00343282 -0.00008296 0.00017050
29 1 Na -0.00014432 0.00301685 0.00430545
30 1 Na 0.00265075 0.00027283 0.00168287
31 1 Na 0.00044153 0.00450101 -0.00052455
32 1 Na -0.00381921 0.00463736 -0.00188164
33 1 Na 0.00482647 -0.00337904 -0.00303989
34 1 Na -0.00239152 -0.00064383 -0.00329677
35 1 Na -0.00276467 0.00160964 -0.00427844
36 1 Na 0.00280229 0.00234439 -0.00057018
37 1 Na 0.00051952 0.00041931 0.00395665
38 1 Na 0.00302824 -0.00162718 -0.00538118
39 1 Na 0.00053427 0.00079577 0.00147008
40 1 Na -0.00271109 0.00187027 -0.00144092
41 1 Na -0.00120938 -0.00114712 -0.00114615
42 1 Na 0.00415674 0.00142005 -0.00554566
43 1 Na 0.00505944 0.00354712 0.00377321
44 1 Na -0.00220245 -0.00464905 0.00226775
45 1 Na 0.00000714 -0.00142139 0.00237539
46 1 Na 0.00123545 0.00361728 0.00019419
47 1 Na 0.00419811 -0.00213275 0.00504315
48 1 Na -0.00432014 0.00324390 0.00036913
49 1 Na -0.00306527 0.00041798 0.00290737
50 1 Na 0.00350002 0.00419702 -0.00295548
51 1 Na 0.00446463 0.00089833 0.00143300
52 1 Na -0.00187013 0.00086933 -0.00190450
53 1 Na -0.00495867 0.00347284 -0.00088097
54 1 Na 0.00027845 -0.00022178 -0.00169974
55 1 Na -0.00194753 0.00103585 -0.00030286
56 1 Na -0.00136248 -0.00021078 -0.00280482
57 1 Na -0.00358958 0.00292478 0.00544102
58 1 Na -0.00177358 0.00396219 0.00498363
59 1 Na -0.00116127 0.00141665 0.00463914
60 1 Na -0.00287546 0.00270357 0.00190349
61 1 Na 0.00424432 0.00230237 -0.00060383
62 1 Na -0.00392460 0.00105170 -0.00074096
63 1 Na -0.00015509 -0.00130907 0.00219689
64 1 Na -0.00095841 -0.00226973 0.00194214
65 1 Na -0.00047827 -0.00038600 -0.00455450
66 1 Na -0.00027048 -0.00226015 0.00561392
67 1 Na -0.00284855 0.00234538 -0.00309100
68 1 Na -0.00350970 0.00197310 0.00156956
69 1 Na -0.00384321 -0.00161659 -0.00104784
70 1 Na -0.00139448 -0.00333664 -0.00164620
71 1 Na 0.00219806 0.00002589 0.00070092
72 1 Na 0.00230713 -0.00117173 0.00379133
73 1 Na 0.00457546 0.00030016 0.00418450
74 1 Na -0.00480098 0.00245300 -0.00202923
75 1 Na -0.00151906 -0.00509845 0.00345234
76 1 Na -0.00268381 0.00151212 0.00239418
77 1 Na 0.00040847 -0.00404569 -0.00242352
78 1 Na -0.00550798 -0.00025204 -0.00396893
79 1 Na -0.00316081 0.00088110 0.00145558
80 1 Na -0.00135565 0.00502365 0.00460657
81 1 Na 0.00403137 0.00061289 -0.00346787
82 1 Na 0.00298880 -0.00361444 -0.00018495
83 1 Na -0.00192654 -0.00002105 0.00098832
84 1 Na -0.00571474 -0.00301750 0.00125000
85 1 Na 0.00098215 0.00239815 0.00399306
86 1 Na 0.00128399 -0.00383105 -0.00135466
87 1 Na 0.00138808 0.00114482 0.00170022
88 1 Na 0.00114839 -0.00339563 0.00386052
89 1 Na 0.00034089 -0.00264841 0.00155621
90 1 Na 0.00011073 0.00449963 0.00138394
91 1 Na -0.00364825 0.00067782 0.00255556
92 1 Na -0.00479043 -0.00076042 -0.00018780
93 1 Na 0.00325829 0.00034837 0.00410343
94 1 Na 0.00093552 0.00296741 -0.00033373
95 1 Na 0.00175735 -0.00130274 0.00537250
96 1 Na -0.00244276 -0.00191507 -0.00146971
97 1 Na 0.00283154 -0.00432718 -0.00334626
98 1 Na -0.00263709 0.00217236 -0.00134686
99 1 Na 0.00198182 0.00413444 0.00120173
100 1 Na 0.00079167 -0.00112058 -0.00116039
101 1 Na 0.00144829 -0.00196890 0.00337844
102 1 Na -0.00087136 -0.00285525 0.00189618
103 1 Na -0.00190796 0.00212211 0.00171372
104 1 Na -0.00190554 0.00225788 0.00112829
105 1 Na 0.00414003 -0.00073631 0.00080910
106 1 Na -0.00051102 -0.00457424 0.00312809
107 1 Na -0.00069259 0.00515857 0.00402860
108 1 Na -0.00179684 -0.00136731 -0.00101231
109 1 Na 0.00300130 0.00040059 0.00236826
110 1 Na -0.00230575 0.00302992 -0.00182510
111 1 Na -0.00037933 0.00355746 0.00361408
112 1 Na 0.00393598 0.00507622 0.00146236
113 1 Na 0.00460540 -0.00376951 0.00034351
114 1 Na -0.00277642 -0.00111682 -0.00091191
115 1 Na -0.00170462 -0.00139316 -0.00247971
116 1 Na 0.00171059 0.00213952 -0.00341031
117 1 Na 0.00118784 0.00156039 0.00231475
118 1 Na 0.00332382 0.00118037 -0.00169799
119 1 Na 0.00146461 0.00303035 -0.00011879
120 1 Na 0.00396443 -0.00175072 -0.00272690
121 1 Na -0.00315111 0.00330556 0.00450269
122 1 Na 0.00233880 -0.00021354 -0.00405009
123 1 Na 0.00005149 -0.00049553 0.00072252
124 1 Na -0.00385886 -0.00262558 -0.00333404
125 1 Na -0.00155491 -0.00174660 0.00543479
126 1 Na -0.00229613 0.00339006 -0.00252822
127 1 Na 0.00044686 -0.00391477 0.00174743
128 1 Na -0.00373887 0.00044904 -0.00184689
SUM OF ATOMIC FORCES -0.01064293 0.01285366 0.02883316 0.03331426
Centre of mass motion (COM): x = 0.0000077632
y = 0.0000088449
z = 0.0000070488
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 41
TIME [fs] = 20.500000
CONSERVED QUANTITY [hartree] = -0.603735409431E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 303.96 266.77
ENERGY DRIFT PER ATOM [K] = 0.186394844731E+02 0.376118447842E+01
POTENTIAL ENERGY[hartree] = -0.603757353925E+04 -0.603757288675E+04
KINETIC ENERGY [hartree] = 0.208715112097E+00 0.204030730439E+00
TEMPERATURE [K] = 345.968 338.203
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4234
Total number of matrix elements: 342954
Average number of particle pairs: 67
Maximum number of particle pairs: 86
Average number of matrix element: 5359
Maximum number of matrix elements: 6966
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4042
Percentage non-zero blocks: 48.96
Average number of blocks per CPU: 64
Maximum number of blocks per CPU: 78
Average number of matrix elements per CPU: 5126
Maximum number of matrix elements per CPU: 6328
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9401002109 0.0598997891
Core density on regular grids: 1151.9948792765 -0.0051207235
Total charge density on r-space grids: 0.0547790656
Total charge density g-space grids: 0.0547790656
1 Broy./Diag. 0.10E+00 4.7 0.02474094 -6037.5660322209 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400999821 0.0599000179
Core density on regular grids: 1151.9948792765 -0.0051207235
Total charge density on r-space grids: 0.0547792944
Total charge density g-space grids: 0.0547792944
2 Broy./Diag. 0.10E+00 6.8 0.00018830 -6037.5787513790 -1.27E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400984603 0.0599015397
Core density on regular grids: 1151.9948792765 -0.0051207235
Total charge density on r-space grids: 0.0547808161
Total charge density g-space grids: 0.0547808161
3 Broy./Diag. 0.10E+00 7.7 0.00121234 -6037.5730828602 5.67E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400981037 0.0599018963
Core density on regular grids: 1151.9948792765 -0.0051207235
Total charge density on r-space grids: 0.0547811728
Total charge density g-space grids: 0.0547811728
4 Broy./Diag. 0.10E+00 8.1 0.00031682 -6037.5703462225 2.74E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400977126 0.0599022874
Core density on regular grids: 1151.9948792765 -0.0051207235
Total charge density on r-space grids: 0.0547815639
Total charge density g-space grids: 0.0547815639
5 Broy./Diag. 0.10E+00 8.7 0.00039268 -6037.5690288170 1.32E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400977526 0.0599022474
Core density on regular grids: 1151.9948792765 -0.0051207235
Total charge density on r-space grids: 0.0547815239
Total charge density g-space grids: 0.0547815239
6 Broy./Diag. 0.10E+00 9.5 0.00015731 -6037.5693238785 -2.95E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400978652 0.0599021348
Core density on regular grids: 1151.9948792765 -0.0051207235
Total charge density on r-space grids: 0.0547814113
Total charge density g-space grids: 0.0547814113
7 Broy./Diag. 0.10E+00 10.4 0.00030310 -6037.5706905781 -1.37E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400978871 0.0599021129
Core density on regular grids: 1151.9948792765 -0.0051207235
Total charge density on r-space grids: 0.0547813894
Total charge density g-space grids: 0.0547813894
8 Broy./Diag. 0.10E+00 11.5 0.00003827 -6037.5715143584 -8.24E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400979407 0.0599020593
Core density on regular grids: 1151.9948792765 -0.0051207235
Total charge density on r-space grids: 0.0547813358
Total charge density g-space grids: 0.0547813358
9 Broy./Diag. 0.10E+00 12.8 0.00010051 -6037.5716883731 -1.74E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400979365 0.0599020635
Core density on regular grids: 1151.9948792765 -0.0051207235
Total charge density on r-space grids: 0.0547813400
Total charge density g-space grids: 0.0547813400
10 Broy./Diag. 0.10E+00 14.2 0.00001578 -6037.5718781145 -1.90E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400979240 0.0599020760
Core density on regular grids: 1151.9948792765 -0.0051207235
Total charge density on r-space grids: 0.0547813524
Total charge density g-space grids: 0.0547813524
11 Broy./Diag. 0.10E+00 14.2 0.00003156 -6037.5718239743 5.41E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400979124 0.0599020876
Core density on regular grids: 1151.9948792765 -0.0051207235
Total charge density on r-space grids: 0.0547813641
Total charge density g-space grids: 0.0547813641
12 Broy./Diag. 0.10E+00 14.2 0.00002249 -6037.5717900986 3.39E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400979064 0.0599020936
Core density on regular grids: 1151.9948792765 -0.0051207235
Total charge density on r-space grids: 0.0547813701
Total charge density g-space grids: 0.0547813701
13 Broy./Diag. 0.10E+00 14.2 0.00001359 -6037.5717540366 3.61E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400979109 0.0599020891
Core density on regular grids: 1151.9948792765 -0.0051207235
Total charge density on r-space grids: 0.0547813656
Total charge density g-space grids: 0.0547813656
14 Broy./Diag. 0.10E+00 14.2 0.00000767 -6037.5717594490 -5.41E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400979159 0.0599020841
Core density on regular grids: 1151.9948792765 -0.0051207235
Total charge density on r-space grids: 0.0547813606
Total charge density g-space grids: 0.0547813606
15 Broy./Diag. 0.10E+00 14.2 0.00000778 -6037.5717702765 -1.08E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400979157 0.0599020843
Core density on regular grids: 1151.9948792765 -0.0051207235
Total charge density on r-space grids: 0.0547813607
Total charge density g-space grids: 0.0547813607
16 Broy./Diag. 0.10E+00 14.2 0.00000120 -6037.5717573526 1.29E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400979148 0.0599020852
Core density on regular grids: 1151.9948792765 -0.0051207235
Total charge density on r-space grids: 0.0547813617
Total charge density g-space grids: 0.0547813617
17 Broy./Diag. 0.10E+00 14.2 0.00000414 -6037.5717372456 2.01E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400979146 0.0599020854
Core density on regular grids: 1151.9948792765 -0.0051207235
Total charge density on r-space grids: 0.0547813619
Total charge density g-space grids: 0.0547813619
18 Broy./Diag. 0.10E+00 14.3 0.00000037 -6037.5717269101 1.03E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400979141 0.0599020859
Core density on regular grids: 1151.9948792765 -0.0051207235
Total charge density on r-space grids: 0.0547813624
Total charge density g-space grids: 0.0547813624
19 Broy./Diag. 0.10E+00 14.2 0.00000139 -6037.5717282765 -1.37E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400979141 0.0599020859
Core density on regular grids: 1151.9948792765 -0.0051207235
Total charge density on r-space grids: 0.0547813624
Total charge density g-space grids: 0.0547813624
20 Broy./Diag. 0.10E+00 14.2 0.00000038 -6037.5717287350 -4.58E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400979142 0.0599020858
Core density on regular grids: 1151.9948792765 -0.0051207235
Total charge density on r-space grids: 0.0547813623
Total charge density g-space grids: 0.0547813623
21 Broy./Diag. 0.10E+00 14.2 0.00000036 -6037.5717298807 -1.15E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400979143 0.0599020857
Core density on regular grids: 1151.9948792765 -0.0051207235
Total charge density on r-space grids: 0.0547813621
Total charge density g-space grids: 0.0547813621
22 Broy./Diag. 0.10E+00 14.2 0.00000034 -6037.5717301603 -2.80E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400979145 0.0599020855
Core density on regular grids: 1151.9948792765 -0.0051207235
Total charge density on r-space grids: 0.0547813620
Total charge density g-space grids: 0.0547813620
23 Broy./Diag. 0.10E+00 14.2 0.00000023 -6037.5717304949 -3.35E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400979144 0.0599020856
Core density on regular grids: 1151.9948792765 -0.0051207235
Total charge density on r-space grids: 0.0547813621
Total charge density g-space grids: 0.0547813621
24 Broy./Diag. 0.10E+00 14.2 0.00000005 -6037.5717305440 -4.90E-08
*** SCF run converged in 24 steps ***
Electronic density on regular grids: -1151.9400979144 0.0599020856
Core density on regular grids: 1151.9948792765 -0.0051207235
Total charge density on r-space grids: 0.0547813621
Total charge density g-space grids: 0.0547813621
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.80815923564342
Hartree energy: 3418.73394435137288
Exchange-correlation energy: -901.46440447264092
Electronic entropic energy: -0.01868477315920
Fermi energy: 0.04187747405595
Total energy: -6037.57173054397481
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.989856 0.010144
2 Na 1 8.984339 0.015661
3 Na 1 9.012550 -0.012550
4 Na 1 8.997668 0.002332
5 Na 1 8.988427 0.011573
6 Na 1 8.993617 0.006383
7 Na 1 8.968850 0.031150
8 Na 1 9.010936 -0.010936
9 Na 1 9.007361 -0.007361
10 Na 1 8.978341 0.021659
11 Na 1 8.995096 0.004904
12 Na 1 8.998685 0.001315
13 Na 1 8.999253 0.000747
14 Na 1 9.009040 -0.009040
15 Na 1 8.975542 0.024458
16 Na 1 8.981083 0.018917
17 Na 1 8.997172 0.002828
18 Na 1 8.997815 0.002185
19 Na 1 9.017607 -0.017607
20 Na 1 9.006500 -0.006500
21 Na 1 8.979437 0.020563
22 Na 1 8.998928 0.001072
23 Na 1 9.002433 -0.002433
24 Na 1 8.967710 0.032290
25 Na 1 8.999450 0.000550
26 Na 1 8.995467 0.004533
27 Na 1 9.009135 -0.009135
28 Na 1 8.992659 0.007341
29 Na 1 9.008230 -0.008230
30 Na 1 8.990868 0.009132
31 Na 1 8.993037 0.006963
32 Na 1 9.006168 -0.006168
33 Na 1 9.000321 -0.000321
34 Na 1 8.994857 0.005143
35 Na 1 8.997241 0.002759
36 Na 1 9.001684 -0.001684
37 Na 1 9.014544 -0.014544
38 Na 1 9.008328 -0.008328
39 Na 1 9.017011 -0.017011
40 Na 1 8.995166 0.004834
41 Na 1 9.003938 -0.003938
42 Na 1 8.997967 0.002033
43 Na 1 9.004097 -0.004097
44 Na 1 9.002309 -0.002309
45 Na 1 8.990497 0.009503
46 Na 1 9.001979 -0.001979
47 Na 1 8.995271 0.004729
48 Na 1 9.011292 -0.011292
49 Na 1 9.030643 -0.030643
50 Na 1 8.992495 0.007505
51 Na 1 9.018299 -0.018299
52 Na 1 9.004614 -0.004614
53 Na 1 9.004869 -0.004869
54 Na 1 9.014152 -0.014152
55 Na 1 8.991402 0.008598
56 Na 1 9.006162 -0.006162
57 Na 1 9.009726 -0.009726
58 Na 1 8.984933 0.015067
59 Na 1 8.999580 0.000420
60 Na 1 9.014553 -0.014553
61 Na 1 8.990223 0.009777
62 Na 1 9.001874 -0.001874
63 Na 1 9.007136 -0.007136
64 Na 1 9.016435 -0.016435
65 Na 1 8.987579 0.012421
66 Na 1 9.009156 -0.009156
67 Na 1 9.003824 -0.003824
68 Na 1 8.992239 0.007761
69 Na 1 9.003178 -0.003178
70 Na 1 8.981517 0.018483
71 Na 1 8.985760 0.014240
72 Na 1 9.010666 -0.010666
73 Na 1 8.997058 0.002942
74 Na 1 9.002458 -0.002458
75 Na 1 9.002925 -0.002925
76 Na 1 8.997850 0.002150
77 Na 1 8.996326 0.003674
78 Na 1 8.995354 0.004646
79 Na 1 9.008892 -0.008892
80 Na 1 9.008443 -0.008443
81 Na 1 8.991511 0.008489
82 Na 1 8.993658 0.006342
83 Na 1 9.004506 -0.004506
84 Na 1 9.009677 -0.009677
85 Na 1 9.001304 -0.001304
86 Na 1 8.999730 0.000270
87 Na 1 8.984302 0.015698
88 Na 1 9.000982 -0.000982
89 Na 1 8.993290 0.006710
90 Na 1 9.006980 -0.006980
91 Na 1 8.995269 0.004731
92 Na 1 9.010817 -0.010817
93 Na 1 8.980821 0.019179
94 Na 1 9.012256 -0.012256
95 Na 1 8.991586 0.008414
96 Na 1 9.006838 -0.006838
97 Na 1 8.998234 0.001766
98 Na 1 9.011959 -0.011959
99 Na 1 8.991814 0.008186
100 Na 1 9.010008 -0.010008
101 Na 1 8.994741 0.005259
102 Na 1 8.999068 0.000932
103 Na 1 8.989426 0.010574
104 Na 1 9.014445 -0.014445
105 Na 1 8.988212 0.011788
106 Na 1 8.999063 0.000937
107 Na 1 8.993563 0.006437
108 Na 1 9.017929 -0.017929
109 Na 1 9.007446 -0.007446
110 Na 1 9.015221 -0.015221
111 Na 1 9.021791 -0.021791
112 Na 1 8.998862 0.001138
113 Na 1 8.999500 0.000500
114 Na 1 8.992837 0.007163
115 Na 1 8.985424 0.014576
116 Na 1 8.976502 0.023498
117 Na 1 9.006547 -0.006547
118 Na 1 8.995929 0.004071
119 Na 1 8.992790 0.007210
120 Na 1 9.011301 -0.011301
121 Na 1 9.003227 -0.003227
122 Na 1 8.999214 0.000786
123 Na 1 9.014091 -0.014091
124 Na 1 9.007120 -0.007120
125 Na 1 9.008210 -0.008210
126 Na 1 8.999654 0.000346
127 Na 1 9.004129 -0.004129
128 Na 1 9.008134 -0.008134
# Total charge 1152.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.006 -0.006
2 Na 1 9.000 9.002 -0.002
3 Na 1 9.000 9.003 -0.003
4 Na 1 9.000 9.004 -0.004
5 Na 1 9.000 9.007 -0.007
6 Na 1 9.000 9.003 -0.003
7 Na 1 9.000 9.008 -0.008
8 Na 1 9.000 9.003 -0.003
9 Na 1 9.000 9.007 -0.007
10 Na 1 9.000 9.004 -0.004
11 Na 1 9.000 8.998 0.002
12 Na 1 9.000 9.001 -0.001
13 Na 1 9.000 9.003 -0.003
14 Na 1 9.000 9.007 -0.007
15 Na 1 9.000 9.002 -0.002
16 Na 1 9.000 9.003 -0.003
17 Na 1 9.000 9.008 -0.008
18 Na 1 9.000 9.003 -0.003
19 Na 1 9.000 9.004 -0.004
20 Na 1 9.000 9.004 -0.004
21 Na 1 9.000 9.001 -0.001
22 Na 1 9.000 9.007 -0.007
23 Na 1 9.000 9.010 -0.010
24 Na 1 9.000 9.001 -0.001
25 Na 1 9.000 9.005 -0.005
26 Na 1 9.000 9.001 -0.001
27 Na 1 9.000 9.005 -0.005
28 Na 1 9.000 9.005 -0.005
29 Na 1 9.000 9.005 -0.005
30 Na 1 9.000 9.006 -0.006
31 Na 1 9.000 9.006 -0.006
32 Na 1 9.000 9.003 -0.003
33 Na 1 9.000 9.006 -0.006
34 Na 1 9.000 9.008 -0.008
35 Na 1 9.000 9.006 -0.006
36 Na 1 9.000 9.002 -0.002
37 Na 1 9.000 9.006 -0.006
38 Na 1 9.000 9.004 -0.004
39 Na 1 9.000 9.001 -0.001
40 Na 1 9.000 9.005 -0.005
41 Na 1 9.000 9.003 -0.003
42 Na 1 9.000 9.003 -0.003
43 Na 1 9.000 9.001 -0.001
44 Na 1 9.000 9.002 -0.002
45 Na 1 9.000 9.004 -0.004
46 Na 1 9.000 9.003 -0.003
47 Na 1 9.000 9.002 -0.002
48 Na 1 9.000 9.000 -0.000
49 Na 1 9.000 9.007 -0.007
50 Na 1 9.000 9.003 -0.003
51 Na 1 9.000 9.001 -0.001
52 Na 1 9.000 9.005 -0.005
53 Na 1 9.000 9.004 -0.004
54 Na 1 9.000 9.005 -0.005
55 Na 1 9.000 9.004 -0.004
56 Na 1 9.000 9.001 -0.001
57 Na 1 9.000 8.997 0.003
58 Na 1 9.000 9.004 -0.004
59 Na 1 9.000 9.001 -0.001
60 Na 1 9.000 9.004 -0.004
61 Na 1 9.000 9.003 -0.003
62 Na 1 9.000 8.999 0.001
63 Na 1 9.000 9.001 -0.001
64 Na 1 9.000 9.005 -0.005
65 Na 1 9.000 9.006 -0.006
66 Na 1 9.000 9.003 -0.003
67 Na 1 9.000 9.005 -0.005
68 Na 1 9.000 9.006 -0.006
69 Na 1 9.000 9.006 -0.006
70 Na 1 9.000 9.004 -0.004
71 Na 1 9.000 9.002 -0.002
72 Na 1 9.000 9.002 -0.002
73 Na 1 9.000 9.001 -0.001
74 Na 1 9.000 9.005 -0.005
75 Na 1 9.000 9.001 -0.001
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.007 -0.007
78 Na 1 9.000 9.003 -0.003
79 Na 1 9.000 9.003 -0.003
80 Na 1 9.000 8.999 0.001
81 Na 1 9.000 9.009 -0.009
82 Na 1 9.000 9.005 -0.005
83 Na 1 9.000 9.009 -0.009
84 Na 1 9.000 9.001 -0.001
85 Na 1 9.000 9.005 -0.005
86 Na 1 9.000 9.006 -0.006
87 Na 1 9.000 9.004 -0.004
88 Na 1 9.000 9.006 -0.006
89 Na 1 9.000 9.007 -0.007
90 Na 1 9.000 9.002 -0.002
91 Na 1 9.000 9.004 -0.004
92 Na 1 9.000 9.002 -0.002
93 Na 1 9.000 9.004 -0.004
94 Na 1 9.000 9.005 -0.005
95 Na 1 9.000 9.003 -0.003
96 Na 1 9.000 9.007 -0.007
97 Na 1 9.000 9.001 -0.001
98 Na 1 9.000 9.004 -0.004
99 Na 1 9.000 9.005 -0.005
100 Na 1 9.000 9.002 -0.002
101 Na 1 9.000 9.005 -0.005
102 Na 1 9.000 9.002 -0.002
103 Na 1 9.000 9.003 -0.003
104 Na 1 9.000 9.005 -0.005
105 Na 1 9.000 9.000 0.000
106 Na 1 9.000 9.008 -0.008
107 Na 1 9.000 9.002 -0.002
108 Na 1 9.000 9.002 -0.002
109 Na 1 9.000 9.006 -0.006
110 Na 1 9.000 9.005 -0.005
111 Na 1 9.000 9.000 -0.000
112 Na 1 9.000 9.002 -0.002
113 Na 1 9.000 9.007 -0.007
114 Na 1 9.000 9.006 -0.006
115 Na 1 9.000 9.000 -0.000
116 Na 1 9.000 9.003 -0.003
117 Na 1 9.000 8.999 0.001
118 Na 1 9.000 9.004 -0.004
119 Na 1 9.000 9.002 -0.002
120 Na 1 9.000 9.002 -0.002
121 Na 1 9.000 9.000 0.000
122 Na 1 9.000 9.001 -0.001
123 Na 1 9.000 9.001 -0.001
124 Na 1 9.000 9.003 -0.003
125 Na 1 9.000 9.002 -0.002
126 Na 1 9.000 9.004 -0.004
127 Na 1 9.000 9.000 0.000
128 Na 1 9.000 9.006 -0.006
Total Charge -0.463
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400979144 0.0599020856
Core density on regular grids: 1151.9948792765 -0.0051207235
Total charge density on r-space grids: 0.0547813621
Total charge density g-space grids: 0.0547813621
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.571730689757715
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na 0.00122219 -0.00023200 0.00199054
2 1 Na 0.00504183 0.00295979 0.00409469
3 1 Na 0.00371227 -0.00344703 0.00074409
4 1 Na 0.00394144 -0.00357853 0.00180085
5 1 Na -0.00282465 -0.00317658 -0.00174058
6 1 Na 0.00272023 -0.00383378 0.00333331
7 1 Na 0.00090484 -0.00408025 -0.00042109
8 1 Na -0.00257292 0.00173490 -0.00401933
9 1 Na 0.00187040 -0.00080849 -0.00009940
10 1 Na 0.00188191 0.00324590 -0.00411764
11 1 Na 0.00396675 -0.00054670 -0.00322321
12 1 Na 0.00239628 0.00213749 -0.00467298
13 1 Na 0.00132165 -0.00364422 0.00313641
14 1 Na -0.00303806 -0.00029112 -0.00096017
15 1 Na 0.00074916 -0.00288393 0.00045880
16 1 Na -0.00528906 0.00375347 -0.00373967
17 1 Na 0.00019708 -0.00332159 -0.00203969
18 1 Na 0.00233854 -0.00401138 -0.00454450
19 1 Na 0.00454232 -0.00000668 0.00066434
20 1 Na -0.00432334 -0.00023351 -0.00415792
21 1 Na 0.00448722 0.00187145 0.00302146
22 1 Na 0.00137216 0.00056483 0.00264598
23 1 Na 0.00350543 -0.00040349 0.00385947
24 1 Na -0.00382458 -0.00017917 -0.00121258
25 1 Na 0.00207263 0.00093532 -0.00344423
26 1 Na 0.00240418 -0.00126900 0.00430339
27 1 Na -0.00506946 -0.00257189 -0.00478445
28 1 Na -0.00368094 -0.00022874 0.00006968
29 1 Na 0.00051112 0.00284987 0.00405083
30 1 Na -0.00645983 -0.00035710 0.00263303
31 1 Na 0.00077684 0.00407934 -0.00090869
32 1 Na -0.00353441 0.00393120 -0.00267476
33 1 Na 0.00399372 -0.00376345 -0.00350663
34 1 Na -0.00216684 0.00021502 -0.00307360
35 1 Na -0.00340597 0.00133479 -0.00405426
36 1 Na 0.00328338 0.00279722 -0.00080565
37 1 Na 0.00111566 0.00005798 0.00420691
38 1 Na 0.00330017 -0.00228803 -0.00568748
39 1 Na -0.00016090 0.00095411 0.00079778
40 1 Na -0.00218073 0.00174041 -0.00157842
41 1 Na -0.00139091 -0.00130465 -0.00059833
42 1 Na 0.00433778 0.00180122 -0.00534298
43 1 Na 0.00528034 0.00372813 0.00397897
44 1 Na -0.00237827 -0.00442813 0.00210055
45 1 Na 0.00059942 -0.00088336 0.00225391
46 1 Na 0.00143336 0.00384172 0.00059400
47 1 Na 0.00402024 -0.00235952 0.00587025
48 1 Na -0.00449946 0.00267865 0.00020037
49 1 Na -0.00255067 0.00060073 0.00305266
50 1 Na 0.00321381 0.00436669 -0.00314659
51 1 Na 0.00419205 0.00070716 0.00122649
52 1 Na -0.00236015 0.00114700 -0.00238612
53 1 Na -0.00515340 0.00267262 -0.00129733
54 1 Na 0.00010106 -0.00035005 -0.00189380
55 1 Na -0.00140920 0.00118959 0.00028290
56 1 Na -0.00104661 0.00017026 -0.00264139
57 1 Na -0.00421415 0.00276573 0.00577751
58 1 Na -0.00307529 0.00418196 0.00371564
59 1 Na -0.00122972 0.00110762 0.00417915
60 1 Na -0.00322673 0.00306855 0.00215873
61 1 Na 0.00441714 0.00206853 -0.00096547
62 1 Na -0.00414306 0.00146789 -0.00089573
63 1 Na -0.00013010 -0.00137355 0.00236473
64 1 Na -0.00134195 -0.00199172 0.00152093
65 1 Na 0.00035159 -0.00078188 -0.00352759
66 1 Na -0.00047131 -0.00194374 0.00498062
67 1 Na -0.00248846 0.00232544 -0.00345538
68 1 Na -0.00395687 0.00183594 0.00091414
69 1 Na -0.00414289 -0.00180341 -0.00117309
70 1 Na -0.00174623 -0.00351962 -0.00084416
71 1 Na 0.00178689 -0.00040309 0.00095690
72 1 Na 0.00219543 -0.00077009 0.00407066
73 1 Na 0.00425335 0.00087160 0.00394746
74 1 Na -0.00448291 0.00186722 -0.00165309
75 1 Na -0.00121540 -0.00491664 0.00353061
76 1 Na -0.00239925 0.00215726 0.00258869
77 1 Na 0.00080665 -0.00354782 -0.00303176
78 1 Na -0.00518030 -0.00045165 -0.00338636
79 1 Na -0.00337987 0.00114365 0.00189786
80 1 Na -0.00157941 0.00419015 0.00471487
81 1 Na 0.00435199 0.00024071 -0.00422551
82 1 Na 0.00374851 -0.00391155 0.00026483
83 1 Na -0.00175842 0.00053387 0.00078888
84 1 Na -0.00552223 -0.00350297 0.00089854
85 1 Na 0.00142152 0.00259017 0.00426171
86 1 Na 0.00156500 -0.00407940 -0.00173716
87 1 Na 0.00121839 0.00056103 0.00153184
88 1 Na 0.00079448 -0.00305773 0.00358412
89 1 Na -0.00026094 -0.00303463 0.00196749
90 1 Na 0.00043727 0.00437020 0.00139739
91 1 Na -0.00324152 0.00021726 0.00301149
92 1 Na -0.00518601 -0.00093564 -0.00054482
93 1 Na 0.00385633 0.00006264 0.00528357
94 1 Na 0.00113638 0.00270799 0.00006910
95 1 Na 0.00219534 -0.00150148 0.00488858
96 1 Na -0.00260224 -0.00209121 -0.00130798
97 1 Na 0.00210043 -0.00451074 -0.00241974
98 1 Na -0.00274421 0.00189581 -0.00097146
99 1 Na 0.00181500 0.00387914 0.00091848
100 1 Na 0.00065822 -0.00078876 -0.00133477
101 1 Na 0.00226928 -0.00152199 0.00396952
102 1 Na -0.00124809 -0.00253946 0.00216785
103 1 Na -0.00206530 0.00155479 0.00198954
104 1 Na -0.00216892 0.00252363 0.00096946
105 1 Na 0.00311450 -0.00110566 0.00063676
106 1 Na 0.00017968 0.00504200 0.00259246
107 1 Na -0.00109562 -0.00427763 0.00347891
108 1 Na -0.00121739 -0.00173747 -0.00085166
109 1 Na 0.00285373 0.00024721 0.00207026
110 1 Na -0.00276734 0.00328417 -0.00225312
111 1 Na -0.00083553 0.00421284 0.00387436
112 1 Na 0.00338289 0.00451051 0.00114426
113 1 Na -0.00458503 -0.00345416 0.00061723
114 1 Na -0.00294810 -0.00092900 -0.00128902
115 1 Na -0.00201164 -0.00174590 -0.00172555
116 1 Na 0.00134930 0.00194323 -0.00284835
117 1 Na 0.00103917 0.00192922 0.00251902
118 1 Na 0.00315627 0.00082818 -0.00183087
119 1 Na 0.00131814 0.00275645 0.00051685
120 1 Na 0.00349419 -0.00138453 -0.00281989
121 1 Na -0.00337156 0.00349802 0.00421136
122 1 Na 0.00218730 0.00016884 -0.00423791
123 1 Na -0.00006225 -0.00015248 0.00082211
124 1 Na -0.00407846 -0.00328882 -0.00305198
125 1 Na -0.00080153 -0.00209776 -0.00386096
126 1 Na -0.00273399 0.00363818 -0.00294247
127 1 Na 0.00080609 -0.00343655 0.00215963
128 1 Na -0.00390868 0.00066203 -0.00202442
SUM OF ATOMIC FORCES -0.02387136 0.00990539 0.02731202 0.03760193
Centre of mass motion (COM): x = 0.0000075838
y = 0.0000087609
z = 0.0000070555
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 42
TIME [fs] = 21.000000
CONSERVED QUANTITY [hartree] = -0.603735211969E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 304.31 267.67
ENERGY DRIFT PER ATOM [K] = 0.235108660408E+02 0.423141499181E+01
POTENTIAL ENERGY[hartree] = -0.603757173069E+04 -0.603757285923E+04
KINETIC ENERGY [hartree] = 0.202877498716E+00 0.204003272541E+00
TEMPERATURE [K] = 336.292 338.158
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4235
Total number of matrix elements: 343035
Average number of particle pairs: 67
Maximum number of particle pairs: 86
Average number of matrix element: 5360
Maximum number of matrix elements: 6966
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4043
Percentage non-zero blocks: 48.97
Average number of blocks per CPU: 64
Maximum number of blocks per CPU: 78
Average number of matrix elements per CPU: 5127
Maximum number of matrix elements per CPU: 6328
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400757560 0.0599242440
Core density on regular grids: 1151.9948790626 -0.0051209374
Total charge density on r-space grids: 0.0548033066
Total charge density g-space grids: 0.0548033066
1 Broy./Diag. 0.10E+00 4.7 0.02037488 -6037.5648605785 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400756327 0.0599243673
Core density on regular grids: 1151.9948790626 -0.0051209374
Total charge density on r-space grids: 0.0548034299
Total charge density g-space grids: 0.0548034299
2 Broy./Diag. 0.10E+00 6.8 0.00021086 -6037.5862562708 -2.14E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400749527 0.0599250473
Core density on regular grids: 1151.9948790626 -0.0051209374
Total charge density on r-space grids: 0.0548041099
Total charge density g-space grids: 0.0548041099
3 Broy./Diag. 0.10E+00 7.7 0.00106832 -6037.5779784875 8.28E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400746973 0.0599253027
Core density on regular grids: 1151.9948790626 -0.0051209374
Total charge density on r-space grids: 0.0548043653
Total charge density g-space grids: 0.0548043653
4 Broy./Diag. 0.10E+00 8.1 0.00028744 -6037.5724378020 5.54E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400744192 0.0599255808
Core density on regular grids: 1151.9948790626 -0.0051209374
Total charge density on r-space grids: 0.0548046434
Total charge density g-space grids: 0.0548046434
5 Broy./Diag. 0.10E+00 8.7 0.00034436 -6037.5687000595 3.74E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400744287 0.0599255713
Core density on regular grids: 1151.9948790626 -0.0051209374
Total charge density on r-space grids: 0.0548046339
Total charge density g-space grids: 0.0548046339
6 Broy./Diag. 0.10E+00 9.5 0.00007080 -6037.5681428750 5.57E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400744968 0.0599255032
Core density on regular grids: 1151.9948790626 -0.0051209374
Total charge density on r-space grids: 0.0548045658
Total charge density g-space grids: 0.0548045658
7 Broy./Diag. 0.10E+00 10.4 0.00026240 -6037.5699955901 -1.85E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400745073 0.0599254927
Core density on regular grids: 1151.9948790626 -0.0051209374
Total charge density on r-space grids: 0.0548045553
Total charge density g-space grids: 0.0548045553
8 Broy./Diag. 0.10E+00 11.5 0.00003239 -6037.5708562642 -8.61E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400745375 0.0599254625
Core density on regular grids: 1151.9948790626 -0.0051209374
Total charge density on r-space grids: 0.0548045251
Total charge density g-space grids: 0.0548045251
9 Broy./Diag. 0.10E+00 12.7 0.00010924 -6037.5709232997 -6.70E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400745380 0.0599254620
Core density on regular grids: 1151.9948790626 -0.0051209374
Total charge density on r-space grids: 0.0548045246
Total charge density g-space grids: 0.0548045246
10 Broy./Diag. 0.10E+00 14.2 0.00001611 -6037.5710291510 -1.06E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400745371 0.0599254629
Core density on regular grids: 1151.9948790626 -0.0051209374
Total charge density on r-space grids: 0.0548045255
Total charge density g-space grids: 0.0548045255
11 Broy./Diag. 0.10E+00 14.2 0.00002194 -6037.5709709998 5.82E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400745319 0.0599254681
Core density on regular grids: 1151.9948790626 -0.0051209374
Total charge density on r-space grids: 0.0548045307
Total charge density g-space grids: 0.0548045307
12 Broy./Diag. 0.10E+00 14.2 0.00001350 -6037.5709514838 1.95E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400745279 0.0599254721
Core density on regular grids: 1151.9948790626 -0.0051209374
Total charge density on r-space grids: 0.0548045347
Total charge density g-space grids: 0.0548045347
13 Broy./Diag. 0.10E+00 14.2 0.00001115 -6037.5709235568 2.79E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400745286 0.0599254714
Core density on regular grids: 1151.9948790626 -0.0051209374
Total charge density on r-space grids: 0.0548045340
Total charge density g-space grids: 0.0548045340
14 Broy./Diag. 0.10E+00 14.2 0.00000401 -6037.5709241040 -5.47E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400745305 0.0599254695
Core density on regular grids: 1151.9948790626 -0.0051209374
Total charge density on r-space grids: 0.0548045321
Total charge density g-space grids: 0.0548045321
15 Broy./Diag. 0.10E+00 14.2 0.00000847 -6037.5709450469 -2.09E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400745305 0.0599254695
Core density on regular grids: 1151.9948790626 -0.0051209374
Total charge density on r-space grids: 0.0548045321
Total charge density g-space grids: 0.0548045321
16 Broy./Diag. 0.10E+00 14.3 0.00000078 -6037.5709279887 1.71E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400745303 0.0599254697
Core density on regular grids: 1151.9948790626 -0.0051209374
Total charge density on r-space grids: 0.0548045322
Total charge density g-space grids: 0.0548045322
17 Broy./Diag. 0.10E+00 14.2 0.00000437 -6037.5709022369 2.58E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400745303 0.0599254697
Core density on regular grids: 1151.9948790626 -0.0051209374
Total charge density on r-space grids: 0.0548045323
Total charge density g-space grids: 0.0548045323
18 Broy./Diag. 0.10E+00 14.2 0.00000032 -6037.5708874868 1.48E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400745299 0.0599254701
Core density on regular grids: 1151.9948790626 -0.0051209374
Total charge density on r-space grids: 0.0548045327
Total charge density g-space grids: 0.0548045327
19 Broy./Diag. 0.10E+00 14.2 0.00000126 -6037.5708884038 -9.17E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400745299 0.0599254701
Core density on regular grids: 1151.9948790626 -0.0051209374
Total charge density on r-space grids: 0.0548045327
Total charge density g-space grids: 0.0548045327
20 Broy./Diag. 0.10E+00 14.2 0.00000044 -6037.5708882771 1.27E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400745299 0.0599254701
Core density on regular grids: 1151.9948790626 -0.0051209374
Total charge density on r-space grids: 0.0548045327
Total charge density g-space grids: 0.0548045327
21 Broy./Diag. 0.10E+00 14.2 0.00000046 -6037.5708896012 -1.32E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400745299 0.0599254701
Core density on regular grids: 1151.9948790626 -0.0051209374
Total charge density on r-space grids: 0.0548045326
Total charge density g-space grids: 0.0548045326
22 Broy./Diag. 0.10E+00 14.2 0.00000023 -6037.5708900031 -4.02E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400745300 0.0599254700
Core density on regular grids: 1151.9948790626 -0.0051209374
Total charge density on r-space grids: 0.0548045326
Total charge density g-space grids: 0.0548045326
23 Broy./Diag. 0.10E+00 14.2 0.00000020 -6037.5708904309 -4.28E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400745300 0.0599254700
Core density on regular grids: 1151.9948790626 -0.0051209374
Total charge density on r-space grids: 0.0548045326
Total charge density g-space grids: 0.0548045326
24 Broy./Diag. 0.10E+00 14.2 0.00000004 -6037.5708905169 -8.60E-08
*** SCF run converged in 24 steps ***
Electronic density on regular grids: -1151.9400745300 0.0599254700
Core density on regular grids: 1151.9948790626 -0.0051209374
Total charge density on r-space grids: 0.0548045326
Total charge density g-space grids: 0.0548045326
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.81395119739591
Hartree energy: 3418.73037223683014
Exchange-correlation energy: -901.46585742898242
Electronic entropic energy: -0.01861163612611
Fermi energy: 0.04184541521256
Total energy: -6037.57089051685580
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.990708 0.009292
2 Na 1 8.983882 0.016118
3 Na 1 9.013321 -0.013321
4 Na 1 8.997698 0.002302
5 Na 1 8.989148 0.010852
6 Na 1 8.991480 0.008520
7 Na 1 8.974751 0.025249
8 Na 1 8.997795 0.002205
9 Na 1 9.008559 -0.008559
10 Na 1 8.982003 0.017997
11 Na 1 8.994959 0.005041
12 Na 1 8.999443 0.000557
13 Na 1 9.000069 -0.000069
14 Na 1 9.011315 -0.011315
15 Na 1 8.982589 0.017411
16 Na 1 8.975796 0.024204
17 Na 1 8.994728 0.005272
18 Na 1 8.999433 0.000567
19 Na 1 9.017817 -0.017817
20 Na 1 9.007680 -0.007680
21 Na 1 8.979330 0.020670
22 Na 1 8.998934 0.001066
23 Na 1 8.992180 0.007820
24 Na 1 8.973016 0.026984
25 Na 1 8.999193 0.000807
26 Na 1 8.989736 0.010264
27 Na 1 9.009470 -0.009470
28 Na 1 8.992136 0.007864
29 Na 1 9.008225 -0.008225
30 Na 1 8.991088 0.008912
31 Na 1 8.994844 0.005156
32 Na 1 9.008835 -0.008835
33 Na 1 9.001743 -0.001743
34 Na 1 9.000818 -0.000818
35 Na 1 9.003646 -0.003646
36 Na 1 9.002933 -0.002933
37 Na 1 9.015325 -0.015325
38 Na 1 9.010527 -0.010527
39 Na 1 9.018612 -0.018612
40 Na 1 8.982340 0.017660
41 Na 1 9.014016 -0.014016
42 Na 1 9.005244 -0.005244
43 Na 1 9.006705 -0.006705
44 Na 1 8.992453 0.007547
45 Na 1 8.991124 0.008876
46 Na 1 8.999104 0.000896
47 Na 1 9.000907 -0.000907
48 Na 1 9.011211 -0.011211
49 Na 1 9.017737 -0.017737
50 Na 1 9.000202 -0.000202
51 Na 1 9.008507 -0.008507
52 Na 1 9.004098 -0.004098
53 Na 1 9.006144 -0.006144
54 Na 1 9.014167 -0.014167
55 Na 1 8.989231 0.010769
56 Na 1 9.008228 -0.008228
57 Na 1 9.011693 -0.011693
58 Na 1 8.987399 0.012601
59 Na 1 9.003209 -0.003209
60 Na 1 9.002101 -0.002101
61 Na 1 8.990428 0.009572
62 Na 1 9.003473 -0.003473
63 Na 1 9.006259 -0.006259
64 Na 1 9.015473 -0.015473
65 Na 1 8.988207 0.011793
66 Na 1 9.009370 -0.009370
67 Na 1 9.004703 -0.004703
68 Na 1 8.992451 0.007549
69 Na 1 9.003521 -0.003521
70 Na 1 8.983901 0.016099
71 Na 1 8.987336 0.012664
72 Na 1 9.010595 -0.010595
73 Na 1 8.999082 0.000918
74 Na 1 9.003860 -0.003860
75 Na 1 8.997879 0.002121
76 Na 1 8.996471 0.003529
77 Na 1 9.001363 -0.001363
78 Na 1 8.983187 0.016813
79 Na 1 9.010817 -0.010817
80 Na 1 9.009692 -0.009692
81 Na 1 8.979837 0.020163
82 Na 1 8.995702 0.004298
83 Na 1 9.003009 -0.003009
84 Na 1 8.997913 0.002087
85 Na 1 9.008394 -0.008394
86 Na 1 9.003442 -0.003442
87 Na 1 8.984417 0.015583
88 Na 1 9.001482 -0.001482
89 Na 1 8.995133 0.004867
90 Na 1 9.006861 -0.006861
91 Na 1 8.999759 0.000241
92 Na 1 9.007884 -0.007884
93 Na 1 8.988787 0.011213
94 Na 1 9.012185 -0.012185
95 Na 1 8.991346 0.008654
96 Na 1 9.006722 -0.006722
97 Na 1 8.998839 0.001161
98 Na 1 9.011861 -0.011861
99 Na 1 8.991396 0.008604
100 Na 1 9.010379 -0.010379
101 Na 1 8.995459 0.004541
102 Na 1 8.986441 0.013559
103 Na 1 8.989973 0.010027
104 Na 1 9.011856 -0.011856
105 Na 1 8.988414 0.011586
106 Na 1 8.998516 0.001484
107 Na 1 8.993523 0.006477
108 Na 1 9.018294 -0.018294
109 Na 1 9.009227 -0.009227
110 Na 1 9.018899 -0.018899
111 Na 1 9.023806 -0.023806
112 Na 1 9.000021 -0.000021
113 Na 1 8.999679 0.000321
114 Na 1 8.992592 0.007408
115 Na 1 8.987337 0.012663
116 Na 1 8.976516 0.023484
117 Na 1 9.008032 -0.008032
118 Na 1 8.997257 0.002743
119 Na 1 8.993781 0.006219
120 Na 1 9.012314 -0.012314
121 Na 1 9.002856 -0.002856
122 Na 1 8.998842 0.001158
123 Na 1 9.014618 -0.014618
124 Na 1 9.007829 -0.007829
125 Na 1 9.008391 -0.008391
126 Na 1 9.000940 -0.000940
127 Na 1 9.003773 -0.003773
128 Na 1 9.007815 -0.007815
# Total charge 1152.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.006 -0.006
2 Na 1 9.000 9.002 -0.002
3 Na 1 9.000 9.004 -0.004
4 Na 1 9.000 9.003 -0.003
5 Na 1 9.000 9.008 -0.008
6 Na 1 9.000 9.003 -0.003
7 Na 1 9.000 9.008 -0.008
8 Na 1 9.000 9.003 -0.003
9 Na 1 9.000 9.006 -0.006
10 Na 1 9.000 9.004 -0.004
11 Na 1 9.000 8.998 0.002
12 Na 1 9.000 9.001 -0.001
13 Na 1 9.000 9.003 -0.003
14 Na 1 9.000 9.007 -0.007
15 Na 1 9.000 9.002 -0.002
16 Na 1 9.000 9.003 -0.003
17 Na 1 9.000 9.008 -0.008
18 Na 1 9.000 9.003 -0.003
19 Na 1 9.000 9.004 -0.004
20 Na 1 9.000 9.004 -0.004
21 Na 1 9.000 9.001 -0.001
22 Na 1 9.000 9.007 -0.007
23 Na 1 9.000 9.010 -0.010
24 Na 1 9.000 9.001 -0.001
25 Na 1 9.000 9.005 -0.005
26 Na 1 9.000 9.001 -0.001
27 Na 1 9.000 9.005 -0.005
28 Na 1 9.000 9.005 -0.005
29 Na 1 9.000 9.005 -0.005
30 Na 1 9.000 9.006 -0.006
31 Na 1 9.000 9.006 -0.006
32 Na 1 9.000 9.003 -0.003
33 Na 1 9.000 9.006 -0.006
34 Na 1 9.000 9.008 -0.008
35 Na 1 9.000 9.006 -0.006
36 Na 1 9.000 9.002 -0.002
37 Na 1 9.000 9.006 -0.006
38 Na 1 9.000 9.004 -0.004
39 Na 1 9.000 9.001 -0.001
40 Na 1 9.000 9.005 -0.005
41 Na 1 9.000 9.003 -0.003
42 Na 1 9.000 9.003 -0.003
43 Na 1 9.000 9.001 -0.001
44 Na 1 9.000 9.002 -0.002
45 Na 1 9.000 9.004 -0.004
46 Na 1 9.000 9.003 -0.003
47 Na 1 9.000 9.003 -0.003
48 Na 1 9.000 9.000 -0.000
49 Na 1 9.000 9.007 -0.007
50 Na 1 9.000 9.003 -0.003
51 Na 1 9.000 9.001 -0.001
52 Na 1 9.000 9.005 -0.005
53 Na 1 9.000 9.004 -0.004
54 Na 1 9.000 9.005 -0.005
55 Na 1 9.000 9.004 -0.004
56 Na 1 9.000 9.001 -0.001
57 Na 1 9.000 8.997 0.003
58 Na 1 9.000 9.005 -0.005
59 Na 1 9.000 9.000 -0.000
60 Na 1 9.000 9.004 -0.004
61 Na 1 9.000 9.003 -0.003
62 Na 1 9.000 8.999 0.001
63 Na 1 9.000 9.001 -0.001
64 Na 1 9.000 9.005 -0.005
65 Na 1 9.000 9.007 -0.007
66 Na 1 9.000 9.003 -0.003
67 Na 1 9.000 9.006 -0.006
68 Na 1 9.000 9.006 -0.006
69 Na 1 9.000 9.005 -0.005
70 Na 1 9.000 9.004 -0.004
71 Na 1 9.000 9.003 -0.003
72 Na 1 9.000 9.002 -0.002
73 Na 1 9.000 9.000 -0.000
74 Na 1 9.000 9.005 -0.005
75 Na 1 9.000 9.000 -0.000
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.007 -0.007
78 Na 1 9.000 9.002 -0.002
79 Na 1 9.000 9.003 -0.003
80 Na 1 9.000 9.000 0.000
81 Na 1 9.000 9.009 -0.009
82 Na 1 9.000 9.005 -0.005
83 Na 1 9.000 9.009 -0.009
84 Na 1 9.000 9.001 -0.001
85 Na 1 9.000 9.005 -0.005
86 Na 1 9.000 9.006 -0.006
87 Na 1 9.000 9.004 -0.004
88 Na 1 9.000 9.006 -0.006
89 Na 1 9.000 9.007 -0.007
90 Na 1 9.000 9.001 -0.001
91 Na 1 9.000 9.004 -0.004
92 Na 1 9.000 9.002 -0.002
93 Na 1 9.000 9.005 -0.005
94 Na 1 9.000 9.005 -0.005
95 Na 1 9.000 9.003 -0.003
96 Na 1 9.000 9.007 -0.007
97 Na 1 9.000 9.001 -0.001
98 Na 1 9.000 9.004 -0.004
99 Na 1 9.000 9.005 -0.005
100 Na 1 9.000 9.002 -0.002
101 Na 1 9.000 9.006 -0.006
102 Na 1 9.000 9.001 -0.001
103 Na 1 9.000 9.004 -0.004
104 Na 1 9.000 9.005 -0.005
105 Na 1 9.000 9.000 0.000
106 Na 1 9.000 9.007 -0.007
107 Na 1 9.000 9.002 -0.002
108 Na 1 9.000 9.002 -0.002
109 Na 1 9.000 9.007 -0.007
110 Na 1 9.000 9.005 -0.005
111 Na 1 9.000 9.000 -0.000
112 Na 1 9.000 9.002 -0.002
113 Na 1 9.000 9.007 -0.007
114 Na 1 9.000 9.006 -0.006
115 Na 1 9.000 9.000 0.000
116 Na 1 9.000 9.004 -0.004
117 Na 1 9.000 8.999 0.001
118 Na 1 9.000 9.004 -0.004
119 Na 1 9.000 9.002 -0.002
120 Na 1 9.000 9.002 -0.002
121 Na 1 9.000 8.999 0.001
122 Na 1 9.000 9.001 -0.001
123 Na 1 9.000 9.001 -0.001
124 Na 1 9.000 9.003 -0.003
125 Na 1 9.000 9.002 -0.002
126 Na 1 9.000 9.004 -0.004
127 Na 1 9.000 9.000 0.000
128 Na 1 9.000 9.006 -0.006
Total Charge -0.463
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400745300 0.0599254700
Core density on regular grids: 1151.9948790626 -0.0051209374
Total charge density on r-space grids: 0.0548045326
Total charge density g-space grids: 0.0548045326
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.570890491038881
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na 0.00073232 0.00012338 0.00215246
2 1 Na 0.00476039 0.00325127 0.00434088
3 1 Na 0.00388108 -0.00322907 0.00115695
4 1 Na 0.00304668 -0.00297956 0.00142603
5 1 Na -0.00357490 -0.00292009 -0.00194814
6 1 Na 0.00235105 -0.00354497 0.00279441
7 1 Na 0.00073579 -0.00381001 -0.00078970
8 1 Na -0.00163455 0.00211459 -0.00332886
9 1 Na 0.00229097 -0.00124830 0.00023786
10 1 Na 0.00208428 0.00245680 -0.00378420
11 1 Na 0.00415080 -0.00118605 -0.00300180
12 1 Na 0.00214945 0.00235739 0.00453542
13 1 Na 0.00113005 -0.00386651 0.00362951
14 1 Na -0.00278347 -0.00005069 -0.00131981
15 1 Na 0.00097991 -0.00351779 0.00029307
16 1 Na -0.00649715 0.00393507 -0.00394344
17 1 Na 0.00043844 -0.00290722 -0.00250068
18 1 Na 0.00256287 -0.00433347 -0.00479269
19 1 Na 0.00433450 -0.00019210 0.00087057
20 1 Na -0.00401037 -0.00069487 -0.00437368
21 1 Na 0.00416102 0.00167361 0.00225365
22 1 Na 0.00180247 0.00035858 0.00292661
23 1 Na 0.00255004 -0.00067708 0.00359416
24 1 Na -0.00287714 -0.00002570 -0.00131515
25 1 Na 0.00137970 0.00055572 -0.00321917
26 1 Na 0.00137163 -0.00207972 0.00361387
27 1 Na 0.00542985 -0.00209203 -0.00502892
28 1 Na -0.00387353 -0.00041258 -0.00008632
29 1 Na 0.00114464 0.00265998 0.00380024
30 1 Na -0.00596571 -0.00055032 0.00277124
31 1 Na 0.00094204 0.00358045 -0.00129996
32 1 Na -0.00324312 0.00367569 -0.00205697
33 1 Na 0.00318036 -0.00414023 -0.00409707
34 1 Na -0.00239717 0.00047997 -0.00297787
35 1 Na -0.00398330 0.00109893 -0.00360589
36 1 Na 0.00377400 0.00216039 -0.00095471
37 1 Na 0.00176232 -0.00035461 0.00438638
38 1 Na 0.00361426 -0.00305974 0.00446225
39 1 Na -0.00038668 0.00115077 0.00066707
40 1 Na -0.00135405 0.00118415 -0.00172876
41 1 Na -0.00160624 -0.00151454 -0.00008761
42 1 Na 0.00447927 0.00228485 -0.00514373
43 1 Na -0.00519293 0.00408535 0.00422443
44 1 Na -0.00294679 -0.00422986 0.00145133
45 1 Na 0.00117745 -0.00029635 0.00210440
46 1 Na 0.00167639 0.00409068 0.00095863
47 1 Na 0.00360497 -0.00248487 -0.00374878
48 1 Na -0.00472996 0.00210081 0.00006323
49 1 Na -0.00159171 0.00075636 0.00367148
50 1 Na 0.00288914 0.00449190 -0.00338019
51 1 Na 0.00352511 0.00049589 0.00144247
52 1 Na -0.00280530 0.00157252 -0.00286828
53 1 Na -0.00532963 0.00190310 -0.00067340
54 1 Na -0.00010759 -0.00050270 -0.00201357
55 1 Na -0.00087246 0.00134928 0.00089126
56 1 Na -0.00073538 0.00055382 -0.00245862
57 1 Na -0.00481048 0.00268309 -0.00447917
58 1 Na -0.00365021 0.00437163 0.00321606
59 1 Na -0.00139399 0.00091057 0.00367495
60 1 Na -0.00390328 0.00378373 0.00236122
61 1 Na 0.00467081 0.00179290 -0.00145358
62 1 Na -0.00437520 0.00192085 -0.00110545
63 1 Na 0.00006148 -0.00150793 0.00255164
64 1 Na -0.00068136 -0.00164828 0.00119079
65 1 Na 0.00068733 -0.00113373 -0.00305244
66 1 Na -0.00065731 -0.00155088 0.00447163
67 1 Na -0.00219249 0.00194481 0.00588480
68 1 Na -0.00435731 0.00159228 0.00030174
69 1 Na 0.00536041 -0.00201323 -0.00136933
70 1 Na -0.00207534 -0.00370952 0.00001406
71 1 Na 0.00146216 -0.00073236 0.00019232
72 1 Na 0.00201875 -0.00038900 0.00426000
73 1 Na 0.00400552 0.00152786 0.00360041
74 1 Na -0.00416762 0.00132410 -0.00126013
75 1 Na -0.00037275 -0.00423164 0.00389137
76 1 Na -0.00208042 0.00287775 0.00287739
77 1 Na 0.00120102 -0.00306699 -0.00363159
78 1 Na -0.00442368 -0.00059221 -0.00243973
79 1 Na -0.00361857 0.00138012 0.00239458
80 1 Na -0.00177451 0.00346446 0.00487779
81 1 Na 0.00508975 -0.00015074 -0.00547948
82 1 Na 0.00461292 -0.00422408 0.00074133
83 1 Na -0.00161779 0.00117118 0.00061353
84 1 Na -0.00480513 -0.00435442 0.00052730
85 1 Na 0.00188503 0.00284100 0.00451258
86 1 Na 0.00181007 -0.00433440 -0.00217481
87 1 Na 0.00107664 -0.00003611 0.00138767
88 1 Na 0.00038751 -0.00275786 0.00330553
89 1 Na -0.00088468 -0.00350363 0.00133238
90 1 Na 0.00062898 0.00417819 0.00153058
91 1 Na -0.00296440 0.00000716 0.00237652
92 1 Na -0.00542980 -0.00110835 -0.00071809
93 1 Na 0.00414387 -0.00010455 0.00610555
94 1 Na 0.00137090 0.00250544 0.00051264
95 1 Na 0.00159252 -0.00168643 0.00444863
96 1 Na -0.00279805 -0.00225147 -0.00114046
97 1 Na 0.00178630 -0.00468482 -0.00189840
98 1 Na -0.00289320 0.00162547 -0.00057711
99 1 Na 0.00163332 0.00359591 0.00071056
100 1 Na 0.00052084 -0.00042542 -0.00145302
101 1 Na 0.00274435 -0.00118135 0.00424580
102 1 Na -0.00207294 -0.00229441 0.00191423
103 1 Na -0.00225369 0.00197441 0.00219992
104 1 Na -0.00237214 0.00274210 0.00078787
105 1 Na 0.00217626 -0.00143683 0.00045163
106 1 Na 0.00087262 0.00476238 0.00200396
107 1 Na -0.00144849 -0.00341701 0.00285713
108 1 Na -0.00066506 -0.00109002 -0.00065607
109 1 Na 0.00272590 0.00002909 0.00179517
110 1 Na -0.00326489 0.00360105 -0.00263768
111 1 Na -0.00121296 -0.00537644 0.00404713
112 1 Na 0.00286892 0.00403012 0.00079490
113 1 Na -0.00349761 -0.00301890 0.00083626
114 1 Na -0.00312462 -0.00072281 -0.00167548
115 1 Na -0.00120672 -0.00206084 -0.00092904
116 1 Na 0.00095468 0.00172615 -0.00230890
117 1 Na 0.00086519 0.00235221 0.00271037
118 1 Na 0.00292196 0.00042072 -0.00192224
119 1 Na 0.00112064 0.00244131 0.00109139
120 1 Na 0.00303909 -0.00109048 -0.00298256
121 1 Na -0.00359933 0.00369515 0.00392346
122 1 Na 0.00201559 0.00056811 -0.00442183
123 1 Na -0.00024434 0.00019594 0.00101500
124 1 Na -0.00430081 -0.00396755 -0.00270545
125 1 Na -0.00045383 -0.00226591 -0.00358428
126 1 Na -0.00321883 0.00389309 -0.00343385
127 1 Na 0.00121779 -0.00296633 0.00255234
128 1 Na -0.00417725 0.00084727 -0.00222860
SUM OF ATOMIC FORCES -0.01791778 -0.00270898 0.03356529 0.03814464
Centre of mass motion (COM): x = 0.0000074853
y = 0.0000087539
z = 0.0000071559
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 43
TIME [fs] = 21.500000
CONSERVED QUANTITY [hartree] = -0.603735126963E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 303.81 268.51
ENERGY DRIFT PER ATOM [K] = 0.256079431217E+02 0.472854355297E+01
POTENTIAL ENERGY[hartree] = -0.603757089049E+04 -0.603757281344E+04
KINETIC ENERGY [hartree] = 0.201925184319E+00 0.203954944908E+00
TEMPERATURE [K] = 334.713 338.078
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4236
Total number of matrix elements: 343116
Average number of particle pairs: 67
Maximum number of particle pairs: 86
Average number of matrix element: 5362
Maximum number of matrix elements: 6966
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4044
Percentage non-zero blocks: 48.98
Average number of blocks per CPU: 64
Maximum number of blocks per CPU: 78
Average number of matrix elements per CPU: 5129
Maximum number of matrix elements per CPU: 6328
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400464305 0.0599535695
Core density on regular grids: 1151.9948809451 -0.0051190549
Total charge density on r-space grids: 0.0548345146
Total charge density g-space grids: 0.0548345146
1 Broy./Diag. 0.10E+00 4.7 0.02044365 -6037.5632462223 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400463181 0.0599536819
Core density on regular grids: 1151.9948809451 -0.0051190549
Total charge density on r-space grids: 0.0548346270
Total charge density g-space grids: 0.0548346270
2 Broy./Diag. 0.10E+00 6.8 0.00016372 -6037.6048053997 -4.16E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400455027 0.0599544973
Core density on regular grids: 1151.9948809451 -0.0051190549
Total charge density on r-space grids: 0.0548354424
Total charge density g-space grids: 0.0548354424
3 Broy./Diag. 0.10E+00 7.7 0.00110439 -6037.5828497486 2.20E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400453426 0.0599546574
Core density on regular grids: 1151.9948809451 -0.0051190549
Total charge density on r-space grids: 0.0548356025
Total charge density g-space grids: 0.0548356025
4 Broy./Diag. 0.10E+00 8.1 0.00016207 -6037.5720106546 1.08E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400451188 0.0599548812
Core density on regular grids: 1151.9948809451 -0.0051190549
Total charge density on r-space grids: 0.0548358264
Total charge density g-space grids: 0.0548358264
5 Broy./Diag. 0.10E+00 8.7 0.00025948 -6037.5666535002 5.36E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400451199 0.0599548801
Core density on regular grids: 1151.9948809451 -0.0051190549
Total charge density on r-space grids: 0.0548358253
Total charge density g-space grids: 0.0548358253
6 Broy./Diag. 0.10E+00 9.5 0.00013392 -6037.5661366463 5.17E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400451465 0.0599548535
Core density on regular grids: 1151.9948809451 -0.0051190549
Total charge density on r-space grids: 0.0548357986
Total charge density g-space grids: 0.0548357986
7 Broy./Diag. 0.10E+00 10.4 0.00031984 -6037.5693718823 -3.24E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400451633 0.0599548367
Core density on regular grids: 1151.9948809451 -0.0051190549
Total charge density on r-space grids: 0.0548357819
Total charge density g-space grids: 0.0548357819
8 Broy./Diag. 0.10E+00 11.5 0.00002224 -6037.5703000038 -9.28E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400452261 0.0599547739
Core density on regular grids: 1151.9948809451 -0.0051190549
Total charge density on r-space grids: 0.0548357191
Total charge density g-space grids: 0.0548357191
9 Broy./Diag. 0.10E+00 12.8 0.00008141 -6037.5698877091 4.12E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400452254 0.0599547746
Core density on regular grids: 1151.9948809451 -0.0051190549
Total charge density on r-space grids: 0.0548357197
Total charge density g-space grids: 0.0548357197
10 Broy./Diag. 0.10E+00 14.2 0.00001060 -6037.5699439342 -5.62E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400452190 0.0599547810
Core density on regular grids: 1151.9948809451 -0.0051190549
Total charge density on r-space grids: 0.0548357261
Total charge density g-space grids: 0.0548357261
11 Broy./Diag. 0.10E+00 14.2 0.00003093 -6037.5698703440 7.36E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400452123 0.0599547877
Core density on regular grids: 1151.9948809451 -0.0051190549
Total charge density on r-space grids: 0.0548357328
Total charge density g-space grids: 0.0548357328
12 Broy./Diag. 0.10E+00 14.2 0.00001334 -6037.5699251155 -5.48E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400452076 0.0599547924
Core density on regular grids: 1151.9948809451 -0.0051190549
Total charge density on r-space grids: 0.0548357376
Total charge density g-space grids: 0.0548357376
13 Broy./Diag. 0.10E+00 14.2 0.00001083 -6037.5699721634 -4.70E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400452091 0.0599547909
Core density on regular grids: 1151.9948809451 -0.0051190549
Total charge density on r-space grids: 0.0548357361
Total charge density g-space grids: 0.0548357361
14 Broy./Diag. 0.10E+00 14.2 0.00000673 -6037.5700089015 -3.67E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400452111 0.0599547889
Core density on regular grids: 1151.9948809451 -0.0051190549
Total charge density on r-space grids: 0.0548357340
Total charge density g-space grids: 0.0548357340
15 Broy./Diag. 0.10E+00 14.2 0.00000748 -6037.5700244111 -1.55E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400452113 0.0599547887
Core density on regular grids: 1151.9948809451 -0.0051190549
Total charge density on r-space grids: 0.0548357338
Total charge density g-space grids: 0.0548357338
16 Broy./Diag. 0.10E+00 14.3 0.00000105 -6037.5700074793 1.69E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400452119 0.0599547881
Core density on regular grids: 1151.9948809451 -0.0051190549
Total charge density on r-space grids: 0.0548357332
Total charge density g-space grids: 0.0548357332
17 Broy./Diag. 0.10E+00 14.2 0.00000419 -6037.5699682067 3.93E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400452118 0.0599547882
Core density on regular grids: 1151.9948809451 -0.0051190549
Total charge density on r-space grids: 0.0548357334
Total charge density g-space grids: 0.0548357334
18 Broy./Diag. 0.10E+00 14.2 0.00000030 -6037.5699509468 1.73E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400452110 0.0599547890
Core density on regular grids: 1151.9948809451 -0.0051190549
Total charge density on r-space grids: 0.0548357341
Total charge density g-space grids: 0.0548357341
19 Broy./Diag. 0.10E+00 14.2 0.00000135 -6037.5699579496 -7.00E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400452109 0.0599547891
Core density on regular grids: 1151.9948809451 -0.0051190549
Total charge density on r-space grids: 0.0548357342
Total charge density g-space grids: 0.0548357342
20 Broy./Diag. 0.10E+00 14.2 0.00000029 -6037.5699600821 -2.13E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400452109 0.0599547891
Core density on regular grids: 1151.9948809451 -0.0051190549
Total charge density on r-space grids: 0.0548357342
Total charge density g-space grids: 0.0548357342
21 Broy./Diag. 0.10E+00 14.2 0.00000039 -6037.5699622727 -2.19E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400452111 0.0599547889
Core density on regular grids: 1151.9948809451 -0.0051190549
Total charge density on r-space grids: 0.0548357340
Total charge density g-space grids: 0.0548357340
22 Broy./Diag. 0.10E+00 14.2 0.00000019 -6037.5699621216 1.51E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400452112 0.0599547888
Core density on regular grids: 1151.9948809451 -0.0051190549
Total charge density on r-space grids: 0.0548357339
Total charge density g-space grids: 0.0548357339
23 Broy./Diag. 0.10E+00 14.2 0.00000015 -6037.5699616637 4.58E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400452112 0.0599547888
Core density on regular grids: 1151.9948809451 -0.0051190549
Total charge density on r-space grids: 0.0548357339
Total charge density g-space grids: 0.0548357339
24 Broy./Diag. 0.10E+00 14.2 0.00000004 -6037.5699615397 1.24E-07
*** SCF run converged in 24 steps ***
Electronic density on regular grids: -1151.9400452112 0.0599547888
Core density on regular grids: 1151.9948809451 -0.0051190549
Total charge density on r-space grids: 0.0548357339
Total charge density g-space grids: 0.0548357339
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.81981529562518
Hartree energy: 3418.72685370822865
Exchange-correlation energy: -901.46734073485345
Electronic entropic energy: -0.01854492325291
Fermi energy: 0.04180811539445
Total energy: -6037.56996153974978
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 9.001289 -0.001289
2 Na 1 8.988291 0.011709
3 Na 1 9.001559 -0.001559
4 Na 1 9.003154 -0.003154
5 Na 1 8.990305 0.009695
6 Na 1 8.993106 0.006894
7 Na 1 8.979665 0.020335
8 Na 1 8.987128 0.012872
9 Na 1 9.008802 -0.008802
10 Na 1 8.981441 0.018559
11 Na 1 8.991778 0.008222
12 Na 1 9.001278 -0.001278
13 Na 1 8.999050 0.000950
14 Na 1 9.011968 -0.011968
15 Na 1 8.985762 0.014238
16 Na 1 8.975354 0.024646
17 Na 1 8.994358 0.005642
18 Na 1 9.001122 -0.001122
19 Na 1 9.018026 -0.018026
20 Na 1 9.007798 -0.007798
21 Na 1 8.978573 0.021427
22 Na 1 8.999914 0.000086
23 Na 1 8.992490 0.007510
24 Na 1 8.972744 0.027256
25 Na 1 9.001824 -0.001824
26 Na 1 8.976561 0.023439
27 Na 1 9.009895 -0.009895
28 Na 1 8.991211 0.008789
29 Na 1 9.008427 -0.008427
30 Na 1 8.990552 0.009448
31 Na 1 8.995548 0.004452
32 Na 1 9.004514 -0.004514
33 Na 1 9.004556 -0.004556
34 Na 1 9.000094 -0.000094
35 Na 1 9.011436 -0.011436
36 Na 1 9.004646 -0.004646
37 Na 1 9.016713 -0.016713
38 Na 1 9.010401 -0.010401
39 Na 1 9.021945 -0.021945
40 Na 1 8.983566 0.016434
41 Na 1 9.015114 -0.015114
42 Na 1 9.005337 -0.005337
43 Na 1 9.006876 -0.006876
44 Na 1 8.993563 0.006437
45 Na 1 8.986356 0.013644
46 Na 1 9.000898 -0.000898
47 Na 1 9.001345 -0.001345
48 Na 1 9.010689 -0.010689
49 Na 1 9.017198 -0.017198
50 Na 1 9.000148 -0.000148
51 Na 1 9.010516 -0.010516
52 Na 1 9.011974 -0.011974
53 Na 1 8.995877 0.004123
54 Na 1 9.016833 -0.016833
55 Na 1 8.990619 0.009381
56 Na 1 9.009342 -0.009342
57 Na 1 9.013616 -0.013616
58 Na 1 8.980891 0.019109
59 Na 1 9.009476 -0.009476
60 Na 1 8.995328 0.004672
61 Na 1 8.989294 0.010706
62 Na 1 8.993218 0.006782
63 Na 1 9.008593 -0.008593
64 Na 1 9.005703 -0.005703
65 Na 1 8.996116 0.003884
66 Na 1 9.012458 -0.012458
67 Na 1 9.006208 -0.006208
68 Na 1 8.993442 0.006558
69 Na 1 9.004638 -0.004638
70 Na 1 8.984345 0.015655
71 Na 1 8.989694 0.010306
72 Na 1 9.016438 -0.016438
73 Na 1 8.998870 0.001130
74 Na 1 9.004104 -0.004104
75 Na 1 8.997401 0.002599
76 Na 1 8.998177 0.001823
77 Na 1 9.002012 -0.002012
78 Na 1 8.983795 0.016205
79 Na 1 9.012701 -0.012701
80 Na 1 9.009909 -0.009909
81 Na 1 8.979793 0.020207
82 Na 1 8.996909 0.003091
83 Na 1 9.002115 -0.002115
84 Na 1 9.001061 -0.001061
85 Na 1 9.004563 -0.004563
86 Na 1 8.992759 0.007241
87 Na 1 8.985395 0.014605
88 Na 1 9.003271 -0.003271
89 Na 1 9.001606 -0.001606
90 Na 1 8.997187 0.002813
91 Na 1 9.003905 -0.003905
92 Na 1 9.009275 -0.009275
93 Na 1 8.981442 0.018558
94 Na 1 9.011891 -0.011891
95 Na 1 9.000203 -0.000203
96 Na 1 9.003469 -0.003469
97 Na 1 8.989024 0.010976
98 Na 1 9.017432 -0.017432
99 Na 1 8.989128 0.010872
100 Na 1 9.016152 -0.016152
101 Na 1 8.995542 0.004458
102 Na 1 8.987638 0.012362
103 Na 1 8.987931 0.012069
104 Na 1 9.015198 -0.015198
105 Na 1 8.988582 0.011418
106 Na 1 8.999787 0.000213
107 Na 1 8.982616 0.017384
108 Na 1 9.019098 -0.019098
109 Na 1 9.011212 -0.011212
110 Na 1 9.019730 -0.019730
111 Na 1 9.011450 -0.011450
112 Na 1 9.001264 -0.001264
113 Na 1 8.999982 0.000018
114 Na 1 8.992607 0.007393
115 Na 1 8.987228 0.012772
116 Na 1 8.976563 0.023437
117 Na 1 9.009577 -0.009577
118 Na 1 8.997170 0.002830
119 Na 1 8.994496 0.005504
120 Na 1 9.011877 -0.011877
121 Na 1 9.004805 -0.004805
122 Na 1 9.002797 -0.002797
123 Na 1 9.015893 -0.015893
124 Na 1 9.008924 -0.008924
125 Na 1 9.008948 -0.008948
126 Na 1 9.003387 -0.003387
127 Na 1 9.005959 -0.005959
128 Na 1 8.997203 0.002797
# Total charge 1152.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.007 -0.007
2 Na 1 9.000 9.002 -0.002
3 Na 1 9.000 9.003 -0.003
4 Na 1 9.000 9.003 -0.003
5 Na 1 9.000 9.008 -0.008
6 Na 1 9.000 9.003 -0.003
7 Na 1 9.000 9.009 -0.009
8 Na 1 9.000 9.002 -0.002
9 Na 1 9.000 9.006 -0.006
10 Na 1 9.000 9.004 -0.004
11 Na 1 9.000 8.998 0.002
12 Na 1 9.000 9.002 -0.002
13 Na 1 9.000 9.003 -0.003
14 Na 1 9.000 9.007 -0.007
15 Na 1 9.000 9.002 -0.002
16 Na 1 9.000 9.003 -0.003
17 Na 1 9.000 9.008 -0.008
18 Na 1 9.000 9.003 -0.003
19 Na 1 9.000 9.004 -0.004
20 Na 1 9.000 9.003 -0.003
21 Na 1 9.000 9.001 -0.001
22 Na 1 9.000 9.007 -0.007
23 Na 1 9.000 9.010 -0.010
24 Na 1 9.000 9.001 -0.001
25 Na 1 9.000 9.005 -0.005
26 Na 1 9.000 9.000 0.000
27 Na 1 9.000 9.005 -0.005
28 Na 1 9.000 9.005 -0.005
29 Na 1 9.000 9.004 -0.004
30 Na 1 9.000 9.006 -0.006
31 Na 1 9.000 9.006 -0.006
32 Na 1 9.000 9.004 -0.004
33 Na 1 9.000 9.006 -0.006
34 Na 1 9.000 9.008 -0.008
35 Na 1 9.000 9.007 -0.007
36 Na 1 9.000 9.002 -0.002
37 Na 1 9.000 9.006 -0.006
38 Na 1 9.000 9.004 -0.004
39 Na 1 9.000 9.001 -0.001
40 Na 1 9.000 9.005 -0.005
41 Na 1 9.000 9.004 -0.004
42 Na 1 9.000 9.003 -0.003
43 Na 1 9.000 9.001 -0.001
44 Na 1 9.000 9.002 -0.002
45 Na 1 9.000 9.004 -0.004
46 Na 1 9.000 9.004 -0.004
47 Na 1 9.000 9.002 -0.002
48 Na 1 9.000 9.001 -0.001
49 Na 1 9.000 9.007 -0.007
50 Na 1 9.000 9.003 -0.003
51 Na 1 9.000 9.001 -0.001
52 Na 1 9.000 9.005 -0.005
53 Na 1 9.000 9.004 -0.004
54 Na 1 9.000 9.006 -0.006
55 Na 1 9.000 9.004 -0.004
56 Na 1 9.000 9.001 -0.001
57 Na 1 9.000 8.996 0.004
58 Na 1 9.000 9.005 -0.005
59 Na 1 9.000 9.001 -0.001
60 Na 1 9.000 9.003 -0.003
61 Na 1 9.000 9.003 -0.003
62 Na 1 9.000 8.998 0.002
63 Na 1 9.000 9.001 -0.001
64 Na 1 9.000 9.005 -0.005
65 Na 1 9.000 9.007 -0.007
66 Na 1 9.000 9.003 -0.003
67 Na 1 9.000 9.005 -0.005
68 Na 1 9.000 9.006 -0.006
69 Na 1 9.000 9.006 -0.006
70 Na 1 9.000 9.004 -0.004
71 Na 1 9.000 9.002 -0.002
72 Na 1 9.000 9.002 -0.002
73 Na 1 9.000 9.000 -0.000
74 Na 1 9.000 9.005 -0.005
75 Na 1 9.000 9.001 -0.001
76 Na 1 9.000 9.004 -0.004
77 Na 1 9.000 9.007 -0.007
78 Na 1 9.000 9.002 -0.002
79 Na 1 9.000 9.003 -0.003
80 Na 1 9.000 8.999 0.001
81 Na 1 9.000 9.009 -0.009
82 Na 1 9.000 9.005 -0.005
83 Na 1 9.000 9.009 -0.009
84 Na 1 9.000 9.001 -0.001
85 Na 1 9.000 9.005 -0.005
86 Na 1 9.000 9.005 -0.005
87 Na 1 9.000 9.004 -0.004
88 Na 1 9.000 9.006 -0.006
89 Na 1 9.000 9.007 -0.007
90 Na 1 9.000 9.001 -0.001
91 Na 1 9.000 9.003 -0.003
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.005 -0.005
94 Na 1 9.000 9.005 -0.005
95 Na 1 9.000 9.003 -0.003
96 Na 1 9.000 9.008 -0.008
97 Na 1 9.000 9.000 -0.000
98 Na 1 9.000 9.004 -0.004
99 Na 1 9.000 9.005 -0.005
100 Na 1 9.000 9.002 -0.002
101 Na 1 9.000 9.006 -0.006
102 Na 1 9.000 9.001 -0.001
103 Na 1 9.000 9.004 -0.004
104 Na 1 9.000 9.006 -0.006
105 Na 1 9.000 9.000 -0.000
106 Na 1 9.000 9.008 -0.008
107 Na 1 9.000 9.002 -0.002
108 Na 1 9.000 9.002 -0.002
109 Na 1 9.000 9.007 -0.007
110 Na 1 9.000 9.005 -0.005
111 Na 1 9.000 9.000 0.000
112 Na 1 9.000 9.002 -0.002
113 Na 1 9.000 9.007 -0.007
114 Na 1 9.000 9.006 -0.006
115 Na 1 9.000 9.000 -0.000
116 Na 1 9.000 9.004 -0.004
117 Na 1 9.000 8.999 0.001
118 Na 1 9.000 9.004 -0.004
119 Na 1 9.000 9.002 -0.002
120 Na 1 9.000 9.002 -0.002
121 Na 1 9.000 9.000 0.000
122 Na 1 9.000 9.001 -0.001
123 Na 1 9.000 9.001 -0.001
124 Na 1 9.000 9.003 -0.003
125 Na 1 9.000 9.002 -0.002
126 Na 1 9.000 9.004 -0.004
127 Na 1 9.000 9.000 0.000
128 Na 1 9.000 9.005 -0.005
Total Charge -0.463
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9400452112 0.0599547888
Core density on regular grids: 1151.9948809451 -0.0051190549
Total charge density on r-space grids: 0.0548357340
Total charge density g-space grids: 0.0548357340
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.569961745969522
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na 0.00024977 0.00038551 0.00239764
2 1 Na 0.00445995 0.00357605 0.00458136
3 1 Na 0.00439427 -0.00335013 0.00155171
4 1 Na 0.00199579 -0.00248395 0.00098871
5 1 Na -0.00435954 -0.00266119 -0.00223546
6 1 Na 0.00206640 -0.00326791 0.00227869
7 1 Na 0.00052542 -0.00356611 -0.00118486
8 1 Na -0.00061236 0.00293473 -0.00306169
9 1 Na 0.00279176 -0.00050364 0.00059010
10 1 Na 0.00223079 0.00167321 -0.00346763
11 1 Na 0.00433059 -0.00181986 -0.00279088
12 1 Na 0.00186432 0.00254109 0.00408135
13 1 Na 0.00090126 -0.00407079 0.00415689
14 1 Na -0.00250035 0.00013050 -0.00168989
15 1 Na 0.00116581 -0.00420492 0.00008240
16 1 Na 0.00298998 0.00359515 -0.00408097
17 1 Na 0.00060385 -0.00245701 -0.00289011
18 1 Na 0.00276423 -0.00462481 -0.00501736
19 1 Na 0.00409364 -0.00037551 0.00107081
20 1 Na -0.00370491 -0.00112984 0.00531926
21 1 Na 0.00389396 0.00148051 0.00248750
22 1 Na 0.00227293 0.00019181 0.00317268
23 1 Na 0.00200479 -0.00087566 0.00376808
24 1 Na -0.00194336 0.00015494 -0.00139526
25 1 Na 0.00172287 0.00027376 -0.00297882
26 1 Na 0.00022046 -0.00275396 0.00235285
27 1 Na 0.00518217 -0.00149397 0.00537630
28 1 Na -0.00408239 -0.00060935 -0.00024027
29 1 Na 0.00174429 0.00251401 0.00352500
30 1 Na -0.00541798 -0.00074540 0.00292096
31 1 Na 0.00111231 0.00312710 -0.00168710
32 1 Na -0.00295777 0.00342464 -0.00245630
33 1 Na 0.00244038 -0.00468225 -0.00458488
34 1 Na -0.00263026 0.00088474 -0.00270063
35 1 Na 0.00573256 0.00091798 -0.00328068
36 1 Na -0.00530236 0.00256048 -0.00115859
37 1 Na 0.00240189 -0.00080148 0.00464841
38 1 Na 0.00381432 -0.00377097 0.00430285
39 1 Na -0.00052063 0.00123941 0.00052402
40 1 Na -0.00087862 0.00099916 -0.00189996
41 1 Na -0.00182904 -0.00172537 0.00042015
42 1 Na 0.00466038 0.00170466 -0.00493255
43 1 Na -0.00494653 0.00439381 0.00440470
44 1 Na -0.00315000 -0.00398303 0.00129399
45 1 Na 0.00185833 0.00071826 0.00233833
46 1 Na 0.00192438 0.00438226 0.00139977
47 1 Na 0.00323182 -0.00261157 -0.00287858
48 1 Na -0.00491985 0.00152004 -0.00008600
49 1 Na -0.00102567 0.00094718 0.00383501
50 1 Na 0.00262933 0.00465613 -0.00355828
51 1 Na 0.00327926 0.00031081 0.00127266
52 1 Na -0.00331390 0.00196943 -0.00338111
53 1 Na 0.00383909 0.00186116 -0.00101108
54 1 Na -0.00024316 -0.00062401 -0.00218255
55 1 Na -0.00033653 0.00152009 0.00143599
56 1 Na -0.00042953 0.00089417 -0.00227751
57 1 Na 0.00526961 0.00252971 -0.00414458
58 1 Na -0.00428420 0.00452239 0.00269911
59 1 Na -0.00153500 0.00078736 0.00316903
60 1 Na -0.00372605 0.00400799 0.00297317
61 1 Na 0.00495898 0.00151251 -0.00193876
62 1 Na -0.00506334 0.00177547 -0.00132081
63 1 Na 0.00027364 -0.00163155 0.00276870
64 1 Na -0.00150739 -0.00139744 0.00040216
65 1 Na 0.00106248 -0.00152595 -0.00257977
66 1 Na -0.00077533 -0.00118643 0.00400776
67 1 Na -0.00182436 0.00154284 0.00530243
68 1 Na -0.00480641 0.00133973 -0.00037205
69 1 Na 0.00512686 -0.00229859 -0.00156547
70 1 Na -0.00142658 -0.00390478 0.00086544
71 1 Na 0.00118725 -0.00115573 -0.00060068
72 1 Na 0.00189451 0.00003725 0.00445409
73 1 Na 0.00376778 0.00214690 0.00332412
74 1 Na -0.00384300 0.00072969 -0.00088766
75 1 Na 0.00004501 -0.00400062 0.00406989
76 1 Na -0.00173630 0.00351803 0.00307606
77 1 Na 0.00162792 -0.00256144 -0.00423012
78 1 Na -0.00408138 -0.00075950 -0.00183493
79 1 Na -0.00383319 0.00162702 0.00289715
80 1 Na -0.00195370 0.00270167 0.00505592
81 1 Na 0.00524755 -0.00054794 0.00403912
82 1 Na -0.00492733 -0.00436070 0.00010620
83 1 Na -0.00141505 0.00171752 0.00043381
84 1 Na -0.00457673 -0.00474422 0.00018374
85 1 Na 0.00130875 0.00311065 0.00480965
86 1 Na 0.00249567 0.00499369 -0.00261653
87 1 Na 0.00094575 -0.00060620 0.00125552
88 1 Na 0.00007675 -0.00241478 0.00301462
89 1 Na -0.00151655 -0.00398194 0.00176543
90 1 Na 0.00132356 0.00400877 0.00209876
91 1 Na -0.00275779 -0.00015037 0.00272704
92 1 Na -0.00568749 -0.00130774 -0.00087402
93 1 Na 0.00469820 0.00014664 -0.00311198
94 1 Na 0.00147042 0.00219989 0.00085498
95 1 Na 0.00198623 -0.00181894 0.00401166
96 1 Na -0.00295145 -0.00241032 -0.00092850
97 1 Na 0.00143582 0.00427785 -0.00099013
98 1 Na -0.00308805 0.00134576 -0.00017119
99 1 Na 0.00144281 0.00329385 0.00047401
100 1 Na 0.00034923 -0.00008426 -0.00158247
101 1 Na 0.00314750 -0.00089133 0.00448384
102 1 Na -0.00247223 -0.00195648 0.00212511
103 1 Na -0.00244722 0.00239631 0.00245300
104 1 Na -0.00258836 0.00293293 0.00063105
105 1 Na 0.00128629 -0.00177834 0.00027059
106 1 Na 0.00151743 0.00450360 0.00145324
107 1 Na -0.00219028 -0.00225166 0.00235816
108 1 Na -0.00008652 -0.00148370 -0.00046947
109 1 Na 0.00257719 -0.00012401 0.00153224
110 1 Na -0.00397586 0.00384459 -0.00306595
111 1 Na -0.00152425 -0.00448869 0.00376843
112 1 Na 0.00233370 0.00350599 0.00044144
113 1 Na -0.00246337 -0.00268164 0.00106209
114 1 Na -0.00329275 -0.00050965 -0.00207191
115 1 Na -0.00036240 -0.00243245 -0.00020205
116 1 Na 0.00057769 0.00153721 -0.00177817
117 1 Na 0.00068059 0.00272093 0.00293104
118 1 Na 0.00263150 0.00011696 -0.00204657
119 1 Na 0.00090188 0.00217760 0.00161495
120 1 Na 0.00251225 -0.00071636 -0.00314175
121 1 Na -0.00380012 0.00399044 0.00359902
122 1 Na 0.00181384 0.00099817 -0.00466066
123 1 Na -0.00045470 0.00057996 0.00117536
124 1 Na -0.00457634 -0.00470860 -0.00243269
125 1 Na -0.00014351 -0.00242439 -0.00331034
126 1 Na -0.00374359 0.00411906 -0.00393655
127 1 Na 0.00158811 -0.00246171 0.00294674
128 1 Na -0.00487594 0.00059731 -0.00238943
SUM OF ATOMIC FORCES -0.00046274 0.01442590 0.05189985 0.05386943
Centre of mass motion (COM): x = 0.0000074140
y = 0.0000087347
z = 0.0000072869
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 44
TIME [fs] = 22.000000
CONSERVED QUANTITY [hartree] = -0.603735040761E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 303.88 269.31
ENERGY DRIFT PER ATOM [K] = 0.277345309583E+02 0.525140690309E+01
POTENTIAL ENERGY[hartree] = -0.603756996175E+04 -0.603757274863E+04
KINETIC ENERGY [hartree] = 0.199930946707E+00 0.203863490403E+00
TEMPERATURE [K] = 331.407 337.926
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4237
Total number of matrix elements: 343197
Average number of particle pairs: 67
Maximum number of particle pairs: 86
Average number of matrix element: 5363
Maximum number of matrix elements: 6966
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4045
Percentage non-zero blocks: 48.99
Average number of blocks per CPU: 64
Maximum number of blocks per CPU: 78
Average number of matrix elements per CPU: 5130
Maximum number of matrix elements per CPU: 6328
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9399964435 0.0600035565
Core density on regular grids: 1151.9948839904 -0.0051160096
Total charge density on r-space grids: 0.0548875468
Total charge density g-space grids: 0.0548875468
1 Broy./Diag. 0.10E+00 4.7 0.01972252 -6037.5645518574 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9399961407 0.0600038593
Core density on regular grids: 1151.9948839904 -0.0051160096
Total charge density on r-space grids: 0.0548878497
Total charge density g-space grids: 0.0548878497
2 Broy./Diag. 0.10E+00 6.8 0.00015867 -6037.5513266632 1.32E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9399944265 0.0600055735
Core density on regular grids: 1151.9948839904 -0.0051160096
Total charge density on r-space grids: 0.0548895639
Total charge density g-space grids: 0.0548895639
3 Broy./Diag. 0.10E+00 7.7 0.00082612 -6037.5580137351 -6.69E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9399938310 0.0600061690
Core density on regular grids: 1151.9948839904 -0.0051160096
Total charge density on r-space grids: 0.0548901594
Total charge density g-space grids: 0.0548901594
4 Broy./Diag. 0.10E+00 8.1 0.00024655 -6037.5629247416 -4.91E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9399931261 0.0600068739
Core density on regular grids: 1151.9948839904 -0.0051160096
Total charge density on r-space grids: 0.0548908643
Total charge density g-space grids: 0.0548908643
5 Broy./Diag. 0.10E+00 8.7 0.00032277 -6037.5668619532 -3.94E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9399931869 0.0600068131
Core density on regular grids: 1151.9948839904 -0.0051160096
Total charge density on r-space grids: 0.0548908035
Total charge density g-space grids: 0.0548908035
6 Broy./Diag. 0.10E+00 9.5 0.00007143 -6037.5682955875 -1.43E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9399935242 0.0600064758
Core density on regular grids: 1151.9948839904 -0.0051160096
Total charge density on r-space grids: 0.0548904661
Total charge density g-space grids: 0.0548904661
7 Broy./Diag. 0.10E+00 10.4 0.00028433 -6037.5679186163 3.77E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9399935275 0.0600064725
Core density on regular grids: 1151.9948839904 -0.0051160096
Total charge density on r-space grids: 0.0548904628
Total charge density g-space grids: 0.0548904628
8 Broy./Diag. 0.10E+00 11.5 0.00002004 -6037.5686861141 -7.67E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9399935196 0.0600064804
Core density on regular grids: 1151.9948839904 -0.0051160096
Total charge density on r-space grids: 0.0548904708
Total charge density g-space grids: 0.0548904708
9 Broy./Diag. 0.10E+00 12.8 0.00006697 -6037.5689762023 -2.90E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9399935067 0.0600064933
Core density on regular grids: 1151.9948839904 -0.0051160096
Total charge density on r-space grids: 0.0548904837
Total charge density g-space grids: 0.0548904837
10 Broy./Diag. 0.10E+00 14.2 0.00001873 -6037.5692001075 -2.24E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9399934920 0.0600065080
Core density on regular grids: 1151.9948839904 -0.0051160096
Total charge density on r-space grids: 0.0548904984
Total charge density g-space grids: 0.0548904984
11 Broy./Diag. 0.10E+00 14.2 0.00002013 -6037.5692687413 -6.86E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9399934888 0.0600065112
Core density on regular grids: 1151.9948839904 -0.0051160096
Total charge density on r-space grids: 0.0548905015
Total charge density g-space grids: 0.0548905015
12 Broy./Diag. 0.10E+00 14.2 0.00001209 -6037.5692417513 2.70E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9399934866 0.0600065134
Core density on regular grids: 1151.9948839904 -0.0051160096
Total charge density on r-space grids: 0.0548905038
Total charge density g-space grids: 0.0548905038
13 Broy./Diag. 0.10E+00 14.2 0.00001370 -6037.5691618035 7.99E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9399934889 0.0600065111
Core density on regular grids: 1151.9948839904 -0.0051160096
Total charge density on r-space grids: 0.0548905015
Total charge density g-space grids: 0.0548905015
14 Broy./Diag. 0.10E+00 14.2 0.00000244 -6037.5691079871 5.38E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9399934952 0.0600065048
Core density on regular grids: 1151.9948839904 -0.0051160096
Total charge density on r-space grids: 0.0548904952
Total charge density g-space grids: 0.0548904952
15 Broy./Diag. 0.10E+00 14.2 0.00000690 -6037.5690847134 2.33E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9399934948 0.0600065052
Core density on regular grids: 1151.9948839904 -0.0051160096
Total charge density on r-space grids: 0.0548904956
Total charge density g-space grids: 0.0548904956
16 Broy./Diag. 0.10E+00 14.2 0.00000062 -6037.5690589080 2.58E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9399934921 0.0600065079
Core density on regular grids: 1151.9948839904 -0.0051160096
Total charge density on r-space grids: 0.0548904983
Total charge density g-space grids: 0.0548904983
17 Broy./Diag. 0.10E+00 14.2 0.00000337 -6037.5690672237 -8.32E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9399934919 0.0600065081
Core density on regular grids: 1151.9948839904 -0.0051160096
Total charge density on r-space grids: 0.0548904985
Total charge density g-space grids: 0.0548904985
18 Broy./Diag. 0.10E+00 14.2 0.00000041 -6037.5690640163 3.21E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9399934918 0.0600065082
Core density on regular grids: 1151.9948839904 -0.0051160096
Total charge density on r-space grids: 0.0548904986
Total charge density g-space grids: 0.0548904986
19 Broy./Diag. 0.10E+00 14.2 0.00000098 -6037.5690609880 3.03E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9399934920 0.0600065080
Core density on regular grids: 1151.9948839904 -0.0051160096
Total charge density on r-space grids: 0.0548904984
Total charge density g-space grids: 0.0548904984
20 Broy./Diag. 0.10E+00 14.2 0.00000039 -6037.5690572729 3.72E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9399934922 0.0600065078
Core density on regular grids: 1151.9948839904 -0.0051160096
Total charge density on r-space grids: 0.0548904982
Total charge density g-space grids: 0.0548904982
21 Broy./Diag. 0.10E+00 14.2 0.00000028 -6037.5690552990 1.97E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9399934922 0.0600065078
Core density on regular grids: 1151.9948839904 -0.0051160096
Total charge density on r-space grids: 0.0548904982
Total charge density g-space grids: 0.0548904982
22 Broy./Diag. 0.10E+00 14.2 0.00000012 -6037.5690554866 -1.88E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9399934922 0.0600065078
Core density on regular grids: 1151.9948839904 -0.0051160096
Total charge density on r-space grids: 0.0548904981
Total charge density g-space grids: 0.0548904981
23 Broy./Diag. 0.10E+00 14.2 0.00000019 -6037.5690570964 -1.61E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9399934922 0.0600065078
Core density on regular grids: 1151.9948839904 -0.0051160096
Total charge density on r-space grids: 0.0548904982
Total charge density g-space grids: 0.0548904982
24 Broy./Diag. 0.10E+00 14.2 0.00000002 -6037.5690578396 -7.43E-07
*** SCF run converged in 24 steps ***
Electronic density on regular grids: -1151.9399934922 0.0600065078
Core density on regular grids: 1151.9948839904 -0.0051160096
Total charge density on r-space grids: 0.0548904982
Total charge density g-space grids: 0.0548904982
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.82508337377749
Hartree energy: 3418.72379840806889
Exchange-correlation energy: -901.46871273614784
Electronic entropic energy: -0.01848199925831
Fermi energy: 0.04179126595810
Total energy: -6037.56905783963884
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 9.001185 -0.001185
2 Na 1 8.988084 0.011916
3 Na 1 9.000789 -0.000789
4 Na 1 9.003618 -0.003618
5 Na 1 8.989868 0.010132
6 Na 1 8.992946 0.007054
7 Na 1 8.979952 0.020048
8 Na 1 8.987361 0.012639
9 Na 1 9.009491 -0.009491
10 Na 1 8.981099 0.018901
11 Na 1 8.993173 0.006827
12 Na 1 9.001234 -0.001234
13 Na 1 8.998711 0.001289
14 Na 1 9.012016 -0.012016
15 Na 1 8.985818 0.014182
16 Na 1 8.975072 0.024928
17 Na 1 8.994874 0.005126
18 Na 1 9.001087 -0.001087
19 Na 1 9.018420 -0.018420
20 Na 1 9.007955 -0.007955
21 Na 1 8.978446 0.021554
22 Na 1 8.999478 0.000522
23 Na 1 8.992653 0.007347
24 Na 1 8.972771 0.027229
25 Na 1 9.002154 -0.002154
26 Na 1 8.976864 0.023136
27 Na 1 9.009736 -0.009736
28 Na 1 8.990958 0.009042
29 Na 1 9.008490 -0.008490
30 Na 1 8.990104 0.009896
31 Na 1 8.995168 0.004832
32 Na 1 9.004443 -0.004443
33 Na 1 9.004868 -0.004868
34 Na 1 9.001865 -0.001865
35 Na 1 9.011254 -0.011254
36 Na 1 9.004161 -0.004161
37 Na 1 9.017129 -0.017129
38 Na 1 9.010067 -0.010067
39 Na 1 9.021992 -0.021992
40 Na 1 8.983224 0.016776
41 Na 1 9.014561 -0.014561
42 Na 1 9.005716 -0.005716
43 Na 1 9.007248 -0.007248
44 Na 1 8.995598 0.004402
45 Na 1 8.985954 0.014046
46 Na 1 9.000865 -0.000865
47 Na 1 9.001228 -0.001228
48 Na 1 9.010724 -0.010724
49 Na 1 9.017562 -0.017562
50 Na 1 8.999591 0.000409
51 Na 1 9.010414 -0.010414
52 Na 1 9.011864 -0.011864
53 Na 1 8.996104 0.003896
54 Na 1 9.016691 -0.016691
55 Na 1 8.990940 0.009060
56 Na 1 9.009201 -0.009201
57 Na 1 9.014361 -0.014361
58 Na 1 8.981060 0.018940
59 Na 1 9.009324 -0.009324
60 Na 1 8.995117 0.004883
61 Na 1 8.989920 0.010080
62 Na 1 8.993365 0.006635
63 Na 1 9.007548 -0.007548
64 Na 1 9.004998 -0.004998
65 Na 1 8.997021 0.002979
66 Na 1 9.000341 -0.000341
67 Na 1 9.006673 -0.006673
68 Na 1 8.996345 0.003655
69 Na 1 9.003903 -0.003903
70 Na 1 8.984352 0.015648
71 Na 1 8.990452 0.009548
72 Na 1 9.016261 -0.016261
73 Na 1 8.999785 0.000215
74 Na 1 9.000501 -0.000501
75 Na 1 9.003696 -0.003696
76 Na 1 8.975524 0.024476
77 Na 1 9.003017 -0.003017
78 Na 1 8.984140 0.015860
79 Na 1 9.013038 -0.013038
80 Na 1 9.010424 -0.010424
81 Na 1 8.979815 0.020185
82 Na 1 8.997049 0.002951
83 Na 1 9.004122 -0.004122
84 Na 1 9.002404 -0.002404
85 Na 1 9.006429 -0.006429
86 Na 1 8.992720 0.007280
87 Na 1 8.984934 0.015066
88 Na 1 9.002950 -0.002950
89 Na 1 9.001279 -0.001279
90 Na 1 8.997572 0.002428
91 Na 1 9.003964 -0.003964
92 Na 1 9.009772 -0.009772
93 Na 1 8.981390 0.018610
94 Na 1 9.007391 -0.007391
95 Na 1 9.001222 -0.001222
96 Na 1 9.003295 -0.003295
97 Na 1 8.989906 0.010094
98 Na 1 9.021291 -0.021291
99 Na 1 8.990645 0.009355
100 Na 1 9.015625 -0.015625
101 Na 1 9.000132 -0.000132
102 Na 1 8.986854 0.013146
103 Na 1 8.987939 0.012061
104 Na 1 9.014933 -0.014933
105 Na 1 8.990076 0.009924
106 Na 1 8.987812 0.012188
107 Na 1 8.991512 0.008488
108 Na 1 9.019348 -0.019348
109 Na 1 9.013131 -0.013131
110 Na 1 9.020193 -0.020193
111 Na 1 9.011854 -0.011854
112 Na 1 9.000700 -0.000700
113 Na 1 9.000998 -0.000998
114 Na 1 8.994005 0.005995
115 Na 1 8.993597 0.006403
116 Na 1 8.976451 0.023549
117 Na 1 9.011108 -0.011108
118 Na 1 8.997019 0.002981
119 Na 1 8.994514 0.005486
120 Na 1 9.011855 -0.011855
121 Na 1 9.004519 -0.004519
122 Na 1 9.002774 -0.002774
123 Na 1 9.016445 -0.016445
124 Na 1 9.008651 -0.008651
125 Na 1 9.009089 -0.009089
126 Na 1 9.003301 -0.003301
127 Na 1 9.006322 -0.006322
128 Na 1 8.997082 0.002918
# Total charge 1152.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.007 -0.007
2 Na 1 9.000 9.002 -0.002
3 Na 1 9.000 9.003 -0.003
4 Na 1 9.000 9.003 -0.003
5 Na 1 9.000 9.007 -0.007
6 Na 1 9.000 9.003 -0.003
7 Na 1 9.000 9.009 -0.009
8 Na 1 9.000 9.002 -0.002
9 Na 1 9.000 9.006 -0.006
10 Na 1 9.000 9.004 -0.004
11 Na 1 9.000 8.998 0.002
12 Na 1 9.000 9.002 -0.002
13 Na 1 9.000 9.003 -0.003
14 Na 1 9.000 9.007 -0.007
15 Na 1 9.000 9.002 -0.002
16 Na 1 9.000 9.003 -0.003
17 Na 1 9.000 9.008 -0.008
18 Na 1 9.000 9.002 -0.002
19 Na 1 9.000 9.004 -0.004
20 Na 1 9.000 9.004 -0.004
21 Na 1 9.000 9.001 -0.001
22 Na 1 9.000 9.007 -0.007
23 Na 1 9.000 9.010 -0.010
24 Na 1 9.000 9.001 -0.001
25 Na 1 9.000 9.005 -0.005
26 Na 1 9.000 9.000 -0.000
27 Na 1 9.000 9.005 -0.005
28 Na 1 9.000 9.005 -0.005
29 Na 1 9.000 9.004 -0.004
30 Na 1 9.000 9.006 -0.006
31 Na 1 9.000 9.006 -0.006
32 Na 1 9.000 9.004 -0.004
33 Na 1 9.000 9.006 -0.006
34 Na 1 9.000 9.008 -0.008
35 Na 1 9.000 9.007 -0.007
36 Na 1 9.000 9.002 -0.002
37 Na 1 9.000 9.006 -0.006
38 Na 1 9.000 9.004 -0.004
39 Na 1 9.000 9.001 -0.001
40 Na 1 9.000 9.005 -0.005
41 Na 1 9.000 9.004 -0.004
42 Na 1 9.000 9.003 -0.003
43 Na 1 9.000 9.001 -0.001
44 Na 1 9.000 9.002 -0.002
45 Na 1 9.000 9.004 -0.004
46 Na 1 9.000 9.004 -0.004
47 Na 1 9.000 9.002 -0.002
48 Na 1 9.000 9.001 -0.001
49 Na 1 9.000 9.007 -0.007
50 Na 1 9.000 9.003 -0.003
51 Na 1 9.000 9.001 -0.001
52 Na 1 9.000 9.005 -0.005
53 Na 1 9.000 9.004 -0.004
54 Na 1 9.000 9.006 -0.006
55 Na 1 9.000 9.004 -0.004
56 Na 1 9.000 9.001 -0.001
57 Na 1 9.000 8.996 0.004
58 Na 1 9.000 9.005 -0.005
59 Na 1 9.000 9.001 -0.001
60 Na 1 9.000 9.003 -0.003
61 Na 1 9.000 9.003 -0.003
62 Na 1 9.000 8.999 0.001
63 Na 1 9.000 9.000 -0.000
64 Na 1 9.000 9.005 -0.005
65 Na 1 9.000 9.007 -0.007
66 Na 1 9.000 9.002 -0.002
67 Na 1 9.000 9.006 -0.006
68 Na 1 9.000 9.006 -0.006
69 Na 1 9.000 9.006 -0.006
70 Na 1 9.000 9.004 -0.004
71 Na 1 9.000 9.002 -0.002
72 Na 1 9.000 9.002 -0.002
73 Na 1 9.000 9.000 -0.000
74 Na 1 9.000 9.006 -0.006
75 Na 1 9.000 9.001 -0.001
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.007 -0.007
78 Na 1 9.000 9.003 -0.003
79 Na 1 9.000 9.003 -0.003
80 Na 1 9.000 8.999 0.001
81 Na 1 9.000 9.009 -0.009
82 Na 1 9.000 9.005 -0.005
83 Na 1 9.000 9.009 -0.009
84 Na 1 9.000 9.001 -0.001
85 Na 1 9.000 9.005 -0.005
86 Na 1 9.000 9.005 -0.005
87 Na 1 9.000 9.004 -0.004
88 Na 1 9.000 9.006 -0.006
89 Na 1 9.000 9.007 -0.007
90 Na 1 9.000 9.001 -0.001
91 Na 1 9.000 9.003 -0.003
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.005 -0.005
94 Na 1 9.000 9.005 -0.005
95 Na 1 9.000 9.003 -0.003
96 Na 1 9.000 9.008 -0.008
97 Na 1 9.000 9.000 -0.000
98 Na 1 9.000 9.004 -0.004
99 Na 1 9.000 9.005 -0.005
100 Na 1 9.000 9.002 -0.002
101 Na 1 9.000 9.006 -0.006
102 Na 1 9.000 9.001 -0.001
103 Na 1 9.000 9.004 -0.004
104 Na 1 9.000 9.006 -0.006
105 Na 1 9.000 9.000 -0.000
106 Na 1 9.000 9.008 -0.008
107 Na 1 9.000 9.002 -0.002
108 Na 1 9.000 9.003 -0.003
109 Na 1 9.000 9.007 -0.007
110 Na 1 9.000 9.005 -0.005
111 Na 1 9.000 8.999 0.001
112 Na 1 9.000 9.002 -0.002
113 Na 1 9.000 9.007 -0.007
114 Na 1 9.000 9.006 -0.006
115 Na 1 9.000 9.000 -0.000
116 Na 1 9.000 9.004 -0.004
117 Na 1 9.000 8.999 0.001
118 Na 1 9.000 9.004 -0.004
119 Na 1 9.000 9.002 -0.002
120 Na 1 9.000 9.002 -0.002
121 Na 1 9.000 9.000 0.000
122 Na 1 9.000 9.001 -0.001
123 Na 1 9.000 9.001 -0.001
124 Na 1 9.000 9.003 -0.003
125 Na 1 9.000 9.002 -0.002
126 Na 1 9.000 9.004 -0.004
127 Na 1 9.000 9.000 0.000
128 Na 1 9.000 9.005 -0.005
Total Charge -0.464
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9399934922 0.0600065078
Core density on regular grids: 1151.9948839904 -0.0051160096
Total charge density on r-space grids: 0.0548904982
Total charge density g-space grids: 0.0548904982
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.569057855687788
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na -0.00030739 0.00073785 0.00256730
2 1 Na 0.00413457 0.00381557 -0.00591446
3 1 Na 0.00458061 -0.00313363 0.00192881
4 1 Na 0.00122653 -0.00190880 0.00062359
5 1 Na 0.00507178 -0.00231983 -0.00234489
6 1 Na 0.00176863 -0.00296981 0.00178314
7 1 Na 0.00034539 -0.00331507 -0.00153181
8 1 Na -0.00005067 0.00331211 -0.00278129
9 1 Na 0.00322012 -0.00089144 0.00098241
10 1 Na 0.00236547 0.00091225 -0.00316677
11 1 Na 0.00452065 -0.00240406 -0.00257406
12 1 Na 0.00153719 0.00269335 0.00359055
13 1 Na 0.00070404 -0.00433010 0.00463554
14 1 Na -0.00222264 0.00031003 -0.00203585
15 1 Na 0.00140145 -0.00494367 -0.00012137
16 1 Na 0.00218905 0.00326520 -0.00420289
17 1 Na 0.00076149 -0.00198084 -0.00327984
18 1 Na 0.00297189 -0.00491566 -0.00524542
19 1 Na 0.00384387 -0.00054318 0.00125351
20 1 Na -0.00338874 -0.00149958 0.00509855
21 1 Na 0.00363903 0.00129330 0.00169527
22 1 Na 0.00275007 -0.00000909 0.00342613
23 1 Na 0.00143495 -0.00105338 0.00395130
24 1 Na -0.00101236 0.00031583 -0.00152608
25 1 Na 0.00209818 -0.00006330 -0.00276602
26 1 Na -0.00036805 -0.00309738 0.00187033
27 1 Na 0.00486671 -0.00092040 0.00504792
28 1 Na -0.00426721 -0.00079268 -0.00041251
29 1 Na 0.00234011 0.00233773 0.00328260
30 1 Na -0.00495105 -0.00092258 0.00308902
31 1 Na 0.00130071 0.00267290 -0.00202686
32 1 Na -0.00268124 0.00316782 -0.00282290
33 1 Na 0.00168147 -0.00513768 0.00519889
34 1 Na -0.00276968 0.00127206 -0.00243980
35 1 Na 0.00488860 0.00054387 -0.00291686
36 1 Na -0.00484292 0.00294923 -0.00130525
37 1 Na 0.00304207 -0.00118530 0.00490286
38 1 Na 0.00408842 -0.00459877 0.00410673
39 1 Na -0.00071311 0.00140693 0.00035798
40 1 Na -0.00034842 0.00083375 -0.00203079
41 1 Na -0.00199577 -0.00190357 0.00096502
42 1 Na 0.00485013 0.00211652 -0.00471871
43 1 Na -0.00469102 0.00466699 0.00463344
44 1 Na -0.00324938 -0.00373402 0.00112924
45 1 Na 0.00243548 0.00129450 0.00220583
46 1 Na 0.00217149 0.00461342 0.00077844
47 1 Na 0.00292326 -0.00275296 -0.00212413
48 1 Na -0.00513078 0.00092968 -0.00026309
49 1 Na -0.00043802 0.00114361 0.00401879
50 1 Na 0.00234034 0.00486816 -0.00374995
51 1 Na 0.00303937 0.00014170 0.00109976
52 1 Na -0.00379786 0.00234986 -0.00393380
53 1 Na 0.00359794 0.00101314 -0.00139283
54 1 Na -0.00041150 -0.00080896 -0.00235940
55 1 Na 0.00021859 0.00170430 0.00200557
56 1 Na -0.00011401 0.00124195 -0.00210499
57 1 Na 0.00468351 0.00233940 -0.00380082
58 1 Na -0.00496662 0.00478191 0.00222697
59 1 Na -0.00167455 0.00060567 0.00268457
60 1 Na -0.00393719 0.00423212 0.00319892
61 1 Na 0.00522319 0.00124299 -0.00242043
62 1 Na -0.00531472 0.00219710 -0.00151061
63 1 Na 0.00044881 -0.00179928 0.00295999
64 1 Na -0.00186726 -0.00111493 0.00008070
65 1 Na 0.00146741 -0.00186473 -0.00208301
66 1 Na -0.00094449 -0.00125676 0.00313164
67 1 Na -0.00145796 0.00119452 0.00478739
68 1 Na 0.00422664 0.00097472 -0.00090224
69 1 Na 0.00482114 -0.00243677 -0.00176133
70 1 Na -0.00185370 -0.00408302 0.00177767
71 1 Na 0.00093804 -0.00155617 -0.00142061
72 1 Na 0.00173391 0.00042891 0.00470266
73 1 Na 0.00352751 0.00274265 0.00304075
74 1 Na -0.00354551 0.00014348 -0.00048812
75 1 Na 0.00045571 -0.00374318 0.00423271
76 1 Na -0.00187296 0.00466533 0.00408677
77 1 Na 0.00208527 -0.00198579 -0.00496083
78 1 Na -0.00380656 -0.00091992 -0.00134070
79 1 Na -0.00408612 0.00184517 0.00349342
80 1 Na -0.00212472 0.00290725 0.00522950
81 1 Na 0.00536953 -0.00095171 0.00329943
82 1 Na -0.00417318 -0.00445205 0.00047437
83 1 Na -0.00124771 0.00228882 0.00026882
84 1 Na -0.00436055 -0.00519636 -0.00017567
85 1 Na 0.00179156 0.00323250 -0.00512142
86 1 Na 0.00269313 0.00476604 -0.00303897
87 1 Na 0.00077745 -0.00117645 0.00112086
88 1 Na -0.00028556 -0.00205472 0.00272660
89 1 Na -0.00216003 -0.00450781 0.00220475
90 1 Na 0.00151885 0.00384402 0.00227082
91 1 Na -0.00252277 -0.00034889 0.00311283
92 1 Na -0.00590347 -0.00151101 -0.00113626
93 1 Na 0.00483579 0.00002353 -0.00235897
94 1 Na 0.00145294 0.00150357 0.00171701
95 1 Na 0.00232121 -0.00201033 0.00359552
96 1 Na -0.00314169 -0.00256400 -0.00069962
97 1 Na 0.00103643 0.00401962 -0.00037896
98 1 Na -0.00325812 0.00108903 0.00021472
99 1 Na 0.00126808 0.00296356 0.00024362
100 1 Na 0.00033683 0.00020876 -0.00167542
101 1 Na 0.00379798 -0.00048143 0.00461835
102 1 Na -0.00289330 -0.00164698 0.00234887
103 1 Na -0.00264092 0.00279754 0.00268106
104 1 Na -0.00282986 0.00317974 0.00050455
105 1 Na 0.00037316 -0.00108895 0.00008488
106 1 Na 0.00257574 0.00441958 0.00047749
107 1 Na -0.00129920 -0.00104481 0.00135797
108 1 Na 0.00046954 -0.00189120 -0.00031527
109 1 Na 0.00243060 -0.00022638 0.00124337
110 1 Na 0.00603538 0.00406598 -0.00352940
111 1 Na -0.00191889 -0.00397256 0.00397296
112 1 Na 0.00181954 0.00300789 0.00011572
113 1 Na -0.00144397 -0.00237921 0.00130144
114 1 Na -0.00346392 -0.00030824 -0.00247447
115 1 Na 0.00050038 -0.00284569 -0.00055894
116 1 Na 0.00024310 0.00133924 -0.00126727
117 1 Na 0.00047180 0.00306949 0.00309479
118 1 Na 0.00237049 -0.00022971 -0.00219231
119 1 Na 0.00074202 0.00191914 0.00220084
120 1 Na 0.00201130 -0.00037190 -0.00325288
121 1 Na -0.00400518 0.00421919 0.00333055
122 1 Na 0.00165224 0.00141680 -0.00485887
123 1 Na -0.00062349 0.00093476 0.00134783
124 1 Na -0.00488293 -0.00554536 -0.00217907
125 1 Na 0.00020392 -0.00257413 -0.00303754
126 1 Na -0.00432523 0.00435826 -0.00451253
127 1 Na 0.00197453 -0.00199131 0.00332025
128 1 Na 0.00450160 0.00080222 -0.00255164
SUM OF ATOMIC FORCES 0.03695176 0.01342666 0.03701563 0.05399875
Centre of mass motion (COM): x = 0.0000075500
y = 0.0000088657
z = 0.0000075232
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 45
TIME [fs] = 22.500000
CONSERVED QUANTITY [hartree] = -0.603734966431E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 303.83 270.08
ENERGY DRIFT PER ATOM [K] = 0.295682427798E+02 0.579178103368E+01
POTENTIAL ENERGY[hartree] = -0.603756905786E+04 -0.603757266662E+04
KINETIC ENERGY [hartree] = 0.203314266282E+00 0.203851285423E+00
TEMPERATURE [K] = 337.016 337.906
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4240
Total number of matrix elements: 343440
Average number of particle pairs: 67
Maximum number of particle pairs: 87
Average number of matrix element: 5367
Maximum number of matrix elements: 7047
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4048
Percentage non-zero blocks: 49.03
Average number of blocks per CPU: 64
Maximum number of blocks per CPU: 79
Average number of matrix elements per CPU: 5134
Maximum number of matrix elements per CPU: 6409
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398778652 0.0601221348
Core density on regular grids: 1151.9948816880 -0.0051183120
Total charge density on r-space grids: 0.0550038228
Total charge density g-space grids: 0.0550038228
1 Broy./Diag. 0.10E+00 4.7 0.02015884 -6037.5628516765 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398777466 0.0601222534
Core density on regular grids: 1151.9948816880 -0.0051183120
Total charge density on r-space grids: 0.0550039414
Total charge density g-space grids: 0.0550039414
2 Broy./Diag. 0.10E+00 6.8 0.00015901 -6037.5543250932 8.53E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398769485 0.0601230515
Core density on regular grids: 1151.9948816880 -0.0051183120
Total charge density on r-space grids: 0.0550047395
Total charge density g-space grids: 0.0550047395
3 Broy./Diag. 0.10E+00 7.7 0.00102422 -6037.5595521759 -5.23E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398767776 0.0601232224
Core density on regular grids: 1151.9948816880 -0.0051183120
Total charge density on r-space grids: 0.0550049104
Total charge density g-space grids: 0.0550049104
4 Broy./Diag. 0.10E+00 8.1 0.00022502 -6037.5628486306 -3.30E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398765989 0.0601234011
Core density on regular grids: 1151.9948816880 -0.0051183120
Total charge density on r-space grids: 0.0550050891
Total charge density g-space grids: 0.0550050891
5 Broy./Diag. 0.10E+00 8.7 0.00028765 -6037.5648650892 -2.02E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398766421 0.0601233579
Core density on regular grids: 1151.9948816880 -0.0051183120
Total charge density on r-space grids: 0.0550050459
Total charge density g-space grids: 0.0550050459
6 Broy./Diag. 0.10E+00 9.5 0.00015047 -6037.5657242531 -8.59E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398767544 0.0601232456
Core density on regular grids: 1151.9948816880 -0.0051183120
Total charge density on r-space grids: 0.0550049336
Total charge density g-space grids: 0.0550049336
7 Broy./Diag. 0.10E+00 10.4 0.00033877 -6037.5660103867 -2.86E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398767541 0.0601232459
Core density on regular grids: 1151.9948816880 -0.0051183120
Total charge density on r-space grids: 0.0550049339
Total charge density g-space grids: 0.0550049339
8 Broy./Diag. 0.10E+00 11.5 0.00002915 -6037.5667551224 -7.45E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398767460 0.0601232540
Core density on regular grids: 1151.9948816880 -0.0051183120
Total charge density on r-space grids: 0.0550049420
Total charge density g-space grids: 0.0550049420
9 Broy./Diag. 0.10E+00 12.8 0.00010895 -6037.5669995371 -2.44E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398767447 0.0601232553
Core density on regular grids: 1151.9948816880 -0.0051183120
Total charge density on r-space grids: 0.0550049433
Total charge density g-space grids: 0.0550049433
10 Broy./Diag. 0.10E+00 14.2 0.00000707 -6037.5672007532 -2.01E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398767390 0.0601232610
Core density on regular grids: 1151.9948816880 -0.0051183120
Total charge density on r-space grids: 0.0550049490
Total charge density g-space grids: 0.0550049490
11 Broy./Diag. 0.10E+00 14.2 0.00003158 -6037.5671900021 1.08E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398767392 0.0601232608
Core density on regular grids: 1151.9948816880 -0.0051183120
Total charge density on r-space grids: 0.0550049487
Total charge density g-space grids: 0.0550049487
12 Broy./Diag. 0.10E+00 14.2 0.00000699 -6037.5671605408 2.95E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398767399 0.0601232601
Core density on regular grids: 1151.9948816880 -0.0051183120
Total charge density on r-space grids: 0.0550049481
Total charge density g-space grids: 0.0550049481
13 Broy./Diag. 0.10E+00 14.2 0.00000759 -6037.5671348945 2.56E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398767413 0.0601232587
Core density on regular grids: 1151.9948816880 -0.0051183120
Total charge density on r-space grids: 0.0550049467
Total charge density g-space grids: 0.0550049467
14 Broy./Diag. 0.10E+00 14.2 0.00000712 -6037.5671115617 2.33E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398767422 0.0601232578
Core density on regular grids: 1151.9948816880 -0.0051183120
Total charge density on r-space grids: 0.0550049458
Total charge density g-space grids: 0.0550049458
15 Broy./Diag. 0.10E+00 14.2 0.00000553 -6037.5670892548 2.23E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398767418 0.0601232582
Core density on regular grids: 1151.9948816880 -0.0051183120
Total charge density on r-space grids: 0.0550049462
Total charge density g-space grids: 0.0550049462
16 Broy./Diag. 0.10E+00 14.2 0.00000132 -6037.5670761142 1.31E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398767407 0.0601232593
Core density on regular grids: 1151.9948816880 -0.0051183120
Total charge density on r-space grids: 0.0550049473
Total charge density g-space grids: 0.0550049473
17 Broy./Diag. 0.10E+00 14.2 0.00000275 -6037.5670746159 1.50E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398767407 0.0601232593
Core density on regular grids: 1151.9948816880 -0.0051183120
Total charge density on r-space grids: 0.0550049473
Total charge density g-space grids: 0.0550049473
18 Broy./Diag. 0.10E+00 14.2 0.00000024 -6037.5670686070 6.01E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398767407 0.0601232593
Core density on regular grids: 1151.9948816880 -0.0051183120
Total charge density on r-space grids: 0.0550049473
Total charge density g-space grids: 0.0550049473
19 Broy./Diag. 0.10E+00 14.2 0.00000087 -6037.5670655310 3.08E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398767407 0.0601232593
Core density on regular grids: 1151.9948816880 -0.0051183120
Total charge density on r-space grids: 0.0550049473
Total charge density g-space grids: 0.0550049473
20 Broy./Diag. 0.10E+00 14.2 0.00000031 -6037.5670621425 3.39E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398767408 0.0601232592
Core density on regular grids: 1151.9948816880 -0.0051183120
Total charge density on r-space grids: 0.0550049472
Total charge density g-space grids: 0.0550049472
21 Broy./Diag. 0.10E+00 14.2 0.00000034 -6037.5670613059 8.37E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398767408 0.0601232592
Core density on regular grids: 1151.9948816880 -0.0051183120
Total charge density on r-space grids: 0.0550049472
Total charge density g-space grids: 0.0550049472
22 Broy./Diag. 0.10E+00 14.2 0.00000020 -6037.5670613047 1.21E-09
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398767408 0.0601232592
Core density on regular grids: 1151.9948816880 -0.0051183120
Total charge density on r-space grids: 0.0550049472
Total charge density g-space grids: 0.0550049472
23 Broy./Diag. 0.10E+00 14.2 0.00000012 -6037.5670619260 -6.21E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398767408 0.0601232592
Core density on regular grids: 1151.9948816880 -0.0051183120
Total charge density on r-space grids: 0.0550049472
Total charge density g-space grids: 0.0550049472
24 Broy./Diag. 0.10E+00 14.2 0.00000004 -6037.5670621459 -2.20E-07
*** SCF run converged in 24 steps ***
Electronic density on regular grids: -1151.9398767408 0.0601232592
Core density on regular grids: 1151.9948816880 -0.0051183120
Total charge density on r-space grids: 0.0550049472
Total charge density g-space grids: 0.0550049472
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.83160045417299
Hartree energy: 3418.72062507508508
Exchange-correlation energy: -901.47014796786004
Electronic entropic energy: -0.01839482153114
Fermi energy: 0.04177220305772
Total energy: -6037.56706214585211
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 9.000832 -0.000832
2 Na 1 8.989010 0.010990
3 Na 1 9.001103 -0.001103
4 Na 1 9.003816 -0.003816
5 Na 1 8.989603 0.010397
6 Na 1 8.992674 0.007326
7 Na 1 8.979314 0.020686
8 Na 1 8.987440 0.012560
9 Na 1 9.010066 -0.010066
10 Na 1 8.981126 0.018874
11 Na 1 8.994058 0.005942
12 Na 1 9.002364 -0.002364
13 Na 1 9.000322 -0.000322
14 Na 1 9.007696 -0.007696
15 Na 1 8.990365 0.009635
16 Na 1 8.974332 0.025668
17 Na 1 8.995533 0.004467
18 Na 1 9.002699 -0.002699
19 Na 1 9.023715 -0.023715
20 Na 1 9.007641 -0.007641
21 Na 1 8.979209 0.020791
22 Na 1 8.999554 0.000446
23 Na 1 8.991805 0.008195
24 Na 1 8.972644 0.027356
25 Na 1 9.002713 -0.002713
26 Na 1 8.977980 0.022020
27 Na 1 9.010529 -0.010529
28 Na 1 8.990485 0.009515
29 Na 1 9.008620 -0.008620
30 Na 1 8.989969 0.010031
31 Na 1 8.995144 0.004856
32 Na 1 9.005202 -0.005202
33 Na 1 8.994147 0.005853
34 Na 1 9.007669 -0.007669
35 Na 1 9.008234 -0.008234
36 Na 1 9.004869 -0.004869
37 Na 1 9.018247 -0.018247
38 Na 1 9.010372 -0.010372
39 Na 1 9.022053 -0.022053
40 Na 1 8.986311 0.013689
41 Na 1 9.015423 -0.015423
42 Na 1 9.001054 -0.001054
43 Na 1 9.007111 -0.007111
44 Na 1 8.995263 0.004737
45 Na 1 8.985708 0.014292
46 Na 1 9.001012 -0.001012
47 Na 1 9.001718 -0.001718
48 Na 1 9.010912 -0.010912
49 Na 1 9.017870 -0.017870
50 Na 1 8.999510 0.000490
51 Na 1 9.011773 -0.011773
52 Na 1 9.009458 -0.009458
53 Na 1 8.996870 0.003130
54 Na 1 9.016487 -0.016487
55 Na 1 8.991609 0.008391
56 Na 1 9.009241 -0.009241
57 Na 1 9.016147 -0.016147
58 Na 1 8.984992 0.015008
59 Na 1 9.008992 -0.008992
60 Na 1 8.995843 0.004157
61 Na 1 8.989603 0.010397
62 Na 1 8.992585 0.007415
63 Na 1 9.007862 -0.007862
64 Na 1 9.006050 -0.006050
65 Na 1 8.994343 0.005657
66 Na 1 9.000697 -0.000697
67 Na 1 8.996619 0.003381
68 Na 1 8.996982 0.003018
69 Na 1 9.004043 -0.004043
70 Na 1 8.984747 0.015253
71 Na 1 8.987623 0.012377
72 Na 1 9.015958 -0.015958
73 Na 1 9.004504 -0.004504
74 Na 1 8.999928 0.000072
75 Na 1 9.006313 -0.006313
76 Na 1 8.976701 0.023299
77 Na 1 9.002938 -0.002938
78 Na 1 8.984405 0.015595
79 Na 1 9.013497 -0.013497
80 Na 1 9.010288 -0.010288
81 Na 1 8.979929 0.020071
82 Na 1 8.998238 0.001762
83 Na 1 9.004575 -0.004575
84 Na 1 9.002465 -0.002465
85 Na 1 9.004809 -0.004809
86 Na 1 8.995983 0.004017
87 Na 1 8.984279 0.015721
88 Na 1 9.003035 -0.003035
89 Na 1 9.001064 -0.001064
90 Na 1 8.998186 0.001814
91 Na 1 9.006524 -0.006524
92 Na 1 9.010413 -0.010413
93 Na 1 8.983311 0.016689
94 Na 1 9.007153 -0.007153
95 Na 1 9.001696 -0.001696
96 Na 1 9.003402 -0.003402
97 Na 1 8.990133 0.009867
98 Na 1 9.021999 -0.021999
99 Na 1 8.990944 0.009056
100 Na 1 9.015291 -0.015291
101 Na 1 8.999904 0.000096
102 Na 1 8.986526 0.013474
103 Na 1 8.988066 0.011934
104 Na 1 9.014346 -0.014346
105 Na 1 8.987452 0.012548
106 Na 1 8.985071 0.014929
107 Na 1 8.992765 0.007235
108 Na 1 9.008413 -0.008413
109 Na 1 9.014183 -0.014183
110 Na 1 9.019472 -0.019472
111 Na 1 9.012029 -0.012029
112 Na 1 9.003231 -0.003231
113 Na 1 9.002389 -0.002389
114 Na 1 8.981813 0.018187
115 Na 1 8.999885 0.000115
116 Na 1 8.975057 0.024943
117 Na 1 9.012058 -0.012058
118 Na 1 8.997003 0.002997
119 Na 1 8.994206 0.005794
120 Na 1 9.012198 -0.012198
121 Na 1 9.005966 -0.005966
122 Na 1 9.002647 -0.002647
123 Na 1 9.017394 -0.017394
124 Na 1 9.009094 -0.009094
125 Na 1 9.008958 -0.008958
126 Na 1 9.003288 -0.003288
127 Na 1 9.003649 -0.003649
128 Na 1 8.997360 0.002640
# Total charge 1152.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.007 -0.007
2 Na 1 9.000 9.002 -0.002
3 Na 1 9.000 9.003 -0.003
4 Na 1 9.000 9.003 -0.003
5 Na 1 9.000 9.007 -0.007
6 Na 1 9.000 9.003 -0.003
7 Na 1 9.000 9.009 -0.009
8 Na 1 9.000 9.002 -0.002
9 Na 1 9.000 9.006 -0.006
10 Na 1 9.000 9.004 -0.004
11 Na 1 9.000 8.998 0.002
12 Na 1 9.000 9.001 -0.001
13 Na 1 9.000 9.003 -0.003
14 Na 1 9.000 9.007 -0.007
15 Na 1 9.000 9.001 -0.001
16 Na 1 9.000 9.003 -0.003
17 Na 1 9.000 9.008 -0.008
18 Na 1 9.000 9.002 -0.002
19 Na 1 9.000 9.004 -0.004
20 Na 1 9.000 9.003 -0.003
21 Na 1 9.000 9.001 -0.001
22 Na 1 9.000 9.007 -0.007
23 Na 1 9.000 9.010 -0.010
24 Na 1 9.000 9.001 -0.001
25 Na 1 9.000 9.005 -0.005
26 Na 1 9.000 9.000 -0.000
27 Na 1 9.000 9.005 -0.005
28 Na 1 9.000 9.006 -0.006
29 Na 1 9.000 9.004 -0.004
30 Na 1 9.000 9.007 -0.007
31 Na 1 9.000 9.006 -0.006
32 Na 1 9.000 9.004 -0.004
33 Na 1 9.000 9.006 -0.006
34 Na 1 9.000 9.008 -0.008
35 Na 1 9.000 9.007 -0.007
36 Na 1 9.000 9.002 -0.002
37 Na 1 9.000 9.006 -0.006
38 Na 1 9.000 9.004 -0.004
39 Na 1 9.000 9.001 -0.001
40 Na 1 9.000 9.005 -0.005
41 Na 1 9.000 9.004 -0.004
42 Na 1 9.000 9.002 -0.002
43 Na 1 9.000 9.001 -0.001
44 Na 1 9.000 9.002 -0.002
45 Na 1 9.000 9.004 -0.004
46 Na 1 9.000 9.004 -0.004
47 Na 1 9.000 9.002 -0.002
48 Na 1 9.000 9.001 -0.001
49 Na 1 9.000 9.007 -0.007
50 Na 1 9.000 9.003 -0.003
51 Na 1 9.000 9.001 -0.001
52 Na 1 9.000 9.005 -0.005
53 Na 1 9.000 9.003 -0.003
54 Na 1 9.000 9.006 -0.006
55 Na 1 9.000 9.004 -0.004
56 Na 1 9.000 9.001 -0.001
57 Na 1 9.000 8.996 0.004
58 Na 1 9.000 9.005 -0.005
59 Na 1 9.000 9.001 -0.001
60 Na 1 9.000 9.003 -0.003
61 Na 1 9.000 9.003 -0.003
62 Na 1 9.000 8.999 0.001
63 Na 1 9.000 9.000 -0.000
64 Na 1 9.000 9.005 -0.005
65 Na 1 9.000 9.008 -0.008
66 Na 1 9.000 9.002 -0.002
67 Na 1 9.000 9.005 -0.005
68 Na 1 9.000 9.006 -0.006
69 Na 1 9.000 9.006 -0.006
70 Na 1 9.000 9.004 -0.004
71 Na 1 9.000 9.002 -0.002
72 Na 1 9.000 9.002 -0.002
73 Na 1 9.000 9.000 0.000
74 Na 1 9.000 9.006 -0.006
75 Na 1 9.000 9.001 -0.001
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.007 -0.007
78 Na 1 9.000 9.003 -0.003
79 Na 1 9.000 9.003 -0.003
80 Na 1 9.000 8.999 0.001
81 Na 1 9.000 9.009 -0.009
82 Na 1 9.000 9.005 -0.005
83 Na 1 9.000 9.009 -0.009
84 Na 1 9.000 9.001 -0.001
85 Na 1 9.000 9.005 -0.005
86 Na 1 9.000 9.005 -0.005
87 Na 1 9.000 9.004 -0.004
88 Na 1 9.000 9.006 -0.006
89 Na 1 9.000 9.007 -0.007
90 Na 1 9.000 9.001 -0.001
91 Na 1 9.000 9.003 -0.003
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.004 -0.004
94 Na 1 9.000 9.005 -0.005
95 Na 1 9.000 9.003 -0.003
96 Na 1 9.000 9.008 -0.008
97 Na 1 9.000 9.000 -0.000
98 Na 1 9.000 9.004 -0.004
99 Na 1 9.000 9.005 -0.005
100 Na 1 9.000 9.002 -0.002
101 Na 1 9.000 9.006 -0.006
102 Na 1 9.000 9.001 -0.001
103 Na 1 9.000 9.004 -0.004
104 Na 1 9.000 9.006 -0.006
105 Na 1 9.000 9.000 0.000
106 Na 1 9.000 9.008 -0.008
107 Na 1 9.000 9.002 -0.002
108 Na 1 9.000 9.002 -0.002
109 Na 1 9.000 9.007 -0.007
110 Na 1 9.000 9.005 -0.005
111 Na 1 9.000 8.999 0.001
112 Na 1 9.000 9.002 -0.002
113 Na 1 9.000 9.007 -0.007
114 Na 1 9.000 9.006 -0.006
115 Na 1 9.000 9.001 -0.001
116 Na 1 9.000 9.004 -0.004
117 Na 1 9.000 8.999 0.001
118 Na 1 9.000 9.004 -0.004
119 Na 1 9.000 9.002 -0.002
120 Na 1 9.000 9.002 -0.002
121 Na 1 9.000 9.000 0.000
122 Na 1 9.000 9.002 -0.002
123 Na 1 9.000 9.001 -0.001
124 Na 1 9.000 9.003 -0.003
125 Na 1 9.000 9.002 -0.002
126 Na 1 9.000 9.004 -0.004
127 Na 1 9.000 8.999 0.001
128 Na 1 9.000 9.005 -0.005
Total Charge -0.464
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398767408 0.0601232592
Core density on regular grids: 1151.9948816880 -0.0051183120
Total charge density on r-space grids: 0.0550049472
Total charge density g-space grids: 0.0550049472
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.567062496250401
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na -0.00083184 0.00111334 0.00275411
2 1 Na 0.00383713 0.00402271 -0.00560207
3 1 Na 0.00474430 -0.00290565 0.00231315
4 1 Na 0.00048650 -0.00133890 0.00025277
5 1 Na 0.00433007 -0.00198083 -0.00243844
6 1 Na 0.00147900 -0.00268482 0.00123865
7 1 Na 0.00018895 -0.00308453 -0.00187817
8 1 Na 0.00053559 0.00366569 -0.00247696
9 1 Na 0.00381266 -0.00133859 0.00140133
10 1 Na 0.00248751 0.00115758 -0.00290451
11 1 Na 0.00473395 -0.00301343 -0.00231396
12 1 Na 0.00118665 0.00282398 0.00310806
13 1 Na 0.00043492 -0.00457558 0.00511058
14 1 Na -0.00158151 0.00063438 -0.00275314
15 1 Na 0.00148953 0.00383837 -0.00019154
16 1 Na 0.00150516 0.00298680 -0.00427545
17 1 Na 0.00093274 -0.00148920 -0.00370130
18 1 Na 0.00319965 -0.00520891 -0.00549936
19 1 Na 0.00357863 -0.00071834 0.00142796
20 1 Na -0.00309799 -0.00081330 0.00491169
21 1 Na 0.00339082 0.00107924 0.00091510
22 1 Na 0.00327092 -0.00019195 0.00369488
23 1 Na 0.00082661 -0.00116043 0.00420142
24 1 Na -0.00007372 0.00047114 -0.00163216
25 1 Na 0.00242437 -0.00045966 -0.00253340
26 1 Na -0.00095639 -0.00344186 0.00142680
27 1 Na 0.00453086 -0.00032612 0.00473915
28 1 Na -0.00446156 -0.00096114 -0.00059317
29 1 Na 0.00291824 0.00217801 0.00302576
30 1 Na -0.00450003 -0.00109150 0.00324359
31 1 Na 0.00151748 0.00224971 -0.00137829
32 1 Na -0.00236757 0.00294910 -0.00314961
33 1 Na 0.00157294 -0.00551180 0.00430225
34 1 Na -0.00294030 0.00159336 -0.00212662
35 1 Na 0.00415280 0.00018184 -0.00258769
36 1 Na -0.00438041 0.00330065 -0.00145605
37 1 Na 0.00367788 -0.00157256 0.00514342
38 1 Na 0.00448571 -0.00565626 0.00390870
39 1 Na -0.00091012 0.00157213 0.00020107
40 1 Na 0.00004007 0.00075230 -0.00209051
41 1 Na -0.00227570 -0.00211876 0.00147063
42 1 Na 0.00493925 0.00288159 -0.00411384
43 1 Na -0.00442555 -0.00595567 0.00485686
44 1 Na -0.00341308 -0.00350602 0.00097282
45 1 Na 0.00303291 0.00187054 0.00205404
46 1 Na 0.00241048 0.00484477 0.00118862
47 1 Na 0.00263944 -0.00290097 -0.00141182
48 1 Na 0.00410135 0.00036095 -0.00048299
49 1 Na 0.00015455 0.00132625 0.00420726
50 1 Na 0.00206340 0.00510212 -0.00396438
51 1 Na 0.00274367 -0.00004060 0.00089507
52 1 Na -0.00470328 0.00156727 -0.00490607
53 1 Na 0.00346196 0.00021989 -0.00181128
54 1 Na -0.00063211 -0.00100513 -0.00246319
55 1 Na 0.00076219 0.00187439 0.00257721
56 1 Na 0.00021000 0.00162290 -0.00195755
57 1 Na 0.00414892 0.00215610 -0.00349754
58 1 Na -0.00572174 0.00507670 0.00175694
59 1 Na -0.00182999 0.00042956 0.00220105
60 1 Na -0.00415140 0.00447837 0.00338765
61 1 Na -0.00490854 0.00098659 -0.00291727
62 1 Na 0.00420269 0.00259688 -0.00169243
63 1 Na 0.00063613 -0.00196567 0.00317479
64 1 Na -0.00221750 -0.00083021 -0.00024500
65 1 Na 0.00183655 -0.00227673 -0.00149629
66 1 Na -0.00113497 -0.00094903 0.00268486
67 1 Na -0.00071969 0.00084644 0.00474423
68 1 Na 0.00374668 0.00061569 -0.00151119
69 1 Na 0.00460951 -0.00257230 -0.00199707
70 1 Na -0.00225621 -0.00432822 0.00266484
71 1 Na 0.00078650 -0.00126928 -0.00260298
72 1 Na 0.00166079 0.00088446 0.00498686
73 1 Na 0.00344547 0.00329747 0.00268267
74 1 Na -0.00328568 -0.00039924 -0.00013410
75 1 Na 0.00085295 -0.00346091 -0.00550509
76 1 Na -0.00152058 -0.00464017 0.00436167
77 1 Na 0.00144457 -0.00142496 0.00397187
78 1 Na -0.00349795 -0.00109796 -0.00081275
79 1 Na -0.00428134 0.00208918 -0.00642294
80 1 Na -0.00231029 0.00208508 0.00544656
81 1 Na 0.00548980 -0.00134392 0.00258390
82 1 Na -0.00340609 -0.00457502 0.00086202
83 1 Na -0.00110209 0.00289301 0.00009840
84 1 Na -0.00409712 -0.00564116 -0.00056751
85 1 Na 0.00221540 0.00331447 -0.00489526
86 1 Na 0.00276686 0.00439087 -0.00254691
87 1 Na 0.00063805 -0.00172606 0.00097259
88 1 Na -0.00060757 -0.00170583 0.00247639
89 1 Na -0.00280099 -0.00509756 0.00264159
90 1 Na 0.00168886 0.00361601 0.00244314
91 1 Na -0.00228367 -0.00052771 0.00348635
92 1 Na -0.00615407 -0.00164539 -0.00135359
93 1 Na 0.00505459 0.00008487 -0.00159502
94 1 Na 0.00166525 0.00130978 0.00105556
95 1 Na 0.00266023 -0.00218597 0.00317727
96 1 Na -0.00333629 -0.00275805 -0.00054370
97 1 Na 0.00068374 0.00374948 0.00021522
98 1 Na -0.00343945 0.00082658 0.00057886
99 1 Na 0.00107121 0.00270672 0.00007851
100 1 Na 0.00020009 0.00059023 -0.00182883
101 1 Na 0.00422573 -0.00013353 0.00484250
102 1 Na -0.00333032 -0.00130471 0.00255960
103 1 Na -0.00279029 0.00321653 0.00289008
104 1 Na -0.00302909 0.00332851 0.00029268
105 1 Na -0.00094124 -0.00150408 0.00032728
106 1 Na 0.00316328 0.00423990 -0.00010357
107 1 Na -0.00163638 -0.00031716 0.00087475
108 1 Na 0.00101748 -0.00264139 0.00024107
109 1 Na 0.00232045 -0.00034058 0.00087980
110 1 Na 0.00542619 0.00428812 -0.00406372
111 1 Na -0.00237844 -0.00349661 0.00415210
112 1 Na 0.00141844 0.00267350 -0.00029764
113 1 Na -0.00043061 -0.00206926 0.00153705
114 1 Na -0.00365128 0.00023924 -0.00325262
115 1 Na 0.00141955 -0.00330600 0.00026619
116 1 Na -0.00009497 0.00113438 -0.00076726
117 1 Na 0.00031457 0.00243364 0.00327071
118 1 Na 0.00208891 -0.00055956 -0.00232797
119 1 Na 0.00060088 0.00163042 0.00281319
120 1 Na 0.00150080 -0.00000127 -0.00334015
121 1 Na -0.00417643 0.00441166 0.00315056
122 1 Na 0.00150340 0.00178521 -0.00505873
123 1 Na -0.00078759 0.00127801 0.00152696
124 1 Na -0.00500004 0.00434689 -0.00186114
125 1 Na 0.00061591 -0.00271514 -0.00286545
126 1 Na -0.00505021 0.00467573 -0.00519465
127 1 Na 0.00273679 -0.00137182 0.00408113
128 1 Na 0.00433476 0.00099859 -0.00266404
SUM OF ATOMIC FORCES 0.04257158 0.01071093 0.02532645 0.05068030
Centre of mass motion (COM): x = 0.0000077082
y = 0.0000089181
z = 0.0000076483
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 46
TIME [fs] = 23.000000
CONSERVED QUANTITY [hartree] = -0.603734797854E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 303.84 270.81
ENERGY DRIFT PER ATOM [K] = 0.337270392606E+02 0.639906925601E+01
POTENTIAL ENERGY[hartree] = -0.603756706250E+04 -0.603757254479E+04
KINETIC ENERGY [hartree] = 0.203282503273E+00 0.203838920593E+00
TEMPERATURE [K] = 336.963 337.885
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4244
Total number of matrix elements: 343764
Average number of particle pairs: 67
Maximum number of particle pairs: 87
Average number of matrix element: 5372
Maximum number of matrix elements: 7047
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4052
Percentage non-zero blocks: 49.08
Average number of blocks per CPU: 64
Maximum number of blocks per CPU: 79
Average number of matrix elements per CPU: 5139
Maximum number of matrix elements per CPU: 6409
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398038045 0.0601961955
Core density on regular grids: 1151.9948812712 -0.0051187288
Total charge density on r-space grids: 0.0550774667
Total charge density g-space grids: 0.0550774667
1 Broy./Diag. 0.10E+00 4.7 0.02189498 -6037.5582305754 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398036335 0.0601963665
Core density on regular grids: 1151.9948812712 -0.0051187288
Total charge density on r-space grids: 0.0550776378
Total charge density g-space grids: 0.0550776378
2 Broy./Diag. 0.10E+00 6.8 0.00019208 -6037.5862525198 -2.80E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398025310 0.0601974690
Core density on regular grids: 1151.9948812712 -0.0051187288
Total charge density on r-space grids: 0.0550787402
Total charge density g-space grids: 0.0550787402
3 Broy./Diag. 0.10E+00 7.7 0.00115438 -6037.5730794174 1.32E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398022274 0.0601977726
Core density on regular grids: 1151.9948812712 -0.0051187288
Total charge density on r-space grids: 0.0550790438
Total charge density g-space grids: 0.0550790438
4 Broy./Diag. 0.10E+00 8.1 0.00030745 -6037.5656437744 7.44E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398018933 0.0601981067
Core density on regular grids: 1151.9948812712 -0.0051187288
Total charge density on r-space grids: 0.0550793779
Total charge density g-space grids: 0.0550793779
5 Broy./Diag. 0.10E+00 8.7 0.00036986 -6037.5614168159 4.23E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398019158 0.0601980842
Core density on regular grids: 1151.9948812712 -0.0051187288
Total charge density on r-space grids: 0.0550793554
Total charge density g-space grids: 0.0550793554
6 Broy./Diag. 0.10E+00 9.5 0.00013006 -6037.5610563709 3.60E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398020000 0.0601980000
Core density on regular grids: 1151.9948812712 -0.0051187288
Total charge density on r-space grids: 0.0550792712
Total charge density g-space grids: 0.0550792712
7 Broy./Diag. 0.10E+00 10.4 0.00028319 -6037.5633165983 -2.26E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398020185 0.0601979815
Core density on regular grids: 1151.9948812712 -0.0051187288
Total charge density on r-space grids: 0.0550792528
Total charge density g-space grids: 0.0550792528
8 Broy./Diag. 0.10E+00 11.5 0.00003362 -6037.5641116952 -7.95E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398020729 0.0601979271
Core density on regular grids: 1151.9948812712 -0.0051187288
Total charge density on r-space grids: 0.0550791983
Total charge density g-space grids: 0.0550791983
9 Broy./Diag. 0.10E+00 12.8 0.00010830 -6037.5641616561 -5.00E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398020711 0.0601979289
Core density on regular grids: 1151.9948812712 -0.0051187288
Total charge density on r-space grids: 0.0550792001
Total charge density g-space grids: 0.0550792001
10 Broy./Diag. 0.10E+00 14.2 0.00001348 -6037.5642826276 -1.21E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398020639 0.0601979361
Core density on regular grids: 1151.9948812712 -0.0051187288
Total charge density on r-space grids: 0.0550792073
Total charge density g-space grids: 0.0550792073
11 Broy./Diag. 0.10E+00 14.2 0.00002612 -6037.5641972790 8.53E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398020544 0.0601979456
Core density on regular grids: 1151.9948812712 -0.0051187288
Total charge density on r-space grids: 0.0550792168
Total charge density g-space grids: 0.0550792168
12 Broy./Diag. 0.10E+00 14.2 0.00001508 -6037.5641711732 2.61E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398020490 0.0601979510
Core density on regular grids: 1151.9948812712 -0.0051187288
Total charge density on r-space grids: 0.0550792222
Total charge density g-space grids: 0.0550792222
13 Broy./Diag. 0.10E+00 14.2 0.00001055 -6037.5641524366 1.87E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398020514 0.0601979486
Core density on regular grids: 1151.9948812712 -0.0051187288
Total charge density on r-space grids: 0.0550792198
Total charge density g-space grids: 0.0550792198
14 Broy./Diag. 0.10E+00 14.2 0.00000766 -6037.5641740288 -2.16E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398020548 0.0601979452
Core density on regular grids: 1151.9948812712 -0.0051187288
Total charge density on r-space grids: 0.0550792164
Total charge density g-space grids: 0.0550792164
15 Broy./Diag. 0.10E+00 14.2 0.00000922 -6037.5642056058 -3.16E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398020548 0.0601979452
Core density on regular grids: 1151.9948812712 -0.0051187288
Total charge density on r-space grids: 0.0550792164
Total charge density g-space grids: 0.0550792164
16 Broy./Diag. 0.10E+00 14.3 0.00000129 -6037.5641958999 9.71E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398020545 0.0601979455
Core density on regular grids: 1151.9948812712 -0.0051187288
Total charge density on r-space grids: 0.0550792167
Total charge density g-space grids: 0.0550792167
17 Broy./Diag. 0.10E+00 14.2 0.00000487 -6037.5641616449 3.43E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398020544 0.0601979456
Core density on regular grids: 1151.9948812712 -0.0051187288
Total charge density on r-space grids: 0.0550792168
Total charge density g-space grids: 0.0550792168
18 Broy./Diag. 0.10E+00 14.2 0.00000025 -6037.5641481238 1.35E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398020538 0.0601979462
Core density on regular grids: 1151.9948812712 -0.0051187288
Total charge density on r-space grids: 0.0550792175
Total charge density g-space grids: 0.0550792175
19 Broy./Diag. 0.10E+00 14.2 0.00000115 -6037.5641510611 -2.94E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398020538 0.0601979462
Core density on regular grids: 1151.9948812712 -0.0051187288
Total charge density on r-space grids: 0.0550792174
Total charge density g-space grids: 0.0550792175
20 Broy./Diag. 0.10E+00 14.2 0.00000033 -6037.5641513319 -2.71E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398020538 0.0601979462
Core density on regular grids: 1151.9948812712 -0.0051187288
Total charge density on r-space grids: 0.0550792174
Total charge density g-space grids: 0.0550792174
21 Broy./Diag. 0.10E+00 14.2 0.00000042 -6037.5641530485 -1.72E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398020540 0.0601979460
Core density on regular grids: 1151.9948812712 -0.0051187288
Total charge density on r-space grids: 0.0550792172
Total charge density g-space grids: 0.0550792172
22 Broy./Diag. 0.10E+00 14.2 0.00000026 -6037.5641533465 -2.98E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398020541 0.0601979459
Core density on regular grids: 1151.9948812712 -0.0051187288
Total charge density on r-space grids: 0.0550792171
Total charge density g-space grids: 0.0550792171
23 Broy./Diag. 0.10E+00 14.2 0.00000018 -6037.5641536066 -2.60E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398020541 0.0601979459
Core density on regular grids: 1151.9948812712 -0.0051187288
Total charge density on r-space grids: 0.0550792172
Total charge density g-space grids: 0.0550792172
24 Broy./Diag. 0.10E+00 14.2 0.00000006 -6037.5641535004 1.06E-07
*** SCF run converged in 24 steps ***
Electronic density on regular grids: -1151.9398020541 0.0601979459
Core density on regular grids: 1151.9948812712 -0.0051187288
Total charge density on r-space grids: 0.0550792172
Total charge density g-space grids: 0.0550792172
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.84028580326139
Hartree energy: 3418.71643402932568
Exchange-correlation energy: -901.47180035414374
Electronic entropic energy: -0.01832809327865
Fermi energy: 0.04173734864417
Total energy: -6037.56415350038333
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 9.006973 -0.006973
2 Na 1 8.990013 0.009987
3 Na 1 9.001051 -0.001051
4 Na 1 9.004433 -0.004433
5 Na 1 8.990285 0.009715
6 Na 1 8.992111 0.007889
7 Na 1 8.985404 0.014596
8 Na 1 8.985179 0.014821
9 Na 1 9.008719 -0.008719
10 Na 1 8.982471 0.017529
11 Na 1 8.990041 0.009959
12 Na 1 9.003114 -0.003114
13 Na 1 9.000460 -0.000460
14 Na 1 9.006803 -0.006803
15 Na 1 8.991479 0.008521
16 Na 1 8.978784 0.021216
17 Na 1 9.005629 -0.005629
18 Na 1 9.001552 -0.001552
19 Na 1 9.024783 -0.024783
20 Na 1 9.008216 -0.008216
21 Na 1 8.980454 0.019546
22 Na 1 8.995400 0.004600
23 Na 1 8.997998 0.002002
24 Na 1 8.962205 0.037795
25 Na 1 9.009562 -0.009562
26 Na 1 8.979351 0.020649
27 Na 1 9.011308 -0.011308
28 Na 1 8.991521 0.008479
29 Na 1 9.015443 -0.015443
30 Na 1 8.980034 0.019966
31 Na 1 9.003435 -0.003435
32 Na 1 8.997152 0.002848
33 Na 1 8.995143 0.004857
34 Na 1 8.997825 0.002175
35 Na 1 9.010423 -0.010423
36 Na 1 9.007076 -0.007076
37 Na 1 9.019066 -0.019066
38 Na 1 9.010945 -0.010945
39 Na 1 9.023922 -0.023922
40 Na 1 8.988577 0.011423
41 Na 1 9.015878 -0.015878
42 Na 1 9.001515 -0.001515
43 Na 1 9.009768 -0.009768
44 Na 1 9.000563 -0.000563
45 Na 1 8.985336 0.014664
46 Na 1 9.004977 -0.004977
47 Na 1 8.998774 0.001226
48 Na 1 9.011477 -0.011477
49 Na 1 9.014281 -0.014281
50 Na 1 9.001036 -0.001036
51 Na 1 9.001113 -0.001113
52 Na 1 9.015041 -0.015041
53 Na 1 8.997129 0.002871
54 Na 1 9.018564 -0.018564
55 Na 1 8.992959 0.007041
56 Na 1 9.009551 -0.009551
57 Na 1 9.017903 -0.017903
58 Na 1 8.983390 0.016610
59 Na 1 9.010746 -0.010746
60 Na 1 9.002345 -0.002345
61 Na 1 8.992240 0.007760
62 Na 1 8.992587 0.007413
63 Na 1 9.010159 -0.010159
64 Na 1 9.005352 -0.005352
65 Na 1 9.000092 -0.000092
66 Na 1 9.000400 -0.000400
67 Na 1 8.990027 0.009973
68 Na 1 8.998021 0.001979
69 Na 1 9.000614 -0.000614
70 Na 1 8.984689 0.015311
71 Na 1 8.988802 0.011198
72 Na 1 9.016025 -0.016025
73 Na 1 9.004611 -0.004611
74 Na 1 8.999603 0.000397
75 Na 1 9.007668 -0.007668
76 Na 1 8.977313 0.022687
77 Na 1 9.004475 -0.004475
78 Na 1 8.985740 0.014260
79 Na 1 9.013584 -0.013584
80 Na 1 9.010294 -0.010294
81 Na 1 8.981144 0.018856
82 Na 1 8.997676 0.002324
83 Na 1 9.001651 -0.001651
84 Na 1 9.004505 -0.004505
85 Na 1 8.990206 0.009794
86 Na 1 8.997752 0.002248
87 Na 1 8.983901 0.016099
88 Na 1 9.001217 -0.001217
89 Na 1 9.001819 -0.001819
90 Na 1 8.987255 0.012745
91 Na 1 9.004638 -0.004638
92 Na 1 9.017033 -0.017033
93 Na 1 8.974271 0.025729
94 Na 1 9.007583 -0.007583
95 Na 1 9.001747 -0.001747
96 Na 1 9.005380 -0.005380
97 Na 1 8.991505 0.008495
98 Na 1 9.024789 -0.024789
99 Na 1 8.992581 0.007419
100 Na 1 9.014632 -0.014632
101 Na 1 8.999695 0.000305
102 Na 1 8.988776 0.011224
103 Na 1 8.987880 0.012120
104 Na 1 9.001497 -0.001497
105 Na 1 8.989713 0.010287
106 Na 1 8.988384 0.011616
107 Na 1 8.992627 0.007373
108 Na 1 9.008979 -0.008979
109 Na 1 9.014326 -0.014326
110 Na 1 9.014956 -0.014956
111 Na 1 9.013695 -0.013695
112 Na 1 9.005432 -0.005432
113 Na 1 9.005174 -0.005174
114 Na 1 8.968511 0.031489
115 Na 1 9.001595 -0.001595
116 Na 1 8.977081 0.022919
117 Na 1 9.012890 -0.012890
118 Na 1 8.984603 0.015397
119 Na 1 8.995116 0.004884
120 Na 1 9.007580 -0.007580
121 Na 1 9.007856 -0.007856
122 Na 1 9.004497 -0.004497
123 Na 1 9.019623 -0.019623
124 Na 1 9.009055 -0.009055
125 Na 1 9.012103 -0.012103
126 Na 1 8.999605 0.000395
127 Na 1 9.005521 -0.005521
128 Na 1 8.992961 0.007039
# Total charge 1152.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.007 -0.007
2 Na 1 9.000 9.002 -0.002
3 Na 1 9.000 9.003 -0.003
4 Na 1 9.000 9.003 -0.003
5 Na 1 9.000 9.007 -0.007
6 Na 1 9.000 9.004 -0.004
7 Na 1 9.000 9.009 -0.009
8 Na 1 9.000 9.003 -0.003
9 Na 1 9.000 9.006 -0.006
10 Na 1 9.000 9.004 -0.004
11 Na 1 9.000 8.998 0.002
12 Na 1 9.000 9.001 -0.001
13 Na 1 9.000 9.003 -0.003
14 Na 1 9.000 9.007 -0.007
15 Na 1 9.000 9.002 -0.002
16 Na 1 9.000 9.003 -0.003
17 Na 1 9.000 9.009 -0.009
18 Na 1 9.000 9.002 -0.002
19 Na 1 9.000 9.004 -0.004
20 Na 1 9.000 9.003 -0.003
21 Na 1 9.000 9.001 -0.001
22 Na 1 9.000 9.008 -0.008
23 Na 1 9.000 9.010 -0.010
24 Na 1 9.000 9.001 -0.001
25 Na 1 9.000 9.005 -0.005
26 Na 1 9.000 9.000 0.000
27 Na 1 9.000 9.005 -0.005
28 Na 1 9.000 9.006 -0.006
29 Na 1 9.000 9.005 -0.005
30 Na 1 9.000 9.006 -0.006
31 Na 1 9.000 9.007 -0.007
32 Na 1 9.000 9.004 -0.004
33 Na 1 9.000 9.006 -0.006
34 Na 1 9.000 9.008 -0.008
35 Na 1 9.000 9.007 -0.007
36 Na 1 9.000 9.002 -0.002
37 Na 1 9.000 9.006 -0.006
38 Na 1 9.000 9.005 -0.005
39 Na 1 9.000 9.000 -0.000
40 Na 1 9.000 9.005 -0.005
41 Na 1 9.000 9.003 -0.003
42 Na 1 9.000 9.002 -0.002
43 Na 1 9.000 9.001 -0.001
44 Na 1 9.000 9.002 -0.002
45 Na 1 9.000 9.004 -0.004
46 Na 1 9.000 9.004 -0.004
47 Na 1 9.000 9.002 -0.002
48 Na 1 9.000 9.000 -0.000
49 Na 1 9.000 9.007 -0.007
50 Na 1 9.000 9.003 -0.003
51 Na 1 9.000 9.000 -0.000
52 Na 1 9.000 9.005 -0.005
53 Na 1 9.000 9.004 -0.004
54 Na 1 9.000 9.006 -0.006
55 Na 1 9.000 9.004 -0.004
56 Na 1 9.000 9.001 -0.001
57 Na 1 9.000 8.996 0.004
58 Na 1 9.000 9.006 -0.006
59 Na 1 9.000 9.001 -0.001
60 Na 1 9.000 9.003 -0.003
61 Na 1 9.000 9.003 -0.003
62 Na 1 9.000 8.998 0.002
63 Na 1 9.000 9.000 0.000
64 Na 1 9.000 9.005 -0.005
65 Na 1 9.000 9.008 -0.008
66 Na 1 9.000 9.003 -0.003
67 Na 1 9.000 9.005 -0.005
68 Na 1 9.000 9.007 -0.007
69 Na 1 9.000 9.006 -0.006
70 Na 1 9.000 9.003 -0.003
71 Na 1 9.000 9.002 -0.002
72 Na 1 9.000 9.002 -0.002
73 Na 1 9.000 9.000 0.000
74 Na 1 9.000 9.006 -0.006
75 Na 1 9.000 9.001 -0.001
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.007 -0.007
78 Na 1 9.000 9.003 -0.003
79 Na 1 9.000 9.003 -0.003
80 Na 1 9.000 8.999 0.001
81 Na 1 9.000 9.009 -0.009
82 Na 1 9.000 9.005 -0.005
83 Na 1 9.000 9.009 -0.009
84 Na 1 9.000 9.000 -0.000
85 Na 1 9.000 9.005 -0.005
86 Na 1 9.000 9.005 -0.005
87 Na 1 9.000 9.004 -0.004
88 Na 1 9.000 9.005 -0.005
89 Na 1 9.000 9.007 -0.007
90 Na 1 9.000 9.000 -0.000
91 Na 1 9.000 9.003 -0.003
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.004 -0.004
94 Na 1 9.000 9.005 -0.005
95 Na 1 9.000 9.003 -0.003
96 Na 1 9.000 9.008 -0.008
97 Na 1 9.000 9.000 0.000
98 Na 1 9.000 9.004 -0.004
99 Na 1 9.000 9.005 -0.005
100 Na 1 9.000 9.002 -0.002
101 Na 1 9.000 9.006 -0.006
102 Na 1 9.000 9.001 -0.001
103 Na 1 9.000 9.004 -0.004
104 Na 1 9.000 9.006 -0.006
105 Na 1 9.000 9.000 0.000
106 Na 1 9.000 9.008 -0.008
107 Na 1 9.000 9.002 -0.002
108 Na 1 9.000 9.002 -0.002
109 Na 1 9.000 9.007 -0.007
110 Na 1 9.000 9.005 -0.005
111 Na 1 9.000 8.999 0.001
112 Na 1 9.000 9.002 -0.002
113 Na 1 9.000 9.007 -0.007
114 Na 1 9.000 9.006 -0.006
115 Na 1 9.000 9.000 -0.000
116 Na 1 9.000 9.004 -0.004
117 Na 1 9.000 8.999 0.001
118 Na 1 9.000 9.003 -0.003
119 Na 1 9.000 9.002 -0.002
120 Na 1 9.000 9.002 -0.002
121 Na 1 9.000 9.000 0.000
122 Na 1 9.000 9.002 -0.002
123 Na 1 9.000 9.001 -0.001
124 Na 1 9.000 9.002 -0.002
125 Na 1 9.000 9.002 -0.002
126 Na 1 9.000 9.004 -0.004
127 Na 1 9.000 8.999 0.001
128 Na 1 9.000 9.005 -0.005
Total Charge -0.464
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9398020540 0.0601979460
Core density on regular grids: 1151.9948812712 -0.0051187288
Total charge density on r-space grids: 0.0550792172
Total charge density g-space grids: 0.0550792172
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.564153679102674
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na -0.00141473 0.00145551 0.00297811
2 1 Na 0.00360339 0.00419630 -0.00525737
3 1 Na 0.00490855 -0.00270705 0.00168852
4 1 Na 0.00084214 -0.00081736 -0.00007885
5 1 Na 0.00361939 -0.00167184 -0.00253157
6 1 Na 0.00126398 -0.00238207 0.00072185
7 1 Na 0.00002571 -0.00286196 -0.00225602
8 1 Na 0.00108986 0.00397937 -0.00214736
9 1 Na 0.00474051 -0.00221776 0.00190044
10 1 Na 0.00275051 0.00047767 -0.00264142
11 1 Na 0.00510947 -0.00404908 -0.00169322
12 1 Na 0.00089260 0.00295400 0.00263302
13 1 Na 0.00017624 -0.00486819 0.00568655
14 1 Na -0.00130607 0.00081795 -0.00212546
15 1 Na 0.00175359 0.00296802 -0.00028411
16 1 Na 0.00071746 0.00245621 -0.00451315
17 1 Na 0.00128535 -0.00095461 0.00549510
18 1 Na 0.00343073 0.00528933 -0.00576211
19 1 Na 0.00339174 -0.00082706 0.00159465
20 1 Na -0.00276797 -0.00117612 0.00463684
21 1 Na 0.00313215 0.00093616 0.00012967
22 1 Na -0.00624879 -0.00033626 0.00392842
23 1 Na 0.00028606 -0.00107249 -0.00494503
24 1 Na 0.00116880 0.00079682 -0.00218913
25 1 Na 0.00278284 -0.00083253 -0.00236295
26 1 Na -0.00153676 -0.00379191 0.00098211
27 1 Na 0.00427070 0.00025931 0.00444940
28 1 Na -0.00466355 -0.00113997 -0.00075730
29 1 Na 0.00350270 0.00204306 0.00278684
30 1 Na -0.00358098 -0.00085629 0.00345427
31 1 Na 0.00165311 0.00181380 -0.00169823
32 1 Na -0.00158913 0.00222107 -0.00347769
33 1 Na 0.00070941 -0.00589626 0.00381409
34 1 Na -0.00343446 0.00232429 -0.00175041
35 1 Na 0.00350376 -0.00018143 -0.00225018
36 1 Na -0.00392423 0.00366483 -0.00160337
37 1 Na 0.00428499 -0.00203629 0.00547935
38 1 Na 0.00455198 0.00464130 0.00362693
39 1 Na -0.00116910 0.00170455 -0.00001807
40 1 Na 0.00060139 0.00058358 -0.00226598
41 1 Na -0.00237000 -0.00235835 0.00214124
42 1 Na -0.00518965 0.00323540 -0.00382745
43 1 Na -0.00403536 -0.00571221 0.00504090
44 1 Na -0.00356117 -0.00332582 0.00074799
45 1 Na 0.00364312 0.00242652 0.00184248
46 1 Na 0.00279885 0.00521618 0.00147926
47 1 Na 0.00224901 -0.00342947 -0.00034791
48 1 Na 0.00390978 -0.00023731 -0.00061389
49 1 Na 0.00124996 0.00171128 0.00496504
50 1 Na 0.00181826 0.00534186 -0.00412400
51 1 Na 0.00208290 -0.00018691 0.00035203
52 1 Na -0.00506380 0.00237303 0.00463606
53 1 Na 0.00312137 -0.00072720 -0.00214074
54 1 Na -0.00076653 -0.00111149 -0.00261628
55 1 Na 0.00134284 0.00221679 0.00321180
56 1 Na 0.00044361 0.00196903 -0.00178812
57 1 Na 0.00359818 0.00199241 -0.00322346
58 1 Na 0.00382614 0.00525568 0.00125858
59 1 Na -0.00197850 0.00024425 0.00171227
60 1 Na -0.00438862 0.00467882 0.00367021
61 1 Na -0.00476170 0.00072167 -0.00337237
62 1 Na 0.00400852 0.00303070 -0.00188146
63 1 Na 0.00073748 -0.00213717 0.00341140
64 1 Na -0.00260411 -0.00057693 -0.00056801
65 1 Na 0.00111776 -0.00153623 -0.00099874
66 1 Na -0.00132182 -0.00067667 0.00224738
67 1 Na -0.00032922 0.00101841 0.00385340
68 1 Na 0.00331039 0.00026208 -0.00209837
69 1 Na 0.00440256 -0.00275188 -0.00218048
70 1 Na -0.00267218 -0.00458192 0.00353420
71 1 Na 0.00052131 -0.00167918 -0.00339170
72 1 Na 0.00153388 0.00030704 0.00517750
73 1 Na 0.00325170 0.00389373 0.00246381
74 1 Na -0.00299325 -0.00091079 0.00019595
75 1 Na 0.00126533 -0.00327173 -0.00526543
76 1 Na -0.00110551 -0.00387024 0.00449688
77 1 Na 0.00180520 -0.00079985 0.00326994
78 1 Na -0.00328104 -0.00119168 -0.00029903
79 1 Na -0.00446177 0.00226038 -0.00589085
80 1 Na -0.00253278 0.00117367 -0.00393914
81 1 Na 0.00568818 -0.00173073 0.00181526
82 1 Na -0.00268182 -0.00466497 0.00133285
83 1 Na -0.00098705 0.00352290 -0.00004897
84 1 Na -0.00375929 0.00375781 -0.00095418
85 1 Na 0.00309122 0.00346102 -0.00422258
86 1 Na 0.00291867 0.00420997 -0.00299286
87 1 Na 0.00051482 -0.00225303 0.00079180
88 1 Na -0.00132962 -0.00095164 0.00207430
89 1 Na -0.00345945 -0.00570208 0.00307984
90 1 Na 0.00233285 0.00298004 0.00261884
91 1 Na -0.00199600 -0.00059163 0.00382766
92 1 Na -0.00635714 -0.00181769 -0.00154301
93 1 Na 0.00515740 -0.00051669 -0.00051034
94 1 Na 0.00183003 0.00107116 0.00140751
95 1 Na 0.00302099 -0.00236036 0.00262246
96 1 Na -0.00352301 -0.00291121 -0.00035771
97 1 Na 0.00030164 0.00350562 0.00080568
98 1 Na -0.00357093 0.00055906 0.00094160
99 1 Na 0.00085428 0.00246199 -0.00012205
100 1 Na 0.00003039 -0.00004858 -0.00201173
101 1 Na 0.00474090 0.00024247 0.00511822
102 1 Na -0.00382285 -0.00094837 0.00280812
103 1 Na -0.00295246 0.00366696 0.00312057
104 1 Na 0.00647966 0.00398648 0.00017075
105 1 Na -0.00194317 -0.00195378 0.00011392
106 1 Na 0.00358765 0.00419248 -0.00071014
107 1 Na -0.00199111 -0.00070632 0.00038286
108 1 Na 0.00163875 -0.00307463 0.00046125
109 1 Na 0.00207528 -0.00053129 0.00049348
110 1 Na 0.00436626 0.00440533 -0.00507873
111 1 Na -0.00278948 -0.00304005 0.00443882
112 1 Na 0.00077038 0.00222886 -0.00079191
113 1 Na 0.00064523 -0.00197296 0.00192374
114 1 Na -0.00424462 0.00053124 -0.00226255
115 1 Na 0.00235403 0.00586405 0.00104849
116 1 Na -0.00045239 0.00095189 -0.00029743
117 1 Na 0.00013772 0.00286509 0.00351272
118 1 Na 0.00134778 -0.00132646 -0.00248113
119 1 Na 0.00049106 0.00138918 0.00325835
120 1 Na 0.00092252 0.00073062 -0.00378906
121 1 Na -0.00438957 0.00467081 0.00292913
122 1 Na 0.00130912 0.00114045 -0.00522535
123 1 Na -0.00091565 0.00162112 0.00159058
124 1 Na -0.00508843 0.00358485 -0.00158905
125 1 Na 0.00094683 -0.00286145 -0.00261487
126 1 Na 0.00537380 0.00477168 0.00520475
127 1 Na 0.00309472 -0.00085850 0.00444472
128 1 Na 0.00413272 0.00125065 -0.00278282
SUM OF ATOMIC FORCES 0.05093531 0.04596392 0.03646989 0.07769904
Centre of mass motion (COM): x = 0.0000079107
y = 0.0000090535
z = 0.0000077897
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 47
TIME [fs] = 23.500000
CONSERVED QUANTITY [hartree] = -0.603734542018E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 303.77 271.51
ENERGY DRIFT PER ATOM [K] = 0.400384772711E+02 0.711480134144E+01
POTENTIAL ENERGY[hartree] = -0.603756415368E+04 -0.603757236625E+04
KINETIC ENERGY [hartree] = 0.204141170365E+00 0.203845351439E+00
TEMPERATURE [K] = 338.386 337.896
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4246
Total number of matrix elements: 343926
Average number of particle pairs: 67
Maximum number of particle pairs: 87
Average number of matrix element: 5374
Maximum number of matrix elements: 7047
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4054
Percentage non-zero blocks: 49.10
Average number of blocks per CPU: 64
Maximum number of blocks per CPU: 79
Average number of matrix elements per CPU: 5141
Maximum number of matrix elements per CPU: 6409
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9396872268 0.0603127732
Core density on regular grids: 1151.9948813468 -0.0051186532
Total charge density on r-space grids: 0.0551941200
Total charge density g-space grids: 0.0551941200
1 Broy./Diag. 0.10E+00 4.7 0.02210899 -6037.5570409426 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9396869913 0.0603130087
Core density on regular grids: 1151.9948813468 -0.0051186532
Total charge density on r-space grids: 0.0551943556
Total charge density g-space grids: 0.0551943556
2 Broy./Diag. 0.10E+00 6.8 0.00018944 -6037.5580353486 -9.94E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9396855912 0.0603144088
Core density on regular grids: 1151.9948813468 -0.0051186532
Total charge density on r-space grids: 0.0551957556
Total charge density g-space grids: 0.0551957556
3 Broy./Diag. 0.10E+00 7.7 0.00102628 -6037.5583904569 -3.55E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9396851385 0.0603148615
Core density on regular grids: 1151.9948813468 -0.0051186532
Total charge density on r-space grids: 0.0551962084
Total charge density g-space grids: 0.0551962084
4 Broy./Diag. 0.10E+00 8.1 0.00022689 -6037.5590806816 -6.90E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9396846340 0.0603153660
Core density on regular grids: 1151.9948813468 -0.0051186532
Total charge density on r-space grids: 0.0551967128
Total charge density g-space grids: 0.0551967128
5 Broy./Diag. 0.10E+00 8.7 0.00028421 -6037.5597336611 -6.53E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9396846831 0.0603153169
Core density on regular grids: 1151.9948813468 -0.0051186532
Total charge density on r-space grids: 0.0551966637
Total charge density g-space grids: 0.0551966637
6 Broy./Diag. 0.10E+00 9.5 0.00012386 -6037.5603965343 -6.63E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9396849105 0.0603150895
Core density on regular grids: 1151.9948813468 -0.0051186532
Total charge density on r-space grids: 0.0551964364
Total charge density g-space grids: 0.0551964364
7 Broy./Diag. 0.10E+00 10.4 0.00043598 -6037.5612013543 -8.05E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9396849147 0.0603150853
Core density on regular grids: 1151.9948813468 -0.0051186532
Total charge density on r-space grids: 0.0551964321
Total charge density g-space grids: 0.0551964321
8 Broy./Diag. 0.10E+00 11.5 0.00002451 -6037.5621934477 -9.92E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9396849201 0.0603150799
Core density on regular grids: 1151.9948813468 -0.0051186532
Total charge density on r-space grids: 0.0551964267
Total charge density g-space grids: 0.0551964267
9 Broy./Diag. 0.10E+00 12.8 0.00009927 -6037.5623378945 -1.44E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9396849161 0.0603150839
Core density on regular grids: 1151.9948813468 -0.0051186532
Total charge density on r-space grids: 0.0551964307
Total charge density g-space grids: 0.0551964307
10 Broy./Diag. 0.10E+00 14.2 0.00001422 -6037.5625258173 -1.88E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9396849060 0.0603150940
Core density on regular grids: 1151.9948813468 -0.0051186532
Total charge density on r-space grids: 0.0551964409
Total charge density g-space grids: 0.0551964409
11 Broy./Diag. 0.10E+00 14.2 0.00003339 -6037.5625196723 6.15E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9396849017 0.0603150983
Core density on regular grids: 1151.9948813468 -0.0051186532
Total charge density on r-space grids: 0.0551964451
Total charge density g-space grids: 0.0551964451
12 Broy./Diag. 0.10E+00 14.2 0.00001704 -6037.5625054359 1.42E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9396848996 0.0603151004
Core density on regular grids: 1151.9948813468 -0.0051186532
Total charge density on r-space grids: 0.0551964473
Total charge density g-space grids: 0.0551964473
13 Broy./Diag. 0.10E+00 14.2 0.00001107 -6037.5624749911 3.04E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9396849021 0.0603150979
Core density on regular grids: 1151.9948813468 -0.0051186532
Total charge density on r-space grids: 0.0551964447
Total charge density g-space grids: 0.0551964447
14 Broy./Diag. 0.10E+00 14.2 0.00000558 -6037.5624595304 1.55E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9396849057 0.0603150943
Core density on regular grids: 1151.9948813468 -0.0051186532
Total charge density on r-space grids: 0.0551964411
Total charge density g-space grids: 0.0551964411
15 Broy./Diag. 0.10E+00 14.2 0.00000762 -6037.5624488411 1.07E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9396849053 0.0603150947
Core density on regular grids: 1151.9948813468 -0.0051186532
Total charge density on r-space grids: 0.0551964415
Total charge density g-space grids: 0.0551964415
16 Broy./Diag. 0.10E+00 14.3 0.00000116 -6037.5624317218 1.71E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9396849036 0.0603150964
Core density on regular grids: 1151.9948813468 -0.0051186532
Total charge density on r-space grids: 0.0551964432
Total charge density g-space grids: 0.0551964432
17 Broy./Diag. 0.10E+00 14.2 0.00000444 -6037.5624251181 6.60E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9396849035 0.0603150965
Core density on regular grids: 1151.9948813468 -0.0051186532
Total charge density on r-space grids: 0.0551964433
Total charge density g-space grids: 0.0551964433
18 Broy./Diag. 0.10E+00 14.2 0.00000052 -6037.5624185463 6.57E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9396849033 0.0603150967
Core density on regular grids: 1151.9948813468 -0.0051186532
Total charge density on r-space grids: 0.0551964435
Total charge density g-space grids: 0.0551964435
19 Broy./Diag. 0.10E+00 14.2 0.00000092 -6037.5624169774 1.57E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9396849035 0.0603150965
Core density on regular grids: 1151.9948813468 -0.0051186532
Total charge density on r-space grids: 0.0551964434
Total charge density g-space grids: 0.0551964434
20 Broy./Diag. 0.10E+00 14.2 0.00000049 -6037.5624159528 1.02E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9396849036 0.0603150964
Core density on regular grids: 1151.9948813468 -0.0051186532
Total charge density on r-space grids: 0.0551964433
Total charge density g-space grids: 0.0551964433
21 Broy./Diag. 0.10E+00 14.2 0.00000036 -6037.5624157456 2.07E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9396849036 0.0603150964
Core density on regular grids: 1151.9948813468 -0.0051186532
Total charge density on r-space grids: 0.0551964432
Total charge density g-space grids: 0.0551964432
22 Broy./Diag. 0.10E+00 14.2 0.00000012 -6037.5624159228 -1.77E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9396849036 0.0603150964
Core density on regular grids: 1151.9948813468 -0.0051186532
Total charge density on r-space grids: 0.0551964432
Total charge density g-space grids: 0.0551964432
23 Broy./Diag. 0.10E+00 14.2 0.00000024 -6037.5624169403 -1.02E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9396849036 0.0603150964
Core density on regular grids: 1151.9948813468 -0.0051186532
Total charge density on r-space grids: 0.0551964432
Total charge density g-space grids: 0.0551964432
24 Broy./Diag. 0.10E+00 14.2 0.00000003 -6037.5624175904 -6.50E-07
*** SCF run converged in 24 steps ***
Electronic density on regular grids: -1151.9396849036 0.0603150964
Core density on regular grids: 1151.9948813468 -0.0051186532
Total charge density on r-space grids: 0.0551964432
Total charge density g-space grids: 0.0551964432
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.84707541837042
Hartree energy: 3418.71280619995741
Exchange-correlation energy: -901.47330827362100
Electronic entropic energy: -0.01824604905894
Fermi energy: 0.04171131840698
Total energy: -6037.56241759037584
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 9.008382 -0.008382
2 Na 1 8.990878 0.009122
3 Na 1 9.002083 -0.002083
4 Na 1 8.993700 0.006300
5 Na 1 8.990569 0.009431
6 Na 1 8.988217 0.011783
7 Na 1 8.985152 0.014848
8 Na 1 8.986193 0.013807
9 Na 1 8.997979 0.002021
10 Na 1 8.983497 0.016503
11 Na 1 8.990536 0.009464
12 Na 1 9.005322 -0.005322
13 Na 1 9.001663 -0.001663
14 Na 1 9.007909 -0.007909
15 Na 1 8.988424 0.011576
16 Na 1 8.978358 0.021642
17 Na 1 9.007573 -0.007573
18 Na 1 9.001053 -0.001053
19 Na 1 9.024474 -0.024474
20 Na 1 9.010649 -0.010649
21 Na 1 8.977285 0.022715
22 Na 1 8.997485 0.002515
23 Na 1 8.998154 0.001846
24 Na 1 8.961768 0.038232
25 Na 1 9.009960 -0.009960
26 Na 1 8.979089 0.020911
27 Na 1 9.011246 -0.011246
28 Na 1 8.993645 0.006355
29 Na 1 9.015100 -0.015100
30 Na 1 8.979517 0.020483
31 Na 1 9.002792 -0.002792
32 Na 1 8.996512 0.003488
33 Na 1 8.995044 0.004956
34 Na 1 8.997725 0.002275
35 Na 1 9.011369 -0.011369
36 Na 1 9.004774 -0.004774
37 Na 1 9.026311 -0.026311
38 Na 1 9.005526 -0.005526
39 Na 1 9.024856 -0.024856
40 Na 1 8.989197 0.010803
41 Na 1 9.015737 -0.015737
42 Na 1 9.001554 -0.001554
43 Na 1 9.010459 -0.010459
44 Na 1 8.997678 0.002322
45 Na 1 8.991347 0.008653
46 Na 1 8.997250 0.002750
47 Na 1 9.001152 -0.001152
48 Na 1 9.012953 -0.012953
49 Na 1 9.014910 -0.014910
50 Na 1 9.001385 -0.001385
51 Na 1 9.001856 -0.001856
52 Na 1 8.999503 0.000497
53 Na 1 9.003844 -0.003844
54 Na 1 9.015281 -0.015281
55 Na 1 8.998332 0.001668
56 Na 1 9.005501 -0.005501
57 Na 1 9.018515 -0.018515
58 Na 1 8.982981 0.017019
59 Na 1 9.012190 -0.012190
60 Na 1 9.002927 -0.002927
61 Na 1 8.993050 0.006950
62 Na 1 8.994956 0.005044
63 Na 1 9.009599 -0.009599
64 Na 1 9.005264 -0.005264
65 Na 1 9.000681 -0.000681
66 Na 1 9.000650 -0.000650
67 Na 1 8.990285 0.009715
68 Na 1 8.999377 0.000623
69 Na 1 8.989119 0.010881
70 Na 1 8.991988 0.008012
71 Na 1 8.988160 0.011840
72 Na 1 9.017312 -0.017312
73 Na 1 9.004877 -0.004877
74 Na 1 8.999366 0.000634
75 Na 1 9.008141 -0.008141
76 Na 1 8.976502 0.023498
77 Na 1 9.002491 -0.002491
78 Na 1 8.989122 0.010878
79 Na 1 9.006035 -0.006035
80 Na 1 9.011725 -0.011725
81 Na 1 8.981748 0.018252
82 Na 1 8.997274 0.002726
83 Na 1 9.003018 -0.003018
84 Na 1 9.007075 -0.007075
85 Na 1 9.000237 -0.000237
86 Na 1 8.999003 0.000997
87 Na 1 8.984681 0.015319
88 Na 1 9.001136 -0.001136
89 Na 1 9.002660 -0.002660
90 Na 1 8.986510 0.013490
91 Na 1 9.004726 -0.004726
92 Na 1 9.018542 -0.018542
93 Na 1 8.974176 0.025824
94 Na 1 9.008256 -0.008256
95 Na 1 9.002065 -0.002065
96 Na 1 9.004830 -0.004830
97 Na 1 8.991097 0.008903
98 Na 1 9.025240 -0.025240
99 Na 1 8.992647 0.007353
100 Na 1 9.014363 -0.014363
101 Na 1 9.001599 -0.001599
102 Na 1 8.990291 0.009709
103 Na 1 8.989404 0.010596
104 Na 1 9.007250 -0.007250
105 Na 1 8.988346 0.011654
106 Na 1 8.988702 0.011298
107 Na 1 8.992631 0.007369
108 Na 1 9.009455 -0.009455
109 Na 1 9.013833 -0.013833
110 Na 1 9.016221 -0.016221
111 Na 1 9.003970 -0.003970
112 Na 1 9.011389 -0.011389
113 Na 1 9.004711 -0.004711
114 Na 1 8.967729 0.032271
115 Na 1 9.001483 -0.001483
116 Na 1 8.977254 0.022746
117 Na 1 9.012967 -0.012967
118 Na 1 8.984555 0.015445
119 Na 1 8.995181 0.004819
120 Na 1 9.008163 -0.008163
121 Na 1 9.007469 -0.007469
122 Na 1 9.004433 -0.004433
123 Na 1 9.020058 -0.020058
124 Na 1 9.009483 -0.009483
125 Na 1 9.011800 -0.011800
126 Na 1 8.999310 0.000690
127 Na 1 9.006342 -0.006342
128 Na 1 8.992669 0.007331
# Total charge 1152.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.007 -0.007
2 Na 1 9.000 9.003 -0.003
3 Na 1 9.000 9.003 -0.003
4 Na 1 9.000 9.003 -0.003
5 Na 1 9.000 9.007 -0.007
6 Na 1 9.000 9.004 -0.004
7 Na 1 9.000 9.009 -0.009
8 Na 1 9.000 9.003 -0.003
9 Na 1 9.000 9.006 -0.006
10 Na 1 9.000 9.004 -0.004
11 Na 1 9.000 8.998 0.002
12 Na 1 9.000 9.001 -0.001
13 Na 1 9.000 9.002 -0.002
14 Na 1 9.000 9.007 -0.007
15 Na 1 9.000 9.002 -0.002
16 Na 1 9.000 9.003 -0.003
17 Na 1 9.000 9.009 -0.009
18 Na 1 9.000 9.002 -0.002
19 Na 1 9.000 9.004 -0.004
20 Na 1 9.000 9.003 -0.003
21 Na 1 9.000 9.001 -0.001
22 Na 1 9.000 9.007 -0.007
23 Na 1 9.000 9.010 -0.010
24 Na 1 9.000 9.001 -0.001
25 Na 1 9.000 9.006 -0.006
26 Na 1 9.000 9.000 0.000
27 Na 1 9.000 9.006 -0.006
28 Na 1 9.000 9.005 -0.005
29 Na 1 9.000 9.005 -0.005
30 Na 1 9.000 9.006 -0.006
31 Na 1 9.000 9.006 -0.006
32 Na 1 9.000 9.004 -0.004
33 Na 1 9.000 9.005 -0.005
34 Na 1 9.000 9.008 -0.008
35 Na 1 9.000 9.007 -0.007
36 Na 1 9.000 9.002 -0.002
37 Na 1 9.000 9.006 -0.006
38 Na 1 9.000 9.005 -0.005
39 Na 1 9.000 9.000 -0.000
40 Na 1 9.000 9.005 -0.005
41 Na 1 9.000 9.004 -0.004
42 Na 1 9.000 9.002 -0.002
43 Na 1 9.000 9.001 -0.001
44 Na 1 9.000 9.002 -0.002
45 Na 1 9.000 9.004 -0.004
46 Na 1 9.000 9.003 -0.003
47 Na 1 9.000 9.002 -0.002
48 Na 1 9.000 9.001 -0.001
49 Na 1 9.000 9.007 -0.007
50 Na 1 9.000 9.003 -0.003
51 Na 1 9.000 9.000 -0.000
52 Na 1 9.000 9.004 -0.004
53 Na 1 9.000 9.004 -0.004
54 Na 1 9.000 9.006 -0.006
55 Na 1 9.000 9.004 -0.004
56 Na 1 9.000 9.000 -0.000
57 Na 1 9.000 8.996 0.004
58 Na 1 9.000 9.006 -0.006
59 Na 1 9.000 9.001 -0.001
60 Na 1 9.000 9.003 -0.003
61 Na 1 9.000 9.003 -0.003
62 Na 1 9.000 8.998 0.002
63 Na 1 9.000 9.000 0.000
64 Na 1 9.000 9.005 -0.005
65 Na 1 9.000 9.008 -0.008
66 Na 1 9.000 9.003 -0.003
67 Na 1 9.000 9.005 -0.005
68 Na 1 9.000 9.007 -0.007
69 Na 1 9.000 9.006 -0.006
70 Na 1 9.000 9.004 -0.004
71 Na 1 9.000 9.002 -0.002
72 Na 1 9.000 9.002 -0.002
73 Na 1 9.000 9.000 0.000
74 Na 1 9.000 9.006 -0.006
75 Na 1 9.000 9.000 -0.000
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.007 -0.007
78 Na 1 9.000 9.003 -0.003
79 Na 1 9.000 9.003 -0.003
80 Na 1 9.000 8.999 0.001
81 Na 1 9.000 9.009 -0.009
82 Na 1 9.000 9.005 -0.005
83 Na 1 9.000 9.009 -0.009
84 Na 1 9.000 9.000 -0.000
85 Na 1 9.000 9.005 -0.005
86 Na 1 9.000 9.005 -0.005
87 Na 1 9.000 9.004 -0.004
88 Na 1 9.000 9.006 -0.006
89 Na 1 9.000 9.007 -0.007
90 Na 1 9.000 9.000 -0.000
91 Na 1 9.000 9.004 -0.004
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.005 -0.005
94 Na 1 9.000 9.005 -0.005
95 Na 1 9.000 9.003 -0.003
96 Na 1 9.000 9.008 -0.008
97 Na 1 9.000 9.000 0.000
98 Na 1 9.000 9.004 -0.004
99 Na 1 9.000 9.005 -0.005
100 Na 1 9.000 9.002 -0.002
101 Na 1 9.000 9.006 -0.006
102 Na 1 9.000 9.001 -0.001
103 Na 1 9.000 9.004 -0.004
104 Na 1 9.000 9.006 -0.006
105 Na 1 9.000 9.000 -0.000
106 Na 1 9.000 9.008 -0.008
107 Na 1 9.000 9.001 -0.001
108 Na 1 9.000 9.002 -0.002
109 Na 1 9.000 9.007 -0.007
110 Na 1 9.000 9.005 -0.005
111 Na 1 9.000 8.999 0.001
112 Na 1 9.000 9.002 -0.002
113 Na 1 9.000 9.006 -0.006
114 Na 1 9.000 9.006 -0.006
115 Na 1 9.000 9.001 -0.001
116 Na 1 9.000 9.005 -0.005
117 Na 1 9.000 8.999 0.001
118 Na 1 9.000 9.003 -0.003
119 Na 1 9.000 9.002 -0.002
120 Na 1 9.000 9.002 -0.002
121 Na 1 9.000 8.999 0.001
122 Na 1 9.000 9.002 -0.002
123 Na 1 9.000 9.001 -0.001
124 Na 1 9.000 9.003 -0.003
125 Na 1 9.000 9.002 -0.002
126 Na 1 9.000 9.004 -0.004
127 Na 1 9.000 8.999 0.001
128 Na 1 9.000 9.006 -0.006
Total Charge -0.465
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9396849036 0.0603150964
Core density on regular grids: 1151.9948813468 -0.0051186532
Total charge density on r-space grids: 0.0551964432
Total charge density g-space grids: 0.0551964432
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.562417533154985
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na -0.00199200 0.00085955 0.00319467
2 1 Na 0.00330268 0.00441615 -0.00499636
3 1 Na 0.00510436 -0.00242125 0.00206598
4 1 Na -0.00033924 -0.00031866 -0.00083006
5 1 Na 0.00293865 -0.00133061 -0.00262763
6 1 Na 0.00099956 -0.00206823 0.00016456
7 1 Na -0.00011219 -0.00262101 -0.00159570
8 1 Na 0.00166767 0.00442990 -0.00184445
9 1 Na -0.00424369 -0.00256736 0.00266236
10 1 Na 0.00286691 -0.00035709 -0.00241295
11 1 Na 0.00540184 -0.00482004 -0.00148425
12 1 Na 0.00054614 0.00308226 0.00220450
13 1 Na -0.00000957 -0.00508402 -0.00424917
14 1 Na -0.00102761 0.00094178 -0.00240452
15 1 Na 0.00188357 0.00230299 -0.00040790
16 1 Na 0.00003252 0.00218072 -0.00461655
17 1 Na 0.00143389 -0.00039592 0.00500729
18 1 Na 0.00363990 0.00508046 -0.00593205
19 1 Na 0.00314819 -0.00099230 0.00171691
20 1 Na -0.00249640 -0.00151666 0.00441519
21 1 Na 0.00253448 0.00062838 -0.00104551
22 1 Na -0.00569794 -0.00031075 0.00417974
23 1 Na -0.00030286 -0.00126231 -0.00468012
24 1 Na 0.00211166 0.00100501 -0.00232960
25 1 Na 0.00315534 -0.00118712 -0.00214502
26 1 Na -0.00212410 -0.00417386 0.00050965
27 1 Na 0.00397703 0.00087736 0.00416253
28 1 Na -0.00486877 -0.00133835 -0.00094328
29 1 Na 0.00404251 0.00190861 0.00249153
30 1 Na -0.00312652 -0.00099801 0.00358831
31 1 Na 0.00183478 0.00135267 -0.00202378
32 1 Na -0.00127858 0.00195431 -0.00382556
33 1 Na -0.00014468 0.00361338 0.00328730
34 1 Na -0.00360971 0.00168409 -0.00146781
35 1 Na 0.00281556 -0.00049289 -0.00189162
36 1 Na -0.00348246 0.00405384 -0.00171951
37 1 Na 0.00498498 -0.00245042 0.00577139
38 1 Na -0.00555032 0.00379744 0.00382741
39 1 Na -0.00137879 0.00187983 -0.00018457
40 1 Na 0.00116407 0.00042232 -0.00249933
41 1 Na -0.00256895 -0.00255967 0.00272177
42 1 Na -0.00495990 0.00360995 -0.00351958
43 1 Na -0.00375103 -0.00542131 0.00524877
44 1 Na -0.00370637 -0.00305741 0.00054050
45 1 Na 0.00425301 0.00306622 0.00160122
46 1 Na 0.00299170 -0.00503529 0.00231701
47 1 Na 0.00203845 -0.00356924 -0.00061098
48 1 Na 0.00379271 -0.00088251 -0.00083437
49 1 Na 0.00184639 0.00191162 0.00517510
50 1 Na 0.00155590 0.00557232 -0.00427246
51 1 Na 0.00184481 -0.00036585 0.00017074
52 1 Na 0.00460675 0.00334926 0.00339386
53 1 Na 0.00301187 -0.00152468 -0.00260847
54 1 Na -0.00091593 -0.00128861 -0.00281354
55 1 Na 0.00191404 0.00224994 0.00375689
56 1 Na 0.00112874 0.00139319 -0.00124202
57 1 Na 0.00312169 0.00177982 -0.00296891
58 1 Na 0.00310153 0.00532189 0.00073676
59 1 Na -0.00211292 0.00007572 0.00118143
60 1 Na -0.00453475 0.00490443 0.00391535
61 1 Na -0.00450335 0.00039206 0.00657733
62 1 Na 0.00387999 0.00346295 -0.00204101
63 1 Na 0.00089328 -0.00223555 0.00357762
64 1 Na -0.00297257 -0.00024794 -0.00090094
65 1 Na 0.00148638 -0.00190653 -0.00048536
66 1 Na -0.00145492 -0.00035667 0.00175960
67 1 Na 0.00000497 0.00067663 0.00343349
68 1 Na 0.00289155 -0.00006875 -0.00265504
69 1 Na 0.00413089 -0.00337435 -0.00282049
70 1 Na -0.00310776 -0.00471596 0.00460136
71 1 Na 0.00025251 -0.00202157 -0.00424601
72 1 Na 0.00132609 0.00070510 0.00536335
73 1 Na 0.00306877 -0.00554440 0.00219700
74 1 Na -0.00273328 -0.00145943 0.00053411
75 1 Na 0.00161549 -0.00297444 -0.00500469
76 1 Na -0.00072214 -0.00318247 0.00459141
77 1 Na 0.00213670 -0.00024970 0.00266655
78 1 Na -0.00307615 -0.00153075 0.00027135
79 1 Na -0.00466459 0.00285047 -0.00504673
80 1 Na -0.00270059 0.00030349 -0.00382398
81 1 Na -0.00384813 -0.00216879 0.00207940
82 1 Na -0.00195058 -0.00479611 0.00183166
83 1 Na -0.00083472 0.00417007 -0.00024200
84 1 Na -0.00340105 0.00329094 -0.00135832
85 1 Na 0.00357955 0.00347942 -0.00388401
86 1 Na 0.00304078 0.00421029 -0.00341267
87 1 Na 0.00030892 -0.00282481 0.00068677
88 1 Na -0.00164554 -0.00062773 0.00183200
89 1 Na -0.00410759 0.00434176 0.00353863
90 1 Na 0.00253130 0.00274987 0.00281409
91 1 Na -0.00180619 -0.00080596 0.00426090
92 1 Na -0.00660578 -0.00195284 -0.00168837
93 1 Na 0.00531333 -0.00059454 0.00022085
94 1 Na 0.00201526 0.00084624 0.00180822
95 1 Na 0.00341485 -0.00259355 0.00212282
96 1 Na -0.00372386 -0.00307813 -0.00017466
97 1 Na -0.00006539 0.00328301 0.00137460
98 1 Na -0.00372375 0.00025639 0.00133592
99 1 Na 0.00065832 0.00219896 -0.00028093
100 1 Na -0.00010660 0.00029444 -0.00221634
101 1 Na 0.00523273 0.00061698 0.00538682
102 1 Na -0.00432848 -0.00056837 0.00308371
103 1 Na -0.00309975 0.00414906 0.00338960
104 1 Na 0.00628989 0.00418857 0.00001133
105 1 Na -0.00292307 -0.00237146 -0.00012980
106 1 Na 0.00424883 0.00402708 -0.00132794
107 1 Na -0.00234163 0.00002477 -0.00013676
108 1 Na 0.00224368 -0.00353874 0.00065627
109 1 Na 0.00195003 -0.00069703 0.00021505
110 1 Na 0.00389453 0.00472351 -0.00560744
111 1 Na -0.00367873 -0.00262791 0.00430140
112 1 Na 0.00030542 0.00167976 -0.00106616
113 1 Na 0.00164326 -0.00171313 0.00213207
114 1 Na -0.00444200 0.00076448 -0.00263835
115 1 Na 0.00317970 0.00550967 0.00187921
116 1 Na -0.00077965 0.00080326 0.00021896
117 1 Na -0.00002388 0.00321786 0.00366436
118 1 Na 0.00103828 -0.00169268 -0.00264260
119 1 Na 0.00062101 0.00095641 0.00419927
120 1 Na 0.00038024 0.00109761 -0.00393073
121 1 Na -0.00458197 0.00492080 0.00269083
122 1 Na 0.00113820 0.00154468 -0.00542990
123 1 Na -0.00109349 0.00198881 0.00177158
124 1 Na 0.00485601 0.00286399 -0.00124938
125 1 Na 0.00128484 -0.00297280 -0.00237438
126 1 Na 0.00474408 0.00492609 0.00455858
127 1 Na 0.00348566 -0.00034083 0.00488366
128 1 Na 0.00393954 0.00142848 -0.00293147
SUM OF ATOMIC FORCES 0.03843632 0.04040403 0.03575633 0.06624463
Centre of mass motion (COM): x = 0.0000081598
y = 0.0000093077
z = 0.0000080044
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 48
TIME [fs] = 24.000000
CONSERVED QUANTITY [hartree] = -0.603734409156E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 303.89 272.19
ENERGY DRIFT PER ATOM [K] = 0.433161770068E+02 0.786899666780E+01
POTENTIAL ENERGY[hartree] = -0.603756241753E+04 -0.603757215899E+04
KINETIC ENERGY [hartree] = 0.207648767757E+00 0.203924589279E+00
TEMPERATURE [K] = 344.201 338.027
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4249
Total number of matrix elements: 344169
Average number of particle pairs: 67
Maximum number of particle pairs: 87
Average number of matrix element: 5378
Maximum number of matrix elements: 7047
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4057
Percentage non-zero blocks: 49.14
Average number of blocks per CPU: 64
Maximum number of blocks per CPU: 79
Average number of matrix elements per CPU: 5145
Maximum number of matrix elements per CPU: 6409
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9395286955 0.0604713045
Core density on regular grids: 1151.9948844869 -0.0051155131
Total charge density on r-space grids: 0.0553557914
Total charge density g-space grids: 0.0553557914
1 Broy./Diag. 0.10E+00 4.7 0.02060500 -6037.5546866210 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9395285211 0.0604714789
Core density on regular grids: 1151.9948844869 -0.0051155131
Total charge density on r-space grids: 0.0553559658
Total charge density g-space grids: 0.0553559658
2 Broy./Diag. 0.10E+00 6.8 0.00019383 -6037.5499014070 4.79E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9395275477 0.0604724523
Core density on regular grids: 1151.9948844869 -0.0051155131
Total charge density on r-space grids: 0.0553569391
Total charge density g-space grids: 0.0553569391
3 Broy./Diag. 0.10E+00 7.7 0.00100143 -6037.5526090408 -2.71E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9395271774 0.0604728226
Core density on regular grids: 1151.9948844869 -0.0051155131
Total charge density on r-space grids: 0.0553573095
Total charge density g-space grids: 0.0553573095
4 Broy./Diag. 0.10E+00 8.1 0.00028356 -6037.5550796678 -2.47E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9395267537 0.0604732463
Core density on regular grids: 1151.9948844869 -0.0051155131
Total charge density on r-space grids: 0.0553577332
Total charge density g-space grids: 0.0553577332
5 Broy./Diag. 0.10E+00 8.7 0.00037565 -6037.5571038807 -2.02E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9395268032 0.0604731968
Core density on regular grids: 1151.9948844869 -0.0051155131
Total charge density on r-space grids: 0.0553576837
Total charge density g-space grids: 0.0553576837
6 Broy./Diag. 0.10E+00 9.5 0.00011019 -6037.5581486150 -1.04E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9395270336 0.0604729664
Core density on regular grids: 1151.9948844869 -0.0051155131
Total charge density on r-space grids: 0.0553574533
Total charge density g-space grids: 0.0553574533
7 Broy./Diag. 0.10E+00 10.4 0.00037694 -6037.5585862031 -4.38E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9395270349 0.0604729651
Core density on regular grids: 1151.9948844869 -0.0051155131
Total charge density on r-space grids: 0.0553574520
Total charge density g-space grids: 0.0553574520
8 Broy./Diag. 0.10E+00 11.5 0.00002586 -6037.5596122824 -1.03E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9395270260 0.0604729740
Core density on regular grids: 1151.9948844869 -0.0051155131
Total charge density on r-space grids: 0.0553574609
Total charge density g-space grids: 0.0553574609
9 Broy./Diag. 0.10E+00 12.8 0.00010279 -6037.5598047922 -1.93E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9395270195 0.0604729805
Core density on regular grids: 1151.9948844869 -0.0051155131
Total charge density on r-space grids: 0.0553574674
Total charge density g-space grids: 0.0553574674
10 Broy./Diag. 0.10E+00 14.2 0.00002055 -6037.5600002312 -1.95E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9395270102 0.0604729898
Core density on regular grids: 1151.9948844869 -0.0051155131
Total charge density on r-space grids: 0.0553574767
Total charge density g-space grids: 0.0553574767
11 Broy./Diag. 0.10E+00 14.2 0.00002948 -6037.5600179245 -1.77E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9395270075 0.0604729925
Core density on regular grids: 1151.9948844869 -0.0051155131
Total charge density on r-space grids: 0.0553574793
Total charge density g-space grids: 0.0553574793
12 Broy./Diag. 0.10E+00 14.2 0.00001576 -6037.5599998016 1.81E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9395270064 0.0604729936
Core density on regular grids: 1151.9948844869 -0.0051155131
Total charge density on r-space grids: 0.0553574805
Total charge density g-space grids: 0.0553574805
13 Broy./Diag. 0.10E+00 14.2 0.00001181 -6037.5599558983 4.39E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9395270086 0.0604729914
Core density on regular grids: 1151.9948844869 -0.0051155131
Total charge density on r-space grids: 0.0553574783
Total charge density g-space grids: 0.0553574783
14 Broy./Diag. 0.10E+00 14.2 0.00000505 -6037.5599329159 2.30E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9395270121 0.0604729879
Core density on regular grids: 1151.9948844869 -0.0051155131
Total charge density on r-space grids: 0.0553574747
Total charge density g-space grids: 0.0553574747
15 Broy./Diag. 0.10E+00 14.2 0.00000838 -6037.5599232039 9.71E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9395270118 0.0604729882
Core density on regular grids: 1151.9948844869 -0.0051155131
Total charge density on r-space grids: 0.0553574750
Total charge density g-space grids: 0.0553574750
16 Broy./Diag. 0.10E+00 14.2 0.00000099 -6037.5599087786 1.44E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9395270103 0.0604729897
Core density on regular grids: 1151.9948844869 -0.0051155131
Total charge density on r-space grids: 0.0553574766
Total charge density g-space grids: 0.0553574766
17 Broy./Diag. 0.10E+00 14.2 0.00000412 -6037.5599060318 2.75E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9395270101 0.0604729899
Core density on regular grids: 1151.9948844869 -0.0051155131
Total charge density on r-space grids: 0.0553574768
Total charge density g-space grids: 0.0553574768
18 Broy./Diag. 0.10E+00 14.2 0.00000065 -6037.5599004746 5.56E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9395270099 0.0604729901
Core density on regular grids: 1151.9948844869 -0.0051155131
Total charge density on r-space grids: 0.0553574770
Total charge density g-space grids: 0.0553574770
19 Broy./Diag. 0.10E+00 14.1 0.00000096 -6037.5598982668 2.21E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9395270100 0.0604729900
Core density on regular grids: 1151.9948844869 -0.0051155131
Total charge density on r-space grids: 0.0553574769
Total charge density g-space grids: 0.0553574769
20 Broy./Diag. 0.10E+00 14.2 0.00000060 -6037.5598961010 2.17E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9395270102 0.0604729898
Core density on regular grids: 1151.9948844869 -0.0051155131
Total charge density on r-space grids: 0.0553574767
Total charge density g-space grids: 0.0553574767
21 Broy./Diag. 0.10E+00 14.2 0.00000045 -6037.5598948741 1.23E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9395270102 0.0604729898
Core density on regular grids: 1151.9948844869 -0.0051155131
Total charge density on r-space grids: 0.0553574767
Total charge density g-space grids: 0.0553574767
22 Broy./Diag. 0.10E+00 14.2 0.00000019 -6037.5598946148 2.59E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9395270102 0.0604729898
Core density on regular grids: 1151.9948844869 -0.0051155131
Total charge density on r-space grids: 0.0553574767
Total charge density g-space grids: 0.0553574767
23 Broy./Diag. 0.10E+00 14.2 0.00000037 -6037.5598956407 -1.03E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9395270102 0.0604729898
Core density on regular grids: 1151.9948844869 -0.0051155131
Total charge density on r-space grids: 0.0553574767
Total charge density g-space grids: 0.0553574767
24 Broy./Diag. 0.10E+00 14.2 0.00000003 -6037.5598961510 -5.10E-07
*** SCF run converged in 24 steps ***
Electronic density on regular grids: -1151.9395270102 0.0604729898
Core density on regular grids: 1151.9948844869 -0.0051155131
Total charge density on r-space grids: 0.0553574767
Total charge density g-space grids: 0.0553574767
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.85487966682422
Hartree energy: 3418.70900231758014
Exchange-correlation energy: -901.47486855243073
Electronic entropic energy: -0.01816469675102
Fermi energy: 0.04168765970871
Total energy: -6037.55989615100498
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 9.008686 -0.008686
2 Na 1 8.990848 0.009152
3 Na 1 9.001647 -0.001647
4 Na 1 8.993555 0.006445
5 Na 1 8.990500 0.009500
6 Na 1 8.987765 0.012235
7 Na 1 8.984121 0.015879
8 Na 1 8.985925 0.014075
9 Na 1 8.997995 0.002005
10 Na 1 8.983368 0.016632
11 Na 1 8.990251 0.009749
12 Na 1 9.006525 -0.006525
13 Na 1 9.001541 -0.001541
14 Na 1 9.012708 -0.012708
15 Na 1 8.990297 0.009703
16 Na 1 8.979736 0.020264
17 Na 1 9.006249 -0.006249
18 Na 1 9.000906 -0.000906
19 Na 1 9.025385 -0.025385
20 Na 1 9.011913 -0.011913
21 Na 1 8.973735 0.026265
22 Na 1 9.003023 -0.003023
23 Na 1 8.987133 0.012867
24 Na 1 8.962675 0.037325
25 Na 1 9.010540 -0.010540
26 Na 1 8.978834 0.021166
27 Na 1 9.010708 -0.010708
28 Na 1 8.993520 0.006480
29 Na 1 9.014750 -0.014750
30 Na 1 8.979354 0.020646
31 Na 1 9.004188 -0.004188
32 Na 1 8.996836 0.003164
33 Na 1 8.995155 0.004845
34 Na 1 8.997474 0.002526
35 Na 1 9.011429 -0.011429
36 Na 1 9.005840 -0.005840
37 Na 1 9.027179 -0.027179
38 Na 1 9.006492 -0.006492
39 Na 1 9.024564 -0.024564
40 Na 1 8.988768 0.011232
41 Na 1 9.015738 -0.015738
42 Na 1 9.001920 -0.001920
43 Na 1 9.010115 -0.010115
44 Na 1 8.998512 0.001488
45 Na 1 8.992351 0.007649
46 Na 1 8.997388 0.002612
47 Na 1 9.000866 -0.000866
48 Na 1 9.012931 -0.012931
49 Na 1 9.014342 -0.014342
50 Na 1 9.004410 -0.004410
51 Na 1 9.002360 -0.002360
52 Na 1 9.001674 -0.001674
53 Na 1 8.991713 0.008287
54 Na 1 9.016665 -0.016665
55 Na 1 8.996652 0.003348
56 Na 1 9.005651 -0.005651
57 Na 1 9.019168 -0.019168
58 Na 1 8.982467 0.017533
59 Na 1 9.011145 -0.011145
60 Na 1 8.999808 0.000192
61 Na 1 8.995249 0.004751
62 Na 1 8.997040 0.002960
63 Na 1 9.009135 -0.009135
64 Na 1 9.004449 -0.004449
65 Na 1 9.001405 -0.001405
66 Na 1 8.996997 0.003003
67 Na 1 8.996820 0.003180
68 Na 1 8.986772 0.013228
69 Na 1 9.000467 -0.000467
70 Na 1 8.972594 0.027406
71 Na 1 8.990250 0.009750
72 Na 1 9.017737 -0.017737
73 Na 1 9.004698 -0.004698
74 Na 1 9.000551 -0.000551
75 Na 1 9.009370 -0.009370
76 Na 1 8.982382 0.017618
77 Na 1 9.007995 -0.007995
78 Na 1 8.989468 0.010532
79 Na 1 9.007616 -0.007616
80 Na 1 9.011724 -0.011724
81 Na 1 8.979281 0.020719
82 Na 1 8.996640 0.003360
83 Na 1 8.997343 0.002657
84 Na 1 9.007971 -0.007971
85 Na 1 9.000514 -0.000514
86 Na 1 8.999593 0.000407
87 Na 1 8.984418 0.015582
88 Na 1 9.001300 -0.001300
89 Na 1 9.002428 -0.002428
90 Na 1 8.985999 0.014001
91 Na 1 9.010515 -0.010515
92 Na 1 9.006678 -0.006678
93 Na 1 8.973110 0.026890
94 Na 1 8.992826 0.007174
95 Na 1 9.002745 -0.002745
96 Na 1 9.004963 -0.004963
97 Na 1 8.991883 0.008117
98 Na 1 9.025906 -0.025906
99 Na 1 8.993459 0.006541
100 Na 1 9.016453 -0.016453
101 Na 1 9.014275 -0.014275
102 Na 1 8.992045 0.007955
103 Na 1 8.991787 0.008213
104 Na 1 9.006638 -0.006638
105 Na 1 8.988885 0.011115
106 Na 1 8.988428 0.011572
107 Na 1 8.991608 0.008392
108 Na 1 9.009186 -0.009186
109 Na 1 9.015631 -0.015631
110 Na 1 9.016951 -0.016951
111 Na 1 9.005377 -0.005377
112 Na 1 9.011717 -0.011717
113 Na 1 9.005920 -0.005920
114 Na 1 8.967248 0.032752
115 Na 1 9.001234 -0.001234
116 Na 1 8.977448 0.022552
117 Na 1 9.013055 -0.013055
118 Na 1 8.985597 0.014403
119 Na 1 8.994961 0.005039
120 Na 1 9.009557 -0.009557
121 Na 1 9.007226 -0.007226
122 Na 1 9.004163 -0.004163
123 Na 1 9.020960 -0.020960
124 Na 1 9.011586 -0.011586
125 Na 1 9.014116 -0.014116
126 Na 1 9.000483 -0.000483
127 Na 1 9.007289 -0.007289
128 Na 1 8.991888 0.008112
# Total charge 1152.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.007 -0.007
2 Na 1 9.000 9.003 -0.003
3 Na 1 9.000 9.003 -0.003
4 Na 1 9.000 9.003 -0.003
5 Na 1 9.000 9.007 -0.007
6 Na 1 9.000 9.004 -0.004
7 Na 1 9.000 9.009 -0.009
8 Na 1 9.000 9.003 -0.003
9 Na 1 9.000 9.007 -0.007
10 Na 1 9.000 9.004 -0.004
11 Na 1 9.000 8.997 0.003
12 Na 1 9.000 9.001 -0.001
13 Na 1 9.000 9.002 -0.002
14 Na 1 9.000 9.008 -0.008
15 Na 1 9.000 9.002 -0.002
16 Na 1 9.000 9.003 -0.003
17 Na 1 9.000 9.009 -0.009
18 Na 1 9.000 9.002 -0.002
19 Na 1 9.000 9.004 -0.004
20 Na 1 9.000 9.003 -0.003
21 Na 1 9.000 9.001 -0.001
22 Na 1 9.000 9.008 -0.008
23 Na 1 9.000 9.010 -0.010
24 Na 1 9.000 9.001 -0.001
25 Na 1 9.000 9.005 -0.005
26 Na 1 9.000 9.000 0.000
27 Na 1 9.000 9.006 -0.006
28 Na 1 9.000 9.006 -0.006
29 Na 1 9.000 9.005 -0.005
30 Na 1 9.000 9.006 -0.006
31 Na 1 9.000 9.006 -0.006
32 Na 1 9.000 9.004 -0.004
33 Na 1 9.000 9.005 -0.005
34 Na 1 9.000 9.008 -0.008
35 Na 1 9.000 9.007 -0.007
36 Na 1 9.000 9.002 -0.002
37 Na 1 9.000 9.006 -0.006
38 Na 1 9.000 9.005 -0.005
39 Na 1 9.000 9.000 -0.000
40 Na 1 9.000 9.005 -0.005
41 Na 1 9.000 9.004 -0.004
42 Na 1 9.000 9.002 -0.002
43 Na 1 9.000 9.001 -0.001
44 Na 1 9.000 9.003 -0.003
45 Na 1 9.000 9.004 -0.004
46 Na 1 9.000 9.003 -0.003
47 Na 1 9.000 9.002 -0.002
48 Na 1 9.000 9.001 -0.001
49 Na 1 9.000 9.007 -0.007
50 Na 1 9.000 9.003 -0.003
51 Na 1 9.000 9.001 -0.001
52 Na 1 9.000 9.005 -0.005
53 Na 1 9.000 9.003 -0.003
54 Na 1 9.000 9.006 -0.006
55 Na 1 9.000 9.004 -0.004
56 Na 1 9.000 9.000 -0.000
57 Na 1 9.000 8.996 0.004
58 Na 1 9.000 9.006 -0.006
59 Na 1 9.000 9.001 -0.001
60 Na 1 9.000 9.003 -0.003
61 Na 1 9.000 9.003 -0.003
62 Na 1 9.000 8.998 0.002
63 Na 1 9.000 9.000 0.000
64 Na 1 9.000 9.005 -0.005
65 Na 1 9.000 9.008 -0.008
66 Na 1 9.000 9.002 -0.002
67 Na 1 9.000 9.005 -0.005
68 Na 1 9.000 9.007 -0.007
69 Na 1 9.000 9.007 -0.007
70 Na 1 9.000 9.003 -0.003
71 Na 1 9.000 9.002 -0.002
72 Na 1 9.000 9.002 -0.002
73 Na 1 9.000 8.999 0.001
74 Na 1 9.000 9.006 -0.006
75 Na 1 9.000 9.001 -0.001
76 Na 1 9.000 9.002 -0.002
77 Na 1 9.000 9.007 -0.007
78 Na 1 9.000 9.003 -0.003
79 Na 1 9.000 9.003 -0.003
80 Na 1 9.000 8.999 0.001
81 Na 1 9.000 9.008 -0.008
82 Na 1 9.000 9.005 -0.005
83 Na 1 9.000 9.009 -0.009
84 Na 1 9.000 9.001 -0.001
85 Na 1 9.000 9.006 -0.006
86 Na 1 9.000 9.006 -0.006
87 Na 1 9.000 9.004 -0.004
88 Na 1 9.000 9.006 -0.006
89 Na 1 9.000 9.007 -0.007
90 Na 1 9.000 9.000 -0.000
91 Na 1 9.000 9.004 -0.004
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.004 -0.004
94 Na 1 9.000 9.005 -0.005
95 Na 1 9.000 9.003 -0.003
96 Na 1 9.000 9.008 -0.008
97 Na 1 9.000 9.000 0.000
98 Na 1 9.000 9.004 -0.004
99 Na 1 9.000 9.005 -0.005
100 Na 1 9.000 9.002 -0.002
101 Na 1 9.000 9.006 -0.006
102 Na 1 9.000 9.000 -0.000
103 Na 1 9.000 9.004 -0.004
104 Na 1 9.000 9.006 -0.006
105 Na 1 9.000 9.000 -0.000
106 Na 1 9.000 9.008 -0.008
107 Na 1 9.000 9.001 -0.001
108 Na 1 9.000 9.002 -0.002
109 Na 1 9.000 9.007 -0.007
110 Na 1 9.000 9.005 -0.005
111 Na 1 9.000 8.999 0.001
112 Na 1 9.000 9.002 -0.002
113 Na 1 9.000 9.006 -0.006
114 Na 1 9.000 9.006 -0.006
115 Na 1 9.000 9.000 -0.000
116 Na 1 9.000 9.005 -0.005
117 Na 1 9.000 8.999 0.001
118 Na 1 9.000 9.003 -0.003
119 Na 1 9.000 9.002 -0.002
120 Na 1 9.000 9.002 -0.002
121 Na 1 9.000 8.999 0.001
122 Na 1 9.000 9.002 -0.002
123 Na 1 9.000 9.001 -0.001
124 Na 1 9.000 9.002 -0.002
125 Na 1 9.000 9.002 -0.002
126 Na 1 9.000 9.004 -0.004
127 Na 1 9.000 8.999 0.001
128 Na 1 9.000 9.005 -0.005
Total Charge -0.465
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9395270101 0.0604729899
Core density on regular grids: 1151.9948844869 -0.0051155131
Total charge density on r-space grids: 0.0553574767
Total charge density g-space grids: 0.0553574767
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.559896109628426
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na -0.00258250 0.00124656 0.00341586
2 1 Na 0.00305293 0.00460218 -0.00475416
3 1 Na 0.00529041 -0.00217211 0.00243414
4 1 Na -0.00107304 0.00018832 -0.00112843
5 1 Na 0.00327411 -0.00098974 -0.00273460
6 1 Na 0.00070387 -0.00177892 -0.00033689
7 1 Na -0.00027809 -0.00236542 -0.00192230
8 1 Na 0.00225173 -0.00460329 -0.00150963
9 1 Na -0.00378604 -0.00291407 0.00299313
10 1 Na 0.00304101 -0.00113718 -0.00214548
11 1 Na 0.00569934 -0.00560300 -0.00128753
12 1 Na 0.00018617 0.00323882 0.00175618
13 1 Na -0.00021811 0.00506462 -0.00378198
14 1 Na -0.00075022 0.00114844 -0.00274934
15 1 Na 0.00203592 0.00167645 -0.00051984
16 1 Na 0.00030315 0.00186662 -0.00477176
17 1 Na 0.00156973 0.00016694 0.00452709
18 1 Na 0.00385092 0.00483666 -0.00615607
19 1 Na 0.00290249 -0.00113810 0.00187245
20 1 Na -0.00218073 -0.00186268 0.00422661
21 1 Na 0.00236075 0.00043752 -0.00175870
22 1 Na -0.00524802 -0.00045644 0.00434900
23 1 Na -0.00132159 -0.00143869 -0.00409655
24 1 Na 0.00309171 0.00121899 -0.00257365
25 1 Na 0.00356569 -0.00157139 -0.00195313
26 1 Na -0.00273650 -0.00458804 0.00003182
27 1 Na 0.00370493 0.00148705 0.00390467
28 1 Na -0.00506922 -0.00151238 -0.00110726
29 1 Na 0.00462391 0.00174554 0.00223315
30 1 Na -0.00262479 -0.00116226 0.00376114
31 1 Na 0.00201677 0.00084036 -0.00234309
32 1 Na -0.00098315 0.00167627 -0.00419334
33 1 Na -0.00098355 0.00309736 0.00276043
34 1 Na -0.00379820 0.00210522 -0.00117078
35 1 Na 0.00315869 -0.00083737 -0.00160060
36 1 Na -0.00303943 0.00448736 -0.00193098
37 1 Na 0.00569021 -0.00283383 0.00611453
38 1 Na -0.00519685 0.00301437 0.00354235
39 1 Na -0.00159184 0.00206446 -0.00034659
40 1 Na 0.00171150 0.00023727 -0.00267881
41 1 Na -0.00278106 -0.00274592 0.00330459
42 1 Na -0.00470072 0.00404309 -0.00323223
43 1 Na -0.00349050 -0.00511349 0.00543578
44 1 Na -0.00395167 -0.00281787 0.00042283
45 1 Na 0.00492006 0.00376201 0.00140295
46 1 Na 0.00314942 -0.00489966 0.00269790
47 1 Na 0.00177086 -0.00373136 0.00019670
48 1 Na 0.00361688 -0.00146124 -0.00100866
49 1 Na 0.00242805 0.00210480 0.00542009
50 1 Na 0.00106321 0.00592269 -0.00438895
51 1 Na 0.00161892 -0.00052319 -0.00000910
52 1 Na 0.00403105 0.00362936 0.00290884
53 1 Na 0.00324739 -0.00229736 -0.00351853
54 1 Na -0.00114262 -0.00149112 -0.00293441
55 1 Na 0.00251443 0.00247956 0.00448252
56 1 Na 0.00147350 0.00174431 -0.00109038
57 1 Na 0.00263576 0.00158532 -0.00270109
58 1 Na 0.00244483 0.00547729 0.00015662
59 1 Na -0.00241256 -0.00016466 0.00062774
60 1 Na -0.00495504 0.00552836 0.00451125
61 1 Na -0.00417954 0.00004437 0.00601733
62 1 Na 0.00371415 0.00381557 -0.00216772
63 1 Na 0.00108120 -0.00240840 0.00375595
64 1 Na -0.00334640 0.00005312 -0.00125927
65 1 Na 0.00187523 -0.00228837 0.00005516
66 1 Na -0.00145724 0.00032163 0.00099214
67 1 Na 0.00017064 0.00027515 0.00311535
68 1 Na 0.00252640 0.00007591 -0.00378182
69 1 Na 0.00392048 -0.00348780 -0.00297257
70 1 Na -0.00331492 -0.00497751 -0.00376974
71 1 Na -0.00003130 -0.00247519 -0.00514712
72 1 Na 0.00114984 0.00110835 0.00559133
73 1 Na 0.00271630 -0.00478224 0.00182802
74 1 Na -0.00258723 -0.00197190 0.00092996
75 1 Na 0.00201134 -0.00278069 -0.00478362
76 1 Na -0.00011791 -0.00261218 0.00477791
77 1 Na 0.00224253 0.00041118 0.00197148
78 1 Na -0.00279101 -0.00166621 0.00084315
79 1 Na -0.00478098 0.00301552 -0.00457331
80 1 Na -0.00284421 -0.00055551 -0.00368310
81 1 Na -0.00346065 -0.00188651 0.00085241
82 1 Na -0.00212213 -0.00494248 0.00235101
83 1 Na -0.00082774 0.00528708 -0.00083482
84 1 Na -0.00311853 0.00290176 -0.00171428
85 1 Na 0.00396872 0.00371292 -0.00356012
86 1 Na 0.00327806 0.00402879 -0.00377803
87 1 Na 0.00013557 -0.00340279 0.00050769
88 1 Na -0.00206043 -0.00023545 0.00155058
89 1 Na -0.00490672 0.00388102 0.00401744
90 1 Na 0.00274037 0.00244661 0.00299612
91 1 Na -0.00134877 -0.00105127 0.00454036
92 1 Na -0.00667607 -0.00241641 -0.00237087
93 1 Na 0.00538393 -0.00106689 0.00031259
94 1 Na 0.00222766 0.00004759 0.00269889
95 1 Na 0.00387457 -0.00275274 0.00157519
96 1 Na -0.00392772 -0.00327056 -0.00001944
97 1 Na -0.00042039 0.00307140 0.00196766
98 1 Na -0.00390559 -0.00004521 0.00069433
99 1 Na 0.00054563 0.00190993 -0.00039429
100 1 Na -0.00027336 0.00069912 -0.00240414
101 1 Na 0.00575115 0.00102937 0.00569657
102 1 Na 0.00529551 -0.00017203 0.00327882
103 1 Na -0.00327579 0.00466161 0.00364752
104 1 Na 0.00608850 0.00435071 -0.00017880
105 1 Na -0.00388860 -0.00274173 -0.00037120
106 1 Na -0.00509514 0.00385349 -0.00195508
107 1 Na -0.00275067 0.00076131 -0.00064552
108 1 Na 0.00289179 -0.00404077 0.00087499
109 1 Na 0.00188368 -0.00085088 -0.00015812
110 1 Na 0.00342640 0.00486421 0.00462111
111 1 Na -0.00420792 -0.00224155 0.00447350
112 1 Na -0.00012695 0.00122662 -0.00142512
113 1 Na 0.00275593 -0.00150834 0.00228641
114 1 Na -0.00465700 0.00097865 -0.00304075
115 1 Na 0.00402668 0.00518798 0.00260371
116 1 Na -0.00111491 0.00065542 0.00075131
117 1 Na -0.00021941 0.00359106 0.00386630
118 1 Na 0.00075141 -0.00203288 -0.00279925
119 1 Na 0.00046659 0.00065371 0.00489510
120 1 Na -0.00012278 0.00140806 -0.00414095
121 1 Na -0.00478028 0.00513355 0.00242027
122 1 Na 0.00096231 0.00195009 -0.00564471
123 1 Na -0.00129983 0.00144294 0.00201659
124 1 Na 0.00460675 0.00208413 -0.00090012
125 1 Na 0.00164688 -0.00307501 -0.00210738
126 1 Na 0.00420978 0.00507986 0.00404623
127 1 Na 0.00286958 0.00021674 0.00531689
128 1 Na 0.00374738 0.00160195 -0.00307703
SUM OF ATOMIC FORCES 0.03700906 0.03861233 0.03213463 0.06239565
Centre of mass motion (COM): x = 0.0000083389
y = 0.0000094985
z = 0.0000081684
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 49
TIME [fs] = 24.500000
CONSERVED QUANTITY [hartree] = -0.603734214416E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 303.59 272.83
ENERGY DRIFT PER ATOM [K] = 0.481203711272E+02 0.869045328942E+01
POTENTIAL ENERGY[hartree] = -0.603755989611E+04 -0.603757190873E+04
KINETIC ENERGY [hartree] = 0.208829060932E+00 0.204024680538E+00
TEMPERATURE [K] = 346.157 338.193
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4253
Total number of matrix elements: 344493
Average number of particle pairs: 67
Maximum number of particle pairs: 87
Average number of matrix element: 5383
Maximum number of matrix elements: 7047
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4061
Percentage non-zero blocks: 49.19
Average number of blocks per CPU: 64
Maximum number of blocks per CPU: 79
Average number of matrix elements per CPU: 5150
Maximum number of matrix elements per CPU: 6409
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9393696993 0.0606303007
Core density on regular grids: 1151.9948797037 -0.0051202963
Total charge density on r-space grids: 0.0555100044
Total charge density g-space grids: 0.0555100044
1 Broy./Diag. 0.10E+00 4.7 0.02086686 -6037.5513062056 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9393694639 0.0606305361
Core density on regular grids: 1151.9948797037 -0.0051202963
Total charge density on r-space grids: 0.0555102398
Total charge density g-space grids: 0.0555102398
2 Broy./Diag. 0.10E+00 6.8 0.00027079 -6037.5565566241 -5.25E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9393681745 0.0606318255
Core density on regular grids: 1151.9948797037 -0.0051202963
Total charge density on r-space grids: 0.0555115292
Total charge density g-space grids: 0.0555115292
3 Broy./Diag. 0.10E+00 7.7 0.00134522 -6037.5552330053 1.32E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9393676635 0.0606323365
Core density on regular grids: 1151.9948797037 -0.0051202963
Total charge density on r-space grids: 0.0555120402
Total charge density g-space grids: 0.0555120402
4 Broy./Diag. 0.10E+00 8.1 0.00034975 -6037.5545107308 7.22E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9393671461 0.0606328539
Core density on regular grids: 1151.9948797037 -0.0051202963
Total charge density on r-space grids: 0.0555125576
Total charge density g-space grids: 0.0555125576
5 Broy./Diag. 0.10E+00 8.7 0.00040072 -6037.5543530867 1.58E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9393671826 0.0606328174
Core density on regular grids: 1151.9948797037 -0.0051202963
Total charge density on r-space grids: 0.0555125211
Total charge density g-space grids: 0.0555125211
6 Broy./Diag. 0.10E+00 9.5 0.00010506 -6037.5547403107 -3.87E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9393673630 0.0606326370
Core density on regular grids: 1151.9948797037 -0.0051202963
Total charge density on r-space grids: 0.0555123406
Total charge density g-space grids: 0.0555123406
7 Broy./Diag. 0.10E+00 10.4 0.00033182 -6037.5557758870 -1.04E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9393673725 0.0606326275
Core density on regular grids: 1151.9948797037 -0.0051202963
Total charge density on r-space grids: 0.0555123312
Total charge density g-space grids: 0.0555123312
8 Broy./Diag. 0.10E+00 11.5 0.00002454 -6037.5565496904 -7.74E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9393673944 0.0606326056
Core density on regular grids: 1151.9948797037 -0.0051202963
Total charge density on r-space grids: 0.0555123093
Total charge density g-space grids: 0.0555123093
9 Broy./Diag. 0.10E+00 12.8 0.00008585 -6037.5566676456 -1.18E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9393673900 0.0606326100
Core density on regular grids: 1151.9948797037 -0.0051202963
Total charge density on r-space grids: 0.0555123137
Total charge density g-space grids: 0.0555123137
10 Broy./Diag. 0.10E+00 14.2 0.00001879 -6037.5567917772 -1.24E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9393673825 0.0606326175
Core density on regular grids: 1151.9948797037 -0.0051202963
Total charge density on r-space grids: 0.0555123212
Total charge density g-space grids: 0.0555123212
11 Broy./Diag. 0.10E+00 14.2 0.00002603 -6037.5567795915 1.22E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9393673749 0.0606326251
Core density on regular grids: 1151.9948797037 -0.0051202963
Total charge density on r-space grids: 0.0555123287
Total charge density g-space grids: 0.0555123287
12 Broy./Diag. 0.10E+00 14.2 0.00001593 -6037.5567608065 1.88E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9393673702 0.0606326298
Core density on regular grids: 1151.9948797037 -0.0051202963
Total charge density on r-space grids: 0.0555123335
Total charge density g-space grids: 0.0555123335
13 Broy./Diag. 0.10E+00 14.2 0.00001152 -6037.5567246341 3.62E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9393673726 0.0606326274
Core density on regular grids: 1151.9948797037 -0.0051202963
Total charge density on r-space grids: 0.0555123310
Total charge density g-space grids: 0.0555123310
14 Broy./Diag. 0.10E+00 14.2 0.00000478 -6037.5567074411 1.72E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9393673773 0.0606326227
Core density on regular grids: 1151.9948797037 -0.0051202963
Total charge density on r-space grids: 0.0555123264
Total charge density g-space grids: 0.0555123264
15 Broy./Diag. 0.10E+00 14.2 0.00000842 -6037.5567041456 3.30E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9393673770 0.0606326230
Core density on regular grids: 1151.9948797037 -0.0051202963
Total charge density on r-space grids: 0.0555123266
Total charge density g-space grids: 0.0555123266
16 Broy./Diag. 0.10E+00 14.2 0.00000091 -6037.5566862684 1.79E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9393673755 0.0606326245
Core density on regular grids: 1151.9948797037 -0.0051202963
Total charge density on r-space grids: 0.0555123282
Total charge density g-space grids: 0.0555123282
17 Broy./Diag. 0.10E+00 14.2 0.00000332 -6037.5566748871 1.14E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9393673753 0.0606326247
Core density on regular grids: 1151.9948797037 -0.0051202963
Total charge density on r-space grids: 0.0555123284
Total charge density g-space grids: 0.0555123284
18 Broy./Diag. 0.10E+00 14.2 0.00000066 -6037.5566668866 8.00E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9393673750 0.0606326250
Core density on regular grids: 1151.9948797037 -0.0051202963
Total charge density on r-space grids: 0.0555123287
Total charge density g-space grids: 0.0555123287
19 Broy./Diag. 0.10E+00 14.1 0.00000126 -6037.5566648067 2.08E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9393673750 0.0606326250
Core density on regular grids: 1151.9948797037 -0.0051202963
Total charge density on r-space grids: 0.0555123286
Total charge density g-space grids: 0.0555123286
20 Broy./Diag. 0.10E+00 14.2 0.00000065 -6037.5566638595 9.47E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9393673751 0.0606326249
Core density on regular grids: 1151.9948797037 -0.0051202963
Total charge density on r-space grids: 0.0555123286
Total charge density g-space grids: 0.0555123286
21 Broy./Diag. 0.10E+00 14.2 0.00000042 -6037.5566639558 -9.63E-08
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9393673752 0.0606326248
Core density on regular grids: 1151.9948797037 -0.0051202963
Total charge density on r-space grids: 0.0555123285
Total charge density g-space grids: 0.0555123285
22 Broy./Diag. 0.10E+00 14.2 0.00000018 -6037.5566642475 -2.92E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9393673753 0.0606326247
Core density on regular grids: 1151.9948797037 -0.0051202963
Total charge density on r-space grids: 0.0555123284
Total charge density g-space grids: 0.0555123284
23 Broy./Diag. 0.10E+00 14.2 0.00000023 -6037.5566651339 -8.86E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9393673753 0.0606326247
Core density on regular grids: 1151.9948797037 -0.0051202963
Total charge density on r-space grids: 0.0555123284
Total charge density g-space grids: 0.0555123284
24 Broy./Diag. 0.10E+00 14.2 0.00000004 -6037.5566655784 -4.45E-07
*** SCF run converged in 24 steps ***
Electronic density on regular grids: -1151.9393673753 0.0606326247
Core density on regular grids: 1151.9948797037 -0.0051202963
Total charge density on r-space grids: 0.0555123284
Total charge density g-space grids: 0.0555123284
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.86364646352558
Hartree energy: 3418.70497970087990
Exchange-correlation energy: -901.47644412708246
Electronic entropic energy: -0.01810273008868
Fermi energy: 0.04166459070549
Total energy: -6037.55666557842414
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 9.008070 -0.008070
2 Na 1 8.991181 0.008819
3 Na 1 9.001689 -0.001689
4 Na 1 8.993399 0.006601
5 Na 1 8.991530 0.008470
6 Na 1 8.987922 0.012078
7 Na 1 8.987131 0.012869
8 Na 1 8.984789 0.015211
9 Na 1 8.998107 0.001893
10 Na 1 8.983545 0.016455
11 Na 1 8.989937 0.010063
12 Na 1 9.006041 -0.006041
13 Na 1 9.001240 -0.001240
14 Na 1 9.012244 -0.012244
15 Na 1 8.990436 0.009564
16 Na 1 8.979723 0.020277
17 Na 1 9.005813 -0.005813
18 Na 1 9.001283 -0.001283
19 Na 1 9.024806 -0.024806
20 Na 1 9.013209 -0.013209
21 Na 1 8.975949 0.024051
22 Na 1 9.003740 -0.003740
23 Na 1 8.986708 0.013292
24 Na 1 8.960654 0.039346
25 Na 1 9.013465 -0.013465
26 Na 1 8.979331 0.020669
27 Na 1 9.010972 -0.010972
28 Na 1 8.994221 0.005779
29 Na 1 9.002110 -0.002110
30 Na 1 8.976575 0.023425
31 Na 1 9.000826 -0.000826
32 Na 1 8.997498 0.002502
33 Na 1 8.994057 0.005943
34 Na 1 8.995520 0.004480
35 Na 1 9.011668 -0.011668
36 Na 1 9.005993 -0.005993
37 Na 1 9.027775 -0.027775
38 Na 1 9.006359 -0.006359
39 Na 1 9.024996 -0.024996
40 Na 1 8.990496 0.009504
41 Na 1 9.016701 -0.016701
42 Na 1 9.000067 -0.000067
43 Na 1 9.010704 -0.010704
44 Na 1 8.998676 0.001324
45 Na 1 8.992300 0.007700
46 Na 1 8.996337 0.003663
47 Na 1 9.001334 -0.001334
48 Na 1 9.002729 -0.002729
49 Na 1 9.012705 -0.012705
50 Na 1 9.011091 -0.011091
51 Na 1 9.002558 -0.002558
52 Na 1 9.001612 -0.001612
53 Na 1 8.991432 0.008568
54 Na 1 9.016518 -0.016518
55 Na 1 8.998079 0.001921
56 Na 1 9.014377 -0.014377
57 Na 1 9.009091 -0.009091
58 Na 1 8.983810 0.016190
59 Na 1 9.013019 -0.013019
60 Na 1 8.999359 0.000641
61 Na 1 8.995582 0.004418
62 Na 1 8.997319 0.002681
63 Na 1 9.011396 -0.011396
64 Na 1 9.005504 -0.005504
65 Na 1 9.006208 -0.006208
66 Na 1 8.998413 0.001587
67 Na 1 8.996454 0.003546
68 Na 1 8.986827 0.013173
69 Na 1 8.999528 0.000472
70 Na 1 8.972766 0.027234
71 Na 1 8.990741 0.009259
72 Na 1 9.017572 -0.017572
73 Na 1 9.010405 -0.010405
74 Na 1 8.992121 0.007879
75 Na 1 9.009874 -0.009874
76 Na 1 8.982375 0.017625
77 Na 1 9.008672 -0.008672
78 Na 1 8.989314 0.010686
79 Na 1 9.008755 -0.008755
80 Na 1 9.012595 -0.012595
81 Na 1 8.974085 0.025915
82 Na 1 9.000457 -0.000457
83 Na 1 8.999645 0.000355
84 Na 1 9.008043 -0.008043
85 Na 1 9.000113 -0.000113
86 Na 1 9.001386 -0.001386
87 Na 1 8.986242 0.013758
88 Na 1 9.012609 -0.012609
89 Na 1 8.991330 0.008670
90 Na 1 8.986272 0.013728
91 Na 1 9.010259 -0.010259
92 Na 1 9.007526 -0.007526
93 Na 1 8.973061 0.026939
94 Na 1 8.994301 0.005699
95 Na 1 8.998084 0.001916
96 Na 1 9.011350 -0.011350
97 Na 1 8.991521 0.008479
98 Na 1 9.025475 -0.025475
99 Na 1 8.993523 0.006477
100 Na 1 9.015621 -0.015621
101 Na 1 9.013502 -0.013502
102 Na 1 8.996164 0.003836
103 Na 1 8.995611 0.004389
104 Na 1 9.005330 -0.005330
105 Na 1 8.990487 0.009513
106 Na 1 8.987919 0.012081
107 Na 1 8.992030 0.007970
108 Na 1 9.009983 -0.009983
109 Na 1 9.015518 -0.015518
110 Na 1 9.017806 -0.017806
111 Na 1 9.000630 -0.000630
112 Na 1 9.011714 -0.011714
113 Na 1 9.004399 -0.004399
114 Na 1 8.971974 0.028026
115 Na 1 9.000439 -0.000439
116 Na 1 8.978429 0.021571
117 Na 1 9.012562 -0.012562
118 Na 1 8.993053 0.006947
119 Na 1 8.999067 0.000933
120 Na 1 9.011602 -0.011602
121 Na 1 9.004672 -0.004672
122 Na 1 9.003929 -0.003929
123 Na 1 9.016988 -0.016988
124 Na 1 9.013055 -0.013055
125 Na 1 9.012709 -0.012709
126 Na 1 9.007679 -0.007679
127 Na 1 8.983172 0.016828
128 Na 1 8.992746 0.007254
# Total charge 1152.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.007 -0.007
2 Na 1 9.000 9.003 -0.003
3 Na 1 9.000 9.003 -0.003
4 Na 1 9.000 9.002 -0.002
5 Na 1 9.000 9.007 -0.007
6 Na 1 9.000 9.004 -0.004
7 Na 1 9.000 9.009 -0.009
8 Na 1 9.000 9.002 -0.002
9 Na 1 9.000 9.006 -0.006
10 Na 1 9.000 9.004 -0.004
11 Na 1 9.000 8.998 0.002
12 Na 1 9.000 9.000 -0.000
13 Na 1 9.000 9.002 -0.002
14 Na 1 9.000 9.008 -0.008
15 Na 1 9.000 9.002 -0.002
16 Na 1 9.000 9.003 -0.003
17 Na 1 9.000 9.009 -0.009
18 Na 1 9.000 9.002 -0.002
19 Na 1 9.000 9.005 -0.005
20 Na 1 9.000 9.003 -0.003
21 Na 1 9.000 9.001 -0.001
22 Na 1 9.000 9.008 -0.008
23 Na 1 9.000 9.010 -0.010
24 Na 1 9.000 9.001 -0.001
25 Na 1 9.000 9.005 -0.005
26 Na 1 9.000 8.999 0.001
27 Na 1 9.000 9.006 -0.006
28 Na 1 9.000 9.006 -0.006
29 Na 1 9.000 9.005 -0.005
30 Na 1 9.000 9.006 -0.006
31 Na 1 9.000 9.007 -0.007
32 Na 1 9.000 9.004 -0.004
33 Na 1 9.000 9.006 -0.006
34 Na 1 9.000 9.008 -0.008
35 Na 1 9.000 9.008 -0.008
36 Na 1 9.000 9.002 -0.002
37 Na 1 9.000 9.006 -0.006
38 Na 1 9.000 9.005 -0.005
39 Na 1 9.000 9.000 -0.000
40 Na 1 9.000 9.005 -0.005
41 Na 1 9.000 9.004 -0.004
42 Na 1 9.000 9.002 -0.002
43 Na 1 9.000 9.001 -0.001
44 Na 1 9.000 9.002 -0.002
45 Na 1 9.000 9.004 -0.004
46 Na 1 9.000 9.003 -0.003
47 Na 1 9.000 9.002 -0.002
48 Na 1 9.000 9.000 -0.000
49 Na 1 9.000 9.007 -0.007
50 Na 1 9.000 9.003 -0.003
51 Na 1 9.000 9.000 -0.000
52 Na 1 9.000 9.005 -0.005
53 Na 1 9.000 9.003 -0.003
54 Na 1 9.000 9.006 -0.006
55 Na 1 9.000 9.005 -0.005
56 Na 1 9.000 9.000 -0.000
57 Na 1 9.000 8.996 0.004
58 Na 1 9.000 9.006 -0.006
59 Na 1 9.000 9.001 -0.001
60 Na 1 9.000 9.003 -0.003
61 Na 1 9.000 9.004 -0.004
62 Na 1 9.000 8.998 0.002
63 Na 1 9.000 9.000 0.000
64 Na 1 9.000 9.005 -0.005
65 Na 1 9.000 9.008 -0.008
66 Na 1 9.000 9.002 -0.002
67 Na 1 9.000 9.005 -0.005
68 Na 1 9.000 9.007 -0.007
69 Na 1 9.000 9.007 -0.007
70 Na 1 9.000 9.003 -0.003
71 Na 1 9.000 9.002 -0.002
72 Na 1 9.000 9.002 -0.002
73 Na 1 9.000 9.000 -0.000
74 Na 1 9.000 9.006 -0.006
75 Na 1 9.000 9.001 -0.001
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.007 -0.007
78 Na 1 9.000 9.003 -0.003
79 Na 1 9.000 9.003 -0.003
80 Na 1 9.000 8.999 0.001
81 Na 1 9.000 9.009 -0.009
82 Na 1 9.000 9.005 -0.005
83 Na 1 9.000 9.009 -0.009
84 Na 1 9.000 9.001 -0.001
85 Na 1 9.000 9.006 -0.006
86 Na 1 9.000 9.006 -0.006
87 Na 1 9.000 9.004 -0.004
88 Na 1 9.000 9.006 -0.006
89 Na 1 9.000 9.007 -0.007
90 Na 1 9.000 9.001 -0.001
91 Na 1 9.000 9.004 -0.004
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.004 -0.004
94 Na 1 9.000 9.005 -0.005
95 Na 1 9.000 9.004 -0.004
96 Na 1 9.000 9.008 -0.008
97 Na 1 9.000 8.999 0.001
98 Na 1 9.000 9.004 -0.004
99 Na 1 9.000 9.005 -0.005
100 Na 1 9.000 9.002 -0.002
101 Na 1 9.000 9.007 -0.007
102 Na 1 9.000 9.000 -0.000
103 Na 1 9.000 9.004 -0.004
104 Na 1 9.000 9.006 -0.006
105 Na 1 9.000 9.000 -0.000
106 Na 1 9.000 9.008 -0.008
107 Na 1 9.000 9.001 -0.001
108 Na 1 9.000 9.002 -0.002
109 Na 1 9.000 9.007 -0.007
110 Na 1 9.000 9.005 -0.005
111 Na 1 9.000 8.998 0.002
112 Na 1 9.000 9.002 -0.002
113 Na 1 9.000 9.006 -0.006
114 Na 1 9.000 9.006 -0.006
115 Na 1 9.000 9.000 -0.000
116 Na 1 9.000 9.004 -0.004
117 Na 1 9.000 8.999 0.001
118 Na 1 9.000 9.004 -0.004
119 Na 1 9.000 9.002 -0.002
120 Na 1 9.000 9.002 -0.002
121 Na 1 9.000 9.000 0.000
122 Na 1 9.000 9.002 -0.002
123 Na 1 9.000 9.000 -0.000
124 Na 1 9.000 9.003 -0.003
125 Na 1 9.000 9.002 -0.002
126 Na 1 9.000 9.004 -0.004
127 Na 1 9.000 8.998 0.002
128 Na 1 9.000 9.005 -0.005
Total Charge -0.465
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9393673752 0.0606326248
Core density on regular grids: 1151.9948797037 -0.0051202963
Total charge density on r-space grids: 0.0555123285
Total charge density g-space grids: 0.0555123285
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.556665890592740
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na -0.00312281 0.00161160 0.00364851
2 1 Na 0.00279845 0.00476788 -0.00449348
3 1 Na 0.00548413 -0.00193855 0.00284786
4 1 Na -0.00179632 0.00069929 -0.00143515
5 1 Na 0.00252299 -0.00063969 -0.00297095
6 1 Na 0.00045869 -0.00143575 -0.00090140
7 1 Na -0.00057076 -0.00198192 -0.00207173
8 1 Na 0.00283422 -0.00416708 -0.00116402
9 1 Na -0.00339504 -0.00327608 0.00227443
10 1 Na 0.00326633 -0.00189325 -0.00185441
11 1 Na 0.00584906 0.00439172 -0.00101326
12 1 Na -0.00015832 0.00337668 0.00131745
13 1 Na -0.00041138 0.00479703 -0.00325551
14 1 Na -0.00044990 0.00133652 -0.00307431
15 1 Na 0.00225082 0.00107361 -0.00068452
16 1 Na -0.00036670 0.00158017 -0.00490929
17 1 Na 0.00171012 0.00064532 0.00412604
18 1 Na 0.00416104 0.00458040 -0.00632582
19 1 Na 0.00265770 -0.00128570 0.00206182
20 1 Na -0.00190750 -0.00213455 0.00406523
21 1 Na 0.00216932 0.00024660 -0.00248295
22 1 Na -0.00481742 -0.00063441 0.00447286
23 1 Na -0.00186055 -0.00161384 -0.00388642
24 1 Na 0.00458659 0.00125310 -0.00321939
25 1 Na 0.00392282 -0.00069329 -0.00164097
26 1 Na -0.00332726 -0.00507813 -0.00051552
27 1 Na 0.00352938 0.00207661 0.00370084
28 1 Na -0.00528744 -0.00174714 -0.00126714
29 1 Na 0.00579421 0.00163089 0.00148015
30 1 Na -0.00166480 -0.00174454 0.00378400
31 1 Na 0.00220559 0.00029749 -0.00273115
32 1 Na -0.00064282 0.00135272 -0.00454158
33 1 Na -0.00187835 0.00252898 0.00219673
34 1 Na -0.00410063 0.00288260 -0.00039953
35 1 Na 0.00248650 -0.00116068 -0.00133937
36 1 Na -0.00259077 0.00489075 -0.00209076
37 1 Na -0.00407099 -0.00221584 0.00638276
38 1 Na -0.00488527 0.00237434 0.00327470
39 1 Na -0.00182651 0.00225646 -0.00056908
40 1 Na 0.00224481 0.00010922 -0.00292709
41 1 Na -0.00295112 -0.00293881 0.00391418
42 1 Na -0.00447120 0.00450079 -0.00298589
43 1 Na -0.00326192 -0.00482059 0.00562645
44 1 Na -0.00408929 -0.00259261 0.00021418
45 1 Na 0.00568620 0.00450539 0.00119300
46 1 Na 0.00330513 -0.00477207 0.00308788
47 1 Na 0.00155609 -0.00383490 0.00097643
48 1 Na 0.00300116 -0.00199901 -0.00158484
49 1 Na 0.00305445 0.00236491 0.00565464
50 1 Na 0.00080977 0.00619168 -0.00461153
51 1 Na 0.00138199 -0.00067141 -0.00020494
52 1 Na 0.00347076 0.00401909 0.00232079
53 1 Na 0.00301639 -0.00310056 -0.00408356
54 1 Na -0.00134961 -0.00167138 -0.00306937
55 1 Na 0.00317529 0.00256776 -0.00491468
56 1 Na 0.00180928 0.00206175 -0.00089196
57 1 Na 0.00190294 0.00172549 -0.00249901
58 1 Na 0.00179683 0.00550003 -0.00037352
59 1 Na -0.00260678 -0.00034540 0.00009104
60 1 Na -0.00517329 0.00575633 0.00478367
61 1 Na -0.00389121 -0.00030874 0.00543137
62 1 Na 0.00356834 0.00420999 -0.00233350
63 1 Na 0.00126303 -0.00255460 0.00395854
64 1 Na -0.00429258 0.00083728 -0.00158975
65 1 Na 0.00243062 -0.00281939 0.00046320
66 1 Na -0.00160268 0.00067645 0.00053552
67 1 Na 0.00050090 -0.00003715 0.00263699
68 1 Na 0.00211371 -0.00022665 -0.00442079
69 1 Na 0.00367606 -0.00362586 -0.00314116
70 1 Na -0.00366439 -0.00507041 -0.00272375
71 1 Na -0.00035815 -0.00291844 0.00380963
72 1 Na 0.00099788 0.00148770 -0.00396420
73 1 Na 0.00236690 -0.00403429 0.00148586
74 1 Na -0.00199718 -0.00234545 0.00160031
75 1 Na 0.00132646 -0.00248001 -0.00458580
76 1 Na 0.00027509 -0.00193350 0.00490051
77 1 Na 0.00257684 0.00098567 0.00133586
78 1 Na -0.00254521 -0.00184872 0.00136436
79 1 Na -0.00498368 0.00326674 -0.00408999
80 1 Na -0.00307731 -0.00127100 -0.00340020
81 1 Na -0.00302039 -0.00260199 0.00011571
82 1 Na -0.00137196 0.00512446 0.00287622
83 1 Na -0.00064668 -0.00361043 -0.00106524
84 1 Na -0.00280286 0.00243971 -0.00205956
85 1 Na 0.00451026 0.00392577 -0.00325706
86 1 Na 0.00352787 0.00371930 -0.00424977
87 1 Na -0.00000364 -0.00408307 0.00035379
88 1 Na -0.00249139 0.00029455 0.00111029
89 1 Na 0.00503696 0.00326098 0.00522141
90 1 Na 0.00291370 0.00219257 0.00319096
91 1 Na -0.00111581 -0.00124251 0.00491067
92 1 Na -0.00687920 -0.00254686 -0.00253174
93 1 Na 0.00556537 -0.00124065 0.00102329
94 1 Na 0.00247076 -0.00024537 0.00314926
95 1 Na 0.00450025 -0.00335277 0.00053361
96 1 Na -0.00397285 -0.00343735 0.00017125
97 1 Na -0.00073073 0.00291352 0.00253058
98 1 Na -0.00411196 -0.00034548 0.00108947
99 1 Na 0.00036781 0.00164491 -0.00054721
100 1 Na -0.00044608 0.00107877 -0.00258307
101 1 Na -0.00418905 0.00142798 0.00585614
102 1 Na 0.00495494 0.00014820 0.00319754
103 1 Na -0.00349676 -0.00545550 0.00391369
104 1 Na 0.00592210 0.00448121 -0.00026349
105 1 Na -0.00495071 -0.00321799 -0.00058976
106 1 Na -0.00434663 0.00348429 -0.00245926
107 1 Na -0.00315179 0.00156849 -0.00120601
108 1 Na 0.00359166 -0.00456070 0.00108775
109 1 Na 0.00170525 -0.00099053 -0.00047434
110 1 Na 0.00297017 0.00495559 0.00410011
111 1 Na 0.00545624 -0.00135308 0.00478123
112 1 Na -0.00062861 0.00069617 -0.00173960
113 1 Na 0.00406818 -0.00178284 0.00260067
114 1 Na 0.00501135 0.00097876 -0.00352174
115 1 Na 0.00495491 0.00477775 0.00341140
116 1 Na -0.00143610 0.00048634 0.00128712
117 1 Na -0.00040457 0.00392205 0.00405386
118 1 Na 0.00037791 -0.00132382 -0.00290202
119 1 Na 0.00030197 0.00034500 -0.00400655
120 1 Na -0.00077029 0.00176692 -0.00436895
121 1 Na -0.00495783 -0.00516084 0.00205113
122 1 Na 0.00080282 0.00241228 0.00387447
123 1 Na -0.00186123 0.00197963 0.00260218
124 1 Na 0.00434447 0.00134105 -0.00055427
125 1 Na 0.00203973 -0.00320449 -0.00180157
126 1 Na 0.00362671 0.00513747 0.00360136
127 1 Na 0.00323377 0.00083290 -0.00371206
128 1 Na 0.00354421 0.00174078 -0.00326492
SUM OF ATOMIC FORCES 0.04455997 0.02887682 0.00932142 0.05391058
Centre of mass motion (COM): x = 0.0000084538
y = 0.0000095808
z = 0.0000082075
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 50
TIME [fs] = 25.000000
CONSERVED QUANTITY [hartree] = -0.603733952689E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 303.77 273.45
ENERGY DRIFT PER ATOM [K] = 0.545771540022E+02 0.960818730367E+01
POTENTIAL ENERGY[hartree] = -0.603755666589E+04 -0.603757160387E+04
KINETIC ENERGY [hartree] = 0.206181575991E+00 0.204067818447E+00
TEMPERATURE [K] = 341.769 338.265
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4254
Total number of matrix elements: 344574
Average number of particle pairs: 67
Maximum number of particle pairs: 87
Average number of matrix element: 5384
Maximum number of matrix elements: 7047
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4062
Percentage non-zero blocks: 49.20
Average number of blocks per CPU: 64
Maximum number of blocks per CPU: 79
Average number of matrix elements per CPU: 5151
Maximum number of matrix elements per CPU: 6409
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9392287054 0.0607712946
Core density on regular grids: 1151.9948786845 -0.0051213155
Total charge density on r-space grids: 0.0556499791
Total charge density g-space grids: 0.0556499791
1 Broy./Diag. 0.10E+00 4.7 0.02104430 -6037.5515164656 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9392285617 0.0607714383
Core density on regular grids: 1151.9948786845 -0.0051213155
Total charge density on r-space grids: 0.0556501228
Total charge density g-space grids: 0.0556501228
2 Broy./Diag. 0.10E+00 6.8 0.00017705 -6037.5381402601 1.34E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9392277425 0.0607722575
Core density on regular grids: 1151.9948786845 -0.0051213155
Total charge density on r-space grids: 0.0556509420
Total charge density g-space grids: 0.0556509420
3 Broy./Diag. 0.10E+00 7.7 0.00090743 -6037.5443745661 -6.23E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9392274693 0.0607725307
Core density on regular grids: 1151.9948786845 -0.0051213155
Total charge density on r-space grids: 0.0556512152
Total charge density g-space grids: 0.0556512152
4 Broy./Diag. 0.10E+00 8.1 0.00021227 -6037.5490649965 -4.69E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9392271559 0.0607728441
Core density on regular grids: 1151.9948786845 -0.0051213155
Total charge density on r-space grids: 0.0556515285
Total charge density g-space grids: 0.0556515285
5 Broy./Diag. 0.10E+00 8.7 0.00027798 -6037.5526363401 -3.57E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9392271907 0.0607728093
Core density on regular grids: 1151.9948786845 -0.0051213155
Total charge density on r-space grids: 0.0556514938
Total charge density g-space grids: 0.0556514938
6 Broy./Diag. 0.10E+00 9.5 0.00006100 -6037.5540200128 -1.38E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9392273863 0.0607726137
Core density on regular grids: 1151.9948786845 -0.0051213155
Total charge density on r-space grids: 0.0556512981
Total charge density g-space grids: 0.0556512981
7 Broy./Diag. 0.10E+00 10.4 0.00027029 -6037.5538395766 1.80E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9392273830 0.0607726170
Core density on regular grids: 1151.9948786845 -0.0051213155
Total charge density on r-space grids: 0.0556513014
Total charge density g-space grids: 0.0556513014
8 Broy./Diag. 0.10E+00 11.5 0.00001795 -6037.5549257231 -1.09E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9392273539 0.0607726461
Core density on regular grids: 1151.9948786845 -0.0051213155
Total charge density on r-space grids: 0.0556513306
Total charge density g-space grids: 0.0556513306
9 Broy./Diag. 0.10E+00 12.8 0.00008311 -6037.5553459026 -4.20E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9392273489 0.0607726511
Core density on regular grids: 1151.9948786845 -0.0051213155
Total charge density on r-space grids: 0.0556513356
Total charge density g-space grids: 0.0556513356
10 Broy./Diag. 0.10E+00 14.2 0.00001389 -6037.5556311200 -2.85E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9392273425 0.0607726575
Core density on regular grids: 1151.9948786845 -0.0051213155
Total charge density on r-space grids: 0.0556513420
Total charge density g-space grids: 0.0556513420
11 Broy./Diag. 0.10E+00 14.2 0.00002193 -6037.5556616557 -3.05E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9392273448 0.0607726552
Core density on regular grids: 1151.9948786845 -0.0051213155
Total charge density on r-space grids: 0.0556513397
Total charge density g-space grids: 0.0556513397
12 Broy./Diag. 0.10E+00 14.2 0.00001299 -6037.5556032140 5.84E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9392273469 0.0607726531
Core density on regular grids: 1151.9948786845 -0.0051213155
Total charge density on r-space grids: 0.0556513375
Total charge density g-space grids: 0.0556513375
13 Broy./Diag. 0.10E+00 14.2 0.00000955 -6037.5555061376 9.71E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9392273474 0.0607726526
Core density on regular grids: 1151.9948786845 -0.0051213155
Total charge density on r-space grids: 0.0556513371
Total charge density g-space grids: 0.0556513371
14 Broy./Diag. 0.10E+00 14.2 0.00000335 -6037.5554581156 4.80E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9392273480 0.0607726520
Core density on regular grids: 1151.9948786845 -0.0051213155
Total charge density on r-space grids: 0.0556513365
Total charge density g-space grids: 0.0556513365
15 Broy./Diag. 0.10E+00 14.2 0.00000725 -6037.5554441417 1.40E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9392273477 0.0607726523
Core density on regular grids: 1151.9948786845 -0.0051213155
Total charge density on r-space grids: 0.0556513368
Total charge density g-space grids: 0.0556513368
16 Broy./Diag. 0.10E+00 14.2 0.00000070 -6037.5554168347 2.73E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9392273462 0.0607726538
Core density on regular grids: 1151.9948786845 -0.0051213155
Total charge density on r-space grids: 0.0556513383
Total charge density g-space grids: 0.0556513383
17 Broy./Diag. 0.10E+00 14.2 0.00000278 -6037.5554165902 2.44E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9392273462 0.0607726538
Core density on regular grids: 1151.9948786845 -0.0051213155
Total charge density on r-space grids: 0.0556513383
Total charge density g-space grids: 0.0556513383
18 Broy./Diag. 0.10E+00 14.2 0.00000052 -6037.5554085188 8.07E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9392273461 0.0607726539
Core density on regular grids: 1151.9948786845 -0.0051213155
Total charge density on r-space grids: 0.0556513384
Total charge density g-space grids: 0.0556513384
19 Broy./Diag. 0.10E+00 14.2 0.00000077 -6037.5554056810 2.84E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9392273463 0.0607726537
Core density on regular grids: 1151.9948786845 -0.0051213155
Total charge density on r-space grids: 0.0556513382
Total charge density g-space grids: 0.0556513382
20 Broy./Diag. 0.10E+00 14.2 0.00000048 -6037.5554022691 3.41E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9392273465 0.0607726535
Core density on regular grids: 1151.9948786845 -0.0051213155
Total charge density on r-space grids: 0.0556513380
Total charge density g-space grids: 0.0556513380
21 Broy./Diag. 0.10E+00 14.2 0.00000037 -6037.5554003466 1.92E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9392273465 0.0607726535
Core density on regular grids: 1151.9948786845 -0.0051213155
Total charge density on r-space grids: 0.0556513380
Total charge density g-space grids: 0.0556513380
22 Broy./Diag. 0.10E+00 14.2 0.00000009 -6037.5554002968 4.99E-08
*** SCF run converged in 22 steps ***
Electronic density on regular grids: -1151.9392273465 0.0607726535
Core density on regular grids: 1151.9948786845 -0.0051213155
Total charge density on r-space grids: 0.0556513380
Total charge density g-space grids: 0.0556513380
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.86959204775940
Hartree energy: 3418.70167110479861
Exchange-correlation energy: -901.47789731578405
Electronic entropic energy: -0.01802124720296
Fermi energy: 0.04164544376399
Total energy: -6037.55540029675649
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 9.007732 -0.007732
2 Na 1 8.991107 0.008893
3 Na 1 9.001227 -0.001227
4 Na 1 8.993588 0.006412
5 Na 1 8.991638 0.008362
6 Na 1 8.987225 0.012775
7 Na 1 8.986622 0.013378
8 Na 1 8.986568 0.013432
9 Na 1 8.997962 0.002038
10 Na 1 8.981896 0.018104
11 Na 1 8.990765 0.009235
12 Na 1 9.006146 -0.006146
13 Na 1 9.002319 -0.002319
14 Na 1 9.011901 -0.011901
15 Na 1 8.990036 0.009964
16 Na 1 8.980170 0.019830
17 Na 1 9.008162 -0.008162
18 Na 1 9.001460 -0.001460
19 Na 1 9.025440 -0.025440
20 Na 1 9.012901 -0.012901
21 Na 1 8.977210 0.022790
22 Na 1 9.003408 -0.003408
23 Na 1 8.986155 0.013845
24 Na 1 8.960490 0.039510
25 Na 1 9.013842 -0.013842
26 Na 1 8.979241 0.020759
27 Na 1 9.010707 -0.010707
28 Na 1 8.994198 0.005802
29 Na 1 9.001316 -0.001316
30 Na 1 8.976284 0.023716
31 Na 1 9.001037 -0.001037
32 Na 1 8.997305 0.002695
33 Na 1 8.995277 0.004723
34 Na 1 8.991766 0.008234
35 Na 1 9.011746 -0.011746
36 Na 1 9.005662 -0.005662
37 Na 1 9.028047 -0.028047
38 Na 1 9.006982 -0.006982
39 Na 1 9.026361 -0.026361
40 Na 1 8.979985 0.020015
41 Na 1 9.023970 -0.023970
42 Na 1 8.988641 0.011359
43 Na 1 9.012052 -0.012052
44 Na 1 8.998585 0.001415
45 Na 1 8.992336 0.007664
46 Na 1 8.996107 0.003893
47 Na 1 9.001870 -0.001870
48 Na 1 9.000479 -0.000479
49 Na 1 9.014284 -0.014284
50 Na 1 9.010792 -0.010792
51 Na 1 9.003692 -0.003692
52 Na 1 9.001455 -0.001455
53 Na 1 8.991731 0.008269
54 Na 1 9.016694 -0.016694
55 Na 1 8.998644 0.001356
56 Na 1 9.014468 -0.014468
57 Na 1 9.009031 -0.009031
58 Na 1 8.983758 0.016242
59 Na 1 9.013332 -0.013332
60 Na 1 8.999287 0.000713
61 Na 1 8.995781 0.004219
62 Na 1 8.996860 0.003140
63 Na 1 9.011146 -0.011146
64 Na 1 9.005239 -0.005239
65 Na 1 9.007482 -0.007482
66 Na 1 9.000376 -0.000376
67 Na 1 8.997400 0.002600
68 Na 1 8.974504 0.025496
69 Na 1 9.000865 -0.000865
70 Na 1 8.974896 0.025104
71 Na 1 8.990356 0.009644
72 Na 1 9.019285 -0.019285
73 Na 1 9.014805 -0.014805
74 Na 1 8.993943 0.006057
75 Na 1 9.011485 -0.011485
76 Na 1 8.980426 0.019574
77 Na 1 9.009584 -0.009584
78 Na 1 8.989388 0.010612
79 Na 1 9.009333 -0.009333
80 Na 1 9.012978 -0.012978
81 Na 1 8.974451 0.025549
82 Na 1 9.000529 -0.000529
83 Na 1 9.000779 -0.000779
84 Na 1 9.008378 -0.008378
85 Na 1 8.999937 0.000063
86 Na 1 9.001378 -0.001378
87 Na 1 8.985789 0.014211
88 Na 1 9.012561 -0.012561
89 Na 1 8.991833 0.008167
90 Na 1 8.985899 0.014101
91 Na 1 9.010406 -0.010406
92 Na 1 9.007644 -0.007644
93 Na 1 8.972757 0.027243
94 Na 1 8.993936 0.006064
95 Na 1 8.998352 0.001648
96 Na 1 9.011804 -0.011804
97 Na 1 8.991539 0.008461
98 Na 1 9.025802 -0.025802
99 Na 1 8.994166 0.005834
100 Na 1 9.012167 -0.012167
101 Na 1 9.014613 -0.014613
102 Na 1 8.996146 0.003854
103 Na 1 8.995083 0.004917
104 Na 1 9.005078 -0.005078
105 Na 1 8.991233 0.008767
106 Na 1 8.989344 0.010656
107 Na 1 8.998416 0.001584
108 Na 1 8.999297 0.000703
109 Na 1 9.020547 -0.020547
110 Na 1 9.019845 -0.019845
111 Na 1 9.000832 -0.000832
112 Na 1 9.011605 -0.011605
113 Na 1 9.004177 -0.004177
114 Na 1 8.976130 0.023870
115 Na 1 9.000783 -0.000783
116 Na 1 8.978584 0.021416
117 Na 1 9.013665 -0.013665
118 Na 1 8.992961 0.007039
119 Na 1 8.998591 0.001409
120 Na 1 9.011080 -0.011080
121 Na 1 9.000765 -0.000765
122 Na 1 9.004211 -0.004211
123 Na 1 9.017244 -0.017244
124 Na 1 9.013656 -0.013656
125 Na 1 9.012433 -0.012433
126 Na 1 9.007899 -0.007899
127 Na 1 8.983624 0.016376
128 Na 1 8.992826 0.007174
# Total charge 1152.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.007 -0.007
2 Na 1 9.000 9.003 -0.003
3 Na 1 9.000 9.003 -0.003
4 Na 1 9.000 9.002 -0.002
5 Na 1 9.000 9.007 -0.007
6 Na 1 9.000 9.004 -0.004
7 Na 1 9.000 9.009 -0.009
8 Na 1 9.000 9.002 -0.002
9 Na 1 9.000 9.006 -0.006
10 Na 1 9.000 9.004 -0.004
11 Na 1 9.000 8.998 0.002
12 Na 1 9.000 9.001 -0.001
13 Na 1 9.000 9.002 -0.002
14 Na 1 9.000 9.009 -0.009
15 Na 1 9.000 9.002 -0.002
16 Na 1 9.000 9.004 -0.004
17 Na 1 9.000 9.009 -0.009
18 Na 1 9.000 9.002 -0.002
19 Na 1 9.000 9.005 -0.005
20 Na 1 9.000 9.003 -0.003
21 Na 1 9.000 9.001 -0.001
22 Na 1 9.000 9.008 -0.008
23 Na 1 9.000 9.010 -0.010
24 Na 1 9.000 9.001 -0.001
25 Na 1 9.000 9.006 -0.006
26 Na 1 9.000 8.999 0.001
27 Na 1 9.000 9.006 -0.006
28 Na 1 9.000 9.006 -0.006
29 Na 1 9.000 9.004 -0.004
30 Na 1 9.000 9.006 -0.006
31 Na 1 9.000 9.007 -0.007
32 Na 1 9.000 9.004 -0.004
33 Na 1 9.000 9.006 -0.006
34 Na 1 9.000 9.008 -0.008
35 Na 1 9.000 9.008 -0.008
36 Na 1 9.000 9.002 -0.002
37 Na 1 9.000 9.006 -0.006
38 Na 1 9.000 9.005 -0.005
39 Na 1 9.000 9.000 -0.000
40 Na 1 9.000 9.005 -0.005
41 Na 1 9.000 9.004 -0.004
42 Na 1 9.000 9.002 -0.002
43 Na 1 9.000 9.001 -0.001
44 Na 1 9.000 9.003 -0.003
45 Na 1 9.000 9.004 -0.004
46 Na 1 9.000 9.003 -0.003
47 Na 1 9.000 9.001 -0.001
48 Na 1 9.000 9.000 -0.000
49 Na 1 9.000 9.007 -0.007
50 Na 1 9.000 9.003 -0.003
51 Na 1 9.000 9.000 -0.000
52 Na 1 9.000 9.005 -0.005
53 Na 1 9.000 9.003 -0.003
54 Na 1 9.000 9.006 -0.006
55 Na 1 9.000 9.005 -0.005
56 Na 1 9.000 9.000 -0.000
57 Na 1 9.000 8.995 0.005
58 Na 1 9.000 9.006 -0.006
59 Na 1 9.000 9.001 -0.001
60 Na 1 9.000 9.003 -0.003
61 Na 1 9.000 9.004 -0.004
62 Na 1 9.000 8.998 0.002
63 Na 1 9.000 8.999 0.001
64 Na 1 9.000 9.005 -0.005
65 Na 1 9.000 9.008 -0.008
66 Na 1 9.000 9.002 -0.002
67 Na 1 9.000 9.005 -0.005
68 Na 1 9.000 9.007 -0.007
69 Na 1 9.000 9.007 -0.007
70 Na 1 9.000 9.003 -0.003
71 Na 1 9.000 9.002 -0.002
72 Na 1 9.000 9.002 -0.002
73 Na 1 9.000 9.000 -0.000
74 Na 1 9.000 9.006 -0.006
75 Na 1 9.000 9.001 -0.001
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.007 -0.007
78 Na 1 9.000 9.003 -0.003
79 Na 1 9.000 9.003 -0.003
80 Na 1 9.000 8.999 0.001
81 Na 1 9.000 9.009 -0.009
82 Na 1 9.000 9.005 -0.005
83 Na 1 9.000 9.009 -0.009
84 Na 1 9.000 9.000 -0.000
85 Na 1 9.000 9.006 -0.006
86 Na 1 9.000 9.006 -0.006
87 Na 1 9.000 9.004 -0.004
88 Na 1 9.000 9.006 -0.006
89 Na 1 9.000 9.007 -0.007
90 Na 1 9.000 9.001 -0.001
91 Na 1 9.000 9.003 -0.003
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.004 -0.004
94 Na 1 9.000 9.005 -0.005
95 Na 1 9.000 9.004 -0.004
96 Na 1 9.000 9.008 -0.008
97 Na 1 9.000 8.999 0.001
98 Na 1 9.000 9.004 -0.004
99 Na 1 9.000 9.005 -0.005
100 Na 1 9.000 9.002 -0.002
101 Na 1 9.000 9.006 -0.006
102 Na 1 9.000 9.000 -0.000
103 Na 1 9.000 9.004 -0.004
104 Na 1 9.000 9.006 -0.006
105 Na 1 9.000 9.000 -0.000
106 Na 1 9.000 9.008 -0.008
107 Na 1 9.000 9.002 -0.002
108 Na 1 9.000 9.002 -0.002
109 Na 1 9.000 9.008 -0.008
110 Na 1 9.000 9.005 -0.005
111 Na 1 9.000 8.998 0.002
112 Na 1 9.000 9.002 -0.002
113 Na 1 9.000 9.006 -0.006
114 Na 1 9.000 9.006 -0.006
115 Na 1 9.000 9.000 -0.000
116 Na 1 9.000 9.005 -0.005
117 Na 1 9.000 8.999 0.001
118 Na 1 9.000 9.004 -0.004
119 Na 1 9.000 9.002 -0.002
120 Na 1 9.000 9.002 -0.002
121 Na 1 9.000 8.999 0.001
122 Na 1 9.000 9.002 -0.002
123 Na 1 9.000 9.000 -0.000
124 Na 1 9.000 9.003 -0.003
125 Na 1 9.000 9.002 -0.002
126 Na 1 9.000 9.005 -0.005
127 Na 1 9.000 8.998 0.002
128 Na 1 9.000 9.006 -0.006
Total Charge -0.465
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9392273464 0.0607726536
Core density on regular grids: 1151.9948786845 -0.0051213155
Total charge density on r-space grids: 0.0556513381
Total charge density g-space grids: 0.0556513381
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.555403014142030
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na -0.00370108 0.00198152 0.00385101
2 1 Na 0.00252847 -0.00528866 -0.00423403
3 1 Na 0.00568141 -0.00168957 0.00324564
4 1 Na -0.00251720 0.00122125 -0.00173704
5 1 Na 0.00177814 -0.00030719 -0.00311820
6 1 Na 0.00019672 -0.00117062 -0.00139940
7 1 Na -0.00076632 -0.00171181 -0.00241961
8 1 Na 0.00337520 -0.00377913 -0.00082328
9 1 Na -0.00295260 -0.00368812 0.00264255
10 1 Na 0.00388413 -0.00303757 -0.00144347
11 1 Na -0.00437151 0.00368335 -0.00074275
12 1 Na -0.00047647 0.00352043 0.00084087
13 1 Na -0.00060263 0.00451992 -0.00278517
14 1 Na -0.00016816 0.00151992 -0.00343128
15 1 Na 0.00241551 0.00139741 -0.00083578
16 1 Na -0.00103503 0.00127314 -0.00502532
17 1 Na 0.00172911 0.00127114 0.00353467
18 1 Na 0.00446540 0.00438566 -0.00653690
19 1 Na 0.00232595 -0.00146306 0.00236063
20 1 Na -0.00160084 -0.00247298 0.00388613
21 1 Na 0.00194692 0.00002511 -0.00325925
22 1 Na -0.00437609 -0.00078756 0.00462157
23 1 Na -0.00241967 -0.00177703 -0.00373689
24 1 Na -0.00513482 0.00144811 -0.00343527
25 1 Na -0.00541711 -0.00101934 -0.00142902
26 1 Na -0.00389781 0.00420057 -0.00103845
27 1 Na 0.00329558 0.00263259 0.00345666
28 1 Na -0.00546130 -0.00194384 -0.00143987
29 1 Na -0.00317019 0.00147109 0.00119103
30 1 Na -0.00112668 -0.00191514 0.00397326
31 1 Na 0.00240153 -0.00020601 -0.00311240
32 1 Na -0.00031198 0.00108210 -0.00493156
33 1 Na -0.00262180 0.00211690 0.00171981
34 1 Na -0.00428869 0.00332201 -0.00008701
35 1 Na 0.00178410 -0.00148721 -0.00107718
36 1 Na -0.00209389 0.00528900 -0.00227129
37 1 Na -0.00338584 -0.00255959 0.00649794
38 1 Na -0.00458707 0.00168521 0.00301913
39 1 Na -0.00197277 0.00250012 -0.00070699
40 1 Na 0.00279069 -0.00046659 -0.00348194
41 1 Na -0.00317479 -0.00313298 0.00448643
42 1 Na -0.00421846 0.00529855 -0.00231004
43 1 Na -0.00297284 -0.00459711 0.00580605
44 1 Na -0.00423454 -0.00232967 0.00000041
45 1 Na -0.00412419 0.00526435 0.00096772
46 1 Na 0.00346302 -0.00459002 0.00349338
47 1 Na 0.00131291 -0.00398970 0.00175735
48 1 Na 0.00285812 -0.00257857 -0.00174737
49 1 Na 0.00365685 0.00253907 0.00592719
50 1 Na 0.00049720 -0.00381845 -0.00475499
51 1 Na 0.00117510 -0.00089033 -0.00044157
52 1 Na 0.00298959 0.00438071 0.00182568
53 1 Na 0.00276540 -0.00399067 0.00595956
54 1 Na -0.00152021 -0.00182929 -0.00324291
55 1 Na 0.00369994 0.00270932 -0.00427622
56 1 Na 0.00215612 0.00242561 -0.00069947
57 1 Na 0.00142245 0.00153616 -0.00225198
58 1 Na 0.00114223 0.00561869 -0.00090443
59 1 Na -0.00279545 -0.00052349 -0.00043269
60 1 Na -0.00537143 0.00600627 0.00507153
61 1 Na -0.00361145 -0.00062615 0.00494795
62 1 Na 0.00339749 0.00463316 -0.00248992
63 1 Na 0.00143482 -0.00271578 0.00413129
64 1 Na -0.00473236 0.00119775 -0.00195728
65 1 Na 0.00284492 -0.00322084 0.00102343
66 1 Na -0.00176118 0.00001359 0.00004636
67 1 Na 0.00085716 -0.00031919 0.00222155
68 1 Na 0.00113257 -0.00106875 0.00473687
69 1 Na 0.00348267 -0.00377319 -0.00335017
70 1 Na -0.00408022 -0.00525776 -0.00183373
71 1 Na -0.00075060 -0.00317155 0.00295580
72 1 Na 0.00079524 0.00186793 -0.00381474
73 1 Na 0.00203008 -0.00338159 0.00114424
74 1 Na -0.00176816 -0.00284627 0.00192607
75 1 Na 0.00166474 -0.00220114 -0.00438386
76 1 Na 0.00064148 -0.00232487 0.00504637
77 1 Na 0.00296272 0.00155122 0.00174728
78 1 Na -0.00232113 -0.00202876 0.00190001
79 1 Na -0.00516928 0.00348629 -0.00362886
80 1 Na -0.00320784 -0.00202923 -0.00326647
81 1 Na -0.00285320 -0.00297203 -0.00066684
82 1 Na -0.00054273 0.00501787 0.00331789
83 1 Na -0.00050336 -0.00301158 -0.00128462
84 1 Na -0.00250768 0.00202416 -0.00237924
85 1 Na 0.00506041 0.00419586 -0.00300702
86 1 Na -0.00671510 0.00347601 -0.00464975
87 1 Na -0.00018247 0.00485544 0.00018703
88 1 Na -0.00281209 0.00066401 0.00088842
89 1 Na 0.00416238 0.00274470 0.00563192
90 1 Na 0.00311659 0.00195960 0.00340629
91 1 Na -0.00087622 -0.00143895 0.00532034
92 1 Na 0.00283837 -0.00269138 -0.00270763
93 1 Na 0.00572223 -0.00141818 0.00178546
94 1 Na 0.00270471 -0.00054278 0.00358238
95 1 Na -0.00501071 -0.00357793 -0.00005028
96 1 Na -0.00423728 -0.00357857 0.00033803
97 1 Na -0.00109238 0.00273368 0.00305745
98 1 Na 0.00544569 -0.00066966 0.00144326
99 1 Na 0.00019244 0.00139626 -0.00069601
100 1 Na -0.00062359 0.00148690 -0.00276066
101 1 Na -0.00374533 0.00181085 -0.00428880
102 1 Na 0.00456731 0.00047900 0.00336221
103 1 Na -0.00361854 -0.00495615 0.00408295
104 1 Na 0.00570948 -0.00544764 -0.00044601
105 1 Na -0.00611590 -0.00373328 -0.00082720
106 1 Na -0.00368117 0.00316425 -0.00296162
107 1 Na -0.00354380 0.00236526 -0.00175992
108 1 Na 0.00485570 -0.00466416 0.00131062
109 1 Na 0.00154374 -0.00115481 -0.00078718
110 1 Na 0.00253018 -0.00518506 0.00362022
111 1 Na 0.00493743 -0.00080280 -0.00539669
112 1 Na -0.00112714 0.00018844 -0.00202290
113 1 Na 0.00504632 -0.00164319 0.00278063
114 1 Na 0.00496008 0.00110409 -0.00369213
115 1 Na -0.00435567 0.00426721 0.00414854
116 1 Na -0.00176406 0.00028526 0.00182013
117 1 Na -0.00060013 0.00429910 0.00424858
118 1 Na 0.00005752 -0.00168651 -0.00308397
119 1 Na 0.00013419 0.00001512 -0.00335096
120 1 Na -0.00128855 0.00212159 -0.00463898
121 1 Na 0.00501057 -0.00458098 0.00157991
122 1 Na 0.00060940 0.00278481 0.00371305
123 1 Na -0.00208248 0.00237654 0.00281407
124 1 Na 0.00411113 0.00167704 -0.00020567
125 1 Na 0.00239544 -0.00333394 -0.00156236
126 1 Na 0.00322306 0.00526599 0.00318222
127 1 Na 0.00355992 0.00140630 -0.00329160
128 1 Na 0.00333280 0.00188712 -0.00339039
SUM OF ATOMIC FORCES -0.00934254 0.00403170 0.00735050 0.01255259
Centre of mass motion (COM): x = 0.0000085183
y = 0.0000096403
z = 0.0000082362
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 51
TIME [fs] = 25.500000
CONSERVED QUANTITY [hartree] = -0.603733870028E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 275.43 273.49
ENERGY DRIFT PER ATOM [K] = 0.566163895072E+02 0.105299167586E+02
POTENTIAL ENERGY[hartree] = -0.603755540301E+04 -0.603757128620E+04
KINETIC ENERGY [hartree] = 0.205573847638E+00 0.204097348431E+00
TEMPERATURE [K] = 340.761 338.314
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4255
Total number of matrix elements: 344655
Average number of particle pairs: 67
Maximum number of particle pairs: 87
Average number of matrix element: 5386
Maximum number of matrix elements: 7047
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4063
Percentage non-zero blocks: 49.21
Average number of blocks per CPU: 64
Maximum number of blocks per CPU: 79
Average number of matrix elements per CPU: 5153
Maximum number of matrix elements per CPU: 6409
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9392074870 0.0607925130
Core density on regular grids: 1151.9948804567 -0.0051195433
Total charge density on r-space grids: 0.0556729697
Total charge density g-space grids: 0.0556729697
1 Broy./Diag. 0.10E+00 4.7 0.02166008 -6037.5487138567 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9392073378 0.0607926622
Core density on regular grids: 1151.9948804567 -0.0051195433
Total charge density on r-space grids: 0.0556731189
Total charge density g-space grids: 0.0556731189
2 Broy./Diag. 0.10E+00 6.8 0.00020170 -6037.5814881132 -3.28E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9392064427 0.0607935573
Core density on regular grids: 1151.9948804567 -0.0051195433
Total charge density on r-space grids: 0.0556740140
Total charge density g-space grids: 0.0556740140
3 Broy./Diag. 0.10E+00 7.7 0.00113738 -6037.5668882222 1.46E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9392061291 0.0607938709
Core density on regular grids: 1151.9948804567 -0.0051195433
Total charge density on r-space grids: 0.0556743277
Total charge density g-space grids: 0.0556743277
4 Broy./Diag. 0.10E+00 8.1 0.00031229 -6037.5574390526 9.45E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9392057796 0.0607942204
Core density on regular grids: 1151.9948804567 -0.0051195433
Total charge density on r-space grids: 0.0556746772
Total charge density g-space grids: 0.0556746772
5 Broy./Diag. 0.10E+00 8.7 0.00037823 -6037.5512188489 6.22E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9392058029 0.0607941971
Core density on regular grids: 1151.9948804567 -0.0051195433
Total charge density on r-space grids: 0.0556746538
Total charge density g-space grids: 0.0556746538
6 Broy./Diag. 0.10E+00 9.5 0.00010039 -6037.5502889278 9.30E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9392059199 0.0607940801
Core density on regular grids: 1151.9948804567 -0.0051195433
Total charge density on r-space grids: 0.0556745368
Total charge density g-space grids: 0.0556745368
7 Broy./Diag. 0.10E+00 10.4 0.00032504 -6037.5538602819 -3.57E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9392059295 0.0607940705
Core density on regular grids: 1151.9948804567 -0.0051195433
Total charge density on r-space grids: 0.0556745272
Total charge density g-space grids: 0.0556745272
8 Broy./Diag. 0.10E+00 11.5 0.00002401 -6037.5548639292 -1.00E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9392059614 0.0607940386
Core density on regular grids: 1151.9948804567 -0.0051195433
Total charge density on r-space grids: 0.0556744954
Total charge density g-space grids: 0.0556744954
9 Broy./Diag. 0.10E+00 12.7 0.00009937 -6037.5543664676 4.97E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9392059591 0.0607940409
Core density on regular grids: 1151.9948804567 -0.0051195433
Total charge density on r-space grids: 0.0556744976
Total charge density g-space grids: 0.0556744976
10 Broy./Diag. 0.10E+00 14.2 0.00002222 -6037.5542968544 6.96E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9392059538 0.0607940462
Core density on regular grids: 1151.9948804567 -0.0051195433
Total charge density on r-space grids: 0.0556745030
Total charge density g-space grids: 0.0556745030
11 Broy./Diag. 0.10E+00 14.2 0.00003239 -6037.5541907977 1.06E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9392059455 0.0607940545
Core density on regular grids: 1151.9948804567 -0.0051195433
Total charge density on r-space grids: 0.0556745112
Total charge density g-space grids: 0.0556745112
12 Broy./Diag. 0.10E+00 14.2 0.00002041 -6037.5542474292 -5.66E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9392059409 0.0607940591
Core density on regular grids: 1151.9948804567 -0.0051195433
Total charge density on r-space grids: 0.0556745159
Total charge density g-space grids: 0.0556745159
13 Broy./Diag. 0.10E+00 14.2 0.00001352 -6037.5543124095 -6.50E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9392059433 0.0607940567
Core density on regular grids: 1151.9948804567 -0.0051195433
Total charge density on r-space grids: 0.0556745134
Total charge density g-space grids: 0.0556745134
14 Broy./Diag. 0.10E+00 14.2 0.00000606 -6037.5543479136 -3.55E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9392059469 0.0607940531
Core density on regular grids: 1151.9948804567 -0.0051195433
Total charge density on r-space grids: 0.0556745099
Total charge density g-space grids: 0.0556745099
15 Broy./Diag. 0.10E+00 14.2 0.00000790 -6037.5543684787 -2.06E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9392059468 0.0607940532
Core density on regular grids: 1151.9948804567 -0.0051195433
Total charge density on r-space grids: 0.0556745099
Total charge density g-space grids: 0.0556745099
16 Broy./Diag. 0.10E+00 14.2 0.00000111 -6037.5543599040 8.57E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9392059463 0.0607940537
Core density on regular grids: 1151.9948804567 -0.0051195433
Total charge density on r-space grids: 0.0556745104
Total charge density g-space grids: 0.0556745104
17 Broy./Diag. 0.10E+00 14.2 0.00000398 -6037.5543231935 3.67E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9392059461 0.0607940539
Core density on regular grids: 1151.9948804567 -0.0051195433
Total charge density on r-space grids: 0.0556745106
Total charge density g-space grids: 0.0556745106
18 Broy./Diag. 0.10E+00 14.2 0.00000058 -6037.5543087140 1.45E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9392059457 0.0607940543
Core density on regular grids: 1151.9948804567 -0.0051195433
Total charge density on r-space grids: 0.0556745110
Total charge density g-space grids: 0.0556745110
19 Broy./Diag. 0.10E+00 14.1 0.00000128 -6037.5543097578 -1.04E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9392059456 0.0607940544
Core density on regular grids: 1151.9948804567 -0.0051195433
Total charge density on r-space grids: 0.0556745111
Total charge density g-space grids: 0.0556745111
20 Broy./Diag. 0.10E+00 14.1 0.00000062 -6037.5543135753 -3.82E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9392059456 0.0607940544
Core density on regular grids: 1151.9948804567 -0.0051195433
Total charge density on r-space grids: 0.0556745111
Total charge density g-space grids: 0.0556745111
21 Broy./Diag. 0.10E+00 14.1 0.00000041 -6037.5543170126 -3.44E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9392059457 0.0607940543
Core density on regular grids: 1151.9948804567 -0.0051195433
Total charge density on r-space grids: 0.0556745110
Total charge density g-space grids: 0.0556745110
22 Broy./Diag. 0.10E+00 14.2 0.00000017 -6037.5543163384 6.74E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9392059459 0.0607940541
Core density on regular grids: 1151.9948804567 -0.0051195433
Total charge density on r-space grids: 0.0556745108
Total charge density g-space grids: 0.0556745108
23 Broy./Diag. 0.10E+00 14.1 0.00000024 -6037.5543146671 1.67E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9392059459 0.0607940541
Core density on regular grids: 1151.9948804567 -0.0051195433
Total charge density on r-space grids: 0.0556745108
Total charge density g-space grids: 0.0556745108
24 Broy./Diag. 0.10E+00 14.2 0.00000003 -6037.5543144899 1.77E-07
*** SCF run converged in 24 steps ***
Electronic density on regular grids: -1151.9392059459 0.0607940541
Core density on regular grids: 1151.9948804567 -0.0051195433
Total charge density on r-space grids: 0.0556745108
Total charge density g-space grids: 0.0556745108
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.87704170448797
Hartree energy: 3418.69704239421208
Exchange-correlation energy: -901.47970279820663
Electronic entropic energy: -0.01795090453921
Fermi energy: 0.04161467914133
Total energy: -6037.55431448994295
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 9.008166 -0.008166
2 Na 1 8.992369 0.007631
3 Na 1 9.002551 -0.002551
4 Na 1 8.988162 0.011838
5 Na 1 8.995193 0.004807
6 Na 1 8.997708 0.002292
7 Na 1 8.986687 0.013313
8 Na 1 8.989025 0.010975
9 Na 1 8.995345 0.004655
10 Na 1 8.982532 0.017468
11 Na 1 8.993130 0.006870
12 Na 1 9.007287 -0.007287
13 Na 1 8.992317 0.007683
14 Na 1 9.013378 -0.013378
15 Na 1 8.981823 0.018177
16 Na 1 8.983622 0.016378
17 Na 1 8.996820 0.003180
18 Na 1 9.003116 -0.003116
19 Na 1 9.025152 -0.025152
20 Na 1 9.013295 -0.013295
21 Na 1 8.978250 0.021750
22 Na 1 9.003234 -0.003234
23 Na 1 8.983356 0.016644
24 Na 1 8.962009 0.037991
25 Na 1 9.013388 -0.013388
26 Na 1 8.980112 0.019888
27 Na 1 9.011721 -0.011721
28 Na 1 8.994153 0.005847
29 Na 1 9.002089 -0.002089
30 Na 1 8.978669 0.021331
31 Na 1 9.000647 -0.000647
32 Na 1 8.999268 0.000732
33 Na 1 8.994203 0.005797
34 Na 1 8.992233 0.007767
35 Na 1 9.019240 -0.019240
36 Na 1 9.003338 -0.003338
37 Na 1 9.025881 -0.025881
38 Na 1 9.008732 -0.008732
39 Na 1 9.016067 -0.016067
40 Na 1 8.980250 0.019750
41 Na 1 9.023766 -0.023766
42 Na 1 8.987928 0.012072
43 Na 1 9.012902 -0.012902
44 Na 1 8.998394 0.001606
45 Na 1 8.989408 0.010592
46 Na 1 8.995968 0.004032
47 Na 1 9.002649 -0.002649
48 Na 1 9.000277 -0.000277
49 Na 1 9.018082 -0.018082
50 Na 1 9.017019 -0.017019
51 Na 1 9.003723 -0.003723
52 Na 1 9.002212 -0.002212
53 Na 1 8.991880 0.008120
54 Na 1 9.017602 -0.017602
55 Na 1 8.999094 0.000906
56 Na 1 9.016064 -0.016064
57 Na 1 8.998469 0.001531
58 Na 1 8.997124 0.002876
59 Na 1 9.011065 -0.011065
60 Na 1 8.989791 0.010209
61 Na 1 8.996160 0.003840
62 Na 1 9.006246 -0.006246
63 Na 1 9.007959 -0.007959
64 Na 1 9.010690 -0.010690
65 Na 1 9.007817 -0.007817
66 Na 1 8.999279 0.000721
67 Na 1 8.999821 0.000179
68 Na 1 8.974594 0.025406
69 Na 1 9.001308 -0.001308
70 Na 1 8.976443 0.023557
71 Na 1 8.988145 0.011855
72 Na 1 9.018959 -0.018959
73 Na 1 9.014808 -0.014808
74 Na 1 8.993995 0.006005
75 Na 1 9.011160 -0.011160
76 Na 1 8.980218 0.019782
77 Na 1 9.010082 -0.010082
78 Na 1 8.989373 0.010627
79 Na 1 9.009148 -0.009148
80 Na 1 9.012729 -0.012729
81 Na 1 8.974884 0.025116
82 Na 1 8.997471 0.002529
83 Na 1 9.003177 -0.003177
84 Na 1 9.009616 -0.009616
85 Na 1 8.999688 0.000312
86 Na 1 9.002528 -0.002528
87 Na 1 8.986290 0.013710
88 Na 1 9.012754 -0.012754
89 Na 1 8.994564 0.005436
90 Na 1 8.986757 0.013243
91 Na 1 8.999310 0.000690
92 Na 1 9.009802 -0.009802
93 Na 1 8.973103 0.026897
94 Na 1 8.994401 0.005599
95 Na 1 8.986201 0.013799
96 Na 1 9.012338 -0.012338
97 Na 1 8.991614 0.008386
98 Na 1 9.026176 -0.026176
99 Na 1 8.995026 0.004974
100 Na 1 9.012190 -0.012190
101 Na 1 9.020412 -0.020412
102 Na 1 8.985471 0.014529
103 Na 1 8.995681 0.004319
104 Na 1 9.005754 -0.005754
105 Na 1 8.992165 0.007835
106 Na 1 8.988529 0.011471
107 Na 1 8.998374 0.001626
108 Na 1 9.000059 -0.000059
109 Na 1 9.021638 -0.021638
110 Na 1 9.021714 -0.021714
111 Na 1 9.004251 -0.004251
112 Na 1 9.019019 -0.019019
113 Na 1 9.005826 -0.005826
114 Na 1 8.977478 0.022522
115 Na 1 9.001813 -0.001813
116 Na 1 8.978285 0.021715
117 Na 1 9.013343 -0.013343
118 Na 1 8.992989 0.007011
119 Na 1 8.998090 0.001910
120 Na 1 9.012132 -0.012132
121 Na 1 9.001131 -0.001131
122 Na 1 9.003947 -0.003947
123 Na 1 9.018590 -0.018590
124 Na 1 9.002624 -0.002624
125 Na 1 9.013232 -0.013232
126 Na 1 9.006123 -0.006123
127 Na 1 8.983912 0.016088
128 Na 1 8.992658 0.007342
# Total charge 1152.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.007 -0.007
2 Na 1 9.000 9.003 -0.003
3 Na 1 9.000 9.003 -0.003
4 Na 1 9.000 9.002 -0.002
5 Na 1 9.000 9.008 -0.008
6 Na 1 9.000 9.004 -0.004
7 Na 1 9.000 9.010 -0.010
8 Na 1 9.000 9.003 -0.003
9 Na 1 9.000 9.007 -0.007
10 Na 1 9.000 9.003 -0.003
11 Na 1 9.000 8.998 0.002
12 Na 1 9.000 9.001 -0.001
13 Na 1 9.000 9.002 -0.002
14 Na 1 9.000 9.008 -0.008
15 Na 1 9.000 9.001 -0.001
16 Na 1 9.000 9.004 -0.004
17 Na 1 9.000 9.009 -0.009
18 Na 1 9.000 9.002 -0.002
19 Na 1 9.000 9.005 -0.005
20 Na 1 9.000 9.003 -0.003
21 Na 1 9.000 9.001 -0.001
22 Na 1 9.000 9.008 -0.008
23 Na 1 9.000 9.011 -0.011
24 Na 1 9.000 9.001 -0.001
25 Na 1 9.000 9.006 -0.006
26 Na 1 9.000 8.999 0.001
27 Na 1 9.000 9.006 -0.006
28 Na 1 9.000 9.006 -0.006
29 Na 1 9.000 9.004 -0.004
30 Na 1 9.000 9.006 -0.006
31 Na 1 9.000 9.007 -0.007
32 Na 1 9.000 9.004 -0.004
33 Na 1 9.000 9.005 -0.005
34 Na 1 9.000 9.008 -0.008
35 Na 1 9.000 9.008 -0.008
36 Na 1 9.000 9.002 -0.002
37 Na 1 9.000 9.007 -0.007
38 Na 1 9.000 9.005 -0.005
39 Na 1 9.000 9.000 0.000
40 Na 1 9.000 9.005 -0.005
41 Na 1 9.000 9.004 -0.004
42 Na 1 9.000 9.002 -0.002
43 Na 1 9.000 9.001 -0.001
44 Na 1 9.000 9.003 -0.003
45 Na 1 9.000 9.004 -0.004
46 Na 1 9.000 9.003 -0.003
47 Na 1 9.000 9.002 -0.002
48 Na 1 9.000 9.000 -0.000
49 Na 1 9.000 9.007 -0.007
50 Na 1 9.000 9.004 -0.004
51 Na 1 9.000 9.000 -0.000
52 Na 1 9.000 9.005 -0.005
53 Na 1 9.000 9.003 -0.003
54 Na 1 9.000 9.006 -0.006
55 Na 1 9.000 9.004 -0.004
56 Na 1 9.000 9.001 -0.001
57 Na 1 9.000 8.995 0.005
58 Na 1 9.000 9.006 -0.006
59 Na 1 9.000 9.001 -0.001
60 Na 1 9.000 9.002 -0.002
61 Na 1 9.000 9.004 -0.004
62 Na 1 9.000 8.998 0.002
63 Na 1 9.000 9.000 0.000
64 Na 1 9.000 9.006 -0.006
65 Na 1 9.000 9.008 -0.008
66 Na 1 9.000 9.002 -0.002
67 Na 1 9.000 9.005 -0.005
68 Na 1 9.000 9.007 -0.007
69 Na 1 9.000 9.007 -0.007
70 Na 1 9.000 9.003 -0.003
71 Na 1 9.000 9.002 -0.002
72 Na 1 9.000 9.002 -0.002
73 Na 1 9.000 9.000 -0.000
74 Na 1 9.000 9.006 -0.006
75 Na 1 9.000 9.001 -0.001
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.008 -0.008
78 Na 1 9.000 9.003 -0.003
79 Na 1 9.000 9.003 -0.003
80 Na 1 9.000 8.999 0.001
81 Na 1 9.000 9.009 -0.009
82 Na 1 9.000 9.005 -0.005
83 Na 1 9.000 9.009 -0.009
84 Na 1 9.000 9.001 -0.001
85 Na 1 9.000 9.005 -0.005
86 Na 1 9.000 9.006 -0.006
87 Na 1 9.000 9.004 -0.004
88 Na 1 9.000 9.006 -0.006
89 Na 1 9.000 9.007 -0.007
90 Na 1 9.000 9.000 -0.000
91 Na 1 9.000 9.003 -0.003
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.004 -0.004
94 Na 1 9.000 9.005 -0.005
95 Na 1 9.000 9.004 -0.004
96 Na 1 9.000 9.009 -0.009
97 Na 1 9.000 8.999 0.001
98 Na 1 9.000 9.004 -0.004
99 Na 1 9.000 9.005 -0.005
100 Na 1 9.000 9.003 -0.003
101 Na 1 9.000 9.007 -0.007
102 Na 1 9.000 8.999 0.001
103 Na 1 9.000 9.004 -0.004
104 Na 1 9.000 9.006 -0.006
105 Na 1 9.000 9.000 -0.000
106 Na 1 9.000 9.008 -0.008
107 Na 1 9.000 9.002 -0.002
108 Na 1 9.000 9.002 -0.002
109 Na 1 9.000 9.008 -0.008
110 Na 1 9.000 9.005 -0.005
111 Na 1 9.000 8.998 0.002
112 Na 1 9.000 9.002 -0.002
113 Na 1 9.000 9.007 -0.007
114 Na 1 9.000 9.006 -0.006
115 Na 1 9.000 9.000 -0.000
116 Na 1 9.000 9.005 -0.005
117 Na 1 9.000 8.998 0.002
118 Na 1 9.000 9.004 -0.004
119 Na 1 9.000 9.002 -0.002
120 Na 1 9.000 9.002 -0.002
121 Na 1 9.000 8.999 0.001
122 Na 1 9.000 9.002 -0.002
123 Na 1 9.000 9.000 -0.000
124 Na 1 9.000 9.002 -0.002
125 Na 1 9.000 9.002 -0.002
126 Na 1 9.000 9.005 -0.005
127 Na 1 9.000 8.998 0.002
128 Na 1 9.000 9.006 -0.006
Total Charge -0.466
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9392059458 0.0607940542
Core density on regular grids: 1151.9948804567 -0.0051195433
Total charge density on r-space grids: 0.0556745109
Total charge density g-space grids: 0.0556745109
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.554315252241395
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na -0.00430427 0.00234726 0.00404495
2 1 Na 0.00223128 -0.00500130 -0.00395303
3 1 Na 0.00587447 -0.00146385 0.00368575
4 1 Na -0.00366735 0.00222091 -0.00205772
5 1 Na 0.00110676 0.00004377 -0.00327092
6 1 Na -0.00005632 -0.00089389 -0.00181916
7 1 Na -0.00095390 -0.00141611 -0.00279417
8 1 Na 0.00391395 -0.00337966 -0.00054053
9 1 Na -0.00249755 -0.00410659 0.00298557
10 1 Na 0.00409713 -0.00380692 -0.00115119
11 1 Na -0.00404257 0.00296169 -0.00040527
12 1 Na -0.00080935 0.00360398 0.00036365
13 1 Na -0.00121725 0.00470439 -0.00230283
14 1 Na 0.00011224 0.00167842 -0.00376339
15 1 Na 0.00253427 0.00032386 -0.00145876
16 1 Na -0.00180708 0.00098416 -0.00517325
17 1 Na 0.00184550 0.00218029 0.00356701
18 1 Na 0.00467557 0.00411028 -0.00679530
19 1 Na 0.00208009 -0.00165643 0.00250143
20 1 Na -0.00127661 -0.00277643 0.00370253
21 1 Na 0.00166198 -0.00027099 -0.00411394
22 1 Na -0.00386124 -0.00087571 0.00484449
23 1 Na -0.00300559 -0.00200883 -0.00354561
24 1 Na -0.00399586 0.00160198 -0.00345643
25 1 Na -0.00496389 -0.00137916 -0.00113321
26 1 Na -0.00442163 0.00385286 -0.00154177
27 1 Na 0.00301405 0.00318355 0.00323189
28 1 Na -0.00567149 -0.00210082 -0.00161787
29 1 Na -0.00248949 0.00129401 0.00085597
30 1 Na -0.00060055 -0.00204972 0.00416947
31 1 Na 0.00260881 -0.00072275 -0.00345897
32 1 Na 0.00012003 0.00072795 0.00416689
33 1 Na -0.00369282 0.00209516 0.00110347
34 1 Na -0.00450532 0.00372723 0.00022847
35 1 Na 0.00105404 -0.00173854 -0.00079795
36 1 Na -0.00162904 -0.00417137 -0.00241006
37 1 Na -0.00229143 -0.00333851 0.00664798
38 1 Na -0.00434499 0.00196974 0.00271758
39 1 Na -0.00254337 0.00310333 -0.00085628
40 1 Na 0.00332798 -0.00073081 -0.00366385
41 1 Na -0.00335573 -0.00332918 0.00510097
42 1 Na -0.00404219 0.00570348 -0.00204925
43 1 Na -0.00271952 -0.00435209 0.00592570
44 1 Na -0.00437924 -0.00207884 -0.00019581
45 1 Na -0.00333988 -0.00460901 0.00084306
46 1 Na 0.00363544 -0.00441642 0.00394163
47 1 Na 0.00107177 -0.00416896 0.00252498
48 1 Na 0.00272361 -0.00316660 -0.00194216
49 1 Na 0.00427007 0.00274720 0.00621187
50 1 Na 0.00006381 -0.00359520 -0.00481293
51 1 Na 0.00090250 -0.00109261 -0.00062085
52 1 Na 0.00256729 0.00475987 0.00136352
53 1 Na 0.00251900 -0.00495326 0.00551356
54 1 Na -0.00169745 -0.00195494 -0.00340653
55 1 Na 0.00428269 0.00287899 -0.00365708
56 1 Na 0.00143642 0.00283212 -0.00049811
57 1 Na 0.00053058 0.00131652 -0.00244652
58 1 Na 0.00155591 0.00560911 -0.00125128
59 1 Na -0.00298735 -0.00065124 -0.00101176
60 1 Na -0.00518725 0.00586771 0.00539103
61 1 Na -0.00335572 -0.00092857 0.00444274
62 1 Na 0.00323382 0.00507836 -0.00269410
63 1 Na 0.00163495 -0.00287223 0.00432484
64 1 Na 0.00432930 0.00149458 -0.00235370
65 1 Na 0.00335920 -0.00357334 0.00156109
66 1 Na -0.00192235 0.00037500 -0.00046218
67 1 Na 0.00111948 -0.00063522 0.00176712
68 1 Na 0.00059782 -0.00137270 0.00404196
69 1 Na 0.00322144 -0.00396269 -0.00355815
70 1 Na -0.00447880 -0.00545838 -0.00101482
71 1 Na -0.00111065 -0.00347784 0.00211714
72 1 Na 0.00062336 0.00223887 -0.00367373
73 1 Na 0.00173879 -0.00270297 0.00080683
74 1 Na -0.00148734 -0.00337718 0.00227362
75 1 Na 0.00198767 -0.00192729 -0.00417681
76 1 Na 0.00099786 -0.00160032 0.00521120
77 1 Na 0.00335914 0.00211815 0.00107944
78 1 Na -0.00205213 -0.00222567 0.00242203
79 1 Na -0.00533946 0.00373541 -0.00317319
80 1 Na -0.00335005 -0.00286158 -0.00312141
81 1 Na -0.00265372 -0.00333241 -0.00147988
82 1 Na 0.00066787 0.00445235 -0.00645219
83 1 Na -0.00029232 -0.00237411 -0.00146270
84 1 Na -0.00219633 0.00163908 -0.00167287
85 1 Na -0.00525101 0.00450841 -0.00279661
86 1 Na -0.00651491 0.00323276 -0.00499273
87 1 Na -0.00035193 0.00421907 0.00001188
88 1 Na -0.00316050 0.00102626 0.00063155
89 1 Na 0.00324702 0.00236709 -0.00460511
90 1 Na 0.00330370 0.00172184 0.00365282
91 1 Na -0.00027155 -0.00155429 -0.00331195
92 1 Na 0.00266928 -0.00289117 -0.00289640
93 1 Na 0.00591811 -0.00157680 0.00250432
94 1 Na 0.00290679 -0.00084445 0.00404888
95 1 Na -0.00423421 -0.00406411 -0.00060461
96 1 Na 0.00560640 -0.00376930 0.00053859
97 1 Na -0.00144866 0.00255290 0.00358870
98 1 Na 0.00530824 -0.00098133 0.00179360
99 1 Na 0.00002593 0.00109304 -0.00085062
100 1 Na -0.00073698 0.00185627 -0.00291310
101 1 Na -0.00323630 0.00213750 -0.00403504
102 1 Na 0.00422924 0.00128421 0.00394629
103 1 Na -0.00376269 -0.00446562 0.00425925
104 1 Na 0.00542176 -0.00514089 -0.00065633
105 1 Na 0.00401342 -0.00402807 -0.00100810
106 1 Na -0.00303681 0.00290828 -0.00349450
107 1 Na -0.00402239 0.00314042 -0.00231557
108 1 Na -0.00505047 0.00536764 0.00158793
109 1 Na 0.00141711 -0.00132301 -0.00109407
110 1 Na 0.00209357 -0.00496505 0.00311136
111 1 Na 0.00453626 -0.00027590 -0.00517029
112 1 Na -0.00163048 -0.00034122 -0.00238651
113 1 Na -0.00457147 -0.00145215 0.00297835
114 1 Na 0.00487981 0.00125476 -0.00404726
115 1 Na -0.00347320 0.00381816 0.00491830
116 1 Na -0.00112189 0.00015050 0.00234504
117 1 Na -0.00075354 0.00466246 0.00445937
118 1 Na -0.00027201 -0.00202441 -0.00324871
119 1 Na -0.00006008 -0.00028470 -0.00274015
120 1 Na -0.00182419 0.00146975 -0.00483604
121 1 Na 0.00474060 -0.00435635 0.00123291
122 1 Na 0.00042805 0.00315405 0.00361742
123 1 Na -0.00227167 0.00275009 0.00301466
124 1 Na 0.00394636 0.00056787 -0.00030152
125 1 Na 0.00273033 -0.00348221 -0.00132398
126 1 Na 0.00281587 0.00536853 0.00274121
127 1 Na 0.00386624 0.00196858 -0.00290735
128 1 Na 0.00311147 0.00203619 -0.00354707
SUM OF ATOMIC FORCES -0.01174985 -0.00858202 -0.01468920 0.02067566
Centre of mass motion (COM): x = 0.0000084797
y = 0.0000096339
z = 0.0000082241
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 52
TIME [fs] = 26.000000
CONSERVED QUANTITY [hartree] = -0.603733788028E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 303.52 274.06
ENERGY DRIFT PER ATOM [K] = 0.586393318221E+02 0.114550978176E+02
POTENTIAL ENERGY[hartree] = -0.603755431525E+04 -0.603757095984E+04
KINETIC ENERGY [hartree] = 0.205403619228E+00 0.204122469023E+00
TEMPERATURE [K] = 340.479 338.355
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4260
Total number of matrix elements: 345060
Average number of particle pairs: 67
Maximum number of particle pairs: 87
Average number of matrix element: 5392
Maximum number of matrix elements: 7047
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4068
Percentage non-zero blocks: 49.27
Average number of blocks per CPU: 64
Maximum number of blocks per CPU: 79
Average number of matrix elements per CPU: 5159
Maximum number of matrix elements per CPU: 6409
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9391706688 0.0608293312
Core density on regular grids: 1151.9948806459 -0.0051193541
Total charge density on r-space grids: 0.0557099771
Total charge density g-space grids: 0.0557099771
1 Broy./Diag. 0.10E+00 4.7 0.02045685 -6037.5448071404 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9391703788 0.0608296212
Core density on regular grids: 1151.9948806459 -0.0051193541
Total charge density on r-space grids: 0.0557102671
Total charge density g-space grids: 0.0557102671
2 Broy./Diag. 0.10E+00 6.8 0.00028180 -6037.5502639278 -5.46E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9391686365 0.0608313635
Core density on regular grids: 1151.9948806459 -0.0051193541
Total charge density on r-space grids: 0.0557120094
Total charge density g-space grids: 0.0557120094
3 Broy./Diag. 0.10E+00 7.7 0.00158389 -6037.5483711945 1.89E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9391680751 0.0608319249
Core density on regular grids: 1151.9948806459 -0.0051193541
Total charge density on r-space grids: 0.0557125708
Total charge density g-space grids: 0.0557125708
4 Broy./Diag. 0.10E+00 8.1 0.00030639 -6037.5478098767 5.61E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9391674772 0.0608325228
Core density on regular grids: 1151.9948806459 -0.0051193541
Total charge density on r-space grids: 0.0557131687
Total charge density g-space grids: 0.0557131687
5 Broy./Diag. 0.10E+00 8.7 0.00036554 -6037.5475990607 2.11E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9391675439 0.0608324561
Core density on regular grids: 1151.9948806459 -0.0051193541
Total charge density on r-space grids: 0.0557131020
Total charge density g-space grids: 0.0557131020
6 Broy./Diag. 0.10E+00 9.5 0.00011937 -6037.5482001297 -6.01E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9391678036 0.0608321964
Core density on regular grids: 1151.9948806459 -0.0051193541
Total charge density on r-space grids: 0.0557128423
Total charge density g-space grids: 0.0557128423
7 Broy./Diag. 0.10E+00 10.4 0.00035410 -6037.5493982110 -1.20E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9391678130 0.0608321870
Core density on regular grids: 1151.9948806459 -0.0051193541
Total charge density on r-space grids: 0.0557128329
Total charge density g-space grids: 0.0557128329
8 Broy./Diag. 0.10E+00 11.5 0.00003218 -6037.5504781756 -1.08E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9391678313 0.0608321687
Core density on regular grids: 1151.9948806459 -0.0051193541
Total charge density on r-space grids: 0.0557128146
Total charge density g-space grids: 0.0557128146
9 Broy./Diag. 0.10E+00 12.7 0.00012761 -6037.5506822999 -2.04E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9391678221 0.0608321779
Core density on regular grids: 1151.9948806459 -0.0051193541
Total charge density on r-space grids: 0.0557128238
Total charge density g-space grids: 0.0557128238
10 Broy./Diag. 0.10E+00 14.1 0.00002715 -6037.5509067947 -2.24E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9391678079 0.0608321921
Core density on regular grids: 1151.9948806459 -0.0051193541
Total charge density on r-space grids: 0.0557128380
Total charge density g-space grids: 0.0557128380
11 Broy./Diag. 0.10E+00 14.2 0.00003588 -6037.5508791609 2.76E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9391677968 0.0608322032
Core density on regular grids: 1151.9948806459 -0.0051193541
Total charge density on r-space grids: 0.0557128491
Total charge density g-space grids: 0.0557128491
12 Broy./Diag. 0.10E+00 14.2 0.00001772 -6037.5508305339 4.86E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9391677913 0.0608322087
Core density on regular grids: 1151.9948806459 -0.0051193541
Total charge density on r-space grids: 0.0557128546
Total charge density g-space grids: 0.0557128546
13 Broy./Diag. 0.10E+00 14.2 0.00001099 -6037.5507531030 7.74E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9391677954 0.0608322046
Core density on regular grids: 1151.9948806459 -0.0051193541
Total charge density on r-space grids: 0.0557128505
Total charge density g-space grids: 0.0557128505
14 Broy./Diag. 0.10E+00 14.2 0.00000683 -6037.5507210317 3.21E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9391678011 0.0608321989
Core density on regular grids: 1151.9948806459 -0.0051193541
Total charge density on r-space grids: 0.0557128448
Total charge density g-space grids: 0.0557128448
15 Broy./Diag. 0.10E+00 14.2 0.00000913 -6037.5507043977 1.66E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9391678007 0.0608321993
Core density on regular grids: 1151.9948806459 -0.0051193541
Total charge density on r-space grids: 0.0557128452
Total charge density g-space grids: 0.0557128452
16 Broy./Diag. 0.10E+00 14.2 0.00000098 -6037.5506697175 3.47E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9391677991 0.0608322009
Core density on regular grids: 1151.9948806459 -0.0051193541
Total charge density on r-space grids: 0.0557128468
Total charge density g-space grids: 0.0557128468
17 Broy./Diag. 0.10E+00 14.2 0.00000294 -6037.5506564090 1.33E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9391677986 0.0608322014
Core density on regular grids: 1151.9948806459 -0.0051193541
Total charge density on r-space grids: 0.0557128473
Total charge density g-space grids: 0.0557128473
18 Broy./Diag. 0.10E+00 14.2 0.00000098 -6037.5506434131 1.30E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9391677982 0.0608322018
Core density on regular grids: 1151.9948806459 -0.0051193541
Total charge density on r-space grids: 0.0557128477
Total charge density g-space grids: 0.0557128477
19 Broy./Diag. 0.10E+00 14.2 0.00000102 -6037.5506394094 4.00E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9391677983 0.0608322017
Core density on regular grids: 1151.9948806459 -0.0051193541
Total charge density on r-space grids: 0.0557128476
Total charge density g-space grids: 0.0557128476
20 Broy./Diag. 0.10E+00 14.2 0.00000068 -6037.5506382304 1.18E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9391677984 0.0608322016
Core density on regular grids: 1151.9948806459 -0.0051193541
Total charge density on r-space grids: 0.0557128475
Total charge density g-space grids: 0.0557128475
21 Broy./Diag. 0.10E+00 14.1 0.00000042 -6037.5506386567 -4.26E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9391677985 0.0608322015
Core density on regular grids: 1151.9948806459 -0.0051193541
Total charge density on r-space grids: 0.0557128474
Total charge density g-space grids: 0.0557128474
22 Broy./Diag. 0.10E+00 14.2 0.00000017 -6037.5506390057 -3.49E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9391677986 0.0608322014
Core density on regular grids: 1151.9948806459 -0.0051193541
Total charge density on r-space grids: 0.0557128473
Total charge density g-space grids: 0.0557128473
23 Broy./Diag. 0.10E+00 14.2 0.00000029 -6037.5506401560 -1.15E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9391677986 0.0608322014
Core density on regular grids: 1151.9948806459 -0.0051193541
Total charge density on r-space grids: 0.0557128473
Total charge density g-space grids: 0.0557128473
24 Broy./Diag. 0.10E+00 14.2 0.00000003 -6037.5506410199 -8.64E-07
*** SCF run converged in 24 steps ***
Electronic density on regular grids: -1151.9391677986 0.0608322014
Core density on regular grids: 1151.9948806459 -0.0051193541
Total charge density on r-space grids: 0.0557128473
Total charge density g-space grids: 0.0557128473
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.88558515083150
Hartree energy: 3418.69363113411964
Exchange-correlation energy: -901.48122622967708
Electronic entropic energy: -0.01788618907119
Fermi energy: 0.04159003820909
Total energy: -6037.55064101985954
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 9.008920 -0.008920
2 Na 1 8.992358 0.007642
3 Na 1 9.003741 -0.003741
4 Na 1 8.983924 0.016076
5 Na 1 8.998733 0.001267
6 Na 1 8.997526 0.002474
7 Na 1 8.984971 0.015029
8 Na 1 8.988310 0.011690
9 Na 1 8.994348 0.005652
10 Na 1 8.986862 0.013138
11 Na 1 8.989463 0.010537
12 Na 1 9.007677 -0.007677
13 Na 1 8.992514 0.007486
14 Na 1 9.015571 -0.015571
15 Na 1 8.982951 0.017049
16 Na 1 8.982759 0.017241
17 Na 1 9.001281 -0.001281
18 Na 1 8.991685 0.008315
19 Na 1 9.025051 -0.025051
20 Na 1 9.016349 -0.016349
21 Na 1 8.977821 0.022179
22 Na 1 9.003801 -0.003801
23 Na 1 8.981023 0.018977
24 Na 1 8.959646 0.040354
25 Na 1 9.019482 -0.019482
26 Na 1 8.978120 0.021880
27 Na 1 9.017185 -0.017185
28 Na 1 8.993786 0.006214
29 Na 1 9.001113 -0.001113
30 Na 1 8.987660 0.012340
31 Na 1 9.000401 -0.000401
32 Na 1 8.999484 0.000516
33 Na 1 8.993954 0.006046
34 Na 1 8.993605 0.006395
35 Na 1 9.019603 -0.019603
36 Na 1 9.003003 -0.003003
37 Na 1 9.029771 -0.029771
38 Na 1 9.006171 -0.006171
39 Na 1 9.015456 -0.015456
40 Na 1 8.980757 0.019243
41 Na 1 9.023084 -0.023084
42 Na 1 8.987775 0.012225
43 Na 1 9.013100 -0.013100
44 Na 1 8.997749 0.002251
45 Na 1 8.988704 0.011296
46 Na 1 8.995613 0.004387
47 Na 1 9.006291 -0.006291
48 Na 1 8.994687 0.005313
49 Na 1 9.019504 -0.019504
50 Na 1 9.016595 -0.016595
51 Na 1 9.004251 -0.004251
52 Na 1 9.006019 -0.006019
53 Na 1 8.991523 0.008477
54 Na 1 9.016896 -0.016896
55 Na 1 8.999964 0.000036
56 Na 1 9.016327 -0.016327
57 Na 1 8.999554 0.000446
58 Na 1 8.995638 0.004362
59 Na 1 9.012349 -0.012349
60 Na 1 8.993564 0.006436
61 Na 1 8.991068 0.008932
62 Na 1 9.008197 -0.008197
63 Na 1 9.004223 -0.004223
64 Na 1 9.010478 -0.010478
65 Na 1 9.008911 -0.008911
66 Na 1 8.985842 0.014158
67 Na 1 9.005597 -0.005597
68 Na 1 8.971823 0.028177
69 Na 1 9.003703 -0.003703
70 Na 1 8.977037 0.022963
71 Na 1 8.989563 0.010437
72 Na 1 9.018378 -0.018378
73 Na 1 9.016892 -0.016892
74 Na 1 8.995320 0.004680
75 Na 1 9.012648 -0.012648
76 Na 1 8.980847 0.019153
77 Na 1 9.009933 -0.009933
78 Na 1 8.988872 0.011128
79 Na 1 9.009308 -0.009308
80 Na 1 9.012364 -0.012364
81 Na 1 8.974910 0.025090
82 Na 1 9.002837 -0.002837
83 Na 1 9.001826 -0.001826
84 Na 1 9.003355 -0.003355
85 Na 1 8.999879 0.000121
86 Na 1 8.999522 0.000478
87 Na 1 8.991758 0.008242
88 Na 1 9.015710 -0.015710
89 Na 1 8.997133 0.002867
90 Na 1 8.986113 0.013887
91 Na 1 8.991437 0.008563
92 Na 1 8.996070 0.003930
93 Na 1 8.979555 0.020445
94 Na 1 8.983216 0.016784
95 Na 1 8.986910 0.013090
96 Na 1 9.012142 -0.012142
97 Na 1 8.993407 0.006593
98 Na 1 9.028057 -0.028057
99 Na 1 9.003166 -0.003166
100 Na 1 9.012137 -0.012137
101 Na 1 9.022236 -0.022236
102 Na 1 8.980731 0.019269
103 Na 1 8.997200 0.002800
104 Na 1 9.006393 -0.006393
105 Na 1 8.992998 0.007002
106 Na 1 8.989190 0.010810
107 Na 1 8.999858 0.000142
108 Na 1 9.001016 -0.001016
109 Na 1 9.022106 -0.022106
110 Na 1 9.021792 -0.021792
111 Na 1 9.005222 -0.005222
112 Na 1 9.018566 -0.018566
113 Na 1 9.007593 -0.007593
114 Na 1 8.975170 0.024830
115 Na 1 8.990100 0.009900
116 Na 1 8.981941 0.018059
117 Na 1 9.014765 -0.014765
118 Na 1 8.993615 0.006385
119 Na 1 8.998144 0.001856
120 Na 1 9.013442 -0.013442
121 Na 1 9.001614 -0.001614
122 Na 1 8.992080 0.007920
123 Na 1 9.019518 -0.019518
124 Na 1 9.005692 -0.005692
125 Na 1 9.020861 -0.020861
126 Na 1 9.007578 -0.007578
127 Na 1 8.980707 0.019293
128 Na 1 8.993708 0.006292
# Total charge 1152.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.007 -0.007
2 Na 1 9.000 9.003 -0.003
3 Na 1 9.000 9.002 -0.002
4 Na 1 9.000 9.002 -0.002
5 Na 1 9.000 9.008 -0.008
6 Na 1 9.000 9.005 -0.005
7 Na 1 9.000 9.010 -0.010
8 Na 1 9.000 9.002 -0.002
9 Na 1 9.000 9.006 -0.006
10 Na 1 9.000 9.004 -0.004
11 Na 1 9.000 8.997 0.003
12 Na 1 9.000 9.001 -0.001
13 Na 1 9.000 9.002 -0.002
14 Na 1 9.000 9.009 -0.009
15 Na 1 9.000 9.002 -0.002
16 Na 1 9.000 9.004 -0.004
17 Na 1 9.000 9.009 -0.009
18 Na 1 9.000 9.002 -0.002
19 Na 1 9.000 9.005 -0.005
20 Na 1 9.000 9.003 -0.003
21 Na 1 9.000 9.001 -0.001
22 Na 1 9.000 9.008 -0.008
23 Na 1 9.000 9.011 -0.011
24 Na 1 9.000 9.000 0.000
25 Na 1 9.000 9.007 -0.007
26 Na 1 9.000 8.999 0.001
27 Na 1 9.000 9.006 -0.006
28 Na 1 9.000 9.006 -0.006
29 Na 1 9.000 9.004 -0.004
30 Na 1 9.000 9.006 -0.006
31 Na 1 9.000 9.007 -0.007
32 Na 1 9.000 9.004 -0.004
33 Na 1 9.000 9.005 -0.005
34 Na 1 9.000 9.008 -0.008
35 Na 1 9.000 9.008 -0.008
36 Na 1 9.000 9.002 -0.002
37 Na 1 9.000 9.007 -0.007
38 Na 1 9.000 9.005 -0.005
39 Na 1 9.000 9.000 0.000
40 Na 1 9.000 9.005 -0.005
41 Na 1 9.000 9.004 -0.004
42 Na 1 9.000 9.002 -0.002
43 Na 1 9.000 9.001 -0.001
44 Na 1 9.000 9.002 -0.002
45 Na 1 9.000 9.005 -0.005
46 Na 1 9.000 9.004 -0.004
47 Na 1 9.000 9.002 -0.002
48 Na 1 9.000 8.999 0.001
49 Na 1 9.000 9.007 -0.007
50 Na 1 9.000 9.004 -0.004
51 Na 1 9.000 9.000 -0.000
52 Na 1 9.000 9.005 -0.005
53 Na 1 9.000 9.003 -0.003
54 Na 1 9.000 9.006 -0.006
55 Na 1 9.000 9.004 -0.004
56 Na 1 9.000 9.001 -0.001
57 Na 1 9.000 8.995 0.005
58 Na 1 9.000 9.006 -0.006
59 Na 1 9.000 9.001 -0.001
60 Na 1 9.000 9.002 -0.002
61 Na 1 9.000 9.003 -0.003
62 Na 1 9.000 8.997 0.003
63 Na 1 9.000 9.000 0.000
64 Na 1 9.000 9.006 -0.006
65 Na 1 9.000 9.008 -0.008
66 Na 1 9.000 9.001 -0.001
67 Na 1 9.000 9.006 -0.006
68 Na 1 9.000 9.007 -0.007
69 Na 1 9.000 9.007 -0.007
70 Na 1 9.000 9.003 -0.003
71 Na 1 9.000 9.002 -0.002
72 Na 1 9.000 9.002 -0.002
73 Na 1 9.000 9.000 -0.000
74 Na 1 9.000 9.006 -0.006
75 Na 1 9.000 9.000 -0.000
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.008 -0.008
78 Na 1 9.000 9.003 -0.003
79 Na 1 9.000 9.003 -0.003
80 Na 1 9.000 8.999 0.001
81 Na 1 9.000 9.009 -0.009
82 Na 1 9.000 9.005 -0.005
83 Na 1 9.000 9.010 -0.010
84 Na 1 9.000 9.001 -0.001
85 Na 1 9.000 9.005 -0.005
86 Na 1 9.000 9.007 -0.007
87 Na 1 9.000 9.003 -0.003
88 Na 1 9.000 9.006 -0.006
89 Na 1 9.000 9.007 -0.007
90 Na 1 9.000 9.001 -0.001
91 Na 1 9.000 9.003 -0.003
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.004 -0.004
94 Na 1 9.000 9.005 -0.005
95 Na 1 9.000 9.004 -0.004
96 Na 1 9.000 9.009 -0.009
97 Na 1 9.000 8.999 0.001
98 Na 1 9.000 9.004 -0.004
99 Na 1 9.000 9.005 -0.005
100 Na 1 9.000 9.003 -0.003
101 Na 1 9.000 9.007 -0.007
102 Na 1 9.000 8.999 0.001
103 Na 1 9.000 9.004 -0.004
104 Na 1 9.000 9.007 -0.007
105 Na 1 9.000 9.000 -0.000
106 Na 1 9.000 9.008 -0.008
107 Na 1 9.000 9.002 -0.002
108 Na 1 9.000 9.002 -0.002
109 Na 1 9.000 9.008 -0.008
110 Na 1 9.000 9.005 -0.005
111 Na 1 9.000 8.998 0.002
112 Na 1 9.000 9.002 -0.002
113 Na 1 9.000 9.006 -0.006
114 Na 1 9.000 9.007 -0.007
115 Na 1 9.000 9.000 0.000
116 Na 1 9.000 9.005 -0.005
117 Na 1 9.000 8.998 0.002
118 Na 1 9.000 9.004 -0.004
119 Na 1 9.000 9.002 -0.002
120 Na 1 9.000 9.002 -0.002
121 Na 1 9.000 8.999 0.001
122 Na 1 9.000 9.001 -0.001
123 Na 1 9.000 9.001 -0.001
124 Na 1 9.000 9.002 -0.002
125 Na 1 9.000 9.003 -0.003
126 Na 1 9.000 9.005 -0.005
127 Na 1 9.000 8.997 0.003
128 Na 1 9.000 9.005 -0.005
Total Charge -0.466
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9391677985 0.0608322015
Core density on regular grids: 1151.9948806459 -0.0051193541
Total charge density on r-space grids: 0.0557128474
Total charge density g-space grids: 0.0557128474
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.550641224584979
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na -0.00504974 0.00276810 0.00426480
2 1 Na 0.00193022 -0.00476922 -0.00367258
3 1 Na 0.00609943 -0.00122496 0.00409441
4 1 Na -0.00454084 0.00329213 -0.00291690
5 1 Na 0.00036337 0.00028753 -0.00364845
6 1 Na -0.00030717 -0.00057350 -0.00222992
7 1 Na -0.00113582 -0.00112783 -0.00307102
8 1 Na 0.00445388 -0.00298211 -0.00018959
9 1 Na -0.00204034 0.00545054 0.00329206
10 1 Na 0.00450305 -0.00447125 -0.00090026
11 1 Na -0.00394558 0.00198334 0.00018393
12 1 Na -0.00115181 0.00378202 -0.00016603
13 1 Na -0.00138470 0.00446391 -0.00184497
14 1 Na 0.00054907 0.00172063 -0.00431521
15 1 Na 0.00263298 -0.00046296 -0.00164249
16 1 Na -0.00252033 0.00062048 -0.00523845
17 1 Na 0.00179752 0.00262113 0.00328937
18 1 Na -0.00580069 0.00347158 -0.00694522
19 1 Na 0.00179082 -0.00174075 0.00267480
20 1 Na -0.00092817 -0.00311030 0.00352915
21 1 Na 0.00135644 -0.00041485 0.00455099
22 1 Na -0.00342114 -0.00105472 0.00500192
23 1 Na -0.00402116 -0.00171861 -0.00320312
24 1 Na -0.00291909 0.00207446 -0.00388321
25 1 Na -0.00452119 -0.00168131 -0.00084676
26 1 Na -0.00498629 0.00349574 -0.00207937
27 1 Na 0.00276606 0.00373068 0.00300753
28 1 Na -0.00589898 -0.00229131 -0.00190861
29 1 Na -0.00187848 0.00107209 0.00051101
30 1 Na -0.00037154 -0.00209014 0.00451229
31 1 Na 0.00280053 -0.00122718 -0.00382284
32 1 Na 0.00049453 0.00042135 0.00373016
33 1 Na -0.00441686 0.00173477 0.00063056
34 1 Na -0.00469334 0.00415568 0.00056091
35 1 Na 0.00042575 -0.00208120 -0.00055341
36 1 Na -0.00108897 -0.00371394 -0.00253525
37 1 Na -0.00135879 -0.00375530 0.00692861
38 1 Na -0.00360599 0.00076184 0.00221539
39 1 Na -0.00271032 0.00337427 -0.00101478
40 1 Na 0.00394340 -0.00101464 -0.00379191
41 1 Na -0.00360210 -0.00358338 0.00582048
42 1 Na -0.00380189 -0.00405781 -0.00176278
43 1 Na -0.00245385 -0.00412775 -0.00415578
44 1 Na -0.00450026 -0.00178406 -0.00039669
45 1 Na -0.00263294 -0.00383560 0.00060410
46 1 Na 0.00385507 -0.00418796 0.00438907
47 1 Na 0.00068226 -0.00420059 0.00346743
48 1 Na 0.00221197 -0.00420606 -0.00195894
49 1 Na 0.00502972 0.00293953 0.00659103
50 1 Na -0.00026324 -0.00342874 -0.00489419
51 1 Na 0.00060619 -0.00121265 -0.00085204
52 1 Na 0.00221532 0.00506443 0.00085213
53 1 Na 0.00221145 0.00461896 0.00494087
54 1 Na -0.00191942 -0.00213630 -0.00352490
55 1 Na 0.00497386 0.00310258 -0.00304210
56 1 Na 0.00178760 0.00326475 -0.00022885
57 1 Na 0.00001376 0.00111016 -0.00220939
58 1 Na 0.00085956 0.00570657 -0.00176576
59 1 Na -0.00316308 -0.00085454 -0.00158870
60 1 Na -0.00534670 0.00605634 0.00563122
61 1 Na -0.00263121 -0.00174986 0.00373210
62 1 Na 0.00312734 -0.00467182 -0.00288040
63 1 Na 0.00207359 -0.00344704 0.00496124
64 1 Na 0.00391422 0.00181767 -0.00272323
65 1 Na 0.00383683 -0.00401036 0.00215906
66 1 Na -0.00212056 0.00116975 -0.00147687
67 1 Na 0.00141591 -0.00098544 0.00128515
68 1 Na 0.00009344 -0.00170696 0.00334121
69 1 Na 0.00307773 -0.00418056 -0.00380409
70 1 Na 0.00529037 -0.00569868 -0.00013220
71 1 Na -0.00139208 -0.00384339 0.00128890
72 1 Na 0.00045291 0.00258121 -0.00351061
73 1 Na 0.00147772 -0.00209619 0.00052056
74 1 Na -0.00124261 -0.00389961 0.00161744
75 1 Na 0.00232618 -0.00168587 -0.00399073
76 1 Na 0.00135973 -0.00082284 0.00537537
77 1 Na 0.00373309 0.00269037 0.00041150
78 1 Na -0.00175261 -0.00242148 0.00296443
79 1 Na -0.00552638 0.00395415 -0.00270481
80 1 Na -0.00349419 -0.00381697 -0.00293769
81 1 Na -0.00242985 -0.00367618 -0.00211022
82 1 Na 0.00140784 0.00423630 -0.00593076
83 1 Na -0.00004992 -0.00173774 -0.00161356
84 1 Na -0.00186339 0.00083362 -0.00240728
85 1 Na -0.00473379 0.00462926 -0.00249392
86 1 Na -0.00632253 0.00297286 -0.00554469
87 1 Na -0.00045437 0.00369362 -0.00035542
88 1 Na -0.00247610 0.00125645 0.00057824
89 1 Na 0.00255698 0.00191653 -0.00404490
90 1 Na 0.00354618 0.00146657 0.00389144
91 1 Na -0.00030400 -0.00133310 -0.00281381
92 1 Na 0.00262178 -0.00361584 -0.00255057
93 1 Na 0.00620027 -0.00171824 0.00322725
94 1 Na 0.00318810 -0.00069979 0.00495393
95 1 Na -0.00384724 -0.00416001 -0.00112780
96 1 Na 0.00546992 -0.00389040 0.00069648
97 1 Na -0.00178346 0.00236162 0.00418993
98 1 Na 0.00516190 -0.00130158 0.00214542
99 1 Na -0.00009152 0.00077021 -0.00108341
100 1 Na -0.00093570 0.00225251 -0.00310170
101 1 Na -0.00277584 0.00142634 -0.00378662
102 1 Na 0.00334563 0.00106965 0.00427349
103 1 Na -0.00398136 -0.00397218 0.00439240
104 1 Na 0.00512943 -0.00488078 -0.00080547
105 1 Na 0.00294291 -0.00431371 -0.00114392
106 1 Na -0.00255922 0.00273870 -0.00394865
107 1 Na -0.00455814 0.00395000 -0.00290229
108 1 Na -0.00427785 0.00484402 0.00166172
109 1 Na 0.00122315 -0.00149106 -0.00045027
110 1 Na 0.00156738 -0.00464088 0.00268198
111 1 Na 0.00404152 0.00031412 -0.00485089
112 1 Na -0.00214578 -0.00084394 -0.00275566
113 1 Na -0.00344898 -0.00108012 0.00310657
114 1 Na 0.00470454 0.00146078 -0.00439821
115 1 Na -0.00240283 0.00312531 0.00566084
116 1 Na -0.00151186 -0.00000867 0.00282172
117 1 Na -0.00096210 0.00506404 0.00465098
118 1 Na -0.00062223 -0.00237901 -0.00342352
119 1 Na -0.00020836 -0.00065488 -0.00216487
120 1 Na -0.00243156 0.00185848 -0.00501400
121 1 Na 0.00455472 -0.00405976 0.00094000
122 1 Na -0.00019574 0.00391115 0.00351731
123 1 Na -0.00246198 0.00312504 0.00322108
124 1 Na 0.00372941 -0.00015227 0.00002092
125 1 Na 0.00304603 -0.00352920 -0.00111127
126 1 Na 0.00235136 0.00546745 0.00226519
127 1 Na 0.00458797 0.00291510 -0.00265106
128 1 Na 0.00287951 0.00222066 -0.00365785
SUM OF ATOMIC FORCES -0.01358677 -0.01305882 -0.01737562 0.02563290
Centre of mass motion (COM): x = 0.0000085218
y = 0.0000096956
z = 0.0000082505
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 53
TIME [fs] = 26.500000
CONSERVED QUANTITY [hartree] = -0.603733451715E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 303.49 274.62
ENERGY DRIFT PER ATOM [K] = 0.669361330889E+02 0.125019098038E+02
POTENTIAL ENERGY[hartree] = -0.603755064122E+04 -0.603757057647E+04
KINETIC ENERGY [hartree] = 0.209528614027E+00 0.204224471759E+00
TEMPERATURE [K] = 347.317 338.524
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4264
Total number of matrix elements: 345384
Average number of particle pairs: 67
Maximum number of particle pairs: 87
Average number of matrix element: 5397
Maximum number of matrix elements: 7047
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4072
Percentage non-zero blocks: 49.32
Average number of blocks per CPU: 64
Maximum number of blocks per CPU: 79
Average number of matrix elements per CPU: 5164
Maximum number of matrix elements per CPU: 6409
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390989488 0.0609010512
Core density on regular grids: 1151.9948810117 -0.0051189883
Total charge density on r-space grids: 0.0557820629
Total charge density g-space grids: 0.0557820629
1 Broy./Diag. 0.10E+00 4.7 0.02075612 -6037.5426443925 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390988250 0.0609011750
Core density on regular grids: 1151.9948810117 -0.0051189883
Total charge density on r-space grids: 0.0557821867
Total charge density g-space grids: 0.0557821867
2 Broy./Diag. 0.10E+00 6.8 0.00019693 -6037.5402800798 2.36E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390981044 0.0609018956
Core density on regular grids: 1151.9948810117 -0.0051189883
Total charge density on r-space grids: 0.0557829073
Total charge density g-space grids: 0.0557829073
3 Broy./Diag. 0.10E+00 7.7 0.00103496 -6037.5424508083 -2.17E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390978532 0.0609021468
Core density on regular grids: 1151.9948810117 -0.0051189883
Total charge density on r-space grids: 0.0557831585
Total charge density g-space grids: 0.0557831585
4 Broy./Diag. 0.10E+00 8.1 0.00028651 -6037.5441265283 -1.68E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390975919 0.0609024081
Core density on regular grids: 1151.9948810117 -0.0051189883
Total charge density on r-space grids: 0.0557834198
Total charge density g-space grids: 0.0557834198
5 Broy./Diag. 0.10E+00 8.7 0.00033091 -6037.5456574944 -1.53E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390976242 0.0609023758
Core density on regular grids: 1151.9948810117 -0.0051189883
Total charge density on r-space grids: 0.0557833875
Total charge density g-space grids: 0.0557833875
6 Broy./Diag. 0.10E+00 9.5 0.00008915 -6037.5464236581 -7.66E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390977564 0.0609022436
Core density on regular grids: 1151.9948810117 -0.0051189883
Total charge density on r-space grids: 0.0557832553
Total charge density g-space grids: 0.0557832553
7 Broy./Diag. 0.10E+00 10.4 0.00029573 -6037.5469052344 -4.82E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390977579 0.0609022421
Core density on regular grids: 1151.9948810117 -0.0051189883
Total charge density on r-space grids: 0.0557832538
Total charge density g-space grids: 0.0557832538
8 Broy./Diag. 0.10E+00 11.5 0.00002606 -6037.5476103186 -7.05E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390977557 0.0609022443
Core density on regular grids: 1151.9948810117 -0.0051189883
Total charge density on r-space grids: 0.0557832560
Total charge density g-space grids: 0.0557832560
9 Broy./Diag. 0.10E+00 12.7 0.00010389 -6037.5477979648 -1.88E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390977529 0.0609022471
Core density on regular grids: 1151.9948810117 -0.0051189883
Total charge density on r-space grids: 0.0557832589
Total charge density g-space grids: 0.0557832589
10 Broy./Diag. 0.10E+00 14.1 0.00001381 -6037.5480172151 -2.19E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390977472 0.0609022528
Core density on regular grids: 1151.9948810117 -0.0051189883
Total charge density on r-space grids: 0.0557832646
Total charge density g-space grids: 0.0557832646
11 Broy./Diag. 0.10E+00 14.2 0.00002776 -6037.5480231148 -5.90E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390977453 0.0609022547
Core density on regular grids: 1151.9948810117 -0.0051189883
Total charge density on r-space grids: 0.0557832664
Total charge density g-space grids: 0.0557832664
12 Broy./Diag. 0.10E+00 14.2 0.00001602 -6037.5480171652 5.95E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390977446 0.0609022554
Core density on regular grids: 1151.9948810117 -0.0051189883
Total charge density on r-space grids: 0.0557832672
Total charge density g-space grids: 0.0557832672
13 Broy./Diag. 0.10E+00 14.2 0.00000912 -6037.5479916073 2.56E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390977461 0.0609022539
Core density on regular grids: 1151.9948810117 -0.0051189883
Total charge density on r-space grids: 0.0557832657
Total charge density g-space grids: 0.0557832657
14 Broy./Diag. 0.10E+00 14.2 0.00000612 -6037.5479816096 1.00E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390977479 0.0609022521
Core density on regular grids: 1151.9948810117 -0.0051189883
Total charge density on r-space grids: 0.0557832638
Total charge density g-space grids: 0.0557832638
15 Broy./Diag. 0.10E+00 14.2 0.00000759 -6037.5479720880 9.52E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390977476 0.0609022524
Core density on regular grids: 1151.9948810117 -0.0051189883
Total charge density on r-space grids: 0.0557832641
Total charge density g-space grids: 0.0557832641
16 Broy./Diag. 0.10E+00 14.3 0.00000099 -6037.5479566974 1.54E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390977465 0.0609022535
Core density on regular grids: 1151.9948810117 -0.0051189883
Total charge density on r-space grids: 0.0557832653
Total charge density g-space grids: 0.0557832653
17 Broy./Diag. 0.10E+00 14.2 0.00000294 -6037.5479494359 7.26E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390977463 0.0609022537
Core density on regular grids: 1151.9948810117 -0.0051189883
Total charge density on r-space grids: 0.0557832654
Total charge density g-space grids: 0.0557832654
18 Broy./Diag. 0.10E+00 14.2 0.00000059 -6037.5479404557 8.98E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390977462 0.0609022538
Core density on regular grids: 1151.9948810117 -0.0051189883
Total charge density on r-space grids: 0.0557832656
Total charge density g-space grids: 0.0557832656
19 Broy./Diag. 0.10E+00 14.2 0.00000100 -6037.5479377367 2.72E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390977462 0.0609022538
Core density on regular grids: 1151.9948810117 -0.0051189883
Total charge density on r-space grids: 0.0557832655
Total charge density g-space grids: 0.0557832655
20 Broy./Diag. 0.10E+00 14.1 0.00000063 -6037.5479349946 2.74E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390977463 0.0609022537
Core density on regular grids: 1151.9948810117 -0.0051189883
Total charge density on r-space grids: 0.0557832654
Total charge density g-space grids: 0.0557832654
21 Broy./Diag. 0.10E+00 14.1 0.00000043 -6037.5479332963 1.70E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390977463 0.0609022537
Core density on regular grids: 1151.9948810117 -0.0051189883
Total charge density on r-space grids: 0.0557832654
Total charge density g-space grids: 0.0557832654
22 Broy./Diag. 0.10E+00 14.1 0.00000016 -6037.5479327787 5.18E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390977464 0.0609022536
Core density on regular grids: 1151.9948810117 -0.0051189883
Total charge density on r-space grids: 0.0557832654
Total charge density g-space grids: 0.0557832654
23 Broy./Diag. 0.10E+00 14.2 0.00000022 -6037.5479335803 -8.02E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390977464 0.0609022536
Core density on regular grids: 1151.9948810117 -0.0051189883
Total charge density on r-space grids: 0.0557832654
Total charge density g-space grids: 0.0557832654
24 Broy./Diag. 0.10E+00 14.2 0.00000002 -6037.5479339295 -3.49E-07
*** SCF run converged in 24 steps ***
Electronic density on regular grids: -1151.9390977464 0.0609022536
Core density on regular grids: 1151.9948810117 -0.0051189883
Total charge density on r-space grids: 0.0557832654
Total charge density g-space grids: 0.0557832654
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.89404503194510
Hartree energy: 3418.68954267990102
Exchange-correlation energy: -901.48296200795539
Electronic entropic energy: -0.01781474725087
Fermi energy: 0.04156872726367
Total energy: -6037.54793392954434
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 9.008885 -0.008885
2 Na 1 8.992511 0.007489
3 Na 1 9.002846 -0.002846
4 Na 1 8.982959 0.017041
5 Na 1 8.998261 0.001739
6 Na 1 8.999054 0.000946
7 Na 1 8.984529 0.015471
8 Na 1 8.987820 0.012180
9 Na 1 8.995736 0.004264
10 Na 1 8.986841 0.013159
11 Na 1 8.989392 0.010608
12 Na 1 9.007803 -0.007803
13 Na 1 8.993711 0.006289
14 Na 1 9.003655 -0.003655
15 Na 1 8.988513 0.011487
16 Na 1 8.980074 0.019926
17 Na 1 9.001671 -0.001671
18 Na 1 8.991292 0.008708
19 Na 1 9.025221 -0.025221
20 Na 1 9.016635 -0.016635
21 Na 1 8.978582 0.021418
22 Na 1 9.005217 -0.005217
23 Na 1 8.985857 0.014143
24 Na 1 8.959847 0.040153
25 Na 1 9.020348 -0.020348
26 Na 1 8.977462 0.022538
27 Na 1 9.016865 -0.016865
28 Na 1 8.994364 0.005636
29 Na 1 9.001370 -0.001370
30 Na 1 8.987528 0.012472
31 Na 1 9.000124 -0.000124
32 Na 1 8.999725 0.000275
33 Na 1 8.993740 0.006260
34 Na 1 8.993545 0.006455
35 Na 1 9.020157 -0.020157
36 Na 1 9.005431 -0.005431
37 Na 1 9.029636 -0.029636
38 Na 1 9.007401 -0.007401
39 Na 1 9.015160 -0.015160
40 Na 1 8.980992 0.019008
41 Na 1 9.022770 -0.022770
42 Na 1 8.986900 0.013100
43 Na 1 9.013017 -0.013017
44 Na 1 8.998020 0.001980
45 Na 1 8.988678 0.011322
46 Na 1 8.993424 0.006576
47 Na 1 9.007522 -0.007522
48 Na 1 8.996646 0.003354
49 Na 1 9.019793 -0.019793
50 Na 1 9.017441 -0.017441
51 Na 1 9.004451 -0.004451
52 Na 1 9.005558 -0.005558
53 Na 1 8.992526 0.007474
54 Na 1 9.016913 -0.016913
55 Na 1 9.001770 -0.001770
56 Na 1 9.013337 -0.013337
57 Na 1 9.000180 -0.000180
58 Na 1 8.997356 0.002644
59 Na 1 9.012697 -0.012697
60 Na 1 8.993392 0.006608
61 Na 1 8.990857 0.009143
62 Na 1 9.008051 -0.008051
63 Na 1 9.004130 -0.004130
64 Na 1 9.009342 -0.009342
65 Na 1 9.009994 -0.009994
66 Na 1 8.983386 0.016614
67 Na 1 9.001946 -0.001946
68 Na 1 8.971976 0.028024
69 Na 1 9.003579 -0.003579
70 Na 1 8.982761 0.017239
71 Na 1 8.991657 0.008343
72 Na 1 9.019250 -0.019250
73 Na 1 9.017680 -0.017680
74 Na 1 8.996191 0.003809
75 Na 1 9.013277 -0.013277
76 Na 1 8.981481 0.018519
77 Na 1 9.009735 -0.009735
78 Na 1 8.994738 0.005262
79 Na 1 8.998487 0.001513
80 Na 1 9.014496 -0.014496
81 Na 1 8.975054 0.024946
82 Na 1 9.010074 -0.010074
83 Na 1 9.001873 -0.001873
84 Na 1 9.003529 -0.003529
85 Na 1 9.000056 -0.000056
86 Na 1 8.999707 0.000293
87 Na 1 8.993717 0.006283
88 Na 1 9.019605 -0.019605
89 Na 1 8.986706 0.013294
90 Na 1 8.987274 0.012726
91 Na 1 8.992329 0.007671
92 Na 1 8.999422 0.000578
93 Na 1 8.979917 0.020083
94 Na 1 8.983409 0.016591
95 Na 1 8.989317 0.010683
96 Na 1 9.012544 -0.012544
97 Na 1 8.993374 0.006626
98 Na 1 9.028185 -0.028185
99 Na 1 9.006223 -0.006223
100 Na 1 9.013205 -0.013205
101 Na 1 9.024445 -0.024445
102 Na 1 8.981977 0.018023
103 Na 1 8.996763 0.003237
104 Na 1 9.008689 -0.008689
105 Na 1 8.992280 0.007720
106 Na 1 8.990619 0.009381
107 Na 1 9.000339 -0.000339
108 Na 1 9.002802 -0.002802
109 Na 1 9.009775 -0.009775
110 Na 1 9.017523 -0.017523
111 Na 1 9.004614 -0.004614
112 Na 1 9.012324 -0.012324
113 Na 1 8.995090 0.004910
114 Na 1 8.975878 0.024122
115 Na 1 8.990174 0.009826
116 Na 1 8.981792 0.018208
117 Na 1 9.016638 -0.016638
118 Na 1 8.993094 0.006906
119 Na 1 9.002205 -0.002205
120 Na 1 9.016368 -0.016368
121 Na 1 8.998454 0.001546
122 Na 1 8.992007 0.007993
123 Na 1 9.020060 -0.020060
124 Na 1 9.005256 -0.005256
125 Na 1 9.017156 -0.017156
126 Na 1 9.007383 -0.007383
127 Na 1 8.981267 0.018733
128 Na 1 8.993339 0.006661
# Total charge 1152.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.007 -0.007
2 Na 1 9.000 9.003 -0.003
3 Na 1 9.000 9.002 -0.002
4 Na 1 9.000 9.001 -0.001
5 Na 1 9.000 9.008 -0.008
6 Na 1 9.000 9.005 -0.005
7 Na 1 9.000 9.010 -0.010
8 Na 1 9.000 9.002 -0.002
9 Na 1 9.000 9.007 -0.007
10 Na 1 9.000 9.004 -0.004
11 Na 1 9.000 8.997 0.003
12 Na 1 9.000 9.001 -0.001
13 Na 1 9.000 9.003 -0.003
14 Na 1 9.000 9.008 -0.008
15 Na 1 9.000 9.002 -0.002
16 Na 1 9.000 9.004 -0.004
17 Na 1 9.000 9.009 -0.009
18 Na 1 9.000 9.002 -0.002
19 Na 1 9.000 9.005 -0.005
20 Na 1 9.000 9.003 -0.003
21 Na 1 9.000 9.001 -0.001
22 Na 1 9.000 9.008 -0.008
23 Na 1 9.000 9.011 -0.011
24 Na 1 9.000 9.000 0.000
25 Na 1 9.000 9.007 -0.007
26 Na 1 9.000 8.999 0.001
27 Na 1 9.000 9.006 -0.006
28 Na 1 9.000 9.007 -0.007
29 Na 1 9.000 9.005 -0.005
30 Na 1 9.000 9.006 -0.006
31 Na 1 9.000 9.007 -0.007
32 Na 1 9.000 9.004 -0.004
33 Na 1 9.000 9.005 -0.005
34 Na 1 9.000 9.008 -0.008
35 Na 1 9.000 9.008 -0.008
36 Na 1 9.000 9.002 -0.002
37 Na 1 9.000 9.007 -0.007
38 Na 1 9.000 9.004 -0.004
39 Na 1 9.000 9.000 0.000
40 Na 1 9.000 9.005 -0.005
41 Na 1 9.000 9.004 -0.004
42 Na 1 9.000 9.002 -0.002
43 Na 1 9.000 9.001 -0.001
44 Na 1 9.000 9.003 -0.003
45 Na 1 9.000 9.005 -0.005
46 Na 1 9.000 9.003 -0.003
47 Na 1 9.000 9.002 -0.002
48 Na 1 9.000 9.000 0.000
49 Na 1 9.000 9.007 -0.007
50 Na 1 9.000 9.004 -0.004
51 Na 1 9.000 9.000 -0.000
52 Na 1 9.000 9.005 -0.005
53 Na 1 9.000 9.003 -0.003
54 Na 1 9.000 9.006 -0.006
55 Na 1 9.000 9.004 -0.004
56 Na 1 9.000 9.000 -0.000
57 Na 1 9.000 8.995 0.005
58 Na 1 9.000 9.006 -0.006
59 Na 1 9.000 9.001 -0.001
60 Na 1 9.000 9.002 -0.002
61 Na 1 9.000 9.003 -0.003
62 Na 1 9.000 8.997 0.003
63 Na 1 9.000 9.000 0.000
64 Na 1 9.000 9.005 -0.005
65 Na 1 9.000 9.008 -0.008
66 Na 1 9.000 9.001 -0.001
67 Na 1 9.000 9.006 -0.006
68 Na 1 9.000 9.007 -0.007
69 Na 1 9.000 9.008 -0.008
70 Na 1 9.000 9.004 -0.004
71 Na 1 9.000 9.002 -0.002
72 Na 1 9.000 9.002 -0.002
73 Na 1 9.000 9.000 -0.000
74 Na 1 9.000 9.006 -0.006
75 Na 1 9.000 9.000 -0.000
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.008 -0.008
78 Na 1 9.000 9.003 -0.003
79 Na 1 9.000 9.002 -0.002
80 Na 1 9.000 9.000 0.000
81 Na 1 9.000 9.009 -0.009
82 Na 1 9.000 9.005 -0.005
83 Na 1 9.000 9.010 -0.010
84 Na 1 9.000 9.001 -0.001
85 Na 1 9.000 9.005 -0.005
86 Na 1 9.000 9.007 -0.007
87 Na 1 9.000 9.003 -0.003
88 Na 1 9.000 9.006 -0.006
89 Na 1 9.000 9.007 -0.007
90 Na 1 9.000 9.001 -0.001
91 Na 1 9.000 9.003 -0.003
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.004 -0.004
94 Na 1 9.000 9.005 -0.005
95 Na 1 9.000 9.004 -0.004
96 Na 1 9.000 9.009 -0.009
97 Na 1 9.000 8.999 0.001
98 Na 1 9.000 9.004 -0.004
99 Na 1 9.000 9.005 -0.005
100 Na 1 9.000 9.003 -0.003
101 Na 1 9.000 9.007 -0.007
102 Na 1 9.000 8.999 0.001
103 Na 1 9.000 9.004 -0.004
104 Na 1 9.000 9.006 -0.006
105 Na 1 9.000 9.000 -0.000
106 Na 1 9.000 9.008 -0.008
107 Na 1 9.000 9.002 -0.002
108 Na 1 9.000 9.002 -0.002
109 Na 1 9.000 9.008 -0.008
110 Na 1 9.000 9.005 -0.005
111 Na 1 9.000 8.998 0.002
112 Na 1 9.000 9.002 -0.002
113 Na 1 9.000 9.006 -0.006
114 Na 1 9.000 9.007 -0.007
115 Na 1 9.000 8.999 0.001
116 Na 1 9.000 9.005 -0.005
117 Na 1 9.000 8.998 0.002
118 Na 1 9.000 9.004 -0.004
119 Na 1 9.000 9.001 -0.001
120 Na 1 9.000 9.002 -0.002
121 Na 1 9.000 8.999 0.001
122 Na 1 9.000 9.002 -0.002
123 Na 1 9.000 9.001 -0.001
124 Na 1 9.000 9.002 -0.002
125 Na 1 9.000 9.002 -0.002
126 Na 1 9.000 9.005 -0.005
127 Na 1 9.000 8.997 0.003
128 Na 1 9.000 9.005 -0.005
Total Charge -0.466
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390977463 0.0609022537
Core density on regular grids: 1151.9948810117 -0.0051189883
Total charge density on r-space grids: 0.0557832654
Total charge density g-space grids: 0.0557832654
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.547934227209225
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na 0.00500302 0.00323642 0.00449892
2 1 Na 0.00165853 -0.00452878 -0.00342246
3 1 Na 0.00632126 -0.00097820 0.00450306
4 1 Na -0.00531020 0.00388011 -0.00325707
5 1 Na -0.00037877 0.00063821 -0.00388374
6 1 Na -0.00051883 -0.00033088 -0.00271067
7 1 Na -0.00131928 -0.00084144 -0.00341670
8 1 Na 0.00498212 -0.00263471 0.00018819
9 1 Na -0.00155587 0.00503835 0.00358752
10 1 Na 0.00477318 -0.00534401 -0.00054563
11 1 Na -0.00371345 0.00133184 0.00049096
12 1 Na -0.00144960 0.00394352 -0.00064195
13 1 Na -0.00155621 0.00423147 -0.00138826
14 1 Na 0.00132333 0.00184157 -0.00511076
15 1 Na 0.00313487 -0.00147555 -0.00189763
16 1 Na -0.00328830 0.00027672 -0.00541095
17 1 Na 0.00197946 0.00313883 0.00288901
18 1 Na -0.00551880 0.00318513 0.00396272
19 1 Na 0.00152699 -0.00189429 0.00281220
20 1 Na -0.00059094 -0.00347751 0.00336009
21 1 Na 0.00101907 -0.00060859 0.00373636
22 1 Na -0.00292266 -0.00122558 0.00518619
23 1 Na -0.00464526 -0.00184154 -0.00302541
24 1 Na -0.00195823 0.00224426 -0.00393789
25 1 Na -0.00408291 -0.00201832 -0.00052425
26 1 Na -0.00556627 0.00319547 -0.00260523
27 1 Na 0.00254178 0.00426343 0.00277881
28 1 Na -0.00607220 -0.00246652 -0.00206874
29 1 Na -0.00126039 0.00090078 0.00018193
30 1 Na 0.00017650 -0.00226792 0.00473359
31 1 Na 0.00299272 -0.00174604 -0.00423319
32 1 Na 0.00081365 0.00012303 0.00331507
33 1 Na -0.00515690 0.00136320 0.00014301
34 1 Na 0.00516868 0.00457088 0.00092924
35 1 Na -0.00026834 -0.00240231 -0.00033658
36 1 Na -0.00073397 -0.00322062 -0.00254738
37 1 Na -0.00069735 -0.00415965 0.00705067
38 1 Na -0.00339710 -0.00000228 0.00200327
39 1 Na -0.00290362 0.00362739 -0.00121919
40 1 Na 0.00457844 -0.00119782 -0.00402471
41 1 Na -0.00379443 -0.00376988 -0.00385303
42 1 Na -0.00351260 -0.00357173 -0.00144736
43 1 Na -0.00217505 -0.00387385 -0.00394001
44 1 Na -0.00466268 -0.00146780 -0.00063108
45 1 Na -0.00206200 -0.00311564 0.00047779
46 1 Na 0.00388651 -0.00363489 -0.00539452
47 1 Na 0.00049597 -0.00439564 0.00416657
48 1 Na 0.00203318 0.00525353 -0.00216492
49 1 Na -0.00514366 0.00317629 -0.00389529
50 1 Na -0.00061386 -0.00324136 -0.00497073
51 1 Na 0.00034753 -0.00136203 -0.00102528
52 1 Na 0.00178314 0.00539984 0.00040269
53 1 Na 0.00190440 0.00361150 0.00444928
54 1 Na -0.00213682 -0.00228359 -0.00370813
55 1 Na -0.00454281 0.00328232 -0.00233711
56 1 Na 0.00185297 0.00379602 -0.00030715
57 1 Na -0.00041342 0.00090512 -0.00200895
58 1 Na 0.00021729 0.00582592 -0.00232209
59 1 Na -0.00338058 -0.00106732 -0.00213496
60 1 Na -0.00551949 0.00625290 -0.00514562
61 1 Na -0.00239345 -0.00203854 0.00328104
62 1 Na 0.00285265 -0.00420201 -0.00300881
63 1 Na 0.00222934 -0.00355687 0.00512565
64 1 Na 0.00353520 0.00211523 -0.00193142
65 1 Na 0.00436168 -0.00447936 0.00266461
66 1 Na -0.00247346 0.00190577 -0.00236883
67 1 Na 0.00181008 -0.00060943 0.00047275
68 1 Na -0.00031948 -0.00195987 0.00280707
69 1 Na 0.00282692 -0.00440338 -0.00393029
70 1 Na 0.00481583 -0.00577387 0.00082115
71 1 Na -0.00174007 -0.00418251 0.00047637
72 1 Na 0.00028645 0.00297235 -0.00340484
73 1 Na 0.00113964 -0.00250954 0.00013882
74 1 Na -0.00096415 -0.00443938 0.00192810
75 1 Na 0.00265775 -0.00135551 -0.00383938
76 1 Na 0.00067627 -0.00007357 0.00558265
77 1 Na 0.00444118 0.00322677 -0.00040709
78 1 Na -0.00146473 -0.00257883 0.00353978
79 1 Na 0.00420372 0.00410190 -0.00176254
80 1 Na -0.00363196 0.00548563 -0.00263961
81 1 Na -0.00215947 -0.00415470 -0.00273675
82 1 Na 0.00198476 0.00414060 -0.00556672
83 1 Na 0.00004087 -0.00116525 -0.00172650
84 1 Na -0.00154124 0.00042910 -0.00269801
85 1 Na -0.00426399 0.00477794 -0.00225926
86 1 Na -0.00610087 0.00277279 -0.00593938
87 1 Na -0.00062443 0.00310954 -0.00049960
88 1 Na -0.00302540 0.00186993 0.00038845
89 1 Na 0.00145847 0.00202132 -0.00348632
90 1 Na 0.00379839 0.00109990 0.00402110
91 1 Na 0.00000393 -0.00149246 -0.00241305
92 1 Na 0.00224833 -0.00365170 -0.00279633
93 1 Na 0.00642435 -0.00190957 0.00397359
94 1 Na 0.00342101 -0.00102110 -0.00501079
95 1 Na -0.00348740 -0.00428414 -0.00160175
96 1 Na 0.00531729 -0.00401674 0.00087793
97 1 Na -0.00113301 0.00217858 0.00474572
98 1 Na 0.00506081 -0.00161821 0.00245214
99 1 Na -0.00005529 0.00039043 -0.00113090
100 1 Na -0.00116571 0.00269851 -0.00327554
101 1 Na -0.00228030 0.00181388 -0.00353132
102 1 Na 0.00291726 0.00142926 0.00446741
103 1 Na -0.00414989 -0.00355622 0.00461778
104 1 Na 0.00488990 -0.00463584 -0.00100421
105 1 Na 0.00200558 -0.00458876 -0.00137160
106 1 Na -0.00194993 0.00255941 -0.00448374
107 1 Na 0.00514648 0.00478059 -0.00342112
108 1 Na -0.00353371 0.00425007 0.00186792
109 1 Na 0.00151289 -0.00169477 -0.00125218
110 1 Na 0.00105028 -0.00436875 0.00217448
111 1 Na 0.00355366 0.00081842 -0.00461888
112 1 Na -0.00330199 -0.00123831 -0.00243213
113 1 Na -0.00189006 -0.00135758 0.00327898
114 1 Na 0.00453343 0.00160966 -0.00473663
115 1 Na -0.00120690 0.00253859 -0.00306931
116 1 Na -0.00187508 -0.00016675 0.00337687
117 1 Na -0.00114784 0.00545463 0.00486460
118 1 Na -0.00093775 -0.00273980 -0.00357159
119 1 Na -0.00024013 -0.00100535 -0.00170649
120 1 Na -0.00292296 0.00221651 -0.00517943
121 1 Na 0.00430584 -0.00385536 0.00059860
122 1 Na -0.00040392 0.00427688 0.00339378
123 1 Na -0.00258873 0.00348079 0.00337019
124 1 Na 0.00362339 -0.00084069 0.00032130
125 1 Na 0.00354219 -0.00409042 -0.00050584
126 1 Na 0.00192457 -0.00412701 0.00180898
127 1 Na 0.00487982 0.00345424 -0.00224787
128 1 Na 0.00264438 0.00242815 -0.00383522
SUM OF ATOMIC FORCES 0.00484305 -0.00524700 -0.06961097 0.06997623
Centre of mass motion (COM): x = 0.0000084609
y = 0.0000096101
z = 0.0000080395
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 54
TIME [fs] = 27.000000
CONSERVED QUANTITY [hartree] = -0.603733216770E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 303.60 275.16
ENERGY DRIFT PER ATOM [K] = 0.727322020630E+02 0.136172855864E+02
POTENTIAL ENERGY[hartree] = -0.603754793423E+04 -0.603757015717E+04
KINETIC ENERGY [hartree] = 0.207008905856E+00 0.204276035353E+00
TEMPERATURE [K] = 343.140 338.610
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4270
Total number of matrix elements: 345870
Average number of particle pairs: 67
Maximum number of particle pairs: 87
Average number of matrix element: 5405
Maximum number of matrix elements: 7047
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4078
Percentage non-zero blocks: 49.39
Average number of blocks per CPU: 64
Maximum number of blocks per CPU: 79
Average number of matrix elements per CPU: 5172
Maximum number of matrix elements per CPU: 6409
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390295954 0.0609704046
Core density on regular grids: 1151.9948826027 -0.0051173973
Total charge density on r-space grids: 0.0558530073
Total charge density g-space grids: 0.0558530073
1 Broy./Diag. 0.10E+00 4.7 0.02125186 -6037.5398556142 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390293114 0.0609706886
Core density on regular grids: 1151.9948826027 -0.0051173973
Total charge density on r-space grids: 0.0558532913
Total charge density g-space grids: 0.0558532913
2 Broy./Diag. 0.10E+00 6.8 0.00019183 -6037.5061863636 3.37E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390275537 0.0609724463
Core density on regular grids: 1151.9948826027 -0.0051173973
Total charge density on r-space grids: 0.0558550490
Total charge density g-space grids: 0.0558550490
3 Broy./Diag. 0.10E+00 7.7 0.00114457 -6037.5231740714 -1.70E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390270371 0.0609729629
Core density on regular grids: 1151.9948826027 -0.0051173973
Total charge density on r-space grids: 0.0558555656
Total charge density g-space grids: 0.0558555656
4 Broy./Diag. 0.10E+00 8.1 0.00024866 -6037.5345249792 -1.14E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390265348 0.0609734652
Core density on regular grids: 1151.9948826027 -0.0051173973
Total charge density on r-space grids: 0.0558560679
Total charge density g-space grids: 0.0558560679
5 Broy./Diag. 0.10E+00 8.7 0.00027349 -6037.5417010764 -7.18E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390266372 0.0609733628
Core density on regular grids: 1151.9948826027 -0.0051173973
Total charge density on r-space grids: 0.0558559655
Total charge density g-space grids: 0.0558559655
6 Broy./Diag. 0.10E+00 9.5 0.00014916 -6037.5436642815 -1.96E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390269094 0.0609730906
Core density on regular grids: 1151.9948826027 -0.0051173973
Total charge density on r-space grids: 0.0558556934
Total charge density g-space grids: 0.0558556934
7 Broy./Diag. 0.10E+00 10.4 0.00033661 -6037.5426507713 1.01E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390269111 0.0609730889
Core density on regular grids: 1151.9948826027 -0.0051173973
Total charge density on r-space grids: 0.0558556917
Total charge density g-space grids: 0.0558556917
8 Broy./Diag. 0.10E+00 11.5 0.00004230 -6037.5434959337 -8.45E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390269002 0.0609730998
Core density on regular grids: 1151.9948826027 -0.0051173973
Total charge density on r-space grids: 0.0558557025
Total charge density g-space grids: 0.0558557025
9 Broy./Diag. 0.10E+00 12.7 0.00012812 -6037.5439171964 -4.21E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390268929 0.0609731071
Core density on regular grids: 1151.9948826027 -0.0051173973
Total charge density on r-space grids: 0.0558557098
Total charge density g-space grids: 0.0558557098
10 Broy./Diag. 0.10E+00 14.1 0.00001379 -6037.5441582076 -2.41E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390268776 0.0609731224
Core density on regular grids: 1151.9948826027 -0.0051173973
Total charge density on r-space grids: 0.0558557252
Total charge density g-space grids: 0.0558557252
11 Broy./Diag. 0.10E+00 14.2 0.00002812 -6037.5442471274 -8.89E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390268727 0.0609731273
Core density on regular grids: 1151.9948826027 -0.0051173973
Total charge density on r-space grids: 0.0558557301
Total charge density g-space grids: 0.0558557301
12 Broy./Diag. 0.10E+00 14.2 0.00001638 -6037.5442087882 3.83E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390268708 0.0609731292
Core density on regular grids: 1151.9948826027 -0.0051173973
Total charge density on r-space grids: 0.0558557319
Total charge density g-space grids: 0.0558557319
13 Broy./Diag. 0.10E+00 14.2 0.00000926 -6037.5441301805 7.86E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390268754 0.0609731246
Core density on regular grids: 1151.9948826027 -0.0051173973
Total charge density on r-space grids: 0.0558557274
Total charge density g-space grids: 0.0558557274
14 Broy./Diag. 0.10E+00 14.2 0.00000509 -6037.5440540209 7.62E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390268809 0.0609731191
Core density on regular grids: 1151.9948826027 -0.0051173973
Total charge density on r-space grids: 0.0558557218
Total charge density g-space grids: 0.0558557218
15 Broy./Diag. 0.10E+00 14.2 0.00000628 -6037.5439766896 7.73E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390268800 0.0609731200
Core density on regular grids: 1151.9948826027 -0.0051173973
Total charge density on r-space grids: 0.0558557227
Total charge density g-space grids: 0.0558557227
16 Broy./Diag. 0.10E+00 14.2 0.00000102 -6037.5439431976 3.35E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390268765 0.0609731235
Core density on regular grids: 1151.9948826027 -0.0051173973
Total charge density on r-space grids: 0.0558557262
Total charge density g-space grids: 0.0558557262
17 Broy./Diag. 0.10E+00 14.2 0.00000328 -6037.5439711782 -2.80E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390268763 0.0609731237
Core density on regular grids: 1151.9948826027 -0.0051173973
Total charge density on r-space grids: 0.0558557265
Total charge density g-space grids: 0.0558557265
18 Broy./Diag. 0.10E+00 14.2 0.00000055 -6037.5439752649 -4.09E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390268760 0.0609731240
Core density on regular grids: 1151.9948826027 -0.0051173973
Total charge density on r-space grids: 0.0558557267
Total charge density g-space grids: 0.0558557267
19 Broy./Diag. 0.10E+00 14.1 0.00000088 -6037.5439743987 8.66E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390268765 0.0609731235
Core density on regular grids: 1151.9948826027 -0.0051173973
Total charge density on r-space grids: 0.0558557263
Total charge density g-space grids: 0.0558557263
20 Broy./Diag. 0.10E+00 14.1 0.00000054 -6037.5439679147 6.48E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390268768 0.0609731232
Core density on regular grids: 1151.9948826027 -0.0051173973
Total charge density on r-space grids: 0.0558557259
Total charge density g-space grids: 0.0558557259
21 Broy./Diag. 0.10E+00 14.1 0.00000036 -6037.5439624453 5.47E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390268768 0.0609731232
Core density on regular grids: 1151.9948826027 -0.0051173973
Total charge density on r-space grids: 0.0558557260
Total charge density g-space grids: 0.0558557260
22 Broy./Diag. 0.10E+00 14.1 0.00000014 -6037.5439621566 2.89E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390268767 0.0609731233
Core density on regular grids: 1151.9948826027 -0.0051173973
Total charge density on r-space grids: 0.0558557260
Total charge density g-space grids: 0.0558557260
23 Broy./Diag. 0.10E+00 14.1 0.00000024 -6037.5439647340 -2.58E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390268767 0.0609731233
Core density on regular grids: 1151.9948826027 -0.0051173973
Total charge density on r-space grids: 0.0558557260
Total charge density g-space grids: 0.0558557260
24 Broy./Diag. 0.10E+00 14.1 0.00000003 -6037.5439659279 -1.19E-06
*** SCF run converged in 24 steps ***
Electronic density on regular grids: -1151.9390268767 0.0609731233
Core density on regular grids: 1151.9948826027 -0.0051173973
Total charge density on r-space grids: 0.0558557260
Total charge density g-space grids: 0.0558557260
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.90322957355966
Hartree energy: 3418.68591631517484
Exchange-correlation energy: -901.48462632501366
Electronic entropic energy: -0.01774060570746
Fermi energy: 0.04155696340211
Total energy: -6037.54396592787543
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 9.008923 -0.008923
2 Na 1 8.992498 0.007502
3 Na 1 9.002926 -0.002926
4 Na 1 8.980122 0.019878
5 Na 1 8.998662 0.001338
6 Na 1 9.002399 -0.002399
7 Na 1 8.983910 0.016090
8 Na 1 8.986951 0.013049
9 Na 1 8.995442 0.004558
10 Na 1 8.986282 0.013718
11 Na 1 8.988941 0.011059
12 Na 1 9.007389 -0.007389
13 Na 1 8.999057 0.000943
14 Na 1 9.004262 -0.004262
15 Na 1 8.990836 0.009164
16 Na 1 8.981300 0.018700
17 Na 1 9.001309 -0.001309
18 Na 1 8.991498 0.008502
19 Na 1 9.025114 -0.025114
20 Na 1 9.016588 -0.016588
21 Na 1 8.978401 0.021599
22 Na 1 9.010219 -0.010219
23 Na 1 8.984718 0.015282
24 Na 1 8.959529 0.040471
25 Na 1 9.020764 -0.020764
26 Na 1 8.977396 0.022604
27 Na 1 9.017040 -0.017040
28 Na 1 8.994705 0.005295
29 Na 1 9.000983 -0.000983
30 Na 1 8.988015 0.011985
31 Na 1 9.002869 -0.002869
32 Na 1 8.998997 0.001003
33 Na 1 8.993689 0.006311
34 Na 1 8.993267 0.006733
35 Na 1 9.022849 -0.022849
36 Na 1 9.005293 -0.005293
37 Na 1 9.025628 -0.025628
38 Na 1 9.006919 -0.006919
39 Na 1 9.015051 -0.015051
40 Na 1 8.980640 0.019360
41 Na 1 9.021598 -0.021598
42 Na 1 8.986779 0.013221
43 Na 1 9.013258 -0.013258
44 Na 1 8.998401 0.001599
45 Na 1 8.989527 0.010473
46 Na 1 8.996753 0.003247
47 Na 1 9.004016 -0.004016
48 Na 1 8.997297 0.002703
49 Na 1 9.021030 -0.021030
50 Na 1 9.017235 -0.017235
51 Na 1 9.004899 -0.004899
52 Na 1 9.005848 -0.005848
53 Na 1 8.992671 0.007329
54 Na 1 9.017212 -0.017212
55 Na 1 8.996754 0.003246
56 Na 1 9.013812 -0.013812
57 Na 1 8.999935 0.000065
58 Na 1 8.997353 0.002647
59 Na 1 9.012794 -0.012794
60 Na 1 8.992409 0.007591
61 Na 1 8.990252 0.009748
62 Na 1 9.008056 -0.008056
63 Na 1 9.003955 -0.003955
64 Na 1 9.009488 -0.009488
65 Na 1 9.010277 -0.010277
66 Na 1 8.983298 0.016702
67 Na 1 9.002304 -0.002304
68 Na 1 8.971763 0.028237
69 Na 1 9.003205 -0.003205
70 Na 1 8.982244 0.017756
71 Na 1 8.991961 0.008039
72 Na 1 9.019118 -0.019118
73 Na 1 9.018237 -0.018237
74 Na 1 8.996202 0.003798
75 Na 1 9.013823 -0.013823
76 Na 1 8.976537 0.023463
77 Na 1 9.014714 -0.014714
78 Na 1 8.995403 0.004597
79 Na 1 8.998549 0.001451
80 Na 1 9.014472 -0.014472
81 Na 1 8.974802 0.025198
82 Na 1 9.010111 -0.010111
83 Na 1 9.002206 -0.002206
84 Na 1 9.007623 -0.007623
85 Na 1 8.998585 0.001415
86 Na 1 8.999143 0.000857
87 Na 1 8.993123 0.006877
88 Na 1 9.019394 -0.019394
89 Na 1 8.986739 0.013261
90 Na 1 8.986672 0.013328
91 Na 1 8.992279 0.007721
92 Na 1 8.999644 0.000356
93 Na 1 8.980374 0.019626
94 Na 1 8.983247 0.016753
95 Na 1 8.989266 0.010734
96 Na 1 9.012572 -0.012572
97 Na 1 8.993994 0.006006
98 Na 1 9.027958 -0.027958
99 Na 1 9.006199 -0.006199
100 Na 1 9.012833 -0.012833
101 Na 1 9.025431 -0.025431
102 Na 1 8.981878 0.018122
103 Na 1 8.996909 0.003091
104 Na 1 9.007743 -0.007743
105 Na 1 8.992858 0.007142
106 Na 1 8.990552 0.009448
107 Na 1 9.000615 -0.000615
108 Na 1 9.002964 -0.002964
109 Na 1 9.010563 -0.010563
110 Na 1 9.010860 -0.010860
111 Na 1 9.004966 -0.004966
112 Na 1 9.013097 -0.013097
113 Na 1 8.995262 0.004738
114 Na 1 8.975665 0.024335
115 Na 1 8.986104 0.013896
116 Na 1 8.982027 0.017973
117 Na 1 9.017033 -0.017033
118 Na 1 8.993719 0.006281
119 Na 1 9.003517 -0.003517
120 Na 1 9.016058 -0.016058
121 Na 1 8.997942 0.002058
122 Na 1 8.991973 0.008027
123 Na 1 9.020301 -0.020301
124 Na 1 9.005527 -0.005527
125 Na 1 9.016809 -0.016809
126 Na 1 9.003708 -0.003708
127 Na 1 8.981109 0.018891
128 Na 1 8.993223 0.006777
# Total charge 1152.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.007 -0.007
2 Na 1 9.000 9.003 -0.003
3 Na 1 9.000 9.002 -0.002
4 Na 1 9.000 9.001 -0.001
5 Na 1 9.000 9.008 -0.008
6 Na 1 9.000 9.005 -0.005
7 Na 1 9.000 9.010 -0.010
8 Na 1 9.000 9.002 -0.002
9 Na 1 9.000 9.007 -0.007
10 Na 1 9.000 9.004 -0.004
11 Na 1 9.000 8.997 0.003
12 Na 1 9.000 9.001 -0.001
13 Na 1 9.000 9.003 -0.003
14 Na 1 9.000 9.009 -0.009
15 Na 1 9.000 9.002 -0.002
16 Na 1 9.000 9.004 -0.004
17 Na 1 9.000 9.009 -0.009
18 Na 1 9.000 9.002 -0.002
19 Na 1 9.000 9.005 -0.005
20 Na 1 9.000 9.003 -0.003
21 Na 1 9.000 9.001 -0.001
22 Na 1 9.000 9.008 -0.008
23 Na 1 9.000 9.011 -0.011
24 Na 1 9.000 9.000 0.000
25 Na 1 9.000 9.007 -0.007
26 Na 1 9.000 8.999 0.001
27 Na 1 9.000 9.006 -0.006
28 Na 1 9.000 9.007 -0.007
29 Na 1 9.000 9.005 -0.005
30 Na 1 9.000 9.006 -0.006
31 Na 1 9.000 9.007 -0.007
32 Na 1 9.000 9.004 -0.004
33 Na 1 9.000 9.005 -0.005
34 Na 1 9.000 9.008 -0.008
35 Na 1 9.000 9.008 -0.008
36 Na 1 9.000 9.002 -0.002
37 Na 1 9.000 9.006 -0.006
38 Na 1 9.000 9.005 -0.005
39 Na 1 9.000 9.000 0.000
40 Na 1 9.000 9.005 -0.005
41 Na 1 9.000 9.004 -0.004
42 Na 1 9.000 9.002 -0.002
43 Na 1 9.000 9.000 -0.000
44 Na 1 9.000 9.003 -0.003
45 Na 1 9.000 9.005 -0.005
46 Na 1 9.000 9.003 -0.003
47 Na 1 9.000 9.001 -0.001
48 Na 1 9.000 9.000 0.000
49 Na 1 9.000 9.007 -0.007
50 Na 1 9.000 9.004 -0.004
51 Na 1 9.000 9.000 -0.000
52 Na 1 9.000 9.005 -0.005
53 Na 1 9.000 9.003 -0.003
54 Na 1 9.000 9.006 -0.006
55 Na 1 9.000 9.004 -0.004
56 Na 1 9.000 9.000 -0.000
57 Na 1 9.000 8.994 0.006
58 Na 1 9.000 9.007 -0.007
59 Na 1 9.000 9.002 -0.002
60 Na 1 9.000 9.002 -0.002
61 Na 1 9.000 9.003 -0.003
62 Na 1 9.000 8.997 0.003
63 Na 1 9.000 9.000 0.000
64 Na 1 9.000 9.005 -0.005
65 Na 1 9.000 9.008 -0.008
66 Na 1 9.000 9.001 -0.001
67 Na 1 9.000 9.006 -0.006
68 Na 1 9.000 9.007 -0.007
69 Na 1 9.000 9.008 -0.008
70 Na 1 9.000 9.004 -0.004
71 Na 1 9.000 9.002 -0.002
72 Na 1 9.000 9.002 -0.002
73 Na 1 9.000 9.000 -0.000
74 Na 1 9.000 9.006 -0.006
75 Na 1 9.000 9.000 -0.000
76 Na 1 9.000 9.002 -0.002
77 Na 1 9.000 9.008 -0.008
78 Na 1 9.000 9.003 -0.003
79 Na 1 9.000 9.002 -0.002
80 Na 1 9.000 8.999 0.001
81 Na 1 9.000 9.009 -0.009
82 Na 1 9.000 9.006 -0.006
83 Na 1 9.000 9.010 -0.010
84 Na 1 9.000 9.001 -0.001
85 Na 1 9.000 9.005 -0.005
86 Na 1 9.000 9.006 -0.006
87 Na 1 9.000 9.003 -0.003
88 Na 1 9.000 9.006 -0.006
89 Na 1 9.000 9.007 -0.007
90 Na 1 9.000 9.001 -0.001
91 Na 1 9.000 9.002 -0.002
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.004 -0.004
94 Na 1 9.000 9.005 -0.005
95 Na 1 9.000 9.004 -0.004
96 Na 1 9.000 9.009 -0.009
97 Na 1 9.000 8.999 0.001
98 Na 1 9.000 9.004 -0.004
99 Na 1 9.000 9.006 -0.006
100 Na 1 9.000 9.003 -0.003
101 Na 1 9.000 9.007 -0.007
102 Na 1 9.000 8.999 0.001
103 Na 1 9.000 9.004 -0.004
104 Na 1 9.000 9.006 -0.006
105 Na 1 9.000 9.000 -0.000
106 Na 1 9.000 9.008 -0.008
107 Na 1 9.000 9.002 -0.002
108 Na 1 9.000 9.002 -0.002
109 Na 1 9.000 9.008 -0.008
110 Na 1 9.000 9.004 -0.004
111 Na 1 9.000 8.999 0.001
112 Na 1 9.000 9.002 -0.002
113 Na 1 9.000 9.006 -0.006
114 Na 1 9.000 9.007 -0.007
115 Na 1 9.000 8.998 0.002
116 Na 1 9.000 9.005 -0.005
117 Na 1 9.000 8.998 0.002
118 Na 1 9.000 9.004 -0.004
119 Na 1 9.000 9.001 -0.001
120 Na 1 9.000 9.002 -0.002
121 Na 1 9.000 8.999 0.001
122 Na 1 9.000 9.001 -0.001
123 Na 1 9.000 9.001 -0.001
124 Na 1 9.000 9.002 -0.002
125 Na 1 9.000 9.003 -0.003
126 Na 1 9.000 9.005 -0.005
127 Na 1 9.000 8.997 0.003
128 Na 1 9.000 9.006 -0.006
Total Charge -0.467
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390268767 0.0609731233
Core density on regular grids: 1151.9948826027 -0.0051173973
Total charge density on r-space grids: 0.0558557260
Total charge density g-space grids: 0.0558557260
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.543966063433800
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na 0.00424904 0.00358821 0.00464240
2 1 Na 0.00135937 -0.00427452 -0.00317428
3 1 Na 0.00653518 -0.00070312 0.00494278
4 1 Na -0.00664054 0.00493908 -0.00364391
5 1 Na -0.00118776 0.00093748 0.00560253
6 1 Na -0.00083089 0.00008017 -0.00293186
7 1 Na -0.00154299 -0.00053702 -0.00379409
8 1 Na 0.00548906 -0.00239834 0.00055884
9 1 Na -0.00111754 0.00461003 0.00388178
10 1 Na 0.00491491 0.00373574 -0.00019264
11 1 Na -0.00352346 0.00174718 0.00075530
12 1 Na -0.00175203 0.00412682 -0.00113175
13 1 Na -0.00172965 0.00401942 -0.00110137
14 1 Na 0.00183646 0.00209528 -0.00547585
15 1 Na 0.00343875 -0.00239110 -0.00185103
16 1 Na -0.00405859 0.00018624 -0.00570021
17 1 Na 0.00215818 0.00364991 0.00246657
18 1 Na -0.00521414 0.00290594 0.00373294
19 1 Na 0.00127398 -0.00202471 0.00294805
20 1 Na -0.00025659 -0.00385396 0.00314361
21 1 Na 0.00070213 -0.00079782 0.00304956
22 1 Na -0.00251649 -0.00129429 0.00516112
23 1 Na 0.00478045 -0.00195452 -0.00276775
24 1 Na -0.00098441 0.00243777 -0.00393624
25 1 Na -0.00371805 -0.00227741 -0.00025388
26 1 Na -0.00619460 0.00288099 -0.00312819
27 1 Na 0.00232742 0.00479858 0.00255729
28 1 Na -0.00630597 -0.00270632 -0.00219285
29 1 Na -0.00066808 0.00069819 -0.00021917
30 1 Na 0.00081625 -0.00241707 0.00494992
31 1 Na 0.00328064 -0.00236391 -0.00447563
32 1 Na 0.00112194 -0.00018002 0.00293758
33 1 Na 0.00363724 0.00095371 -0.00036147
34 1 Na 0.00511140 0.00490715 0.00134447
35 1 Na -0.00080080 -0.00283160 -0.00027692
36 1 Na -0.00013528 -0.00280208 -0.00260119
37 1 Na 0.00037085 -0.00498020 -0.00277963
38 1 Na -0.00313621 -0.00081088 0.00171720
39 1 Na -0.00307278 -0.00593655 -0.00136598
40 1 Na 0.00518439 -0.00137281 -0.00420487
41 1 Na -0.00351094 -0.00403306 -0.00285910
42 1 Na -0.00325988 -0.00312616 -0.00113846
43 1 Na -0.00192955 -0.00360285 -0.00367772
44 1 Na -0.00486810 -0.00116936 -0.00085424
45 1 Na -0.00140808 -0.00238685 0.00028945
46 1 Na 0.00413313 -0.00318302 -0.00500915
47 1 Na -0.00017110 -0.00477806 0.00526658
48 1 Na 0.00175917 0.00452235 -0.00222084
49 1 Na -0.00436126 0.00329935 -0.00358196
50 1 Na -0.00091594 -0.00304146 -0.00507284
51 1 Na 0.00007962 -0.00152395 -0.00119280
52 1 Na 0.00136312 0.00567135 -0.00004123
53 1 Na 0.00165152 0.00277596 0.00396740
54 1 Na -0.00232418 -0.00245821 -0.00382119
55 1 Na -0.00348131 0.00295943 -0.00148847
56 1 Na 0.00219220 0.00420104 -0.00010852
57 1 Na -0.00086838 0.00071795 -0.00178877
58 1 Na -0.00051796 0.00604523 -0.00297655
59 1 Na -0.00369465 -0.00127316 -0.00270149
60 1 Na -0.00606624 0.00683916 -0.00462629
61 1 Na -0.00214709 -0.00234620 0.00281578
62 1 Na 0.00261556 -0.00377472 -0.00309255
63 1 Na 0.00242967 -0.00364477 0.00533553
64 1 Na 0.00316785 0.00243147 -0.00222817
65 1 Na 0.00493785 -0.00500890 0.00320599
66 1 Na -0.00263773 0.00225119 -0.00290764
67 1 Na 0.00215531 -0.00090293 -0.00001833
68 1 Na -0.00074843 -0.00225700 0.00216391
69 1 Na 0.00258517 -0.00460789 -0.00411953
70 1 Na 0.00441768 -0.00588155 0.00176588
71 1 Na -0.00205553 0.00491160 -0.00036472
72 1 Na 0.00011576 0.00336323 -0.00324017
73 1 Na 0.00091773 -0.00190915 -0.00014035
74 1 Na -0.00065950 -0.00495207 0.00228133
75 1 Na 0.00296511 -0.00105784 -0.00362812
76 1 Na 0.00143179 0.00078892 0.00541258
77 1 Na -0.00546150 0.00375285 -0.00108850
78 1 Na -0.00117915 -0.00276673 0.00418557
79 1 Na 0.00408332 0.00426308 -0.00120912
80 1 Na -0.00373979 0.00460294 -0.00233715
81 1 Na -0.00194985 -0.00453886 -0.00345070
82 1 Na 0.00270237 0.00395776 -0.00520608
83 1 Na 0.00016579 -0.00163977 -0.00188261
84 1 Na -0.00130894 0.00012554 -0.00285574
85 1 Na -0.00381669 -0.00541614 -0.00198358
86 1 Na -0.00588738 0.00254544 -0.00629669
87 1 Na -0.00077945 0.00253829 -0.00066373
88 1 Na -0.00334046 0.00220471 0.00016764
89 1 Na 0.00080721 0.00156269 -0.00305782
90 1 Na 0.00400175 0.00078328 0.00424544
91 1 Na 0.00080216 -0.00213137 -0.00235574
92 1 Na 0.00215773 -0.00379659 -0.00295683
93 1 Na 0.00669494 -0.00209058 0.00479077
94 1 Na -0.00675323 -0.00134793 -0.00452055
95 1 Na -0.00308376 -0.00441007 -0.00208843
96 1 Na 0.00514557 -0.00413671 0.00106145
97 1 Na -0.00149315 0.00196130 0.00532672
98 1 Na 0.00491852 -0.00196165 0.00280122
99 1 Na -0.00020884 0.00010194 -0.00131619
100 1 Na -0.00135285 0.00313353 -0.00350246
101 1 Na -0.00188396 0.00216270 -0.00335140
102 1 Na 0.00243418 0.00173351 -0.00525349
103 1 Na -0.00432814 -0.00316891 0.00481493
104 1 Na 0.00462836 -0.00439632 -0.00116164
105 1 Na 0.00098178 0.00475453 -0.00152051
106 1 Na -0.00229555 0.00228409 -0.00500754
107 1 Na 0.00485935 0.00558804 -0.00393359
108 1 Na -0.00287051 0.00381851 0.00199056
109 1 Na 0.00132639 -0.00184811 -0.00156026
110 1 Na -0.00024572 -0.00356063 0.00153901
111 1 Na 0.00313074 0.00135333 -0.00442340
112 1 Na -0.00391338 -0.00178683 -0.00271606
113 1 Na -0.00088313 -0.00108730 0.00337622
114 1 Na 0.00437806 0.00178447 -0.00509915
115 1 Na 0.00001573 0.00171924 -0.00244096
116 1 Na -0.00224926 -0.00035409 0.00389604
117 1 Na -0.00136121 0.00587231 0.00502540
118 1 Na -0.00130437 -0.00310457 -0.00378062
119 1 Na -0.00040638 -0.00129360 -0.00216182
120 1 Na -0.00345755 0.00257012 -0.00539010
121 1 Na 0.00407248 -0.00359290 0.00026014
122 1 Na -0.00059399 0.00465925 0.00326229
123 1 Na -0.00269902 0.00393659 0.00353021
124 1 Na 0.00344774 -0.00151304 0.00062900
125 1 Na 0.00288175 -0.00420997 -0.00024760
126 1 Na 0.00098612 -0.00343263 0.00119522
127 1 Na 0.00524467 0.00400383 -0.00187623
128 1 Na 0.00242629 0.00260219 -0.00394612
SUM OF ATOMIC FORCES -0.00006104 0.00103940 -0.08210814 0.08211474
Centre of mass motion (COM): x = 0.0000084150
y = 0.0000095393
z = 0.0000076944
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 55
TIME [fs] = 27.500000
CONSERVED QUANTITY [hartree] = -0.603732856113E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 303.31 275.67
ENERGY DRIFT PER ATOM [K] = 0.816295859539E+02 0.148538728658E+02
POTENTIAL ENERGY[hartree] = -0.603754396606E+04 -0.603756968097E+04
KINETIC ENERGY [hartree] = 0.203956633899E+00 0.204270228054E+00
TEMPERATURE [K] = 338.080 338.600
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4273
Total number of matrix elements: 346113
Average number of particle pairs: 67
Maximum number of particle pairs: 87
Average number of matrix element: 5409
Maximum number of matrix elements: 7047
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4081
Percentage non-zero blocks: 49.43
Average number of blocks per CPU: 64
Maximum number of blocks per CPU: 79
Average number of matrix elements per CPU: 5176
Maximum number of matrix elements per CPU: 6409
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389818856 0.0610181144
Core density on regular grids: 1151.9948846811 -0.0051153189
Total charge density on r-space grids: 0.0559027954
Total charge density g-space grids: 0.0559027954
1 Broy./Diag. 0.10E+00 4.7 0.02056079 -6037.5379273491 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389817610 0.0610182390
Core density on regular grids: 1151.9948846811 -0.0051153189
Total charge density on r-space grids: 0.0559029200
Total charge density g-space grids: 0.0559029200
2 Broy./Diag. 0.10E+00 6.8 0.00025153 -6037.5274153026 1.05E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389811026 0.0610188974
Core density on regular grids: 1151.9948846811 -0.0051153189
Total charge density on r-space grids: 0.0559035784
Total charge density g-space grids: 0.0559035784
3 Broy./Diag. 0.10E+00 7.7 0.00119647 -6037.5324667456 -5.05E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389808397 0.0610191603
Core density on regular grids: 1151.9948846811 -0.0051153189
Total charge density on r-space grids: 0.0559038414
Total charge density g-space grids: 0.0559038414
4 Broy./Diag. 0.10E+00 8.1 0.00026153 -6037.5365606548 -4.09E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389805316 0.0610194684
Core density on regular grids: 1151.9948846811 -0.0051153189
Total charge density on r-space grids: 0.0559041494
Total charge density g-space grids: 0.0559041494
5 Broy./Diag. 0.10E+00 8.7 0.00032771 -6037.5397438703 -3.18E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389805576 0.0610194424
Core density on regular grids: 1151.9948846811 -0.0051153189
Total charge density on r-space grids: 0.0559041235
Total charge density g-space grids: 0.0559041235
6 Broy./Diag. 0.10E+00 9.5 0.00007624 -6037.5408693210 -1.13E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389806905 0.0610193095
Core density on regular grids: 1151.9948846811 -0.0051153189
Total charge density on r-space grids: 0.0559039906
Total charge density g-space grids: 0.0559039906
7 Broy./Diag. 0.10E+00 10.4 0.00028705 -6037.5409725057 -1.03E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389806952 0.0610193048
Core density on regular grids: 1151.9948846811 -0.0051153189
Total charge density on r-space grids: 0.0559039858
Total charge density g-space grids: 0.0559039858
8 Broy./Diag. 0.10E+00 11.5 0.00002545 -6037.5415826062 -6.10E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389807012 0.0610192988
Core density on regular grids: 1151.9948846811 -0.0051153189
Total charge density on r-space grids: 0.0559039799
Total charge density g-space grids: 0.0559039799
9 Broy./Diag. 0.10E+00 12.7 0.00006598 -6037.5417150477 -1.32E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389806953 0.0610193047
Core density on regular grids: 1151.9948846811 -0.0051153189
Total charge density on r-space grids: 0.0559039858
Total charge density g-space grids: 0.0559039858
10 Broy./Diag. 0.10E+00 14.1 0.00002663 -6037.5418544020 -1.39E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389806895 0.0610193105
Core density on regular grids: 1151.9948846811 -0.0051153189
Total charge density on r-space grids: 0.0559039915
Total charge density g-space grids: 0.0559039915
11 Broy./Diag. 0.10E+00 14.2 0.00002407 -6037.5419008722 -4.65E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389806864 0.0610193136
Core density on regular grids: 1151.9948846811 -0.0051153189
Total charge density on r-space grids: 0.0559039947
Total charge density g-space grids: 0.0559039947
12 Broy./Diag. 0.10E+00 14.2 0.00001363 -6037.5418953179 5.55E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389806840 0.0610193160
Core density on regular grids: 1151.9948846811 -0.0051153189
Total charge density on r-space grids: 0.0559039971
Total charge density g-space grids: 0.0559039971
13 Broy./Diag. 0.10E+00 14.2 0.00001329 -6037.5418555703 3.97E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389806852 0.0610193148
Core density on regular grids: 1151.9948846811 -0.0051153189
Total charge density on r-space grids: 0.0559039959
Total charge density g-space grids: 0.0559039959
14 Broy./Diag. 0.10E+00 14.2 0.00000322 -6037.5418254128 3.02E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389806887 0.0610193113
Core density on regular grids: 1151.9948846811 -0.0051153189
Total charge density on r-space grids: 0.0559039924
Total charge density g-space grids: 0.0559039924
15 Broy./Diag. 0.10E+00 14.2 0.00000948 -6037.5418056899 1.97E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389806884 0.0610193116
Core density on regular grids: 1151.9948846811 -0.0051153189
Total charge density on r-space grids: 0.0559039927
Total charge density g-space grids: 0.0559039927
16 Broy./Diag. 0.10E+00 14.2 0.00000078 -6037.5417844333 2.13E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389806870 0.0610193130
Core density on regular grids: 1151.9948846811 -0.0051153189
Total charge density on r-space grids: 0.0559039940
Total charge density g-space grids: 0.0559039940
17 Broy./Diag. 0.10E+00 14.2 0.00000301 -6037.5417866790 -2.25E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389806867 0.0610193133
Core density on regular grids: 1151.9948846811 -0.0051153189
Total charge density on r-space grids: 0.0559039944
Total charge density g-space grids: 0.0559039944
18 Broy./Diag. 0.10E+00 14.2 0.00000079 -6037.5417823934 4.29E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389806864 0.0610193136
Core density on regular grids: 1151.9948846811 -0.0051153189
Total charge density on r-space grids: 0.0559039947
Total charge density g-space grids: 0.0559039947
19 Broy./Diag. 0.10E+00 14.1 0.00000076 -6037.5417800920 2.30E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389806865 0.0610193135
Core density on regular grids: 1151.9948846811 -0.0051153189
Total charge density on r-space grids: 0.0559039945
Total charge density g-space grids: 0.0559039945
20 Broy./Diag. 0.10E+00 14.1 0.00000063 -6037.5417765490 3.54E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389806867 0.0610193133
Core density on regular grids: 1151.9948846811 -0.0051153189
Total charge density on r-space grids: 0.0559039943
Total charge density g-space grids: 0.0559039943
21 Broy./Diag. 0.10E+00 14.2 0.00000068 -6037.5417733397 3.21E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389806867 0.0610193133
Core density on regular grids: 1151.9948846811 -0.0051153189
Total charge density on r-space grids: 0.0559039943
Total charge density g-space grids: 0.0559039943
22 Broy./Diag. 0.10E+00 14.1 0.00000010 -6037.5417722222 1.12E-06
*** SCF run converged in 22 steps ***
Electronic density on regular grids: -1151.9389806867 0.0610193133
Core density on regular grids: 1151.9948846811 -0.0051153189
Total charge density on r-space grids: 0.0559039943
Total charge density g-space grids: 0.0559039943
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.91159642244111
Hartree energy: 3418.68150845610808
Exchange-correlation energy: -901.48646976298551
Electronic entropic energy: -0.01766245130050
Fermi energy: 0.04153797546571
Total energy: -6037.54177222219732
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 9.006020 -0.006020
2 Na 1 8.991373 0.008627
3 Na 1 9.005121 -0.005121
4 Na 1 8.981952 0.018048
5 Na 1 8.997707 0.002293
6 Na 1 9.001539 -0.001539
7 Na 1 8.984619 0.015381
8 Na 1 8.986673 0.013327
9 Na 1 8.996115 0.003885
10 Na 1 8.983155 0.016845
11 Na 1 8.989251 0.010749
12 Na 1 9.007683 -0.007683
13 Na 1 8.999237 0.000763
14 Na 1 9.004229 -0.004229
15 Na 1 8.990545 0.009455
16 Na 1 8.979486 0.020514
17 Na 1 9.000004 -0.000004
18 Na 1 8.992276 0.007724
19 Na 1 9.027984 -0.027984
20 Na 1 9.015901 -0.015901
21 Na 1 8.978495 0.021505
22 Na 1 9.009620 -0.009620
23 Na 1 8.984613 0.015387
24 Na 1 8.961314 0.038686
25 Na 1 9.008387 -0.008387
26 Na 1 8.978270 0.021730
27 Na 1 9.019393 -0.019393
28 Na 1 8.994559 0.005441
29 Na 1 9.000615 -0.000615
30 Na 1 8.987685 0.012315
31 Na 1 9.005010 -0.005010
32 Na 1 9.000154 -0.000154
33 Na 1 8.994611 0.005389
34 Na 1 8.994010 0.005990
35 Na 1 9.024497 -0.024497
36 Na 1 9.005346 -0.005346
37 Na 1 9.025573 -0.025573
38 Na 1 9.007357 -0.007357
39 Na 1 9.014478 -0.014478
40 Na 1 8.984289 0.015711
41 Na 1 9.024250 -0.024250
42 Na 1 8.986856 0.013144
43 Na 1 9.011093 -0.011093
44 Na 1 8.998003 0.001997
45 Na 1 8.989803 0.010197
46 Na 1 8.995811 0.004189
47 Na 1 9.003237 -0.003237
48 Na 1 8.997529 0.002471
49 Na 1 9.021530 -0.021530
50 Na 1 9.018408 -0.018408
51 Na 1 9.005228 -0.005228
52 Na 1 9.006439 -0.006439
53 Na 1 8.992990 0.007010
54 Na 1 9.017262 -0.017262
55 Na 1 8.997092 0.002908
56 Na 1 9.013677 -0.013677
57 Na 1 9.000913 -0.000913
58 Na 1 8.984428 0.015572
59 Na 1 9.014134 -0.014134
60 Na 1 8.988819 0.011181
61 Na 1 8.990893 0.009107
62 Na 1 9.008464 -0.008464
63 Na 1 9.003824 -0.003824
64 Na 1 9.009665 -0.009665
65 Na 1 9.007552 -0.007552
66 Na 1 8.984232 0.015768
67 Na 1 9.008471 -0.008471
68 Na 1 8.973847 0.026153
69 Na 1 9.003536 -0.003536
70 Na 1 8.982134 0.017866
71 Na 1 8.992456 0.007544
72 Na 1 9.021310 -0.021310
73 Na 1 9.017937 -0.017937
74 Na 1 8.996573 0.003427
75 Na 1 9.014051 -0.014051
76 Na 1 8.976741 0.023259
77 Na 1 9.014896 -0.014896
78 Na 1 8.995940 0.004060
79 Na 1 8.997906 0.002094
80 Na 1 9.014745 -0.014745
81 Na 1 8.974414 0.025586
82 Na 1 9.009973 -0.009973
83 Na 1 9.002239 -0.002239
84 Na 1 9.010257 -0.010257
85 Na 1 8.997649 0.002351
86 Na 1 8.998695 0.001305
87 Na 1 8.993343 0.006657
88 Na 1 9.019520 -0.019520
89 Na 1 8.988050 0.011950
90 Na 1 8.985979 0.014021
91 Na 1 8.998806 0.001194
92 Na 1 8.992137 0.007863
93 Na 1 8.980255 0.019745
94 Na 1 8.983795 0.016205
95 Na 1 8.989003 0.010997
96 Na 1 9.013192 -0.013192
97 Na 1 8.981901 0.018099
98 Na 1 9.028429 -0.028429
99 Na 1 9.008261 -0.008261
100 Na 1 9.012734 -0.012734
101 Na 1 9.024059 -0.024059
102 Na 1 8.981365 0.018635
103 Na 1 8.998623 0.001377
104 Na 1 9.008577 -0.008577
105 Na 1 8.993673 0.006327
106 Na 1 8.990460 0.009540
107 Na 1 9.000450 -0.000450
108 Na 1 9.003092 -0.003092
109 Na 1 9.010972 -0.010972
110 Na 1 9.010795 -0.010795
111 Na 1 9.005187 -0.005187
112 Na 1 9.013393 -0.013393
113 Na 1 8.995091 0.004909
114 Na 1 8.980285 0.019715
115 Na 1 8.986100 0.013900
116 Na 1 8.981940 0.018060
117 Na 1 9.017102 -0.017102
118 Na 1 8.993037 0.006963
119 Na 1 9.003512 -0.003512
120 Na 1 9.016278 -0.016278
121 Na 1 8.995738 0.004262
122 Na 1 8.998129 0.001871
123 Na 1 9.016756 -0.016756
124 Na 1 9.004557 -0.004557
125 Na 1 9.016306 -0.016306
126 Na 1 9.003896 -0.003896
127 Na 1 8.980986 0.019014
128 Na 1 8.999180 0.000820
# Total charge 1152.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.007 -0.007
2 Na 1 9.000 9.003 -0.003
3 Na 1 9.000 9.002 -0.002
4 Na 1 9.000 9.001 -0.001
5 Na 1 9.000 9.008 -0.008
6 Na 1 9.000 9.005 -0.005
7 Na 1 9.000 9.010 -0.010
8 Na 1 9.000 9.002 -0.002
9 Na 1 9.000 9.007 -0.007
10 Na 1 9.000 9.004 -0.004
11 Na 1 9.000 8.997 0.003
12 Na 1 9.000 9.001 -0.001
13 Na 1 9.000 9.003 -0.003
14 Na 1 9.000 9.009 -0.009
15 Na 1 9.000 9.001 -0.001
16 Na 1 9.000 9.004 -0.004
17 Na 1 9.000 9.010 -0.010
18 Na 1 9.000 9.002 -0.002
19 Na 1 9.000 9.005 -0.005
20 Na 1 9.000 9.003 -0.003
21 Na 1 9.000 9.001 -0.001
22 Na 1 9.000 9.008 -0.008
23 Na 1 9.000 9.011 -0.011
24 Na 1 9.000 9.000 0.000
25 Na 1 9.000 9.006 -0.006
26 Na 1 9.000 8.999 0.001
27 Na 1 9.000 9.006 -0.006
28 Na 1 9.000 9.007 -0.007
29 Na 1 9.000 9.005 -0.005
30 Na 1 9.000 9.006 -0.006
31 Na 1 9.000 9.007 -0.007
32 Na 1 9.000 9.004 -0.004
33 Na 1 9.000 9.005 -0.005
34 Na 1 9.000 9.008 -0.008
35 Na 1 9.000 9.008 -0.008
36 Na 1 9.000 9.002 -0.002
37 Na 1 9.000 9.006 -0.006
38 Na 1 9.000 9.005 -0.005
39 Na 1 9.000 9.000 0.000
40 Na 1 9.000 9.004 -0.004
41 Na 1 9.000 9.004 -0.004
42 Na 1 9.000 9.002 -0.002
43 Na 1 9.000 9.000 -0.000
44 Na 1 9.000 9.003 -0.003
45 Na 1 9.000 9.005 -0.005
46 Na 1 9.000 9.003 -0.003
47 Na 1 9.000 9.001 -0.001
48 Na 1 9.000 9.000 0.000
49 Na 1 9.000 9.007 -0.007
50 Na 1 9.000 9.004 -0.004
51 Na 1 9.000 9.000 -0.000
52 Na 1 9.000 9.005 -0.005
53 Na 1 9.000 9.003 -0.003
54 Na 1 9.000 9.007 -0.007
55 Na 1 9.000 9.004 -0.004
56 Na 1 9.000 9.000 -0.000
57 Na 1 9.000 8.994 0.006
58 Na 1 9.000 9.007 -0.007
59 Na 1 9.000 9.002 -0.002
60 Na 1 9.000 9.002 -0.002
61 Na 1 9.000 9.003 -0.003
62 Na 1 9.000 8.997 0.003
63 Na 1 9.000 9.000 0.000
64 Na 1 9.000 9.006 -0.006
65 Na 1 9.000 9.008 -0.008
66 Na 1 9.000 9.001 -0.001
67 Na 1 9.000 9.006 -0.006
68 Na 1 9.000 9.007 -0.007
69 Na 1 9.000 9.008 -0.008
70 Na 1 9.000 9.004 -0.004
71 Na 1 9.000 9.002 -0.002
72 Na 1 9.000 9.002 -0.002
73 Na 1 9.000 9.000 -0.000
74 Na 1 9.000 9.006 -0.006
75 Na 1 9.000 9.000 -0.000
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.008 -0.008
78 Na 1 9.000 9.003 -0.003
79 Na 1 9.000 9.002 -0.002
80 Na 1 9.000 8.999 0.001
81 Na 1 9.000 9.009 -0.009
82 Na 1 9.000 9.006 -0.006
83 Na 1 9.000 9.010 -0.010
84 Na 1 9.000 9.001 -0.001
85 Na 1 9.000 9.005 -0.005
86 Na 1 9.000 9.006 -0.006
87 Na 1 9.000 9.003 -0.003
88 Na 1 9.000 9.006 -0.006
89 Na 1 9.000 9.007 -0.007
90 Na 1 9.000 9.002 -0.002
91 Na 1 9.000 9.003 -0.003
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.004 -0.004
94 Na 1 9.000 9.005 -0.005
95 Na 1 9.000 9.004 -0.004
96 Na 1 9.000 9.009 -0.009
97 Na 1 9.000 8.998 0.002
98 Na 1 9.000 9.004 -0.004
99 Na 1 9.000 9.006 -0.006
100 Na 1 9.000 9.003 -0.003
101 Na 1 9.000 9.007 -0.007
102 Na 1 9.000 8.999 0.001
103 Na 1 9.000 9.004 -0.004
104 Na 1 9.000 9.007 -0.007
105 Na 1 9.000 9.000 -0.000
106 Na 1 9.000 9.008 -0.008
107 Na 1 9.000 9.002 -0.002
108 Na 1 9.000 9.002 -0.002
109 Na 1 9.000 9.008 -0.008
110 Na 1 9.000 9.004 -0.004
111 Na 1 9.000 8.999 0.001
112 Na 1 9.000 9.002 -0.002
113 Na 1 9.000 9.006 -0.006
114 Na 1 9.000 9.007 -0.007
115 Na 1 9.000 8.999 0.001
116 Na 1 9.000 9.005 -0.005
117 Na 1 9.000 8.998 0.002
118 Na 1 9.000 9.004 -0.004
119 Na 1 9.000 9.001 -0.001
120 Na 1 9.000 9.002 -0.002
121 Na 1 9.000 8.999 0.001
122 Na 1 9.000 9.002 -0.002
123 Na 1 9.000 9.000 -0.000
124 Na 1 9.000 9.002 -0.002
125 Na 1 9.000 9.002 -0.002
126 Na 1 9.000 9.005 -0.005
127 Na 1 9.000 8.997 0.003
128 Na 1 9.000 9.006 -0.006
Total Charge -0.467
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389806867 0.0610193133
Core density on regular grids: 1151.9948846811 -0.0051153189
Total charge density on r-space grids: 0.0559039944
Total charge density g-space grids: 0.0559039944
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.541774812230869
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na 0.00351675 0.00398820 0.00481533
2 1 Na 0.00106311 -0.00409434 -0.00296580
3 1 Na -0.00369357 -0.00030513 -0.00528065
4 1 Na -0.00764904 0.00557023 -0.00384247
5 1 Na -0.00188768 0.00128513 0.00559852
6 1 Na -0.00105833 0.00037660 -0.00338313
7 1 Na -0.00175638 -0.00024681 -0.00416157
8 1 Na 0.00604344 -0.00205977 0.00091426
9 1 Na -0.00063943 0.00422610 0.00415881
10 1 Na 0.00545419 0.00251604 -0.00001098
11 1 Na -0.00336016 0.00113384 0.00100266
12 1 Na -0.00106733 0.00430454 -0.00162380
13 1 Na -0.00188218 0.00379075 -0.00066576
14 1 Na 0.00217194 0.00231178 -0.00587057
15 1 Na 0.00366258 -0.00306410 -0.00203200
16 1 Na -0.00514743 0.00029164 -0.00602337
17 1 Na 0.00226872 0.00423047 0.00191329
18 1 Na -0.00490709 0.00278371 0.00344539
19 1 Na 0.00086557 -0.00206358 0.00327082
20 1 Na 0.00008766 0.00540432 0.00289421
21 1 Na 0.00041907 -0.00095845 0.00234436
22 1 Na -0.00201330 -0.00142774 -0.00448187
23 1 Na 0.00406863 -0.00201445 -0.00250009
24 1 Na -0.00000699 0.00271287 -0.00401059
25 1 Na -0.00293732 -0.00300573 -0.00003254
26 1 Na 0.00329990 0.00242263 -0.00359253
27 1 Na 0.00221230 0.00540133 0.00230815
28 1 Na -0.00643655 -0.00292313 -0.00235441
29 1 Na -0.00008635 0.00055323 -0.00051450
30 1 Na 0.00132846 -0.00259332 -0.00483058
31 1 Na 0.00342945 -0.00283586 0.00501073
32 1 Na 0.00142546 -0.00046828 0.00257892
33 1 Na 0.00279630 0.00036002 -0.00080999
34 1 Na 0.00496438 0.00531866 0.00177112
35 1 Na -0.00143278 -0.00324109 -0.00000844
36 1 Na 0.00039472 -0.00238821 -0.00268099
37 1 Na -0.00000880 -0.00530706 -0.00262261
38 1 Na -0.00292396 -0.00148814 0.00145454
39 1 Na -0.00323412 -0.00575511 -0.00151382
40 1 Na -0.00437711 -0.00150499 -0.00453124
41 1 Na -0.00344281 -0.00429028 -0.00209951
42 1 Na -0.00295183 -0.00266876 -0.00090270
43 1 Na -0.00141029 -0.00301005 -0.00354649
44 1 Na -0.00500074 -0.00088669 -0.00103796
45 1 Na -0.00078568 -0.00177281 0.00016255
46 1 Na 0.00427318 -0.00292224 -0.00454002
47 1 Na -0.00041072 -0.00507153 0.00597862
48 1 Na 0.00153098 0.00394665 -0.00233494
49 1 Na -0.00372119 0.00340798 -0.00330394
50 1 Na -0.00124010 -0.00284690 -0.00519149
51 1 Na -0.00018588 -0.00167628 -0.00139399
52 1 Na 0.00089478 -0.00356877 -0.00049366
53 1 Na 0.00135045 0.00201523 0.00352331
54 1 Na -0.00250614 -0.00262340 -0.00396341
55 1 Na -0.00290883 0.00302543 -0.00182590
56 1 Na 0.00259283 0.00466337 0.00011222
57 1 Na -0.00131103 0.00057623 -0.00154062
58 1 Na -0.00169372 0.00623046 -0.00400451
59 1 Na -0.00395047 -0.00144958 -0.00331470
60 1 Na -0.00622105 0.00703203 -0.00440289
61 1 Na -0.00192844 -0.00264222 0.00237036
62 1 Na 0.00238016 -0.00336275 -0.00319136
63 1 Na 0.00258599 -0.00379188 0.00553029
64 1 Na 0.00280549 0.00275253 -0.00247577
65 1 Na -0.00497311 -0.00583892 0.00385630
66 1 Na -0.00277094 0.00258218 -0.00350543
67 1 Na 0.00250579 -0.00125618 -0.00051091
68 1 Na -0.00119012 -0.00253611 0.00264429
69 1 Na 0.00232622 -0.00478129 -0.00429569
70 1 Na 0.00404085 -0.00596486 0.00269684
71 1 Na -0.00235594 0.00448340 -0.00126335
72 1 Na 0.00001877 -0.00645411 -0.00294972
73 1 Na 0.00074521 -0.00126382 -0.00042071
74 1 Na -0.00035214 -0.00551178 0.00265233
75 1 Na 0.00332681 -0.00076618 -0.00339977
76 1 Na 0.00181380 0.00153170 0.00565526
77 1 Na -0.00506646 -0.00615017 -0.00177552
78 1 Na -0.00086474 -0.00297543 0.00481635
79 1 Na 0.00394337 0.00443311 -0.00064651
80 1 Na -0.00383569 0.00381096 -0.00209971
81 1 Na -0.00174234 -0.00498980 -0.00427889
82 1 Na 0.00348687 0.00381208 -0.00475977
83 1 Na 0.00031718 -0.00104833 -0.00204706
84 1 Na -0.00098890 -0.00024400 -0.00315410
85 1 Na -0.00334461 -0.00513691 -0.00170904
86 1 Na -0.00569454 0.00231938 0.00362808
87 1 Na -0.00093130 0.00197005 -0.00082669
88 1 Na -0.00364739 0.00143364 -0.00007191
89 1 Na 0.00113491 0.00108189 -0.00260790
90 1 Na 0.00422647 0.00046128 -0.00563176
91 1 Na 0.00105143 -0.00228793 -0.00197991
92 1 Na 0.00239015 -0.00389089 -0.00261677
93 1 Na 0.00695829 -0.00225369 0.00556037
94 1 Na -0.00647322 -0.00165811 -0.00410012
95 1 Na -0.00270310 -0.00459120 -0.00261931
96 1 Na 0.00501416 -0.00427354 0.00123946
97 1 Na -0.00224491 0.00220032 -0.00410799
98 1 Na 0.00478728 -0.00230524 0.00317286
99 1 Na -0.00041189 -0.00017573 -0.00148732
100 1 Na -0.00156752 -0.00645399 -0.00359861
101 1 Na -0.00142714 0.00243242 -0.00315827
102 1 Na 0.00197550 0.00205099 -0.00504020
103 1 Na -0.00445978 -0.00275140 -0.00545311
104 1 Na 0.00438488 -0.00419002 -0.00132750
105 1 Na -0.00005937 0.00431572 -0.00167094
106 1 Na -0.00165000 0.00202066 -0.00550746
107 1 Na 0.00443752 -0.00405318 -0.00442097
108 1 Na -0.00217440 0.00335272 0.00207924
109 1 Na 0.00112415 -0.00202148 -0.00189079
110 1 Na -0.00074853 -0.00332611 0.00110456
111 1 Na 0.00271818 0.00185909 -0.00422279
112 1 Na -0.00456413 -0.00240872 -0.00306786
113 1 Na 0.00010886 -0.00080892 0.00349409
114 1 Na 0.00431297 0.00189597 -0.00571968
115 1 Na 0.00080430 0.00117985 -0.00168692
116 1 Na -0.00264786 -0.00064794 0.00463722
117 1 Na -0.00161559 0.00635290 0.00530294
118 1 Na -0.00059118 -0.00345406 -0.00399818
119 1 Na -0.00058342 -0.00158360 -0.00157383
120 1 Na -0.00404355 0.00294965 -0.00558864
121 1 Na 0.00384949 -0.00332243 -0.00007861
122 1 Na -0.00081101 -0.00508298 0.00310844
123 1 Na -0.00332308 0.00474136 0.00390108
124 1 Na 0.00294316 -0.00248062 0.00107648
125 1 Na 0.00316052 0.00539811 0.00004759
126 1 Na 0.00049309 -0.00321230 0.00070684
127 1 Na 0.00560305 0.00452971 -0.00149445
128 1 Na 0.00222090 0.00276439 -0.00410564
SUM OF ATOMIC FORCES -0.02192206 -0.04388591 -0.12383939 0.13320189
Centre of mass motion (COM): x = 0.0000084607
y = 0.0000095563
z = 0.0000073753
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 56
TIME [fs] = 28.000000
CONSERVED QUANTITY [hartree] = -0.603732670258E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 275.56 275.67
ENERGY DRIFT PER ATOM [K] = 0.862146031005E+02 0.161281716200E+02
POTENTIAL ENERGY[hartree] = -0.603754177481E+04 -0.603756918264E+04
KINETIC ENERGY [hartree] = 0.207924555769E+00 0.204335483906E+00
TEMPERATURE [K] = 344.658 338.708
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4276
Total number of matrix elements: 346356
Average number of particle pairs: 67
Maximum number of particle pairs: 87
Average number of matrix element: 5412
Maximum number of matrix elements: 7047
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4084
Percentage non-zero blocks: 49.47
Average number of blocks per CPU: 64
Maximum number of blocks per CPU: 79
Average number of matrix elements per CPU: 5179
Maximum number of matrix elements per CPU: 6409
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389568238 0.0610431762
Core density on regular grids: 1151.9948836108 -0.0051163892
Total charge density on r-space grids: 0.0559267870
Total charge density g-space grids: 0.0559267870
1 Broy./Diag. 0.10E+00 4.7 0.02130439 -6037.5352823760 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389566257 0.0610433743
Core density on regular grids: 1151.9948836108 -0.0051163892
Total charge density on r-space grids: 0.0559269851
Total charge density g-space grids: 0.0559269851
2 Broy./Diag. 0.10E+00 6.8 0.00018343 -6037.5310937721 4.19E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389554908 0.0610445092
Core density on regular grids: 1151.9948836108 -0.0051163892
Total charge density on r-space grids: 0.0559281200
Total charge density g-space grids: 0.0559281200
3 Broy./Diag. 0.10E+00 7.7 0.00093251 -6037.5332218738 -2.13E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389550748 0.0610449252
Core density on regular grids: 1151.9948836108 -0.0051163892
Total charge density on r-space grids: 0.0559285360
Total charge density g-space grids: 0.0559285360
4 Broy./Diag. 0.10E+00 8.1 0.00028421 -6037.5350304315 -1.81E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389546531 0.0610453469
Core density on regular grids: 1151.9948836108 -0.0051163892
Total charge density on r-space grids: 0.0559289577
Total charge density g-space grids: 0.0559289577
5 Broy./Diag. 0.10E+00 8.7 0.00033680 -6037.5366752653 -1.64E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389547050 0.0610452950
Core density on regular grids: 1151.9948836108 -0.0051163892
Total charge density on r-space grids: 0.0559289058
Total charge density g-space grids: 0.0559289058
6 Broy./Diag. 0.10E+00 9.5 0.00011531 -6037.5375944995 -9.19E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389549257 0.0610450743
Core density on regular grids: 1151.9948836108 -0.0051163892
Total charge density on r-space grids: 0.0559286851
Total charge density g-space grids: 0.0559286851
7 Broy./Diag. 0.10E+00 10.4 0.00038838 -6037.5383880683 -7.94E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389549265 0.0610450735
Core density on regular grids: 1151.9948836108 -0.0051163892
Total charge density on r-space grids: 0.0559286843
Total charge density g-space grids: 0.0559286843
8 Broy./Diag. 0.10E+00 11.5 0.00002929 -6037.5395300161 -1.14E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389549167 0.0610450833
Core density on regular grids: 1151.9948836108 -0.0051163892
Total charge density on r-space grids: 0.0559286941
Total charge density g-space grids: 0.0559286941
9 Broy./Diag. 0.10E+00 12.7 0.00009822 -6037.5396362317 -1.06E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389549109 0.0610450891
Core density on regular grids: 1151.9948836108 -0.0051163892
Total charge density on r-space grids: 0.0559286999
Total charge density g-space grids: 0.0559286999
10 Broy./Diag. 0.10E+00 14.2 0.00001353 -6037.5397656929 -1.29E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389549022 0.0610450978
Core density on regular grids: 1151.9948836108 -0.0051163892
Total charge density on r-space grids: 0.0559287086
Total charge density g-space grids: 0.0559287086
11 Broy./Diag. 0.10E+00 14.1 0.00002060 -6037.5397610320 4.66E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389549002 0.0610450998
Core density on regular grids: 1151.9948836108 -0.0051163892
Total charge density on r-space grids: 0.0559287106
Total charge density g-space grids: 0.0559287106
12 Broy./Diag. 0.10E+00 14.2 0.00002174 -6037.5397349086 2.61E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389548994 0.0610451006
Core density on regular grids: 1151.9948836108 -0.0051163892
Total charge density on r-space grids: 0.0559287113
Total charge density g-space grids: 0.0559287113
13 Broy./Diag. 0.10E+00 14.2 0.00001435 -6037.5396908847 4.40E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389549013 0.0610450987
Core density on regular grids: 1151.9948836108 -0.0051163892
Total charge density on r-space grids: 0.0559287095
Total charge density g-space grids: 0.0559287095
14 Broy./Diag. 0.10E+00 14.2 0.00000454 -6037.5396578362 3.30E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389549041 0.0610450959
Core density on regular grids: 1151.9948836108 -0.0051163892
Total charge density on r-space grids: 0.0559287067
Total charge density g-space grids: 0.0559287067
15 Broy./Diag. 0.10E+00 14.2 0.00000726 -6037.5396320803 2.58E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389549036 0.0610450964
Core density on regular grids: 1151.9948836108 -0.0051163892
Total charge density on r-space grids: 0.0559287072
Total charge density g-space grids: 0.0559287072
16 Broy./Diag. 0.10E+00 14.2 0.00000097 -6037.5396037999 2.83E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389549016 0.0610450984
Core density on regular grids: 1151.9948836108 -0.0051163892
Total charge density on r-space grids: 0.0559287092
Total charge density g-space grids: 0.0559287092
17 Broy./Diag. 0.10E+00 14.2 0.00000356 -6037.5395994084 4.39E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389549015 0.0610450985
Core density on regular grids: 1151.9948836108 -0.0051163892
Total charge density on r-space grids: 0.0559287093
Total charge density g-space grids: 0.0559287093
18 Broy./Diag. 0.10E+00 14.2 0.00000064 -6037.5395928803 6.53E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389549014 0.0610450986
Core density on regular grids: 1151.9948836108 -0.0051163892
Total charge density on r-space grids: 0.0559287094
Total charge density g-space grids: 0.0559287094
19 Broy./Diag. 0.10E+00 14.1 0.00000105 -6037.5395914511 1.43E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389549016 0.0610450984
Core density on regular grids: 1151.9948836108 -0.0051163892
Total charge density on r-space grids: 0.0559287092
Total charge density g-space grids: 0.0559287092
20 Broy./Diag. 0.10E+00 14.1 0.00000068 -6037.5395902288 1.22E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389549018 0.0610450982
Core density on regular grids: 1151.9948836108 -0.0051163892
Total charge density on r-space grids: 0.0559287090
Total charge density g-space grids: 0.0559287090
21 Broy./Diag. 0.10E+00 14.1 0.00000046 -6037.5395898870 3.42E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389549018 0.0610450982
Core density on regular grids: 1151.9948836108 -0.0051163892
Total charge density on r-space grids: 0.0559287090
Total charge density g-space grids: 0.0559287090
22 Broy./Diag. 0.10E+00 14.1 0.00000015 -6037.5395902213 -3.34E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389549018 0.0610450982
Core density on regular grids: 1151.9948836108 -0.0051163892
Total charge density on r-space grids: 0.0559287090
Total charge density g-space grids: 0.0559287090
23 Broy./Diag. 0.10E+00 14.1 0.00000022 -6037.5395913136 -1.09E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389549018 0.0610450982
Core density on regular grids: 1151.9948836108 -0.0051163892
Total charge density on r-space grids: 0.0559287090
Total charge density g-space grids: 0.0559287090
24 Broy./Diag. 0.10E+00 14.1 0.00000003 -6037.5395919909 -6.77E-07
*** SCF run converged in 24 steps ***
Electronic density on regular grids: -1151.9389549018 0.0610450982
Core density on regular grids: 1151.9948836108 -0.0051163892
Total charge density on r-space grids: 0.0559287090
Total charge density g-space grids: 0.0559287090
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.91984440344913
Hartree energy: 3418.67723666705842
Exchange-correlation energy: -901.48831776796646
Electronic entropic energy: -0.01761040738330
Fermi energy: 0.04151685693139
Total energy: -6037.53959199091241
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 9.005665 -0.005665
2 Na 1 8.993047 0.006953
3 Na 1 9.005119 -0.005119
4 Na 1 8.981786 0.018214
5 Na 1 9.002688 -0.002688
6 Na 1 9.003478 -0.003478
7 Na 1 8.985371 0.014629
8 Na 1 8.986769 0.013231
9 Na 1 8.995646 0.004354
10 Na 1 8.983460 0.016540
11 Na 1 8.989066 0.010934
12 Na 1 9.007692 -0.007692
13 Na 1 9.000486 -0.000486
14 Na 1 9.004070 -0.004070
15 Na 1 8.991275 0.008725
16 Na 1 8.979331 0.020669
17 Na 1 9.000529 -0.000529
18 Na 1 8.991772 0.008228
19 Na 1 9.027537 -0.027537
20 Na 1 9.015902 -0.015902
21 Na 1 8.978913 0.021087
22 Na 1 9.009179 -0.009179
23 Na 1 8.984663 0.015337
24 Na 1 8.960998 0.039002
25 Na 1 9.009091 -0.009091
26 Na 1 8.979177 0.020823
27 Na 1 9.019544 -0.019544
28 Na 1 8.993499 0.006501
29 Na 1 9.000595 -0.000595
30 Na 1 8.987237 0.012763
31 Na 1 9.004557 -0.004557
32 Na 1 9.000821 -0.000821
33 Na 1 8.984967 0.015033
34 Na 1 8.993718 0.006282
35 Na 1 9.025218 -0.025218
36 Na 1 9.005102 -0.005102
37 Na 1 9.025980 -0.025980
38 Na 1 9.008920 -0.008920
39 Na 1 9.012273 -0.012273
40 Na 1 8.990030 0.009970
41 Na 1 9.026177 -0.026177
42 Na 1 8.986388 0.013612
43 Na 1 9.011241 -0.011241
44 Na 1 8.998068 0.001932
45 Na 1 8.986632 0.013368
46 Na 1 8.995010 0.004990
47 Na 1 9.003053 -0.003053
48 Na 1 8.997605 0.002395
49 Na 1 9.020954 -0.020954
50 Na 1 9.017986 -0.017986
51 Na 1 9.005728 -0.005728
52 Na 1 9.006563 -0.006563
53 Na 1 8.992936 0.007064
54 Na 1 9.018338 -0.018338
55 Na 1 8.997814 0.002186
56 Na 1 9.014212 -0.014212
57 Na 1 9.002255 -0.002255
58 Na 1 8.985389 0.014611
59 Na 1 9.014994 -0.014994
60 Na 1 8.988707 0.011293
61 Na 1 8.990616 0.009384
62 Na 1 9.010049 -0.010049
63 Na 1 9.006187 -0.006187
64 Na 1 9.019574 -0.019574
65 Na 1 8.997686 0.002314
66 Na 1 8.985659 0.014341
67 Na 1 9.009695 -0.009695
68 Na 1 8.962396 0.037604
69 Na 1 9.004772 -0.004772
70 Na 1 8.979427 0.020573
71 Na 1 8.975660 0.024340
72 Na 1 9.023061 -0.023061
73 Na 1 9.018767 -0.018767
74 Na 1 8.996615 0.003385
75 Na 1 9.014185 -0.014185
76 Na 1 8.978359 0.021641
77 Na 1 9.016038 -0.016038
78 Na 1 8.996097 0.003903
79 Na 1 9.000200 -0.000200
80 Na 1 9.014223 -0.014223
81 Na 1 8.975789 0.024211
82 Na 1 9.005086 -0.005086
83 Na 1 9.002181 -0.002181
84 Na 1 9.010514 -0.010514
85 Na 1 8.996942 0.003058
86 Na 1 8.999808 0.000192
87 Na 1 8.993220 0.006780
88 Na 1 9.020070 -0.020070
89 Na 1 8.990007 0.009993
90 Na 1 8.987010 0.012990
91 Na 1 8.999221 0.000779
92 Na 1 8.994043 0.005957
93 Na 1 8.979627 0.020373
94 Na 1 8.986450 0.013550
95 Na 1 8.977716 0.022284
96 Na 1 9.021945 -0.021945
97 Na 1 8.979934 0.020066
98 Na 1 9.028937 -0.028937
99 Na 1 9.009319 -0.009319
100 Na 1 9.010460 -0.010460
101 Na 1 9.029452 -0.029452
102 Na 1 8.970213 0.029787
103 Na 1 8.999499 0.000501
104 Na 1 9.011656 -0.011656
105 Na 1 8.994134 0.005866
106 Na 1 8.990295 0.009705
107 Na 1 9.001461 -0.001461
108 Na 1 9.002337 -0.002337
109 Na 1 9.016881 -0.016881
110 Na 1 9.008614 -0.008614
111 Na 1 9.010700 -0.010700
112 Na 1 9.013425 -0.013425
113 Na 1 8.995268 0.004732
114 Na 1 8.980307 0.019693
115 Na 1 8.986374 0.013626
116 Na 1 8.981533 0.018467
117 Na 1 9.017086 -0.017086
118 Na 1 8.993630 0.006370
119 Na 1 9.004039 -0.004039
120 Na 1 9.015979 -0.015979
121 Na 1 8.995361 0.004639
122 Na 1 8.997742 0.002258
123 Na 1 9.016572 -0.016572
124 Na 1 9.005112 -0.005112
125 Na 1 9.016307 -0.016307
126 Na 1 9.001539 -0.001539
127 Na 1 8.982246 0.017754
128 Na 1 8.999481 0.000519
# Total charge 1152.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.008 -0.008
2 Na 1 9.000 9.003 -0.003
3 Na 1 9.000 9.002 -0.002
4 Na 1 9.000 9.001 -0.001
5 Na 1 9.000 9.008 -0.008
6 Na 1 9.000 9.005 -0.005
7 Na 1 9.000 9.010 -0.010
8 Na 1 9.000 9.002 -0.002
9 Na 1 9.000 9.007 -0.007
10 Na 1 9.000 9.004 -0.004
11 Na 1 9.000 8.997 0.003
12 Na 1 9.000 9.001 -0.001
13 Na 1 9.000 9.003 -0.003
14 Na 1 9.000 9.009 -0.009
15 Na 1 9.000 9.002 -0.002
16 Na 1 9.000 9.004 -0.004
17 Na 1 9.000 9.010 -0.010
18 Na 1 9.000 9.002 -0.002
19 Na 1 9.000 9.005 -0.005
20 Na 1 9.000 9.003 -0.003
21 Na 1 9.000 9.001 -0.001
22 Na 1 9.000 9.008 -0.008
23 Na 1 9.000 9.012 -0.012
24 Na 1 9.000 9.000 0.000
25 Na 1 9.000 9.006 -0.006
26 Na 1 9.000 9.000 0.000
27 Na 1 9.000 9.006 -0.006
28 Na 1 9.000 9.007 -0.007
29 Na 1 9.000 9.005 -0.005
30 Na 1 9.000 9.006 -0.006
31 Na 1 9.000 9.007 -0.007
32 Na 1 9.000 9.004 -0.004
33 Na 1 9.000 9.005 -0.005
34 Na 1 9.000 9.008 -0.008
35 Na 1 9.000 9.008 -0.008
36 Na 1 9.000 9.002 -0.002
37 Na 1 9.000 9.007 -0.007
38 Na 1 9.000 9.005 -0.005
39 Na 1 9.000 9.000 0.000
40 Na 1 9.000 9.004 -0.004
41 Na 1 9.000 9.004 -0.004
42 Na 1 9.000 9.002 -0.002
43 Na 1 9.000 9.000 -0.000
44 Na 1 9.000 9.003 -0.003
45 Na 1 9.000 9.005 -0.005
46 Na 1 9.000 9.003 -0.003
47 Na 1 9.000 9.001 -0.001
48 Na 1 9.000 9.000 0.000
49 Na 1 9.000 9.007 -0.007
50 Na 1 9.000 9.004 -0.004
51 Na 1 9.000 9.000 -0.000
52 Na 1 9.000 9.005 -0.005
53 Na 1 9.000 9.003 -0.003
54 Na 1 9.000 9.007 -0.007
55 Na 1 9.000 9.003 -0.003
56 Na 1 9.000 9.000 -0.000
57 Na 1 9.000 8.994 0.006
58 Na 1 9.000 9.007 -0.007
59 Na 1 9.000 9.002 -0.002
60 Na 1 9.000 9.002 -0.002
61 Na 1 9.000 9.003 -0.003
62 Na 1 9.000 8.997 0.003
63 Na 1 9.000 9.000 0.000
64 Na 1 9.000 9.006 -0.006
65 Na 1 9.000 9.008 -0.008
66 Na 1 9.000 9.001 -0.001
67 Na 1 9.000 9.006 -0.006
68 Na 1 9.000 9.006 -0.006
69 Na 1 9.000 9.008 -0.008
70 Na 1 9.000 9.004 -0.004
71 Na 1 9.000 9.002 -0.002
72 Na 1 9.000 9.002 -0.002
73 Na 1 9.000 9.000 -0.000
74 Na 1 9.000 9.006 -0.006
75 Na 1 9.000 9.000 -0.000
76 Na 1 9.000 9.002 -0.002
77 Na 1 9.000 9.008 -0.008
78 Na 1 9.000 9.003 -0.003
79 Na 1 9.000 9.002 -0.002
80 Na 1 9.000 8.999 0.001
81 Na 1 9.000 9.008 -0.008
82 Na 1 9.000 9.005 -0.005
83 Na 1 9.000 9.010 -0.010
84 Na 1 9.000 9.000 -0.000
85 Na 1 9.000 9.005 -0.005
86 Na 1 9.000 9.006 -0.006
87 Na 1 9.000 9.003 -0.003
88 Na 1 9.000 9.006 -0.006
89 Na 1 9.000 9.007 -0.007
90 Na 1 9.000 9.002 -0.002
91 Na 1 9.000 9.002 -0.002
92 Na 1 9.000 9.002 -0.002
93 Na 1 9.000 9.004 -0.004
94 Na 1 9.000 9.005 -0.005
95 Na 1 9.000 9.003 -0.003
96 Na 1 9.000 9.009 -0.009
97 Na 1 9.000 8.997 0.003
98 Na 1 9.000 9.004 -0.004
99 Na 1 9.000 9.005 -0.005
100 Na 1 9.000 9.003 -0.003
101 Na 1 9.000 9.007 -0.007
102 Na 1 9.000 8.999 0.001
103 Na 1 9.000 9.004 -0.004
104 Na 1 9.000 9.007 -0.007
105 Na 1 9.000 9.001 -0.001
106 Na 1 9.000 9.009 -0.009
107 Na 1 9.000 9.002 -0.002
108 Na 1 9.000 9.001 -0.001
109 Na 1 9.000 9.009 -0.009
110 Na 1 9.000 9.004 -0.004
111 Na 1 9.000 8.998 0.002
112 Na 1 9.000 9.002 -0.002
113 Na 1 9.000 9.007 -0.007
114 Na 1 9.000 9.007 -0.007
115 Na 1 9.000 8.999 0.001
116 Na 1 9.000 9.004 -0.004
117 Na 1 9.000 8.998 0.002
118 Na 1 9.000 9.004 -0.004
119 Na 1 9.000 9.001 -0.001
120 Na 1 9.000 9.002 -0.002
121 Na 1 9.000 8.999 0.001
122 Na 1 9.000 9.002 -0.002
123 Na 1 9.000 9.000 -0.000
124 Na 1 9.000 9.002 -0.002
125 Na 1 9.000 9.002 -0.002
126 Na 1 9.000 9.004 -0.004
127 Na 1 9.000 8.997 0.003
128 Na 1 9.000 9.006 -0.006
Total Charge -0.467
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389549018 0.0610450982
Core density on regular grids: 1151.9948836108 -0.0051163892
Total charge density on r-space grids: 0.0559287090
Total charge density g-space grids: 0.0559287090
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.539592358530172
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na 0.00293213 -0.00624753 0.00506005
2 1 Na 0.00083257 -0.00391953 -0.00275697
3 1 Na -0.00345513 0.00001376 -0.00482735
4 1 Na 0.00184948 0.00615489 -0.00429974
5 1 Na -0.00260088 0.00068501 0.00531386
6 1 Na -0.00142557 0.00058098 -0.00367901
7 1 Na -0.00204366 0.00012311 -0.00456346
8 1 Na -0.00304156 -0.00154298 0.00032549
9 1 Na -0.00013412 0.00382780 0.00446291
10 1 Na 0.00554521 0.00176111 0.00029773
11 1 Na -0.00317241 0.00045233 0.00126441
12 1 Na -0.00136785 0.00446936 -0.00210331
13 1 Na -0.00214362 0.00362067 -0.00021219
14 1 Na 0.00251884 0.00252012 -0.00632272
15 1 Na 0.00391483 -0.00381726 -0.00225478
16 1 Na -0.00590342 -0.00004281 -0.00622979
17 1 Na 0.00245125 0.00479315 0.00145181
18 1 Na -0.00464088 0.00251044 0.00322735
19 1 Na 0.00059030 -0.00221463 0.00339979
20 1 Na 0.00044696 0.00503297 0.00260956
21 1 Na 0.00017838 -0.00106632 0.00159565
22 1 Na -0.00148867 -0.00157612 -0.00431520
23 1 Na 0.00341689 -0.00213311 -0.00224065
24 1 Na 0.00105409 0.00289537 -0.00418893
25 1 Na -0.00251279 -0.00331190 0.00022536
26 1 Na 0.00274134 0.00204289 -0.00409470
27 1 Na 0.00198439 0.00594990 0.00209847
28 1 Na -0.00662494 -0.00311225 -0.00251884
29 1 Na -0.00058510 0.00038949 -0.00079067
30 1 Na 0.00193071 -0.00279285 -0.00469673
31 1 Na 0.00352916 -0.00329501 0.00464410
32 1 Na 0.00174505 -0.00076635 0.00221184
33 1 Na 0.00164001 -0.00009816 -0.00088842
34 1 Na 0.00491921 0.00573916 0.00210859
35 1 Na -0.00217711 -0.00255447 0.00017865
36 1 Na 0.00090442 -0.00198804 -0.00277131
37 1 Na 0.00075894 -0.00571618 -0.00250812
38 1 Na -0.00275918 -0.00211210 0.00116876
39 1 Na -0.00334359 -0.00557425 -0.00164643
40 1 Na -0.00377261 -0.00168066 -0.00461806
41 1 Na -0.00354782 -0.00446542 -0.00150289
42 1 Na -0.00269446 -0.00226781 -0.00059645
43 1 Na -0.00111308 -0.00271543 -0.00334092
44 1 Na -0.00509148 -0.00055977 -0.00126500
45 1 Na -0.00086910 -0.00180102 -0.00011627
46 1 Na 0.00441347 -0.00266782 -0.00411120
47 1 Na -0.00069799 -0.00520928 -0.00350042
48 1 Na 0.00124898 0.00333464 -0.00243756
49 1 Na -0.00305662 0.00357413 -0.00305089
50 1 Na -0.00161040 -0.00267114 -0.00528073
51 1 Na -0.00044563 -0.00183964 -0.00157095
52 1 Na 0.00039505 -0.00313981 -0.00098321
53 1 Na 0.00106843 0.00125293 0.00305076
54 1 Na -0.00260037 -0.00273443 -0.00408959
55 1 Na -0.00234268 0.00315147 -0.00113571
56 1 Na 0.00295276 -0.00477505 0.00034915
57 1 Na -0.00178596 0.00039028 -0.00134150
58 1 Na -0.00239260 0.00645686 -0.00456824
59 1 Na -0.00422717 -0.00164798 -0.00397847
60 1 Na -0.00637083 0.00724064 -0.00414293
61 1 Na -0.00169236 -0.00292610 0.00193572
62 1 Na 0.00217560 -0.00293750 -0.00325265
63 1 Na 0.00275440 -0.00396457 0.00570175
64 1 Na 0.00232411 0.00303567 -0.00272550
65 1 Na -0.00451183 0.00497521 0.00484236
66 1 Na -0.00299849 0.00294652 -0.00407259
67 1 Na 0.00180934 -0.00155971 -0.00100441
68 1 Na -0.00208536 -0.00274827 0.00162491
69 1 Na 0.00210169 -0.00495575 -0.00445785
70 1 Na 0.00365957 -0.00610884 0.00361028
71 1 Na -0.00244095 0.00456839 -0.00294455
72 1 Na -0.00026094 -0.00598173 -0.00272477
73 1 Na 0.00045928 -0.00072290 -0.00072912
74 1 Na -0.00000634 -0.00615885 0.00306691
75 1 Na 0.00367874 -0.00052282 -0.00317725
76 1 Na 0.00216388 0.00225378 -0.00413255
77 1 Na -0.00453079 -0.00548692 -0.00236624
78 1 Na -0.00053284 -0.00306364 -0.00444220
79 1 Na 0.00375390 -0.00568800 -0.00008644
80 1 Na -0.00392429 0.00301619 -0.00186900
81 1 Na -0.00156465 -0.00555706 -0.00521909
82 1 Na 0.00446092 0.00328827 -0.00393918
83 1 Na 0.00048784 -0.00041319 -0.00221311
84 1 Na -0.00067011 -0.00067959 -0.00343335
85 1 Na -0.00292056 -0.00487136 -0.00142578
86 1 Na -0.00544389 0.00209990 0.00318903
87 1 Na -0.00109351 0.00241950 -0.00098926
88 1 Na -0.00397859 0.00173128 -0.00036326
89 1 Na 0.00027309 0.00077001 -0.00232140
90 1 Na 0.00434099 0.00016090 -0.00539273
91 1 Na 0.00135091 -0.00246443 -0.00161289
92 1 Na 0.00222484 -0.00402294 -0.00274414
93 1 Na -0.00335766 -0.00240514 0.00641954
94 1 Na -0.00628453 -0.00191080 -0.00360352
95 1 Na -0.00234421 -0.00523293 -0.00361515
96 1 Na 0.00501018 -0.00449667 0.00157166
97 1 Na -0.00268880 0.00146606 -0.00308197
98 1 Na 0.00465066 -0.00265259 0.00356707
99 1 Na -0.00059221 -0.00048390 -0.00163328
100 1 Na -0.00171554 -0.00607847 -0.00367518
101 1 Na -0.00097785 0.00271985 -0.00290325
102 1 Na 0.00188366 0.00239344 -0.00449429
103 1 Na -0.00454629 -0.00235542 -0.00535885
104 1 Na 0.00430321 -0.00383367 -0.00160356
105 1 Na -0.00111415 0.00400023 -0.00179572
106 1 Na -0.00091875 0.00177175 -0.00606555
107 1 Na 0.00394932 -0.00312936 -0.00488402
108 1 Na -0.00152544 0.00292916 0.00219152
109 1 Na 0.00092153 -0.00220970 -0.00225840
110 1 Na -0.00109487 -0.00269550 0.00027888
111 1 Na 0.00207709 0.00222312 -0.00395359
112 1 Na -0.00526778 -0.00308562 -0.00231328
113 1 Na 0.00110004 -0.00054238 0.00366002
114 1 Na 0.00416443 0.00207250 -0.00612012
115 1 Na 0.00165540 0.00068524 -0.00096861
116 1 Na -0.00305028 -0.00086561 0.00531013
117 1 Na -0.00179385 -0.00360914 0.00546284
118 1 Na -0.00092307 -0.00385290 -0.00420954
119 1 Na -0.00075038 -0.00187597 -0.00095613
120 1 Na -0.00472711 0.00334369 -0.00580860
121 1 Na 0.00371685 -0.00311754 -0.00040649
122 1 Na -0.00096230 -0.00462044 0.00285991
123 1 Na -0.00354705 0.00519416 0.00406259
124 1 Na 0.00284570 -0.00314380 0.00142206
125 1 Na 0.00346913 0.00525888 0.00035784
126 1 Na -0.00034276 -0.00339252 0.00037354
127 1 Na 0.00594359 0.00505392 -0.00106767
128 1 Na 0.00198374 0.00295217 -0.00423885
SUM OF ATOMIC FORCES -0.03756312 -0.07618813 -0.15564245 0.17731382
Centre of mass motion (COM): x = 0.0000084059
y = 0.0000093927
z = 0.0000068894
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 57
TIME [fs] = 28.500000
CONSERVED QUANTITY [hartree] = -0.603732481246E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 305.72 276.19
ENERGY DRIFT PER ATOM [K] = 0.908775164602E+02 0.174395636347E+02
POTENTIAL ENERGY[hartree] = -0.603753959236E+04 -0.603756866352E+04
KINETIC ENERGY [hartree] = 0.210581362521E+00 0.204445060724E+00
TEMPERATURE [K] = 349.062 338.890
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4284
Total number of matrix elements: 347004
Average number of particle pairs: 67
Maximum number of particle pairs: 87
Average number of matrix element: 5422
Maximum number of matrix elements: 7047
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4092
Percentage non-zero blocks: 49.56
Average number of blocks per CPU: 64
Maximum number of blocks per CPU: 79
Average number of matrix elements per CPU: 5189
Maximum number of matrix elements per CPU: 6409
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389687924 0.0610312076
Core density on regular grids: 1151.9948854706 -0.0051145294
Total charge density on r-space grids: 0.0559166782
Total charge density g-space grids: 0.0559166782
1 Broy./Diag. 0.10E+00 4.7 0.02160094 -6037.5282930113 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389684828 0.0610315172
Core density on regular grids: 1151.9948854706 -0.0051145294
Total charge density on r-space grids: 0.0559169878
Total charge density g-space grids: 0.0559169878
2 Broy./Diag. 0.10E+00 6.8 0.00016812 -6037.5300934908 -1.80E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389661831 0.0610338169
Core density on regular grids: 1151.9948854706 -0.0051145294
Total charge density on r-space grids: 0.0559192876
Total charge density g-space grids: 0.0559192876
3 Broy./Diag. 0.10E+00 7.7 0.00119611 -6037.5305411317 -4.48E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389658455 0.0610341545
Core density on regular grids: 1151.9948854706 -0.0051145294
Total charge density on r-space grids: 0.0559196251
Total charge density g-space grids: 0.0559196251
4 Broy./Diag. 0.10E+00 8.1 0.00024384 -6037.5314092875 -8.68E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389654128 0.0610345872
Core density on regular grids: 1151.9948854706 -0.0051145294
Total charge density on r-space grids: 0.0559200578
Total charge density g-space grids: 0.0559200578
5 Broy./Diag. 0.10E+00 8.7 0.00036585 -6037.5319017846 -4.92E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389655216 0.0610344784
Core density on regular grids: 1151.9948854706 -0.0051145294
Total charge density on r-space grids: 0.0559199490
Total charge density g-space grids: 0.0559199490
6 Broy./Diag. 0.10E+00 9.5 0.00019434 -6037.5326131069 -7.11E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389657022 0.0610342978
Core density on regular grids: 1151.9948854706 -0.0051145294
Total charge density on r-space grids: 0.0559197684
Total charge density g-space grids: 0.0559197684
7 Broy./Diag. 0.10E+00 10.4 0.00027632 -6037.5335466551 -9.34E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389657261 0.0610342739
Core density on regular grids: 1151.9948854706 -0.0051145294
Total charge density on r-space grids: 0.0559197446
Total charge density g-space grids: 0.0559197446
8 Broy./Diag. 0.10E+00 11.5 0.00004123 -6037.5341997859 -6.53E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389657717 0.0610342283
Core density on regular grids: 1151.9948854706 -0.0051145294
Total charge density on r-space grids: 0.0559196990
Total charge density g-space grids: 0.0559196990
9 Broy./Diag. 0.10E+00 12.7 0.00009563 -6037.5343685412 -1.69E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389657633 0.0610342367
Core density on regular grids: 1151.9948854706 -0.0051145294
Total charge density on r-space grids: 0.0559197074
Total charge density g-space grids: 0.0559197074
10 Broy./Diag. 0.10E+00 14.1 0.00001231 -6037.5345165590 -1.48E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389657395 0.0610342605
Core density on regular grids: 1151.9948854706 -0.0051145294
Total charge density on r-space grids: 0.0559197311
Total charge density g-space grids: 0.0559197311
11 Broy./Diag. 0.10E+00 14.1 0.00002877 -6037.5344825662 3.40E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389657273 0.0610342727
Core density on regular grids: 1151.9948854706 -0.0051145294
Total charge density on r-space grids: 0.0559197434
Total charge density g-space grids: 0.0559197434
12 Broy./Diag. 0.10E+00 14.2 0.00001482 -6037.5344401080 4.25E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389657215 0.0610342785
Core density on regular grids: 1151.9948854706 -0.0051145294
Total charge density on r-space grids: 0.0559197491
Total charge density g-space grids: 0.0559197491
13 Broy./Diag. 0.10E+00 14.2 0.00000874 -6037.5343945240 4.56E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389657285 0.0610342715
Core density on regular grids: 1151.9948854706 -0.0051145294
Total charge density on r-space grids: 0.0559197421
Total charge density g-space grids: 0.0559197421
14 Broy./Diag. 0.10E+00 14.2 0.00000838 -6037.5343755321 1.90E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389657348 0.0610342652
Core density on regular grids: 1151.9948854706 -0.0051145294
Total charge density on r-space grids: 0.0559197359
Total charge density g-space grids: 0.0559197359
15 Broy./Diag. 0.10E+00 14.1 0.00000794 -6037.5343542676 2.13E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389657339 0.0610342661
Core density on regular grids: 1151.9948854706 -0.0051145294
Total charge density on r-space grids: 0.0559197367
Total charge density g-space grids: 0.0559197367
16 Broy./Diag. 0.10E+00 14.2 0.00000146 -6037.5343303198 2.39E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389657311 0.0610342689
Core density on regular grids: 1151.9948854706 -0.0051145294
Total charge density on r-space grids: 0.0559197395
Total charge density g-space grids: 0.0559197395
17 Broy./Diag. 0.10E+00 14.1 0.00000393 -6037.5343190847 1.12E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389657309 0.0610342691
Core density on regular grids: 1151.9948854706 -0.0051145294
Total charge density on r-space grids: 0.0559197397
Total charge density g-space grids: 0.0559197397
18 Broy./Diag. 0.10E+00 14.2 0.00000059 -6037.5343086715 1.04E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389657306 0.0610342694
Core density on regular grids: 1151.9948854706 -0.0051145294
Total charge density on r-space grids: 0.0559197401
Total charge density g-space grids: 0.0559197401
19 Broy./Diag. 0.10E+00 14.1 0.00000121 -6037.5343058392 2.83E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389657308 0.0610342692
Core density on regular grids: 1151.9948854706 -0.0051145294
Total charge density on r-space grids: 0.0559197398
Total charge density g-space grids: 0.0559197398
20 Broy./Diag. 0.10E+00 14.1 0.00000089 -6037.5343033188 2.52E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389657309 0.0610342691
Core density on regular grids: 1151.9948854706 -0.0051145294
Total charge density on r-space grids: 0.0559197397
Total charge density g-space grids: 0.0559197397
21 Broy./Diag. 0.10E+00 14.1 0.00000053 -6037.5343024622 8.57E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389657310 0.0610342690
Core density on regular grids: 1151.9948854706 -0.0051145294
Total charge density on r-space grids: 0.0559197396
Total charge density g-space grids: 0.0559197396
22 Broy./Diag. 0.10E+00 14.1 0.00000033 -6037.5343025536 -9.14E-08
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389657311 0.0610342689
Core density on regular grids: 1151.9948854706 -0.0051145294
Total charge density on r-space grids: 0.0559197395
Total charge density g-space grids: 0.0559197395
23 Broy./Diag. 0.10E+00 14.1 0.00000036 -6037.5343036138 -1.06E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389657311 0.0610342689
Core density on regular grids: 1151.9948854706 -0.0051145294
Total charge density on r-space grids: 0.0559197395
Total charge density g-space grids: 0.0559197395
24 Broy./Diag. 0.10E+00 14.1 0.00000003 -6037.5343040153 -4.01E-07
*** SCF run converged in 24 steps ***
Electronic density on regular grids: -1151.9389657311 0.0610342689
Core density on regular grids: 1151.9948854706 -0.0051145294
Total charge density on r-space grids: 0.0559197395
Total charge density g-space grids: 0.0559197395
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.93148494928391
Hartree energy: 3418.67269129938859
Exchange-correlation energy: -901.49021121743999
Electronic entropic energy: -0.01752416056910
Fermi energy: 0.04148928446527
Total energy: -6037.53430401526748
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 9.005167 -0.005167
2 Na 1 8.994072 0.005928
3 Na 1 9.004134 -0.004134
4 Na 1 8.983881 0.016119
5 Na 1 9.001969 -0.001969
6 Na 1 9.006265 -0.006265
7 Na 1 8.983884 0.016116
8 Na 1 8.985457 0.014543
9 Na 1 8.996908 0.003092
10 Na 1 8.983263 0.016737
11 Na 1 8.988439 0.011561
12 Na 1 9.009691 -0.009691
13 Na 1 9.000794 -0.000794
14 Na 1 9.004527 -0.004527
15 Na 1 8.990747 0.009253
16 Na 1 8.975754 0.024246
17 Na 1 9.004469 -0.004469
18 Na 1 8.988005 0.011995
19 Na 1 9.027355 -0.027355
20 Na 1 9.021366 -0.021366
21 Na 1 8.980613 0.019387
22 Na 1 9.010324 -0.010324
23 Na 1 8.984591 0.015409
24 Na 1 8.956394 0.043606
25 Na 1 9.008965 -0.008965
26 Na 1 8.982419 0.017581
27 Na 1 9.022030 -0.022030
28 Na 1 8.994070 0.005930
29 Na 1 9.000559 -0.000559
30 Na 1 8.989287 0.010713
31 Na 1 9.004879 -0.004879
32 Na 1 9.001378 -0.001378
33 Na 1 8.981511 0.018489
34 Na 1 9.001762 -0.001762
35 Na 1 9.013066 -0.013066
36 Na 1 9.003568 -0.003568
37 Na 1 9.027518 -0.027518
38 Na 1 8.996990 0.003010
39 Na 1 9.015808 -0.015808
40 Na 1 8.992598 0.007402
41 Na 1 9.026214 -0.026214
42 Na 1 8.986607 0.013393
43 Na 1 9.013707 -0.013707
44 Na 1 8.987041 0.012959
45 Na 1 8.990648 0.009352
46 Na 1 8.993088 0.006912
47 Na 1 9.004113 -0.004113
48 Na 1 8.997944 0.002056
49 Na 1 9.021532 -0.021532
50 Na 1 9.019033 -0.019033
51 Na 1 9.004694 -0.004694
52 Na 1 9.011893 -0.011893
53 Na 1 8.982214 0.017786
54 Na 1 9.018874 -0.018874
55 Na 1 9.000834 -0.000834
56 Na 1 9.021124 -0.021124
57 Na 1 8.999247 0.000753
58 Na 1 8.987479 0.012521
59 Na 1 9.005525 -0.005525
60 Na 1 8.990996 0.009004
61 Na 1 8.986665 0.013335
62 Na 1 9.009158 -0.009158
63 Na 1 9.006707 -0.006707
64 Na 1 9.020782 -0.020782
65 Na 1 8.986281 0.013719
66 Na 1 8.987391 0.012609
67 Na 1 9.006527 -0.006527
68 Na 1 8.958567 0.041433
69 Na 1 9.005713 -0.005713
70 Na 1 8.982363 0.017637
71 Na 1 8.977975 0.022025
72 Na 1 9.020374 -0.020374
73 Na 1 9.010636 -0.010636
74 Na 1 9.003581 -0.003581
75 Na 1 9.016997 -0.016997
76 Na 1 8.980128 0.019872
77 Na 1 9.020962 -0.020962
78 Na 1 9.001068 -0.001068
79 Na 1 9.002123 -0.002123
80 Na 1 9.021289 -0.021289
81 Na 1 8.971380 0.028620
82 Na 1 9.009862 -0.009862
83 Na 1 9.003317 -0.003317
84 Na 1 9.010465 -0.010465
85 Na 1 8.999122 0.000878
86 Na 1 8.996007 0.003993
87 Na 1 8.992760 0.007240
88 Na 1 9.021169 -0.021169
89 Na 1 8.995738 0.004262
90 Na 1 8.987556 0.012444
91 Na 1 9.000222 -0.000222
92 Na 1 8.993984 0.006016
93 Na 1 8.980529 0.019471
94 Na 1 8.985916 0.014084
95 Na 1 8.977517 0.022483
96 Na 1 9.022875 -0.022875
97 Na 1 8.980360 0.019640
98 Na 1 9.028799 -0.028799
99 Na 1 9.009934 -0.009934
100 Na 1 9.010559 -0.010559
101 Na 1 9.029887 -0.029887
102 Na 1 8.969410 0.030590
103 Na 1 8.997901 0.002099
104 Na 1 9.011854 -0.011854
105 Na 1 8.989046 0.010954
106 Na 1 8.992622 0.007378
107 Na 1 9.001503 -0.001503
108 Na 1 9.001893 -0.001893
109 Na 1 9.019842 -0.019842
110 Na 1 9.007005 -0.007005
111 Na 1 9.010898 -0.010898
112 Na 1 9.015222 -0.015222
113 Na 1 8.979400 0.020600
114 Na 1 8.980688 0.019312
115 Na 1 8.990187 0.009813
116 Na 1 8.982260 0.017740
117 Na 1 9.016696 -0.016696
118 Na 1 8.993318 0.006682
119 Na 1 9.001692 -0.001692
120 Na 1 9.017835 -0.017835
121 Na 1 8.994364 0.005636
122 Na 1 8.997279 0.002721
123 Na 1 9.015631 -0.015631
124 Na 1 9.005482 -0.005482
125 Na 1 9.015844 -0.015844
126 Na 1 9.000615 -0.000615
127 Na 1 8.983458 0.016542
128 Na 1 9.007524 -0.007524
# Total charge 1152.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.008 -0.008
2 Na 1 9.000 9.003 -0.003
3 Na 1 9.000 9.002 -0.002
4 Na 1 9.000 9.001 -0.001
5 Na 1 9.000 9.008 -0.008
6 Na 1 9.000 9.005 -0.005
7 Na 1 9.000 9.010 -0.010
8 Na 1 9.000 9.002 -0.002
9 Na 1 9.000 9.007 -0.007
10 Na 1 9.000 9.004 -0.004
11 Na 1 9.000 8.997 0.003
12 Na 1 9.000 9.000 -0.000
13 Na 1 9.000 9.003 -0.003
14 Na 1 9.000 9.009 -0.009
15 Na 1 9.000 9.001 -0.001
16 Na 1 9.000 9.003 -0.003
17 Na 1 9.000 9.010 -0.010
18 Na 1 9.000 9.001 -0.001
19 Na 1 9.000 9.005 -0.005
20 Na 1 9.000 9.004 -0.004
21 Na 1 9.000 9.001 -0.001
22 Na 1 9.000 9.009 -0.009
23 Na 1 9.000 9.012 -0.012
24 Na 1 9.000 8.999 0.001
25 Na 1 9.000 9.006 -0.006
26 Na 1 9.000 8.999 0.001
27 Na 1 9.000 9.006 -0.006
28 Na 1 9.000 9.007 -0.007
29 Na 1 9.000 9.005 -0.005
30 Na 1 9.000 9.006 -0.006
31 Na 1 9.000 9.006 -0.006
32 Na 1 9.000 9.004 -0.004
33 Na 1 9.000 9.006 -0.006
34 Na 1 9.000 9.008 -0.008
35 Na 1 9.000 9.008 -0.008
36 Na 1 9.000 9.002 -0.002
37 Na 1 9.000 9.007 -0.007
38 Na 1 9.000 9.004 -0.004
39 Na 1 9.000 8.999 0.001
40 Na 1 9.000 9.005 -0.005
41 Na 1 9.000 9.004 -0.004
42 Na 1 9.000 9.002 -0.002
43 Na 1 9.000 9.000 -0.000
44 Na 1 9.000 9.002 -0.002
45 Na 1 9.000 9.005 -0.005
46 Na 1 9.000 9.003 -0.003
47 Na 1 9.000 9.002 -0.002
48 Na 1 9.000 9.000 0.000
49 Na 1 9.000 9.007 -0.007
50 Na 1 9.000 9.004 -0.004
51 Na 1 9.000 9.001 -0.001
52 Na 1 9.000 9.005 -0.005
53 Na 1 9.000 9.002 -0.002
54 Na 1 9.000 9.007 -0.007
55 Na 1 9.000 9.004 -0.004
56 Na 1 9.000 9.000 0.000
57 Na 1 9.000 8.994 0.006
58 Na 1 9.000 9.007 -0.007
59 Na 1 9.000 9.001 -0.001
60 Na 1 9.000 9.001 -0.001
61 Na 1 9.000 9.004 -0.004
62 Na 1 9.000 8.997 0.003
63 Na 1 9.000 9.000 0.000
64 Na 1 9.000 9.007 -0.007
65 Na 1 9.000 9.008 -0.008
66 Na 1 9.000 9.001 -0.001
67 Na 1 9.000 9.006 -0.006
68 Na 1 9.000 9.006 -0.006
69 Na 1 9.000 9.009 -0.009
70 Na 1 9.000 9.004 -0.004
71 Na 1 9.000 9.002 -0.002
72 Na 1 9.000 9.001 -0.001
73 Na 1 9.000 9.000 0.000
74 Na 1 9.000 9.006 -0.006
75 Na 1 9.000 9.000 0.000
76 Na 1 9.000 9.002 -0.002
77 Na 1 9.000 9.008 -0.008
78 Na 1 9.000 9.003 -0.003
79 Na 1 9.000 9.002 -0.002
80 Na 1 9.000 9.000 0.000
81 Na 1 9.000 9.009 -0.009
82 Na 1 9.000 9.005 -0.005
83 Na 1 9.000 9.010 -0.010
84 Na 1 9.000 9.000 -0.000
85 Na 1 9.000 9.005 -0.005
86 Na 1 9.000 9.006 -0.006
87 Na 1 9.000 9.004 -0.004
88 Na 1 9.000 9.007 -0.007
89 Na 1 9.000 9.007 -0.007
90 Na 1 9.000 9.001 -0.001
91 Na 1 9.000 9.002 -0.002
92 Na 1 9.000 9.002 -0.002
93 Na 1 9.000 9.004 -0.004
94 Na 1 9.000 9.005 -0.005
95 Na 1 9.000 9.002 -0.002
96 Na 1 9.000 9.010 -0.010
97 Na 1 9.000 8.998 0.002
98 Na 1 9.000 9.004 -0.004
99 Na 1 9.000 9.005 -0.005
100 Na 1 9.000 9.003 -0.003
101 Na 1 9.000 9.007 -0.007
102 Na 1 9.000 8.999 0.001
103 Na 1 9.000 9.004 -0.004
104 Na 1 9.000 9.007 -0.007
105 Na 1 9.000 9.001 -0.001
106 Na 1 9.000 9.009 -0.009
107 Na 1 9.000 9.002 -0.002
108 Na 1 9.000 9.001 -0.001
109 Na 1 9.000 9.008 -0.008
110 Na 1 9.000 9.004 -0.004
111 Na 1 9.000 8.998 0.002
112 Na 1 9.000 9.002 -0.002
113 Na 1 9.000 9.006 -0.006
114 Na 1 9.000 9.007 -0.007
115 Na 1 9.000 8.999 0.001
116 Na 1 9.000 9.004 -0.004
117 Na 1 9.000 8.998 0.002
118 Na 1 9.000 9.003 -0.003
119 Na 1 9.000 9.001 -0.001
120 Na 1 9.000 9.002 -0.002
121 Na 1 9.000 9.000 0.000
122 Na 1 9.000 9.002 -0.002
123 Na 1 9.000 9.001 -0.001
124 Na 1 9.000 9.002 -0.002
125 Na 1 9.000 9.003 -0.003
126 Na 1 9.000 9.004 -0.004
127 Na 1 9.000 8.997 0.003
128 Na 1 9.000 9.006 -0.006
Total Charge -0.468
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389657310 0.0610342690
Core density on regular grids: 1151.9948854706 -0.0051145294
Total charge density on r-space grids: 0.0559197396
Total charge density g-space grids: 0.0559197396
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.534304118077671
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na 0.00238639 -0.00578033 0.00508231
2 1 Na 0.00057569 -0.00373078 -0.00246582
3 1 Na -0.00323439 0.00031328 -0.00435685
4 1 Na 0.00098944 -0.00365970 -0.00355721
5 1 Na -0.00336722 0.00102184 0.00522647
6 1 Na -0.00168756 0.00088855 -0.00425509
7 1 Na -0.00224894 0.00052983 0.00472084
8 1 Na -0.00256836 -0.00080155 0.00092785
9 1 Na 0.00038602 0.00337577 0.00484884
10 1 Na 0.00569200 0.00090021 0.00069351
11 1 Na -0.00299614 -0.00021491 0.00151761
12 1 Na -0.00167173 0.00467673 -0.00259033
13 1 Na -0.00225743 0.00342119 0.00023006
14 1 Na 0.00284390 0.00267608 0.00309154
15 1 Na 0.00414988 -0.00455536 -0.00244951
16 1 Na -0.00712803 -0.00084730 -0.00631466
17 1 Na 0.00258968 0.00534195 0.00075773
18 1 Na -0.00401339 0.00265876 0.00320942
19 1 Na 0.00022766 -0.00242279 0.00363742
20 1 Na 0.00076705 0.00465641 0.00239335
21 1 Na -0.00005713 -0.00119919 0.00085765
22 1 Na -0.00088222 -0.00173101 -0.00426721
23 1 Na 0.00283724 -0.00224027 -0.00193681
24 1 Na 0.00252933 0.00263479 -0.00421967
25 1 Na -0.00208983 -0.00361438 0.00063620
26 1 Na 0.00219671 0.00164694 -0.00446158
27 1 Na 0.00179607 -0.00328683 0.00179531
28 1 Na 0.00354235 -0.00323040 -0.00265357
29 1 Na -0.00000823 0.00018830 -0.00111003
30 1 Na 0.00227071 -0.00282894 -0.00444224
31 1 Na 0.00402741 -0.00411781 0.00393811
32 1 Na 0.00206795 -0.00108945 0.00191746
33 1 Na 0.00084977 -0.00057003 -0.00128332
34 1 Na 0.00472446 -0.00407971 0.00236934
35 1 Na 0.00611499 -0.00281863 0.00100360
36 1 Na 0.00137669 -0.00160412 -0.00288340
37 1 Na 0.00147153 -0.00597826 -0.00244306
38 1 Na -0.00263516 -0.00308273 0.00127565
39 1 Na -0.00331409 -0.00539928 -0.00191665
40 1 Na -0.00316869 -0.00176748 -0.00468234
41 1 Na -0.00368375 -0.00459963 -0.00095956
42 1 Na -0.00242824 -0.00187630 -0.00022488
43 1 Na -0.00080415 -0.00242946 -0.00309909
44 1 Na -0.00523964 0.00016002 -0.00187252
45 1 Na -0.00023964 -0.00122187 -0.00027732
46 1 Na 0.00446068 -0.00242479 -0.00378406
47 1 Na -0.00101938 -0.00520947 -0.00274230
48 1 Na 0.00106088 0.00271292 -0.00251515
49 1 Na -0.00236182 0.00377012 -0.00265423
50 1 Na -0.00196765 -0.00253431 -0.00531499
51 1 Na -0.00068777 -0.00200033 -0.00166649
52 1 Na -0.00005236 -0.00278747 -0.00149720
53 1 Na 0.00084311 0.00001132 0.00298731
54 1 Na -0.00283243 -0.00293465 -0.00442652
55 1 Na -0.00171255 0.00336832 -0.00070889
56 1 Na 0.00332307 -0.00463673 0.00065690
57 1 Na -0.00261570 0.00028843 -0.00073862
58 1 Na -0.00361423 0.00703777 -0.00498871
59 1 Na 0.00607817 -0.00138566 0.00562374
60 1 Na -0.00652825 0.00745298 -0.00387945
61 1 Na -0.00138225 -0.00353037 0.00109024
62 1 Na 0.00204422 -0.00253652 -0.00329958
63 1 Na 0.00287520 -0.00411649 0.00591317
64 1 Na 0.00194519 0.00350516 -0.00301320
65 1 Na -0.00351683 0.00465417 0.00498298
66 1 Na -0.00320962 0.00338070 -0.00461967
67 1 Na 0.00207568 -0.00193856 -0.00160763
68 1 Na -0.00261779 -0.00338605 0.00061252
69 1 Na 0.00183640 -0.00508962 -0.00465309
70 1 Na 0.00315518 -0.00627267 0.00450324
71 1 Na -0.00279576 0.00432471 -0.00376351
72 1 Na -0.00095744 -0.00515839 -0.00230677
73 1 Na -0.00031184 -0.00064113 -0.00093049
74 1 Na 0.00036421 0.00328642 0.00339080
75 1 Na 0.00401848 -0.00023740 -0.00292044
76 1 Na 0.00245720 0.00300440 -0.00411151
77 1 Na -0.00418295 -0.00478536 -0.00298873
78 1 Na -0.00033170 -0.00320609 -0.00396855
79 1 Na 0.00353842 -0.00552173 0.00043982
80 1 Na -0.00398503 0.00229121 -0.00160171
81 1 Na -0.00142666 0.00471482 0.00462863
82 1 Na -0.00496040 0.00309391 -0.00331213
83 1 Na 0.00062316 0.00015328 -0.00234401
84 1 Na -0.00034367 -0.00112235 -0.00373610
85 1 Na -0.00248313 -0.00466723 -0.00113109
86 1 Na -0.00478971 0.00171396 0.00245994
87 1 Na -0.00124037 0.00170217 -0.00114407
88 1 Na -0.00432780 0.00207376 -0.00066319
89 1 Na -0.00020536 0.00032751 -0.00205400
90 1 Na 0.00454591 -0.00012784 -0.00517912
91 1 Na 0.00171974 -0.00267473 -0.00112242
92 1 Na 0.00200639 -0.00424363 -0.00293393
93 1 Na -0.00330347 -0.00259302 -0.00345574
94 1 Na -0.00594827 -0.00213682 -0.00319934
95 1 Na -0.00162998 -0.00489327 -0.00434951
96 1 Na 0.00474413 -0.00463940 0.00177432
97 1 Na -0.00297940 0.00115752 -0.00239718
98 1 Na 0.00438424 -0.00297490 -0.00606365
99 1 Na -0.00076449 -0.00077679 -0.00180008
100 1 Na -0.00185786 -0.00572704 -0.00378537
101 1 Na -0.00049283 0.00312102 -0.00269596
102 1 Na 0.00138544 0.00268766 -0.00430070
103 1 Na -0.00508722 -0.00156401 -0.00549510
104 1 Na 0.00408463 -0.00351821 -0.00174336
105 1 Na -0.00256670 0.00318706 -0.00206123
106 1 Na -0.00017666 0.00161574 0.00314453
107 1 Na 0.00353460 -0.00239670 -0.00537770
108 1 Na -0.00189344 0.00248258 0.00234705
109 1 Na 0.00090831 -0.00227207 -0.00256303
110 1 Na -0.00151792 -0.00252334 -0.00017654
111 1 Na 0.00164891 0.00264243 -0.00374916
112 1 Na 0.00475427 0.00700971 -0.00281619
113 1 Na 0.00287574 -0.00022524 0.00368772
114 1 Na 0.00380900 0.00222682 0.00383732
115 1 Na 0.00246720 0.00023200 -0.00030831
116 1 Na -0.00334032 -0.00104823 -0.00412123
117 1 Na -0.00189330 -0.00323615 0.00546612
118 1 Na -0.00119626 -0.00427195 -0.00437044
119 1 Na -0.00082503 -0.00076854 -0.00001887
120 1 Na 0.00546105 0.00376472 -0.00594679
121 1 Na 0.00353405 -0.00284827 -0.00074643
122 1 Na -0.00112267 -0.00416470 0.00265806
123 1 Na -0.00375329 0.00564219 0.00423179
124 1 Na 0.00270774 -0.00380167 0.00174935
125 1 Na 0.00377083 0.00510968 0.00059012
126 1 Na -0.00076625 -0.00319798 -0.00030461
127 1 Na 0.00630761 0.00554466 -0.00072868
128 1 Na 0.00176492 0.00314964 -0.00396539
SUM OF ATOMIC FORCES 0.00022712 -0.07599424 -0.12667890 0.14772515
Centre of mass motion (COM): x = 0.0000083048
y = 0.0000090674
z = 0.0000063230
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 58
TIME [fs] = 29.000000
CONSERVED QUANTITY [hartree] = -0.603731966501E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 303.15 276.66
ENERGY DRIFT PER ATOM [K] = 0.103576204859E+03 0.189246781386E+02
POTENTIAL ENERGY[hartree] = -0.603753430412E+04 -0.603756807111E+04
KINETIC ENERGY [hartree] = 0.208970870018E+00 0.204523091919E+00
TEMPERATURE [K] = 346.392 339.019
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4287
Total number of matrix elements: 347247
Average number of particle pairs: 67
Maximum number of particle pairs: 87
Average number of matrix element: 5426
Maximum number of matrix elements: 7047
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4095
Percentage non-zero blocks: 49.60
Average number of blocks per CPU: 64
Maximum number of blocks per CPU: 79
Average number of matrix elements per CPU: 5193
Maximum number of matrix elements per CPU: 6409
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390353802 0.0609646198
Core density on regular grids: 1151.9948856622 -0.0051143378
Total charge density on r-space grids: 0.0558502820
Total charge density g-space grids: 0.0558502820
1 Broy./Diag. 0.10E+00 4.7 0.01916084 -6037.5279435903 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390351953 0.0609648047
Core density on regular grids: 1151.9948856622 -0.0051143378
Total charge density on r-space grids: 0.0558504669
Total charge density g-space grids: 0.0558504669
2 Broy./Diag. 0.10E+00 6.8 0.00016827 -6037.5083780018 1.96E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390340308 0.0609659692
Core density on regular grids: 1151.9948856622 -0.0051143378
Total charge density on r-space grids: 0.0558516314
Total charge density g-space grids: 0.0558516314
3 Broy./Diag. 0.10E+00 7.7 0.00099127 -6037.5187010533 -1.03E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390337331 0.0609662669
Core density on regular grids: 1151.9948856622 -0.0051143378
Total charge density on r-space grids: 0.0558519291
Total charge density g-space grids: 0.0558519291
4 Broy./Diag. 0.10E+00 8.1 0.00021474 -6037.5254593728 -6.76E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390334132 0.0609665868
Core density on regular grids: 1151.9948856622 -0.0051143378
Total charge density on r-space grids: 0.0558522491
Total charge density g-space grids: 0.0558522491
5 Broy./Diag. 0.10E+00 8.7 0.00025334 -6037.5297597647 -4.30E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390334700 0.0609665300
Core density on regular grids: 1151.9948856622 -0.0051143378
Total charge density on r-space grids: 0.0558521922
Total charge density g-space grids: 0.0558521922
6 Broy./Diag. 0.10E+00 9.5 0.00010037 -6037.5312438366 -1.48E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390336627 0.0609663373
Core density on regular grids: 1151.9948856622 -0.0051143378
Total charge density on r-space grids: 0.0558519995
Total charge density g-space grids: 0.0558519995
7 Broy./Diag. 0.10E+00 10.4 0.00027841 -6037.5310368364 2.07E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390336608 0.0609663392
Core density on regular grids: 1151.9948856622 -0.0051143378
Total charge density on r-space grids: 0.0558520014
Total charge density g-space grids: 0.0558520014
8 Broy./Diag. 0.10E+00 11.5 0.00002334 -6037.5319513447 -9.15E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390336401 0.0609663599
Core density on regular grids: 1151.9948856622 -0.0051143378
Total charge density on r-space grids: 0.0558520221
Total charge density g-space grids: 0.0558520221
9 Broy./Diag. 0.10E+00 12.7 0.00008966 -6037.5323839753 -4.33E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390336371 0.0609663629
Core density on regular grids: 1151.9948856622 -0.0051143378
Total charge density on r-space grids: 0.0558520251
Total charge density g-space grids: 0.0558520251
10 Broy./Diag. 0.10E+00 14.1 0.00001006 -6037.5326661842 -2.82E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390336291 0.0609663709
Core density on regular grids: 1151.9948856622 -0.0051143378
Total charge density on r-space grids: 0.0558520331
Total charge density g-space grids: 0.0558520331
11 Broy./Diag. 0.10E+00 14.1 0.00002774 -6037.5326802929 -1.41E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390336290 0.0609663710
Core density on regular grids: 1151.9948856622 -0.0051143378
Total charge density on r-space grids: 0.0558520332
Total charge density g-space grids: 0.0558520332
12 Broy./Diag. 0.10E+00 14.2 0.00001328 -6037.5326204343 5.99E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390336293 0.0609663707
Core density on regular grids: 1151.9948856622 -0.0051143378
Total charge density on r-space grids: 0.0558520329
Total charge density g-space grids: 0.0558520329
13 Broy./Diag. 0.10E+00 14.2 0.00000831 -6037.5325515463 6.89E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390336314 0.0609663686
Core density on regular grids: 1151.9948856622 -0.0051143378
Total charge density on r-space grids: 0.0558520308
Total charge density g-space grids: 0.0558520308
14 Broy./Diag. 0.10E+00 14.2 0.00000547 -6037.5325042535 4.73E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390336335 0.0609663665
Core density on regular grids: 1151.9948856622 -0.0051143378
Total charge density on r-space grids: 0.0558520288
Total charge density g-space grids: 0.0558520288
15 Broy./Diag. 0.10E+00 14.2 0.00000600 -6037.5324646559 3.96E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390336329 0.0609663671
Core density on regular grids: 1151.9948856622 -0.0051143378
Total charge density on r-space grids: 0.0558520293
Total charge density g-space grids: 0.0558520293
16 Broy./Diag. 0.10E+00 14.2 0.00000121 -6037.5324417351 2.29E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390336312 0.0609663688
Core density on regular grids: 1151.9948856622 -0.0051143378
Total charge density on r-space grids: 0.0558520310
Total charge density g-space grids: 0.0558520310
17 Broy./Diag. 0.10E+00 14.2 0.00000327 -6037.5324484999 -6.76E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390336310 0.0609663690
Core density on regular grids: 1151.9948856622 -0.0051143378
Total charge density on r-space grids: 0.0558520312
Total charge density g-space grids: 0.0558520312
18 Broy./Diag. 0.10E+00 14.2 0.00000073 -6037.5324441296 4.37E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390336308 0.0609663692
Core density on regular grids: 1151.9948856622 -0.0051143378
Total charge density on r-space grids: 0.0558520314
Total charge density g-space grids: 0.0558520314
19 Broy./Diag. 0.10E+00 14.1 0.00000085 -6037.5324416671 2.46E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390336310 0.0609663690
Core density on regular grids: 1151.9948856622 -0.0051143378
Total charge density on r-space grids: 0.0558520312
Total charge density g-space grids: 0.0558520312
20 Broy./Diag. 0.10E+00 14.1 0.00000075 -6037.5324366963 4.97E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390336312 0.0609663688
Core density on regular grids: 1151.9948856622 -0.0051143378
Total charge density on r-space grids: 0.0558520310
Total charge density g-space grids: 0.0558520310
21 Broy./Diag. 0.10E+00 14.1 0.00000050 -6037.5324330842 3.61E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390336312 0.0609663688
Core density on regular grids: 1151.9948856622 -0.0051143378
Total charge density on r-space grids: 0.0558520310
Total charge density g-space grids: 0.0558520310
22 Broy./Diag. 0.10E+00 14.1 0.00000015 -6037.5324327807 3.04E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390336312 0.0609663688
Core density on regular grids: 1151.9948856622 -0.0051143378
Total charge density on r-space grids: 0.0558520311
Total charge density g-space grids: 0.0558520311
23 Broy./Diag. 0.10E+00 14.1 0.00000026 -6037.5324346582 -1.88E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390336311 0.0609663689
Core density on regular grids: 1151.9948856622 -0.0051143378
Total charge density on r-space grids: 0.0558520311
Total charge density g-space grids: 0.0558520311
24 Broy./Diag. 0.10E+00 14.1 0.00000003 -6037.5324355143 -8.56E-07
*** SCF run converged in 24 steps ***
Electronic density on regular grids: -1151.9390336311 0.0609663689
Core density on regular grids: 1151.9948856622 -0.0051143378
Total charge density on r-space grids: 0.0558520311
Total charge density g-space grids: 0.0558520311
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.94013943847040
Hartree energy: 3418.66787544225190
Exchange-correlation energy: -901.49226372145290
Electronic entropic energy: -0.01744178754455
Fermi energy: 0.04147125334189
Total energy: -6037.53243551425294
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 9.005225 -0.005225
2 Na 1 8.994274 0.005726
3 Na 1 9.003542 -0.003542
4 Na 1 8.984090 0.015910
5 Na 1 9.001762 -0.001762
6 Na 1 9.006865 -0.006865
7 Na 1 8.986294 0.013706
8 Na 1 8.985124 0.014876
9 Na 1 8.996466 0.003534
10 Na 1 8.983009 0.016991
11 Na 1 8.988253 0.011747
12 Na 1 9.009488 -0.009488
13 Na 1 9.002493 -0.002493
14 Na 1 9.004120 -0.004120
15 Na 1 8.985586 0.014414
16 Na 1 8.979994 0.020006
17 Na 1 9.005556 -0.005556
18 Na 1 8.987836 0.012164
19 Na 1 9.027337 -0.027337
20 Na 1 9.022729 -0.022729
21 Na 1 8.980277 0.019723
22 Na 1 9.010771 -0.010771
23 Na 1 8.986404 0.013596
24 Na 1 8.954081 0.045919
25 Na 1 9.008164 -0.008164
26 Na 1 8.981464 0.018536
27 Na 1 9.021907 -0.021907
28 Na 1 8.995211 0.004789
29 Na 1 9.001556 -0.001556
30 Na 1 8.994419 0.005581
31 Na 1 9.004833 -0.004833
32 Na 1 9.002353 -0.002353
33 Na 1 8.981357 0.018643
34 Na 1 9.001922 -0.001922
35 Na 1 9.013482 -0.013482
36 Na 1 9.003470 -0.003470
37 Na 1 9.026167 -0.026167
38 Na 1 8.996518 0.003482
39 Na 1 9.004835 -0.004835
40 Na 1 8.993010 0.006990
41 Na 1 9.025947 -0.025947
42 Na 1 8.986058 0.013942
43 Na 1 9.013876 -0.013876
44 Na 1 8.986744 0.013256
45 Na 1 8.990969 0.009031
46 Na 1 8.992723 0.007277
47 Na 1 9.004235 -0.004235
48 Na 1 8.998007 0.001993
49 Na 1 9.022049 -0.022049
50 Na 1 9.019075 -0.019075
51 Na 1 9.004545 -0.004545
52 Na 1 9.012182 -0.012182
53 Na 1 8.982315 0.017685
54 Na 1 9.019190 -0.019190
55 Na 1 9.004828 -0.004828
56 Na 1 9.017213 -0.017213
57 Na 1 9.000536 -0.000536
58 Na 1 8.986916 0.013084
59 Na 1 9.005786 -0.005786
60 Na 1 8.991297 0.008703
61 Na 1 8.974290 0.025710
62 Na 1 9.015403 -0.015403
63 Na 1 9.005962 -0.005962
64 Na 1 9.021521 -0.021521
65 Na 1 8.986316 0.013684
66 Na 1 8.987453 0.012547
67 Na 1 9.006407 -0.006407
68 Na 1 8.958092 0.041908
69 Na 1 9.005523 -0.005523
70 Na 1 8.985369 0.014631
71 Na 1 8.982164 0.017836
72 Na 1 9.020805 -0.020805
73 Na 1 9.010945 -0.010945
74 Na 1 9.003464 -0.003464
75 Na 1 9.017055 -0.017055
76 Na 1 8.981370 0.018630
77 Na 1 9.020882 -0.020882
78 Na 1 9.006575 -0.006575
79 Na 1 9.002175 -0.002175
80 Na 1 9.022692 -0.022692
81 Na 1 8.971510 0.028490
82 Na 1 9.010030 -0.010030
83 Na 1 9.003187 -0.003187
84 Na 1 9.010610 -0.010610
85 Na 1 8.999117 0.000883
86 Na 1 8.996526 0.003474
87 Na 1 8.994606 0.005394
88 Na 1 9.022877 -0.022877
89 Na 1 8.996035 0.003965
90 Na 1 8.987324 0.012676
91 Na 1 9.000023 -0.000023
92 Na 1 8.993892 0.006108
93 Na 1 8.982841 0.017159
94 Na 1 8.986106 0.013894
95 Na 1 8.977517 0.022483
96 Na 1 9.020298 -0.020298
97 Na 1 8.980704 0.019296
98 Na 1 9.029284 -0.029284
99 Na 1 9.010049 -0.010049
100 Na 1 9.011179 -0.011179
101 Na 1 9.029589 -0.029589
102 Na 1 8.970030 0.029970
103 Na 1 8.996862 0.003138
104 Na 1 9.011315 -0.011315
105 Na 1 8.990142 0.009858
106 Na 1 8.990815 0.009185
107 Na 1 9.002795 -0.002795
108 Na 1 9.003217 -0.003217
109 Na 1 9.009242 -0.009242
110 Na 1 9.013756 -0.013756
111 Na 1 9.009380 -0.009380
112 Na 1 9.017143 -0.017143
113 Na 1 8.978955 0.021045
114 Na 1 8.984223 0.015777
115 Na 1 8.987058 0.012942
116 Na 1 8.982313 0.017687
117 Na 1 9.014997 -0.014997
118 Na 1 8.994059 0.005941
119 Na 1 8.989216 0.010784
120 Na 1 9.018599 -0.018599
121 Na 1 8.994114 0.005886
122 Na 1 8.996920 0.003080
123 Na 1 9.015975 -0.015975
124 Na 1 9.006538 -0.006538
125 Na 1 9.015845 -0.015845
126 Na 1 9.000611 -0.000611
127 Na 1 8.984242 0.015758
128 Na 1 9.007135 -0.007135
# Total charge 1152.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.008 -0.008
2 Na 1 9.000 9.003 -0.003
3 Na 1 9.000 9.002 -0.002
4 Na 1 9.000 9.001 -0.001
5 Na 1 9.000 9.008 -0.008
6 Na 1 9.000 9.005 -0.005
7 Na 1 9.000 9.011 -0.011
8 Na 1 9.000 9.002 -0.002
9 Na 1 9.000 9.007 -0.007
10 Na 1 9.000 9.004 -0.004
11 Na 1 9.000 8.997 0.003
12 Na 1 9.000 9.000 -0.000
13 Na 1 9.000 9.003 -0.003
14 Na 1 9.000 9.009 -0.009
15 Na 1 9.000 9.001 -0.001
16 Na 1 9.000 9.003 -0.003
17 Na 1 9.000 9.010 -0.010
18 Na 1 9.000 9.001 -0.001
19 Na 1 9.000 9.005 -0.005
20 Na 1 9.000 9.004 -0.004
21 Na 1 9.000 9.001 -0.001
22 Na 1 9.000 9.009 -0.009
23 Na 1 9.000 9.012 -0.012
24 Na 1 9.000 8.999 0.001
25 Na 1 9.000 9.007 -0.007
26 Na 1 9.000 8.999 0.001
27 Na 1 9.000 9.006 -0.006
28 Na 1 9.000 9.007 -0.007
29 Na 1 9.000 9.005 -0.005
30 Na 1 9.000 9.006 -0.006
31 Na 1 9.000 9.006 -0.006
32 Na 1 9.000 9.004 -0.004
33 Na 1 9.000 9.006 -0.006
34 Na 1 9.000 9.008 -0.008
35 Na 1 9.000 9.009 -0.009
36 Na 1 9.000 9.002 -0.002
37 Na 1 9.000 9.007 -0.007
38 Na 1 9.000 9.004 -0.004
39 Na 1 9.000 8.999 0.001
40 Na 1 9.000 9.005 -0.005
41 Na 1 9.000 9.004 -0.004
42 Na 1 9.000 9.002 -0.002
43 Na 1 9.000 9.000 0.000
44 Na 1 9.000 9.002 -0.002
45 Na 1 9.000 9.005 -0.005
46 Na 1 9.000 9.004 -0.004
47 Na 1 9.000 9.002 -0.002
48 Na 1 9.000 9.000 0.000
49 Na 1 9.000 9.007 -0.007
50 Na 1 9.000 9.004 -0.004
51 Na 1 9.000 9.001 -0.001
52 Na 1 9.000 9.005 -0.005
53 Na 1 9.000 9.002 -0.002
54 Na 1 9.000 9.007 -0.007
55 Na 1 9.000 9.004 -0.004
56 Na 1 9.000 8.999 0.001
57 Na 1 9.000 8.994 0.006
58 Na 1 9.000 9.007 -0.007
59 Na 1 9.000 9.001 -0.001
60 Na 1 9.000 9.001 -0.001
61 Na 1 9.000 9.003 -0.003
62 Na 1 9.000 8.998 0.002
63 Na 1 9.000 9.000 -0.000
64 Na 1 9.000 9.007 -0.007
65 Na 1 9.000 9.008 -0.008
66 Na 1 9.000 9.001 -0.001
67 Na 1 9.000 9.006 -0.006
68 Na 1 9.000 9.006 -0.006
69 Na 1 9.000 9.009 -0.009
70 Na 1 9.000 9.004 -0.004
71 Na 1 9.000 9.002 -0.002
72 Na 1 9.000 9.002 -0.002
73 Na 1 9.000 9.000 0.000
74 Na 1 9.000 9.006 -0.006
75 Na 1 9.000 9.000 0.000
76 Na 1 9.000 9.002 -0.002
77 Na 1 9.000 9.008 -0.008
78 Na 1 9.000 9.003 -0.003
79 Na 1 9.000 9.002 -0.002
80 Na 1 9.000 9.000 0.000
81 Na 1 9.000 9.009 -0.009
82 Na 1 9.000 9.005 -0.005
83 Na 1 9.000 9.010 -0.010
84 Na 1 9.000 9.000 -0.000
85 Na 1 9.000 9.005 -0.005
86 Na 1 9.000 9.006 -0.006
87 Na 1 9.000 9.004 -0.004
88 Na 1 9.000 9.007 -0.007
89 Na 1 9.000 9.008 -0.008
90 Na 1 9.000 9.001 -0.001
91 Na 1 9.000 9.002 -0.002
92 Na 1 9.000 9.002 -0.002
93 Na 1 9.000 9.004 -0.004
94 Na 1 9.000 9.005 -0.005
95 Na 1 9.000 9.002 -0.002
96 Na 1 9.000 9.010 -0.010
97 Na 1 9.000 8.998 0.002
98 Na 1 9.000 9.004 -0.004
99 Na 1 9.000 9.006 -0.006
100 Na 1 9.000 9.003 -0.003
101 Na 1 9.000 9.007 -0.007
102 Na 1 9.000 8.999 0.001
103 Na 1 9.000 9.004 -0.004
104 Na 1 9.000 9.007 -0.007
105 Na 1 9.000 9.000 -0.000
106 Na 1 9.000 9.009 -0.009
107 Na 1 9.000 9.002 -0.002
108 Na 1 9.000 9.001 -0.001
109 Na 1 9.000 9.008 -0.008
110 Na 1 9.000 9.004 -0.004
111 Na 1 9.000 8.999 0.001
112 Na 1 9.000 9.002 -0.002
113 Na 1 9.000 9.006 -0.006
114 Na 1 9.000 9.007 -0.007
115 Na 1 9.000 8.998 0.002
116 Na 1 9.000 9.004 -0.004
117 Na 1 9.000 8.998 0.002
118 Na 1 9.000 9.003 -0.003
119 Na 1 9.000 9.001 -0.001
120 Na 1 9.000 9.002 -0.002
121 Na 1 9.000 9.000 0.000
122 Na 1 9.000 9.001 -0.001
123 Na 1 9.000 9.001 -0.001
124 Na 1 9.000 9.002 -0.002
125 Na 1 9.000 9.003 -0.003
126 Na 1 9.000 9.004 -0.004
127 Na 1 9.000 8.997 0.003
128 Na 1 9.000 9.006 -0.006
Total Charge -0.468
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390336311 0.0609663689
Core density on regular grids: 1151.9948856622 -0.0051143378
Total charge density on r-space grids: 0.0558520311
Total charge density g-space grids: 0.0558520311
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.532435746423289
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na 0.00183413 -0.00535729 0.00511614
2 1 Na 0.00027699 -0.00351818 -0.00217186
3 1 Na -0.00302535 0.00061240 -0.00392759
4 1 Na 0.00015477 -0.00299364 -0.00381060
5 1 Na 0.00612670 0.00131625 0.00496157
6 1 Na -0.00197387 0.00122132 -0.00478727
7 1 Na -0.00237560 -0.00022302 0.00438319
8 1 Na -0.00201662 -0.00032657 0.00119416
9 1 Na 0.00088382 0.00295755 0.00514504
10 1 Na 0.00579999 0.00014816 0.00099249
11 1 Na -0.00284480 -0.00085647 0.00178864
12 1 Na -0.00200714 0.00486073 -0.00308544
13 1 Na -0.00242543 0.00321779 0.00066424
14 1 Na 0.00216030 0.00282373 0.00266058
15 1 Na 0.00402902 -0.00568778 -0.00274530
16 1 Na 0.00241690 -0.00110102 -0.00622688
17 1 Na 0.00259954 -0.00407507 0.00030744
18 1 Na -0.00372921 0.00243181 0.00303913
19 1 Na -0.00004771 -0.00258715 0.00381558
20 1 Na 0.00012284 0.00428081 0.00223166
21 1 Na -0.00030013 -0.00132469 0.00012955
22 1 Na -0.00035643 -0.00186156 -0.00414013
23 1 Na 0.00222529 -0.00224464 -0.00165731
24 1 Na 0.00383671 0.00287114 -0.00471625
25 1 Na -0.00170672 -0.00388331 0.00094785
26 1 Na 0.00167276 0.00125506 -0.00488172
27 1 Na 0.00145829 -0.00259001 0.00142887
28 1 Na 0.00345936 -0.00335636 -0.00275504
29 1 Na 0.00062887 -0.00003733 -0.00136910
30 1 Na 0.00282805 -0.00297928 -0.00429651
31 1 Na 0.00414861 -0.00469523 0.00361617
32 1 Na 0.00127284 -0.00135737 0.00152960
33 1 Na 0.00013185 -0.00099767 -0.00173587
34 1 Na 0.00449189 -0.00363944 0.00166012
35 1 Na 0.00533500 -0.00306218 0.00130304
36 1 Na 0.00187160 -0.00122925 -0.00300752
37 1 Na 0.00217363 -0.00637275 -0.00231915
38 1 Na -0.00254218 -0.00377133 0.00106513
39 1 Na -0.00345995 -0.00481793 -0.00164356
40 1 Na -0.00265776 -0.00199195 -0.00483048
41 1 Na -0.00381300 -0.00475514 -0.00041431
42 1 Na -0.00219215 -0.00150032 0.00006181
43 1 Na -0.00051149 -0.00215654 -0.00289757
44 1 Na -0.00544057 0.00049298 -0.00211702
45 1 Na 0.00036456 -0.00060777 -0.00045603
46 1 Na 0.00458185 -0.00222446 -0.00340419
47 1 Na -0.00131308 -0.00528231 -0.00199189
48 1 Na 0.00086125 0.00204083 -0.00260564
49 1 Na -0.00182485 0.00389208 -0.00236041
50 1 Na -0.00230367 -0.00234604 -0.00542042
51 1 Na -0.00097271 -0.00213147 -0.00184231
52 1 Na -0.00056259 -0.00235277 -0.00194451
53 1 Na 0.00057951 -0.00072136 0.00255266
54 1 Na -0.00299311 -0.00309489 -0.00456116
55 1 Na -0.00121422 0.00341906 -0.00022709
56 1 Na 0.00398904 -0.00391368 0.00095086
57 1 Na -0.00306886 0.00007043 -0.00055759
58 1 Na -0.00427878 -0.00312473 -0.00549550
59 1 Na 0.00577585 -0.00152887 0.00497127
60 1 Na -0.00667217 0.00764451 -0.00365167
61 1 Na -0.00123204 -0.00422725 0.00017399
62 1 Na 0.00185139 -0.00211045 -0.00339085
63 1 Na 0.00311246 -0.00422944 0.00609355
64 1 Na 0.00154331 0.00378831 -0.00330249
65 1 Na -0.00306570 0.00426082 0.00564539
66 1 Na -0.00339247 0.00387117 -0.00523365
67 1 Na 0.00242200 -0.00231979 -0.00212393
68 1 Na -0.00304043 -0.00259439 -0.00004869
69 1 Na 0.00156909 0.00479650 -0.00483638
70 1 Na 0.00295078 -0.00651139 0.00550238
71 1 Na -0.00226466 0.00411747 -0.00462673
72 1 Na -0.00109494 -0.00466529 -0.00200267
73 1 Na -0.00060409 -0.00003081 -0.00124299
74 1 Na 0.00068160 0.00279861 0.00367076
75 1 Na 0.00437209 0.00006769 -0.00268541
76 1 Na 0.00275317 0.00377421 -0.00399078
77 1 Na -0.00394445 -0.00378744 -0.00404247
78 1 Na -0.00001357 -0.00331151 -0.00343671
79 1 Na 0.00331335 -0.00529728 0.00101405
80 1 Na -0.00407358 0.00145910 -0.00139326
81 1 Na -0.00116633 0.00413285 0.00362107
82 1 Na -0.00410334 0.00283265 -0.00283542
83 1 Na 0.00076857 0.00078444 -0.00251388
84 1 Na 0.00004615 -0.00161803 -0.00408866
85 1 Na -0.00207429 -0.00437288 -0.00086364
86 1 Na -0.00450409 0.00141127 0.00203162
87 1 Na -0.00138311 0.00113370 -0.00129241
88 1 Na -0.00459987 0.00234724 -0.00095333
89 1 Na -0.00078824 -0.00006263 -0.00167076
90 1 Na 0.00471408 -0.00043925 -0.00496395
91 1 Na 0.00198739 -0.00278848 -0.00072844
92 1 Na 0.00183712 -0.00440156 -0.00308519
93 1 Na -0.00309435 -0.00261436 -0.00248006
94 1 Na -0.00568752 -0.00245657 -0.00283252
95 1 Na -0.00122131 -0.00512499 -0.00496937
96 1 Na 0.00468650 -0.00519844 0.00236925
97 1 Na -0.00327476 0.00086973 -0.00185527
98 1 Na 0.00412933 -0.00327708 -0.00562255
99 1 Na -0.00094752 -0.00106673 -0.00195034
100 1 Na -0.00205605 -0.00529241 -0.00386996
101 1 Na -0.00005554 0.00341564 -0.00251485
102 1 Na 0.00091361 0.00299633 -0.00416377
103 1 Na -0.00505261 -0.00108519 -0.00533992
104 1 Na 0.00382923 -0.00328445 -0.00190173
105 1 Na -0.00351821 0.00286373 -0.00224094
106 1 Na 0.00055269 0.00126064 0.00257476
107 1 Na 0.00319633 -0.00177814 -0.00582694
108 1 Na -0.00123487 0.00210699 0.00248434
109 1 Na 0.00070200 -0.00286368 -0.00332282
110 1 Na -0.00196773 -0.00235903 -0.00059752
111 1 Na 0.00118366 0.00312362 -0.00358637
112 1 Na 0.00403651 0.00626677 -0.00304687
113 1 Na 0.00383845 -0.00000231 0.00377994
114 1 Na 0.00368007 0.00252605 0.00340029
115 1 Na 0.00293994 -0.00029490 0.00066576
116 1 Na -0.00362676 -0.00127714 -0.00355107
117 1 Na -0.00204060 -0.00286340 0.00561944
118 1 Na -0.00153227 -0.00475242 -0.00461980
119 1 Na -0.00100385 -0.00062471 0.00102500
120 1 Na 0.00458266 0.00412304 -0.00610137
121 1 Na 0.00337569 -0.00268293 -0.00102574
122 1 Na -0.00127941 -0.00374689 0.00244514
123 1 Na -0.00391707 -0.00448984 0.00440334
124 1 Na 0.00256180 -0.00442230 0.00204907
125 1 Na 0.00405597 0.00494400 0.00089871
126 1 Na -0.00120701 -0.00302736 -0.00076038
127 1 Na -0.00351096 0.00606685 -0.00028160
128 1 Na 0.00155503 0.00332347 -0.00407133
SUM OF ATOMIC FORCES 0.00563006 -0.09901244 -0.12995605 0.16347396
Centre of mass motion (COM): x = 0.0000082299
y = 0.0000086411
z = 0.0000057700
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 59
TIME [fs] = 29.500000
CONSERVED QUANTITY [hartree] = -0.603731785280E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 303.06 277.11
ENERGY DRIFT PER ATOM [K] = 0.108046900866E+03 0.204352242865E+02
POTENTIAL ENERGY[hartree] = -0.603753243575E+04 -0.603756746712E+04
KINETIC ENERGY [hartree] = 0.204607023436E+00 0.204524514487E+00
TEMPERATURE [K] = 339.159 339.022
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4291
Total number of matrix elements: 347571
Average number of particle pairs: 68
Maximum number of particle pairs: 87
Average number of matrix element: 5431
Maximum number of matrix elements: 7047
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4099
Percentage non-zero blocks: 49.65
Average number of blocks per CPU: 65
Maximum number of blocks per CPU: 79
Average number of matrix elements per CPU: 5198
Maximum number of matrix elements per CPU: 6409
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390121797 0.0609878203
Core density on regular grids: 1151.9948813997 -0.0051186003
Total charge density on r-space grids: 0.0558692200
Total charge density g-space grids: 0.0558692200
1 Broy./Diag. 0.10E+00 4.7 0.02254369 -6037.5230622159 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390119697 0.0609880303
Core density on regular grids: 1151.9948813997 -0.0051186003
Total charge density on r-space grids: 0.0558694300
Total charge density g-space grids: 0.0558694300
2 Broy./Diag. 0.10E+00 6.8 0.00021238 -6037.5488823050 -2.58E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390106004 0.0609893996
Core density on regular grids: 1151.9948813997 -0.0051186003
Total charge density on r-space grids: 0.0558707993
Total charge density g-space grids: 0.0558707993
3 Broy./Diag. 0.10E+00 7.7 0.00128312 -6037.5367254330 1.22E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390102288 0.0609897712
Core density on regular grids: 1151.9948813997 -0.0051186003
Total charge density on r-space grids: 0.0558711709
Total charge density g-space grids: 0.0558711709
4 Broy./Diag. 0.10E+00 8.1 0.00027815 -6037.5298506612 6.87E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390098490 0.0609901510
Core density on regular grids: 1151.9948813997 -0.0051186003
Total charge density on r-space grids: 0.0558715507
Total charge density g-space grids: 0.0558715507
5 Broy./Diag. 0.10E+00 8.7 0.00029416 -6037.5262921751 3.56E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390098811 0.0609901189
Core density on regular grids: 1151.9948813997 -0.0051186003
Total charge density on r-space grids: 0.0558715186
Total charge density g-space grids: 0.0558715186
6 Broy./Diag. 0.10E+00 9.5 0.00016417 -6037.5262300443 6.21E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390099743 0.0609900257
Core density on regular grids: 1151.9948813997 -0.0051186003
Total charge density on r-space grids: 0.0558714254
Total charge density g-space grids: 0.0558714254
7 Broy./Diag. 0.10E+00 10.4 0.00029806 -6037.5283046585 -2.07E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390100020 0.0609899980
Core density on regular grids: 1151.9948813997 -0.0051186003
Total charge density on r-space grids: 0.0558713977
Total charge density g-space grids: 0.0558713977
8 Broy./Diag. 0.10E+00 11.5 0.00005532 -6037.5291430398 -8.38E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390100780 0.0609899220
Core density on regular grids: 1151.9948813997 -0.0051186003
Total charge density on r-space grids: 0.0558713217
Total charge density g-space grids: 0.0558713217
9 Broy./Diag. 0.10E+00 12.7 0.00016071 -6037.5293346004 -1.92E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390100737 0.0609899263
Core density on regular grids: 1151.9948813997 -0.0051186003
Total charge density on r-space grids: 0.0558713260
Total charge density g-space grids: 0.0558713260
10 Broy./Diag. 0.10E+00 14.1 0.00000981 -6037.5295702839 -2.36E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390100496 0.0609899504
Core density on regular grids: 1151.9948813997 -0.0051186003
Total charge density on r-space grids: 0.0558713501
Total charge density g-space grids: 0.0558713501
11 Broy./Diag. 0.10E+00 14.1 0.00003843 -6037.5294043653 1.66E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390100442 0.0609899558
Core density on regular grids: 1151.9948813997 -0.0051186003
Total charge density on r-space grids: 0.0558713555
Total charge density g-space grids: 0.0558713555
12 Broy./Diag. 0.10E+00 14.1 0.00001160 -6037.5293856718 1.87E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390100401 0.0609899599
Core density on regular grids: 1151.9948813997 -0.0051186003
Total charge density on r-space grids: 0.0558713596
Total charge density g-space grids: 0.0558713596
13 Broy./Diag. 0.10E+00 14.2 0.00001153 -6037.5293878031 -2.13E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390100437 0.0609899563
Core density on regular grids: 1151.9948813997 -0.0051186003
Total charge density on r-space grids: 0.0558713560
Total charge density g-space grids: 0.0558713560
14 Broy./Diag. 0.10E+00 14.2 0.00000907 -6037.5294338621 -4.61E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390100464 0.0609899536
Core density on regular grids: 1151.9948813997 -0.0051186003
Total charge density on r-space grids: 0.0558713533
Total charge density g-space grids: 0.0558713533
15 Broy./Diag. 0.10E+00 14.2 0.00000632 -6037.5294634833 -2.96E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390100465 0.0609899535
Core density on regular grids: 1151.9948813997 -0.0051186003
Total charge density on r-space grids: 0.0558713532
Total charge density g-space grids: 0.0558713532
16 Broy./Diag. 0.10E+00 14.2 0.00000166 -6037.5294497345 1.37E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390100464 0.0609899536
Core density on regular grids: 1151.9948813997 -0.0051186003
Total charge density on r-space grids: 0.0558713533
Total charge density g-space grids: 0.0558713533
17 Broy./Diag. 0.10E+00 14.2 0.00000331 -6037.5294160665 3.37E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390100462 0.0609899538
Core density on regular grids: 1151.9948813997 -0.0051186003
Total charge density on r-space grids: 0.0558713535
Total charge density g-space grids: 0.0558713535
18 Broy./Diag. 0.10E+00 14.2 0.00000046 -6037.5294025122 1.36E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390100457 0.0609899543
Core density on regular grids: 1151.9948813997 -0.0051186003
Total charge density on r-space grids: 0.0558713540
Total charge density g-space grids: 0.0558713540
19 Broy./Diag. 0.10E+00 14.2 0.00000115 -6037.5294013527 1.16E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390100455 0.0609899545
Core density on regular grids: 1151.9948813997 -0.0051186003
Total charge density on r-space grids: 0.0558713543
Total charge density g-space grids: 0.0558713543
20 Broy./Diag. 0.10E+00 14.1 0.00000067 -6037.5294024494 -1.10E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390100454 0.0609899546
Core density on regular grids: 1151.9948813997 -0.0051186003
Total charge density on r-space grids: 0.0558713543
Total charge density g-space grids: 0.0558713543
21 Broy./Diag. 0.10E+00 14.1 0.00000044 -6037.5294039576 -1.51E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390100456 0.0609899544
Core density on regular grids: 1151.9948813997 -0.0051186003
Total charge density on r-space grids: 0.0558713541
Total charge density g-space grids: 0.0558713541
22 Broy./Diag. 0.10E+00 14.1 0.00000025 -6037.5294038955 6.21E-08
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390100458 0.0609899542
Core density on regular grids: 1151.9948813997 -0.0051186003
Total charge density on r-space grids: 0.0558713539
Total charge density g-space grids: 0.0558713539
23 Broy./Diag. 0.10E+00 14.1 0.00000026 -6037.5294039767 -8.12E-08
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390100458 0.0609899542
Core density on regular grids: 1151.9948813997 -0.0051186003
Total charge density on r-space grids: 0.0558713539
Total charge density g-space grids: 0.0558713539
24 Broy./Diag. 0.10E+00 14.1 0.00000004 -6037.5294040151 -3.85E-08
*** SCF run converged in 24 steps ***
Electronic density on regular grids: -1151.9390100458 0.0609899542
Core density on regular grids: 1151.9948813997 -0.0051186003
Total charge density on r-space grids: 0.0558713539
Total charge density g-space grids: 0.0558713539
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.94985230142538
Hartree energy: 3418.66310041889938
Exchange-correlation energy: -901.49426655142747
Electronic entropic energy: -0.01734529758018
Fermi energy: 0.04143609940271
Total energy: -6037.52940401514297
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 9.012417 -0.012417
2 Na 1 8.994044 0.005956
3 Na 1 9.004596 -0.004596
4 Na 1 8.983523 0.016477
5 Na 1 9.003064 -0.003064
6 Na 1 9.002236 -0.002236
7 Na 1 8.995957 0.004043
8 Na 1 8.976098 0.023902
9 Na 1 9.002679 -0.002679
10 Na 1 8.991465 0.008535
11 Na 1 8.991477 0.008523
12 Na 1 9.010174 -0.010174
13 Na 1 9.002771 -0.002771
14 Na 1 9.004594 -0.004594
15 Na 1 8.986221 0.013779
16 Na 1 8.976828 0.023172
17 Na 1 9.002064 -0.002064
18 Na 1 8.991983 0.008017
19 Na 1 9.013275 -0.013275
20 Na 1 9.022608 -0.022608
21 Na 1 8.980424 0.019576
22 Na 1 9.010093 -0.010093
23 Na 1 8.986352 0.013648
24 Na 1 8.957056 0.042944
25 Na 1 9.009120 -0.009120
26 Na 1 8.982256 0.017744
27 Na 1 9.024132 -0.024132
28 Na 1 8.996293 0.003707
29 Na 1 9.001728 -0.001728
30 Na 1 8.990254 0.009746
31 Na 1 9.009990 -0.009990
32 Na 1 8.993220 0.006780
33 Na 1 8.984337 0.015663
34 Na 1 9.004608 -0.004608
35 Na 1 9.004905 -0.004905
36 Na 1 9.004299 -0.004299
37 Na 1 9.029020 -0.029020
38 Na 1 8.995837 0.004163
39 Na 1 9.007005 -0.007005
40 Na 1 8.993432 0.006568
41 Na 1 9.029123 -0.029123
42 Na 1 8.987343 0.012657
43 Na 1 9.013903 -0.013903
44 Na 1 8.986266 0.013734
45 Na 1 8.990522 0.009478
46 Na 1 8.994754 0.005246
47 Na 1 9.010341 -0.010341
48 Na 1 9.000134 -0.000134
49 Na 1 9.010605 -0.010605
50 Na 1 9.020247 -0.020247
51 Na 1 9.002207 -0.002207
52 Na 1 9.013256 -0.013256
53 Na 1 8.982845 0.017155
54 Na 1 9.018556 -0.018556
55 Na 1 9.004424 -0.004424
56 Na 1 9.019371 -0.019371
57 Na 1 9.003656 -0.003656
58 Na 1 8.991862 0.008138
59 Na 1 9.002141 -0.002141
60 Na 1 8.995410 0.004590
61 Na 1 8.974147 0.025853
62 Na 1 9.016233 -0.016233
63 Na 1 9.006320 -0.006320
64 Na 1 9.021244 -0.021244
65 Na 1 8.984688 0.015312
66 Na 1 8.992619 0.007381
67 Na 1 8.993367 0.006633
68 Na 1 8.963842 0.036158
69 Na 1 9.002929 -0.002929
70 Na 1 8.986915 0.013085
71 Na 1 8.979845 0.020155
72 Na 1 9.029866 -0.029866
73 Na 1 9.000787 -0.000787
74 Na 1 9.003388 -0.003388
75 Na 1 9.020655 -0.020655
76 Na 1 8.981298 0.018702
77 Na 1 9.016964 -0.016964
78 Na 1 9.007675 -0.007675
79 Na 1 9.003648 -0.003648
80 Na 1 9.023560 -0.023560
81 Na 1 8.971110 0.028890
82 Na 1 9.011366 -0.011366
83 Na 1 9.003059 -0.003059
84 Na 1 9.012061 -0.012061
85 Na 1 8.998507 0.001493
86 Na 1 8.996023 0.003977
87 Na 1 8.994536 0.005464
88 Na 1 9.023198 -0.023198
89 Na 1 8.997976 0.002024
90 Na 1 8.989819 0.010181
91 Na 1 8.989571 0.010429
92 Na 1 8.999936 0.000064
93 Na 1 8.984863 0.015137
94 Na 1 8.986674 0.013326
95 Na 1 8.977323 0.022677
96 Na 1 9.021446 -0.021446
97 Na 1 8.971685 0.028315
98 Na 1 9.013703 -0.013703
99 Na 1 9.010794 -0.010794
100 Na 1 9.011481 -0.011481
101 Na 1 9.018790 -0.018790
102 Na 1 8.973131 0.026869
103 Na 1 8.999338 0.000662
104 Na 1 9.013190 -0.013190
105 Na 1 8.989320 0.010680
106 Na 1 8.993252 0.006748
107 Na 1 9.005171 -0.005171
108 Na 1 8.999655 0.000345
109 Na 1 9.011149 -0.011149
110 Na 1 9.012839 -0.012839
111 Na 1 9.008656 -0.008656
112 Na 1 9.016851 -0.016851
113 Na 1 8.979247 0.020753
114 Na 1 8.988697 0.011303
115 Na 1 8.990931 0.009069
116 Na 1 8.984802 0.015198
117 Na 1 9.015416 -0.015416
118 Na 1 8.996580 0.003420
119 Na 1 8.989082 0.010918
120 Na 1 9.019323 -0.019323
121 Na 1 8.988544 0.011456
122 Na 1 9.000130 -0.000130
123 Na 1 9.016485 -0.016485
124 Na 1 9.007328 -0.007328
125 Na 1 9.018938 -0.018938
126 Na 1 8.991113 0.008887
127 Na 1 8.984775 0.015225
128 Na 1 9.002739 -0.002739
# Total charge 1152.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.008 -0.008
2 Na 1 9.000 9.003 -0.003
3 Na 1 9.000 9.002 -0.002
4 Na 1 9.000 9.000 -0.000
5 Na 1 9.000 9.009 -0.009
6 Na 1 9.000 9.004 -0.004
7 Na 1 9.000 9.011 -0.011
8 Na 1 9.000 9.002 -0.002
9 Na 1 9.000 9.007 -0.007
10 Na 1 9.000 9.004 -0.004
11 Na 1 9.000 8.997 0.003
12 Na 1 9.000 9.000 -0.000
13 Na 1 9.000 9.003 -0.003
14 Na 1 9.000 9.010 -0.010
15 Na 1 9.000 9.001 -0.001
16 Na 1 9.000 9.002 -0.002
17 Na 1 9.000 9.010 -0.010
18 Na 1 9.000 9.001 -0.001
19 Na 1 9.000 9.005 -0.005
20 Na 1 9.000 9.004 -0.004
21 Na 1 9.000 9.001 -0.001
22 Na 1 9.000 9.009 -0.009
23 Na 1 9.000 9.012 -0.012
24 Na 1 9.000 8.999 0.001
25 Na 1 9.000 9.007 -0.007
26 Na 1 9.000 8.999 0.001
27 Na 1 9.000 9.005 -0.005
28 Na 1 9.000 9.007 -0.007
29 Na 1 9.000 9.005 -0.005
30 Na 1 9.000 9.006 -0.006
31 Na 1 9.000 9.007 -0.007
32 Na 1 9.000 9.004 -0.004
33 Na 1 9.000 9.006 -0.006
34 Na 1 9.000 9.008 -0.008
35 Na 1 9.000 9.009 -0.009
36 Na 1 9.000 9.002 -0.002
37 Na 1 9.000 9.007 -0.007
38 Na 1 9.000 9.004 -0.004
39 Na 1 9.000 8.999 0.001
40 Na 1 9.000 9.005 -0.005
41 Na 1 9.000 9.004 -0.004
42 Na 1 9.000 9.002 -0.002
43 Na 1 9.000 9.000 -0.000
44 Na 1 9.000 9.002 -0.002
45 Na 1 9.000 9.006 -0.006
46 Na 1 9.000 9.003 -0.003
47 Na 1 9.000 9.002 -0.002
48 Na 1 9.000 9.000 0.000
49 Na 1 9.000 9.007 -0.007
50 Na 1 9.000 9.004 -0.004
51 Na 1 9.000 9.001 -0.001
52 Na 1 9.000 9.005 -0.005
53 Na 1 9.000 9.003 -0.003
54 Na 1 9.000 9.007 -0.007
55 Na 1 9.000 9.004 -0.004
56 Na 1 9.000 8.999 0.001
57 Na 1 9.000 8.993 0.007
58 Na 1 9.000 9.007 -0.007
59 Na 1 9.000 9.001 -0.001
60 Na 1 9.000 9.001 -0.001
61 Na 1 9.000 9.003 -0.003
62 Na 1 9.000 8.997 0.003
63 Na 1 9.000 9.000 -0.000
64 Na 1 9.000 9.007 -0.007
65 Na 1 9.000 9.009 -0.009
66 Na 1 9.000 9.002 -0.002
67 Na 1 9.000 9.006 -0.006
68 Na 1 9.000 9.007 -0.007
69 Na 1 9.000 9.009 -0.009
70 Na 1 9.000 9.004 -0.004
71 Na 1 9.000 9.001 -0.001
72 Na 1 9.000 9.002 -0.002
73 Na 1 9.000 8.999 0.001
74 Na 1 9.000 9.006 -0.006
75 Na 1 9.000 8.999 0.001
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.008 -0.008
78 Na 1 9.000 9.003 -0.003
79 Na 1 9.000 9.002 -0.002
80 Na 1 9.000 9.000 0.000
81 Na 1 9.000 9.010 -0.010
82 Na 1 9.000 9.005 -0.005
83 Na 1 9.000 9.010 -0.010
84 Na 1 9.000 9.000 -0.000
85 Na 1 9.000 9.005 -0.005
86 Na 1 9.000 9.006 -0.006
87 Na 1 9.000 9.004 -0.004
88 Na 1 9.000 9.007 -0.007
89 Na 1 9.000 9.008 -0.008
90 Na 1 9.000 9.001 -0.001
91 Na 1 9.000 9.002 -0.002
92 Na 1 9.000 9.002 -0.002
93 Na 1 9.000 9.004 -0.004
94 Na 1 9.000 9.005 -0.005
95 Na 1 9.000 9.003 -0.003
96 Na 1 9.000 9.010 -0.010
97 Na 1 9.000 8.996 0.004
98 Na 1 9.000 9.003 -0.003
99 Na 1 9.000 9.006 -0.006
100 Na 1 9.000 9.003 -0.003
101 Na 1 9.000 9.007 -0.007
102 Na 1 9.000 8.998 0.002
103 Na 1 9.000 9.004 -0.004
104 Na 1 9.000 9.007 -0.007
105 Na 1 9.000 9.001 -0.001
106 Na 1 9.000 9.009 -0.009
107 Na 1 9.000 9.002 -0.002
108 Na 1 9.000 9.001 -0.001
109 Na 1 9.000 9.008 -0.008
110 Na 1 9.000 9.004 -0.004
111 Na 1 9.000 8.999 0.001
112 Na 1 9.000 9.001 -0.001
113 Na 1 9.000 9.006 -0.006
114 Na 1 9.000 9.007 -0.007
115 Na 1 9.000 8.998 0.002
116 Na 1 9.000 9.005 -0.005
117 Na 1 9.000 8.998 0.002
118 Na 1 9.000 9.003 -0.003
119 Na 1 9.000 9.001 -0.001
120 Na 1 9.000 9.002 -0.002
121 Na 1 9.000 8.999 0.001
122 Na 1 9.000 9.001 -0.001
123 Na 1 9.000 9.001 -0.001
124 Na 1 9.000 9.002 -0.002
125 Na 1 9.000 9.003 -0.003
126 Na 1 9.000 9.004 -0.004
127 Na 1 9.000 8.997 0.003
128 Na 1 9.000 9.006 -0.006
Total Charge -0.468
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9390100457 0.0609899543
Core density on regular grids: 1151.9948813997 -0.0051186003
Total charge density on r-space grids: 0.0558713540
Total charge density g-space grids: 0.0558713540
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.529404088878437
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na 0.00227553 -0.00497877 0.00522516
2 1 Na 0.00003693 -0.00335754 -0.00184857
3 1 Na -0.00281351 0.00092612 -0.00355859
4 1 Na -0.00061938 -0.00238699 -0.00410228
5 1 Na 0.00531604 0.00157306 0.00468304
6 1 Na -0.00182885 0.00171849 0.00394088
7 1 Na -0.00259425 -0.00009307 0.00411269
8 1 Na -0.00110886 0.00010101 0.00113861
9 1 Na 0.00136588 0.00245768 0.00544350
10 1 Na 0.00589157 -0.00065126 0.00042796
11 1 Na -0.00267700 -0.00141863 0.00210380
12 1 Na -0.00229283 0.00509299 -0.00357366
13 1 Na -0.00254996 0.00301301 0.00111865
14 1 Na 0.00241291 0.00295109 0.00228219
15 1 Na 0.00425079 -0.00651255 -0.00293050
16 1 Na 0.00133562 -0.00122795 -0.00575724
17 1 Na 0.00270014 -0.00349304 -0.00010492
18 1 Na -0.00346029 0.00222988 0.00277405
19 1 Na -0.00079773 -0.00273350 0.00450118
20 1 Na 0.00044204 0.00393845 0.00198978
21 1 Na -0.00060937 -0.00149255 -0.00063661
22 1 Na 0.00012238 -0.00200982 -0.00401093
23 1 Na 0.00165975 -0.00232829 -0.00142315
24 1 Na 0.00497472 0.00302664 -0.00491764
25 1 Na -0.00123789 0.00527627 0.00118712
26 1 Na 0.00118190 0.00082760 -0.00533415
27 1 Na 0.00113807 -0.00201540 0.00115186
28 1 Na 0.00335628 -0.00352584 -0.00289393
29 1 Na 0.00121507 -0.00023738 -0.00165347
30 1 Na 0.00346299 -0.00314402 -0.00408343
31 1 Na 0.00434134 -0.00526732 0.00324374
32 1 Na 0.00202813 -0.00055605 0.00162352
33 1 Na -0.00068677 -0.00143811 -0.00218863
34 1 Na 0.00436610 -0.00329371 0.00200758
35 1 Na 0.00425976 -0.00285518 0.00156861
36 1 Na 0.00238840 -0.00085523 -0.00313462
37 1 Na 0.00287408 -0.00674890 -0.00220685
38 1 Na -0.00242350 -0.00451656 0.00092127
39 1 Na -0.00368953 -0.00460618 -0.00176310
40 1 Na -0.00212488 -0.00221992 -0.00500558
41 1 Na -0.00398402 -0.00482626 -0.00078253
42 1 Na -0.00192078 -0.00113388 0.00032385
43 1 Na -0.00015640 -0.00196993 -0.00271377
44 1 Na 0.00412363 0.00081266 -0.00231553
45 1 Na 0.00101229 0.00001810 -0.00074458
46 1 Na 0.00457860 -0.00184900 -0.00294343
47 1 Na -0.00160225 -0.00554021 -0.00130783
48 1 Na 0.00066881 0.00248332 -0.00258081
49 1 Na -0.00167084 0.00405170 -0.00275471
50 1 Na -0.00266007 -0.00212084 0.00449526
51 1 Na -0.00126322 -0.00229017 -0.00205422
52 1 Na -0.00102591 -0.00199503 -0.00241664
53 1 Na 0.00034872 -0.00148005 0.00215061
54 1 Na -0.00314857 -0.00329446 -0.00474473
55 1 Na -0.00163693 0.00367518 0.00038227
56 1 Na 0.00422815 -0.00360384 0.00119361
57 1 Na -0.00354099 -0.00007497 -0.00038804
58 1 Na -0.00499268 -0.00310314 -0.00608979
59 1 Na 0.00557572 -0.00161702 0.00438750
60 1 Na -0.00675850 -0.00331883 -0.00348801
61 1 Na -0.00107918 -0.00351364 -0.00026585
62 1 Na 0.00159216 -0.00177554 -0.00350472
63 1 Na 0.00330378 -0.00438642 0.00630252
64 1 Na 0.00112515 0.00307236 -0.00361025
65 1 Na -0.00268445 0.00383592 -0.00425013
66 1 Na -0.00362356 0.00442224 -0.00591730
67 1 Na 0.00229798 -0.00274685 -0.00301438
68 1 Na -0.00344011 -0.00295918 -0.00071669
69 1 Na 0.00131088 0.00467696 -0.00499361
70 1 Na 0.00257561 -0.00669956 0.00643176
71 1 Na -0.00307250 0.00367005 -0.00583426
72 1 Na -0.00113787 -0.00405914 -0.00165606
73 1 Na -0.00136260 0.00099463 -0.00151379
74 1 Na 0.00099775 0.00226515 0.00393942
75 1 Na -0.00484091 0.00038698 -0.00244951
76 1 Na 0.00313412 0.00468956 -0.00387849
77 1 Na -0.00318771 -0.00331278 -0.00515778
78 1 Na 0.00031178 -0.00339498 -0.00292435
79 1 Na 0.00312518 -0.00505194 0.00154221
80 1 Na -0.00418372 0.00064335 -0.00118482
81 1 Na -0.00098262 0.00359044 0.00277887
82 1 Na -0.00348530 0.00261207 -0.00230425
83 1 Na 0.00097341 0.00141505 -0.00271602
84 1 Na 0.00031749 -0.00202044 -0.00447057
85 1 Na -0.00161566 -0.00411414 -0.00062709
86 1 Na -0.00420651 0.00114904 0.00165223
87 1 Na -0.00156620 0.00052330 -0.00144839
88 1 Na -0.00491814 0.00271292 -0.00120565
89 1 Na -0.00136990 -0.00047616 -0.00129395
90 1 Na 0.00482712 -0.00076112 -0.00476224
91 1 Na 0.00263051 -0.00335454 -0.00031760
92 1 Na 0.00169537 -0.00455156 -0.00318454
93 1 Na -0.00285612 -0.00277207 -0.00168325
94 1 Na -0.00542285 -0.00273671 -0.00241765
95 1 Na -0.00085232 -0.00532160 0.00506888
96 1 Na 0.00453943 -0.00536061 0.00255809
97 1 Na -0.00360973 -0.00012206 -0.00104271
98 1 Na 0.00387243 -0.00239146 -0.00437416
99 1 Na -0.00108589 -0.00134425 -0.00215499
100 1 Na -0.00223712 -0.00496680 -0.00394620
101 1 Na 0.00087927 0.00365340 -0.00192675
102 1 Na 0.00033820 0.00329211 -0.00412150
103 1 Na -0.00509024 -0.00069479 -0.00525833
104 1 Na 0.00374891 -0.00283094 -0.00220501
105 1 Na -0.00455304 0.00263494 -0.00243974
106 1 Na 0.00122682 0.00094828 0.00204666
107 1 Na 0.00297903 -0.00107315 0.00366317
108 1 Na -0.00042853 0.00143649 0.00292885
109 1 Na 0.00051836 -0.00306986 -0.00370042
110 1 Na -0.00242718 -0.00215929 -0.00101324
111 1 Na 0.00075441 0.00353416 -0.00340706
112 1 Na 0.00334368 0.00564880 -0.00329786
113 1 Na 0.00475649 0.00022337 0.00396820
114 1 Na 0.00361348 0.00263837 0.00312527
115 1 Na 0.00360177 -0.00072089 0.00136159
116 1 Na -0.00379760 -0.00145732 -0.00302597
117 1 Na -0.00215348 -0.00252347 0.00569041
118 1 Na -0.00185719 0.00558091 -0.00481486
119 1 Na -0.00121090 -0.00094043 0.00163928
120 1 Na 0.00387069 0.00455296 -0.00618568
121 1 Na 0.00304801 -0.00213947 -0.00165501
122 1 Na -0.00146943 -0.00332624 0.00220095
123 1 Na -0.00406564 -0.00405891 0.00456331
124 1 Na 0.00242036 -0.00513555 0.00140407
125 1 Na 0.00436703 0.00482173 0.00119217
126 1 Na -0.00215867 -0.00285373 -0.00173257
127 1 Na -0.00319673 0.00658915 0.00013287
128 1 Na 0.00133554 0.00346107 -0.00419849
SUM OF ATOMIC FORCES 0.00225919 -0.08950995 -0.10568713 0.13851680
Centre of mass motion (COM): x = 0.0000082012
y = 0.0000082354
z = 0.0000052897
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 60
TIME [fs] = 30.000000
CONSERVED QUANTITY [hartree] = -0.603731506411E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 303.24 277.54
ENERGY DRIFT PER ATOM [K] = 0.114926570807E+03 0.220100800619E+02
POTENTIAL ENERGY[hartree] = -0.603752940409E+04 -0.603756683274E+04
KINETIC ENERGY [hartree] = 0.202201301293E+00 0.204485794267E+00
TEMPERATURE [K] = 335.171 338.958
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4301
Total number of matrix elements: 348381
Average number of particle pairs: 68
Maximum number of particle pairs: 87
Average number of matrix element: 5444
Maximum number of matrix elements: 7047
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4109
Percentage non-zero blocks: 49.77
Average number of blocks per CPU: 65
Maximum number of blocks per CPU: 79
Average number of matrix elements per CPU: 5211
Maximum number of matrix elements per CPU: 6409
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389611589 0.0610388411
Core density on regular grids: 1151.9948823395 -0.0051176605
Total charge density on r-space grids: 0.0559211807
Total charge density g-space grids: 0.0559211807
1 Broy./Diag. 0.10E+00 4.7 0.02431115 -6037.5170484289 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389608307 0.0610391693
Core density on regular grids: 1151.9948823395 -0.0051176605
Total charge density on r-space grids: 0.0559215089
Total charge density g-space grids: 0.0559215089
2 Broy./Diag. 0.10E+00 6.8 0.00032881 -6037.4848590277 3.22E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389590801 0.0610409199
Core density on regular grids: 1151.9948823395 -0.0051176605
Total charge density on r-space grids: 0.0559232594
Total charge density g-space grids: 0.0559232594
3 Broy./Diag. 0.10E+00 7.7 0.00160238 -6037.4990374087 -1.42E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389583523 0.0610416477
Core density on regular grids: 1151.9948823395 -0.0051176605
Total charge density on r-space grids: 0.0559239872
Total charge density g-space grids: 0.0559239872
4 Broy./Diag. 0.10E+00 8.1 0.00048488 -6037.5106966184 -1.17E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389577312 0.0610422688
Core density on regular grids: 1151.9948823395 -0.0051176605
Total charge density on r-space grids: 0.0559246084
Total charge density g-space grids: 0.0559246084
5 Broy./Diag. 0.10E+00 8.7 0.00046139 -6037.5184907958 -7.79E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389578269 0.0610421731
Core density on regular grids: 1151.9948823395 -0.0051176605
Total charge density on r-space grids: 0.0559245126
Total charge density g-space grids: 0.0559245126
6 Broy./Diag. 0.10E+00 9.5 0.00029995 -6037.5209440566 -2.45E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389580569 0.0610419431
Core density on regular grids: 1151.9948823395 -0.0051176605
Total charge density on r-space grids: 0.0559242826
Total charge density g-space grids: 0.0559242826
7 Broy./Diag. 0.10E+00 10.4 0.00058411 -6037.5209085965 3.55E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389580701 0.0610419299
Core density on regular grids: 1151.9948823395 -0.0051176605
Total charge density on r-space grids: 0.0559242694
Total charge density g-space grids: 0.0559242694
8 Broy./Diag. 0.10E+00 11.5 0.00005491 -6037.5221639820 -1.26E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389580852 0.0610419148
Core density on regular grids: 1151.9948823395 -0.0051176605
Total charge density on r-space grids: 0.0559242544
Total charge density g-space grids: 0.0559242544
9 Broy./Diag. 0.10E+00 12.7 0.00011851 -6037.5224936832 -3.30E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389580735 0.0610419265
Core density on regular grids: 1151.9948823395 -0.0051176605
Total charge density on r-space grids: 0.0559242661
Total charge density g-space grids: 0.0559242661
10 Broy./Diag. 0.10E+00 14.1 0.00004587 -6037.5228393436 -3.46E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389580625 0.0610419375
Core density on regular grids: 1151.9948823395 -0.0051176605
Total charge density on r-space grids: 0.0559242771
Total charge density g-space grids: 0.0559242771
11 Broy./Diag. 0.10E+00 14.1 0.00003601 -6037.5229416055 -1.02E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389580527 0.0610419473
Core density on regular grids: 1151.9948823395 -0.0051176605
Total charge density on r-space grids: 0.0559242868
Total charge density g-space grids: 0.0559242868
12 Broy./Diag. 0.10E+00 14.1 0.00002553 -6037.5229367071 4.90E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389580480 0.0610419520
Core density on regular grids: 1151.9948823395 -0.0051176605
Total charge density on r-space grids: 0.0559242916
Total charge density g-space grids: 0.0559242916
13 Broy./Diag. 0.10E+00 14.2 0.00001530 -6037.5228497179 8.70E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389580521 0.0610419479
Core density on regular grids: 1151.9948823395 -0.0051176605
Total charge density on r-space grids: 0.0559242874
Total charge density g-space grids: 0.0559242874
14 Broy./Diag. 0.10E+00 14.1 0.00000863 -6037.5227693973 8.03E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389580592 0.0610419408
Core density on regular grids: 1151.9948823395 -0.0051176605
Total charge density on r-space grids: 0.0559242803
Total charge density g-space grids: 0.0559242803
15 Broy./Diag. 0.10E+00 14.1 0.00001476 -6037.5226880938 8.13E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389580583 0.0610419417
Core density on regular grids: 1151.9948823395 -0.0051176605
Total charge density on r-space grids: 0.0559242812
Total charge density g-space grids: 0.0559242812
16 Broy./Diag. 0.10E+00 14.2 0.00000119 -6037.5226394858 4.86E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389580551 0.0610419449
Core density on regular grids: 1151.9948823395 -0.0051176605
Total charge density on r-space grids: 0.0559242844
Total charge density g-space grids: 0.0559242844
17 Broy./Diag. 0.10E+00 14.1 0.00000341 -6037.5226602792 -2.08E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389580546 0.0610419454
Core density on regular grids: 1151.9948823395 -0.0051176605
Total charge density on r-space grids: 0.0559242849
Total charge density g-space grids: 0.0559242849
18 Broy./Diag. 0.10E+00 14.2 0.00000077 -6037.5226640787 -3.80E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389580541 0.0610419459
Core density on regular grids: 1151.9948823395 -0.0051176605
Total charge density on r-space grids: 0.0559242854
Total charge density g-space grids: 0.0559242854
19 Broy./Diag. 0.10E+00 14.1 0.00000116 -6037.5226648122 -7.34E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389580544 0.0610419456
Core density on regular grids: 1151.9948823395 -0.0051176605
Total charge density on r-space grids: 0.0559242852
Total charge density g-space grids: 0.0559242852
20 Broy./Diag. 0.10E+00 14.1 0.00000103 -6037.5226605537 4.26E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389580546 0.0610419454
Core density on regular grids: 1151.9948823395 -0.0051176605
Total charge density on r-space grids: 0.0559242850
Total charge density g-space grids: 0.0559242850
21 Broy./Diag. 0.10E+00 14.1 0.00000069 -6037.5226567339 3.82E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389580547 0.0610419453
Core density on regular grids: 1151.9948823395 -0.0051176605
Total charge density on r-space grids: 0.0559242849
Total charge density g-space grids: 0.0559242849
22 Broy./Diag. 0.10E+00 14.1 0.00000022 -6037.5226565356 1.98E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389580548 0.0610419452
Core density on regular grids: 1151.9948823395 -0.0051176605
Total charge density on r-space grids: 0.0559242847
Total charge density g-space grids: 0.0559242847
23 Broy./Diag. 0.10E+00 14.1 0.00000034 -6037.5226583067 -1.77E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389580548 0.0610419452
Core density on regular grids: 1151.9948823395 -0.0051176605
Total charge density on r-space grids: 0.0559242848
Total charge density g-space grids: 0.0559242848
24 Broy./Diag. 0.10E+00 14.1 0.00000005 -6037.5226592623 -9.56E-07
*** SCF run converged in 24 steps ***
Electronic density on regular grids: -1151.9389580548 0.0610419452
Core density on regular grids: 1151.9948823395 -0.0051176605
Total charge density on r-space grids: 0.0559242848
Total charge density g-space grids: 0.0559242848
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.96213982812878
Hartree energy: 3418.65931929015414
Exchange-correlation energy: -901.49609126073983
Electronic entropic energy: -0.01728223373055
Fermi energy: 0.04142133476380
Total energy: -6037.52265926229575
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 9.016066 -0.016066
2 Na 1 8.993614 0.006386
3 Na 1 9.004984 -0.004984
4 Na 1 8.984165 0.015835
5 Na 1 9.002601 -0.002601
6 Na 1 9.001702 -0.001702
7 Na 1 8.996560 0.003440
8 Na 1 8.976561 0.023439
9 Na 1 9.005478 -0.005478
10 Na 1 8.994321 0.005679
11 Na 1 8.990649 0.009351
12 Na 1 9.010147 -0.010147
13 Na 1 9.003154 -0.003154
14 Na 1 9.003806 -0.003806
15 Na 1 8.985864 0.014136
16 Na 1 8.975835 0.024165
17 Na 1 9.002218 -0.002218
18 Na 1 8.992207 0.007793
19 Na 1 9.012857 -0.012857
20 Na 1 9.017807 -0.017807
21 Na 1 8.985286 0.014714
22 Na 1 9.009588 -0.009588
23 Na 1 8.986003 0.013997
24 Na 1 8.957681 0.042319
25 Na 1 9.006392 -0.006392
26 Na 1 8.977999 0.022001
27 Na 1 9.026007 -0.026007
28 Na 1 8.996096 0.003904
29 Na 1 8.998744 0.001256
30 Na 1 8.991384 0.008616
31 Na 1 9.010467 -0.010467
32 Na 1 8.986288 0.013712
33 Na 1 8.989570 0.010430
34 Na 1 9.008609 -0.008609
35 Na 1 9.000075 -0.000075
36 Na 1 9.004874 -0.004874
37 Na 1 9.029981 -0.029981
38 Na 1 8.996110 0.003890
39 Na 1 9.007567 -0.007567
40 Na 1 8.993281 0.006719
41 Na 1 9.030546 -0.030546
42 Na 1 8.989833 0.010167
43 Na 1 9.014003 -0.014003
44 Na 1 8.986010 0.013990
45 Na 1 8.989438 0.010562
46 Na 1 8.995012 0.004988
47 Na 1 9.010878 -0.010878
48 Na 1 8.987924 0.012076
49 Na 1 9.009638 -0.009638
50 Na 1 9.019668 -0.019668
51 Na 1 9.001617 -0.001617
52 Na 1 9.013959 -0.013959
53 Na 1 8.983634 0.016366
54 Na 1 9.013074 -0.013074
55 Na 1 9.005898 -0.005898
56 Na 1 9.017134 -0.017134
57 Na 1 9.004484 -0.004484
58 Na 1 8.995612 0.004388
59 Na 1 9.002412 -0.002412
60 Na 1 8.994549 0.005451
61 Na 1 8.974304 0.025696
62 Na 1 9.015766 -0.015766
63 Na 1 9.006739 -0.006739
64 Na 1 9.020696 -0.020696
65 Na 1 8.985168 0.014832
66 Na 1 8.992640 0.007360
67 Na 1 8.993428 0.006572
68 Na 1 8.963999 0.036001
69 Na 1 9.002620 -0.002620
70 Na 1 8.985271 0.014729
71 Na 1 8.979727 0.020273
72 Na 1 9.026476 -0.026476
73 Na 1 8.996471 0.003529
74 Na 1 9.006679 -0.006679
75 Na 1 9.020605 -0.020605
76 Na 1 8.980946 0.019054
77 Na 1 9.016835 -0.016835
78 Na 1 9.008118 -0.008118
79 Na 1 9.005600 -0.005600
80 Na 1 9.022995 -0.022995
81 Na 1 8.972993 0.027007
82 Na 1 9.007276 -0.007276
83 Na 1 9.003456 -0.003456
84 Na 1 9.011179 -0.011179
85 Na 1 8.998457 0.001543
86 Na 1 8.998855 0.001145
87 Na 1 9.005816 -0.005816
88 Na 1 9.015914 -0.015914
89 Na 1 8.998106 0.001894
90 Na 1 8.989599 0.010401
91 Na 1 8.993919 0.006081
92 Na 1 8.999237 0.000763
93 Na 1 8.984981 0.015019
94 Na 1 8.987361 0.012639
95 Na 1 8.977703 0.022297
96 Na 1 9.021856 -0.021856
97 Na 1 8.976177 0.023823
98 Na 1 9.010520 -0.010520
99 Na 1 9.010816 -0.010816
100 Na 1 9.011592 -0.011592
101 Na 1 9.021469 -0.021469
102 Na 1 8.972100 0.027900
103 Na 1 8.997239 0.002761
104 Na 1 9.021532 -0.021532
105 Na 1 8.985349 0.014651
106 Na 1 8.992869 0.007131
107 Na 1 9.005378 -0.005378
108 Na 1 8.994652 0.005348
109 Na 1 9.011705 -0.011705
110 Na 1 9.012639 -0.012639
111 Na 1 9.005698 -0.005698
112 Na 1 9.017549 -0.017549
113 Na 1 8.977224 0.022776
114 Na 1 8.988403 0.011597
115 Na 1 8.996089 0.003911
116 Na 1 8.985508 0.014492
117 Na 1 9.016249 -0.016249
118 Na 1 8.999883 0.000117
119 Na 1 8.986351 0.013649
120 Na 1 9.020462 -0.020462
121 Na 1 8.990288 0.009712
122 Na 1 8.999452 0.000548
123 Na 1 9.016524 -0.016524
124 Na 1 9.006189 -0.006189
125 Na 1 9.018706 -0.018706
126 Na 1 8.992628 0.007372
127 Na 1 8.983773 0.016227
128 Na 1 9.005280 -0.005280
# Total charge 1152.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.008 -0.008
2 Na 1 9.000 9.003 -0.003
3 Na 1 9.000 9.002 -0.002
4 Na 1 9.000 9.000 -0.000
5 Na 1 9.000 9.009 -0.009
6 Na 1 9.000 9.005 -0.005
7 Na 1 9.000 9.011 -0.011
8 Na 1 9.000 9.002 -0.002
9 Na 1 9.000 9.007 -0.007
10 Na 1 9.000 9.003 -0.003
11 Na 1 9.000 8.997 0.003
12 Na 1 9.000 9.000 -0.000
13 Na 1 9.000 9.003 -0.003
14 Na 1 9.000 9.010 -0.010
15 Na 1 9.000 9.001 -0.001
16 Na 1 9.000 9.003 -0.003
17 Na 1 9.000 9.010 -0.010
18 Na 1 9.000 9.001 -0.001
19 Na 1 9.000 9.005 -0.005
20 Na 1 9.000 9.003 -0.003
21 Na 1 9.000 9.001 -0.001
22 Na 1 9.000 9.009 -0.009
23 Na 1 9.000 9.012 -0.012
24 Na 1 9.000 8.999 0.001
25 Na 1 9.000 9.007 -0.007
26 Na 1 9.000 8.999 0.001
27 Na 1 9.000 9.006 -0.006
28 Na 1 9.000 9.008 -0.008
29 Na 1 9.000 9.005 -0.005
30 Na 1 9.000 9.006 -0.006
31 Na 1 9.000 9.007 -0.007
32 Na 1 9.000 9.003 -0.003
33 Na 1 9.000 9.006 -0.006
34 Na 1 9.000 9.008 -0.008
35 Na 1 9.000 9.008 -0.008
36 Na 1 9.000 9.002 -0.002
37 Na 1 9.000 9.007 -0.007
38 Na 1 9.000 9.004 -0.004
39 Na 1 9.000 8.999 0.001
40 Na 1 9.000 9.005 -0.005
41 Na 1 9.000 9.005 -0.005
42 Na 1 9.000 9.002 -0.002
43 Na 1 9.000 9.000 -0.000
44 Na 1 9.000 9.002 -0.002
45 Na 1 9.000 9.006 -0.006
46 Na 1 9.000 9.003 -0.003
47 Na 1 9.000 9.002 -0.002
48 Na 1 9.000 9.000 0.000
49 Na 1 9.000 9.007 -0.007
50 Na 1 9.000 9.004 -0.004
51 Na 1 9.000 9.001 -0.001
52 Na 1 9.000 9.005 -0.005
53 Na 1 9.000 9.003 -0.003
54 Na 1 9.000 9.007 -0.007
55 Na 1 9.000 9.004 -0.004
56 Na 1 9.000 9.000 0.000
57 Na 1 9.000 8.994 0.006
58 Na 1 9.000 9.007 -0.007
59 Na 1 9.000 9.002 -0.002
60 Na 1 9.000 9.001 -0.001
61 Na 1 9.000 9.003 -0.003
62 Na 1 9.000 8.997 0.003
63 Na 1 9.000 9.000 -0.000
64 Na 1 9.000 9.007 -0.007
65 Na 1 9.000 9.009 -0.009
66 Na 1 9.000 9.002 -0.002
67 Na 1 9.000 9.006 -0.006
68 Na 1 9.000 9.006 -0.006
69 Na 1 9.000 9.009 -0.009
70 Na 1 9.000 9.003 -0.003
71 Na 1 9.000 9.001 -0.001
72 Na 1 9.000 9.001 -0.001
73 Na 1 9.000 8.999 0.001
74 Na 1 9.000 9.006 -0.006
75 Na 1 9.000 9.000 0.000
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.008 -0.008
78 Na 1 9.000 9.004 -0.004
79 Na 1 9.000 9.002 -0.002
80 Na 1 9.000 9.001 -0.001
81 Na 1 9.000 9.010 -0.010
82 Na 1 9.000 9.005 -0.005
83 Na 1 9.000 9.010 -0.010
84 Na 1 9.000 9.001 -0.001
85 Na 1 9.000 9.005 -0.005
86 Na 1 9.000 9.006 -0.006
87 Na 1 9.000 9.004 -0.004
88 Na 1 9.000 9.006 -0.006
89 Na 1 9.000 9.008 -0.008
90 Na 1 9.000 9.001 -0.001
91 Na 1 9.000 9.002 -0.002
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.004 -0.004
94 Na 1 9.000 9.005 -0.005
95 Na 1 9.000 9.002 -0.002
96 Na 1 9.000 9.010 -0.010
97 Na 1 9.000 8.996 0.004
98 Na 1 9.000 9.003 -0.003
99 Na 1 9.000 9.006 -0.006
100 Na 1 9.000 9.003 -0.003
101 Na 1 9.000 9.007 -0.007
102 Na 1 9.000 8.998 0.002
103 Na 1 9.000 9.004 -0.004
104 Na 1 9.000 9.007 -0.007
105 Na 1 9.000 9.000 -0.000
106 Na 1 9.000 9.009 -0.009
107 Na 1 9.000 9.002 -0.002
108 Na 1 9.000 9.000 -0.000
109 Na 1 9.000 9.008 -0.008
110 Na 1 9.000 9.004 -0.004
111 Na 1 9.000 8.999 0.001
112 Na 1 9.000 9.001 -0.001
113 Na 1 9.000 9.006 -0.006
114 Na 1 9.000 9.007 -0.007
115 Na 1 9.000 8.998 0.002
116 Na 1 9.000 9.005 -0.005
117 Na 1 9.000 8.998 0.002
118 Na 1 9.000 9.003 -0.003
119 Na 1 9.000 9.001 -0.001
120 Na 1 9.000 9.003 -0.003
121 Na 1 9.000 8.999 0.001
122 Na 1 9.000 9.001 -0.001
123 Na 1 9.000 9.001 -0.001
124 Na 1 9.000 9.002 -0.002
125 Na 1 9.000 9.003 -0.003
126 Na 1 9.000 9.004 -0.004
127 Na 1 9.000 8.997 0.003
128 Na 1 9.000 9.007 -0.007
Total Charge -0.469
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389580547 0.0610419453
Core density on regular grids: 1151.9948823395 -0.0051176605
Total charge density on r-space grids: 0.0559242848
Total charge density g-space grids: 0.0559242848
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.522659597149868
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na 0.00152822 -0.00436975 0.00561870
2 1 Na -0.00017685 -0.00316359 -0.00160889
3 1 Na -0.00260772 0.00119725 -0.00320237
4 1 Na -0.00136650 -0.00181158 -0.00426084
5 1 Na 0.00468692 0.00187910 0.00440666
6 1 Na -0.00207962 0.00197428 0.00342201
7 1 Na -0.00288162 0.00031444 0.00350547
8 1 Na -0.00054543 0.00067357 0.00142151
9 1 Na 0.00202197 0.00222970 -0.00401024
10 1 Na 0.00598837 -0.00156856 0.00089425
11 1 Na -0.00249088 -0.00198341 0.00249528
12 1 Na -0.00253271 0.00526810 -0.00405029
13 1 Na -0.00266650 0.00277532 0.00159995
14 1 Na 0.00268416 0.00311028 0.00193560
15 1 Na 0.00444506 0.00325778 -0.00308874
16 1 Na 0.00066654 -0.00057443 -0.00584894
17 1 Na 0.00280968 -0.00296873 -0.00057190
18 1 Na -0.00319107 0.00193900 0.00258581
19 1 Na -0.00111756 -0.00288599 0.00468625
20 1 Na 0.00113087 0.00373352 0.00132887
21 1 Na -0.00092728 -0.00190784 -0.00126955
22 1 Na 0.00059934 -0.00211345 -0.00380484
23 1 Na 0.00214374 -0.00243741 -0.00118856
24 1 Na -0.00450996 0.00313943 -0.00513595
25 1 Na -0.00029742 0.00448148 0.00153986
26 1 Na 0.00024314 -0.00001500 -0.00556742
27 1 Na 0.00086493 -0.00157667 0.00095127
28 1 Na 0.00323936 -0.00368363 -0.00301972
29 1 Na 0.00210941 -0.00074146 -0.00101819
30 1 Na 0.00419114 -0.00336138 -0.00397910
31 1 Na 0.00460468 0.00451596 0.00295836
32 1 Na 0.00326996 -0.00188632 0.00117339
33 1 Na -0.00134108 -0.00175663 -0.00281019
34 1 Na 0.00400148 -0.00298331 0.00251314
35 1 Na 0.00312138 -0.00259294 0.00200377
36 1 Na 0.00289304 -0.00044363 -0.00325702
37 1 Na 0.00350007 0.00321588 -0.00207605
38 1 Na -0.00226743 -0.00515140 0.00067398
39 1 Na -0.00387119 -0.00445557 -0.00188904
40 1 Na -0.00165837 -0.00234275 -0.00517393
41 1 Na -0.00406264 -0.00493558 -0.00028046
42 1 Na -0.00169878 -0.00075519 0.00057489
43 1 Na 0.00013811 -0.00168602 -0.00252249
44 1 Na 0.00401569 0.00112340 -0.00250594
45 1 Na 0.00164272 0.00061136 -0.00094611
46 1 Na 0.00462566 -0.00164845 -0.00260617
47 1 Na -0.00187796 0.00402980 -0.00055144
48 1 Na 0.00000436 0.00149681 -0.00261654
49 1 Na -0.00073958 0.00452918 -0.00270864
50 1 Na -0.00301794 -0.00199420 0.00440569
51 1 Na -0.00152486 -0.00247929 -0.00219387
52 1 Na -0.00141809 -0.00169232 -0.00286048
53 1 Na 0.00010120 -0.00218941 0.00173156
54 1 Na -0.00379142 -0.00329146 -0.00543088
55 1 Na -0.00100796 0.00384213 0.00097503
56 1 Na 0.00449980 -0.00318971 0.00137163
57 1 Na -0.00393020 -0.00025850 -0.00011051
58 1 Na -0.00573651 -0.00322700 -0.00702394
59 1 Na 0.00530875 -0.00172482 0.00375774
60 1 Na -0.00680075 -0.00316796 -0.00315445
61 1 Na -0.00093734 -0.00375493 -0.00078072
62 1 Na 0.00136860 -0.00139239 -0.00361439
63 1 Na 0.00357751 -0.00458065 0.00640050
64 1 Na 0.00076006 0.00339413 -0.00391583
65 1 Na -0.00225364 0.00332028 -0.00359630
66 1 Na -0.00389155 -0.00601784 0.00450620
67 1 Na 0.00267946 -0.00310384 -0.00353986
68 1 Na -0.00392730 -0.00325974 -0.00135390
69 1 Na 0.00104120 0.00453511 -0.00506998
70 1 Na 0.00189223 -0.00641629 -0.00386702
71 1 Na -0.00333365 0.00337939 -0.00664684
72 1 Na -0.00175524 -0.00322441 -0.00159472
73 1 Na -0.00123538 0.00202354 -0.00093782
74 1 Na 0.00136452 0.00170371 0.00430789
75 1 Na -0.00447608 0.00068777 -0.00216370
76 1 Na 0.00342037 -0.00523692 -0.00362525
77 1 Na -0.00288005 -0.00279645 -0.00581202
78 1 Na 0.00060375 -0.00343922 -0.00245543
79 1 Na 0.00280534 -0.00478356 0.00194395
80 1 Na -0.00439095 -0.00023275 -0.00103482
81 1 Na -0.00115812 0.00328852 0.00172932
82 1 Na -0.00218926 0.00198122 -0.00196710
83 1 Na 0.00113254 0.00207913 -0.00278944
84 1 Na 0.00065862 -0.00248478 -0.00478963
85 1 Na -0.00124516 -0.00385704 -0.00040042
86 1 Na -0.00383444 0.00088288 0.00125077
87 1 Na -0.00167790 -0.00026908 -0.00155302
88 1 Na -0.00499535 0.00367610 -0.00156731
89 1 Na -0.00196656 -0.00087945 -0.00103035
90 1 Na 0.00501438 -0.00101969 -0.00462629
91 1 Na 0.00282356 -0.00336117 0.00025747
92 1 Na 0.00151917 -0.00468987 -0.00327130
93 1 Na -0.00263154 -0.00292753 -0.00093617
94 1 Na -0.00526024 -0.00304177 -0.00202437
95 1 Na -0.00034591 -0.00523263 0.00447568
96 1 Na 0.00430923 -0.00554073 0.00272102
97 1 Na -0.00380944 -0.00050649 -0.00030293
98 1 Na 0.00332622 -0.00308373 -0.00374010
99 1 Na -0.00128671 -0.00168548 -0.00227252
100 1 Na -0.00243940 -0.00464425 -0.00398144
101 1 Na 0.00140698 0.00383118 -0.00194754
102 1 Na -0.00004404 0.00363428 -0.00407324
103 1 Na -0.00517394 -0.00031834 -0.00506467
104 1 Na 0.00367830 -0.00278818 -0.00240678
105 1 Na -0.00611307 0.00288383 -0.00246482
106 1 Na 0.00182531 0.00064844 0.00155342
107 1 Na 0.00254536 -0.00036181 0.00300890
108 1 Na 0.00058010 0.00094330 0.00350326
109 1 Na 0.00030836 -0.00326515 -0.00410284
110 1 Na -0.00282944 -0.00206487 -0.00141817
111 1 Na -0.00013719 0.00431408 -0.00340623
112 1 Na 0.00276431 0.00506801 -0.00357061
113 1 Na 0.00625822 0.00030431 0.00464720
114 1 Na 0.00344612 0.00280625 0.00275455
115 1 Na 0.00433965 -0.00102410 0.00206504
116 1 Na -0.00411411 -0.00160408 -0.00247772
117 1 Na -0.00232267 -0.00219315 0.00572252
118 1 Na -0.00204000 0.00536735 -0.00501079
119 1 Na -0.00178156 -0.00132827 0.00257406
120 1 Na 0.00326534 0.00495657 -0.00629155
121 1 Na 0.00274238 -0.00198645 -0.00091107
122 1 Na -0.00165491 -0.00294227 0.00207596
123 1 Na -0.00422279 -0.00365761 0.00473621
124 1 Na 0.00218363 0.00402453 0.00166152
125 1 Na 0.00459205 0.00463316 0.00146503
126 1 Na -0.00266150 -0.00262120 -0.00195351
127 1 Na -0.00284223 -0.00326987 0.00061556
128 1 Na 0.00085243 0.00360210 -0.00451737
SUM OF ATOMIC FORCES -0.00982951 -0.07259648 -0.11471487 0.13611161
Centre of mass motion (COM): x = 0.0000082468
y = 0.0000079825
z = 0.0000049024
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 61
TIME [fs] = 30.500000
CONSERVED QUANTITY [hartree] = -0.603730859336E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 302.90 277.96
ENERGY DRIFT PER ATOM [K] = 0.130889862383E+03 0.237949945261E+02
POTENTIAL ENERGY[hartree] = -0.603752265960E+04 -0.603756610859E+04
KINETIC ENERGY [hartree] = 0.204906882799E+00 0.204492697358E+00
TEMPERATURE [K] = 339.656 338.969
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4304
Total number of matrix elements: 348624
Average number of particle pairs: 68
Maximum number of particle pairs: 87
Average number of matrix element: 5448
Maximum number of matrix elements: 7047
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4112
Percentage non-zero blocks: 49.81
Average number of blocks per CPU: 65
Maximum number of blocks per CPU: 79
Average number of matrix elements per CPU: 5215
Maximum number of matrix elements per CPU: 6409
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389715689 0.0610284311
Core density on regular grids: 1151.9948780416 -0.0051219584
Total charge density on r-space grids: 0.0559064727
Total charge density g-space grids: 0.0559064727
1 Broy./Diag. 0.10E+00 4.7 0.02166475 -6037.5161335091 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389715023 0.0610284977
Core density on regular grids: 1151.9948780416 -0.0051219584
Total charge density on r-space grids: 0.0559065393
Total charge density g-space grids: 0.0559065393
2 Broy./Diag. 0.10E+00 6.8 0.00023617 -6037.5040822355 1.21E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389711427 0.0610288573
Core density on regular grids: 1151.9948780416 -0.0051219584
Total charge density on r-space grids: 0.0559068989
Total charge density g-space grids: 0.0559068989
3 Broy./Diag. 0.10E+00 7.7 0.00116522 -6037.5101073885 -6.03E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389710027 0.0610289973
Core density on regular grids: 1151.9948780416 -0.0051219584
Total charge density on r-space grids: 0.0559070390
Total charge density g-space grids: 0.0559070390
4 Broy./Diag. 0.10E+00 8.1 0.00039072 -6037.5147742133 -4.67E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389708532 0.0610291468
Core density on regular grids: 1151.9948780416 -0.0051219584
Total charge density on r-space grids: 0.0559071884
Total charge density g-space grids: 0.0559071884
5 Broy./Diag. 0.10E+00 8.7 0.00046314 -6037.5184404350 -3.67E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389708755 0.0610291245
Core density on regular grids: 1151.9948780416 -0.0051219584
Total charge density on r-space grids: 0.0559071661
Total charge density g-space grids: 0.0559071661
6 Broy./Diag. 0.10E+00 9.5 0.00009673 -6037.5195990059 -1.16E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389709755 0.0610290245
Core density on regular grids: 1151.9948780416 -0.0051219584
Total charge density on r-space grids: 0.0559070661
Total charge density g-space grids: 0.0559070661
7 Broy./Diag. 0.10E+00 10.4 0.00032733 -6037.5193637523 2.35E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389709744 0.0610290256
Core density on regular grids: 1151.9948780416 -0.0051219584
Total charge density on r-space grids: 0.0559070672
Total charge density g-space grids: 0.0559070672
8 Broy./Diag. 0.10E+00 11.5 0.00002150 -6037.5199392190 -5.75E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389709626 0.0610290374
Core density on regular grids: 1151.9948780416 -0.0051219584
Total charge density on r-space grids: 0.0559070790
Total charge density g-space grids: 0.0559070790
9 Broy./Diag. 0.10E+00 12.7 0.00009417 -6037.5202965386 -3.57E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389709605 0.0610290395
Core density on regular grids: 1151.9948780416 -0.0051219584
Total charge density on r-space grids: 0.0559070811
Total charge density g-space grids: 0.0559070811
10 Broy./Diag. 0.10E+00 14.2 0.00002339 -6037.5205378902 -2.41E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389709581 0.0610290419
Core density on regular grids: 1151.9948780416 -0.0051219584
Total charge density on r-space grids: 0.0559070835
Total charge density g-space grids: 0.0559070835
11 Broy./Diag. 0.10E+00 14.1 0.00003317 -6037.5205656702 -2.78E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389709597 0.0610290403
Core density on regular grids: 1151.9948780416 -0.0051219584
Total charge density on r-space grids: 0.0559070819
Total charge density g-space grids: 0.0559070819
12 Broy./Diag. 0.10E+00 14.1 0.00001400 -6037.5205255978 4.01E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389709606 0.0610290394
Core density on regular grids: 1151.9948780416 -0.0051219584
Total charge density on r-space grids: 0.0559070810
Total charge density g-space grids: 0.0559070810
13 Broy./Diag. 0.10E+00 14.2 0.00000761 -6037.5204720620 5.35E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389709609 0.0610290391
Core density on regular grids: 1151.9948780416 -0.0051219584
Total charge density on r-space grids: 0.0559070807
Total charge density g-space grids: 0.0559070807
14 Broy./Diag. 0.10E+00 14.2 0.00000481 -6037.5204512885 2.08E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389709611 0.0610290389
Core density on regular grids: 1151.9948780416 -0.0051219584
Total charge density on r-space grids: 0.0559070806
Total charge density g-space grids: 0.0559070806
15 Broy./Diag. 0.10E+00 14.1 0.00000749 -6037.5204359267 1.54E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389709608 0.0610290392
Core density on regular grids: 1151.9948780416 -0.0051219584
Total charge density on r-space grids: 0.0559070808
Total charge density g-space grids: 0.0559070808
16 Broy./Diag. 0.10E+00 14.2 0.00000119 -6037.5204170594 1.89E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389709599 0.0610290401
Core density on regular grids: 1151.9948780416 -0.0051219584
Total charge density on r-space grids: 0.0559070817
Total charge density g-space grids: 0.0559070817
17 Broy./Diag. 0.10E+00 14.2 0.00000377 -6037.5204170864 -2.70E-08
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389709598 0.0610290402
Core density on regular grids: 1151.9948780416 -0.0051219584
Total charge density on r-space grids: 0.0559070818
Total charge density g-space grids: 0.0559070818
18 Broy./Diag. 0.10E+00 14.2 0.00000053 -6037.5204097091 7.38E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389709598 0.0610290402
Core density on regular grids: 1151.9948780416 -0.0051219584
Total charge density on r-space grids: 0.0559070818
Total charge density g-space grids: 0.0559070818
19 Broy./Diag. 0.10E+00 14.1 0.00000098 -6037.5204063922 3.32E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389709599 0.0610290401
Core density on regular grids: 1151.9948780416 -0.0051219584
Total charge density on r-space grids: 0.0559070817
Total charge density g-space grids: 0.0559070817
20 Broy./Diag. 0.10E+00 14.1 0.00000074 -6037.5204022671 4.13E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389709600 0.0610290400
Core density on regular grids: 1151.9948780416 -0.0051219584
Total charge density on r-space grids: 0.0559070816
Total charge density g-space grids: 0.0559070816
21 Broy./Diag. 0.10E+00 14.1 0.00000045 -6037.5204000764 2.19E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389709600 0.0610290400
Core density on regular grids: 1151.9948780416 -0.0051219584
Total charge density on r-space grids: 0.0559070817
Total charge density g-space grids: 0.0559070816
22 Broy./Diag. 0.10E+00 14.1 0.00000018 -6037.5204001883 -1.12E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389709600 0.0610290400
Core density on regular grids: 1151.9948780416 -0.0051219584
Total charge density on r-space grids: 0.0559070817
Total charge density g-space grids: 0.0559070817
23 Broy./Diag. 0.10E+00 14.1 0.00000020 -6037.5204016823 -1.49E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389709600 0.0610290400
Core density on regular grids: 1151.9948780416 -0.0051219584
Total charge density on r-space grids: 0.0559070817
Total charge density g-space grids: 0.0559070817
24 Broy./Diag. 0.10E+00 14.1 0.00000004 -6037.5204022753 -5.93E-07
*** SCF run converged in 24 steps ***
Electronic density on regular grids: -1151.9389709600 0.0610290400
Core density on regular grids: 1151.9948780416 -0.0051219584
Total charge density on r-space grids: 0.0559070817
Total charge density g-space grids: 0.0559070817
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.97115235460160
Hartree energy: 3418.65452294428997
Exchange-correlation energy: -901.49811557660337
Electronic entropic energy: -0.01721711159544
Fermi energy: 0.04140388546198
Total energy: -6037.52040227525686
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 9.016961 -0.016961
2 Na 1 8.994324 0.005676
3 Na 1 9.004772 -0.004772
4 Na 1 8.983903 0.016097
5 Na 1 9.002555 -0.002555
6 Na 1 9.001704 -0.001704
7 Na 1 8.996087 0.003913
8 Na 1 8.976854 0.023146
9 Na 1 9.006073 -0.006073
10 Na 1 8.995375 0.004625
11 Na 1 8.991159 0.008841
12 Na 1 9.010192 -0.010192
13 Na 1 9.003398 -0.003398
14 Na 1 9.002830 -0.002830
15 Na 1 8.986138 0.013862
16 Na 1 8.970879 0.029121
17 Na 1 9.001642 -0.001642
18 Na 1 8.991438 0.008562
19 Na 1 9.013632 -0.013632
20 Na 1 9.018280 -0.018280
21 Na 1 8.985021 0.014979
22 Na 1 9.009082 -0.009082
23 Na 1 8.986418 0.013582
24 Na 1 8.958737 0.041263
25 Na 1 9.006363 -0.006363
26 Na 1 8.977901 0.022099
27 Na 1 9.026136 -0.026136
28 Na 1 8.995505 0.004495
29 Na 1 8.998025 0.001975
30 Na 1 8.991096 0.008904
31 Na 1 9.010656 -0.010656
32 Na 1 8.985820 0.014180
33 Na 1 8.985914 0.014086
34 Na 1 9.013954 -0.013954
35 Na 1 9.000318 -0.000318
36 Na 1 9.005531 -0.005531
37 Na 1 9.030299 -0.030299
38 Na 1 9.002729 -0.002729
39 Na 1 9.009193 -0.009193
40 Na 1 8.999935 0.000065
41 Na 1 9.024766 -0.024766
42 Na 1 8.995709 0.004291
43 Na 1 9.015568 -0.015568
44 Na 1 8.987389 0.012611
45 Na 1 8.991144 0.008856
46 Na 1 8.995635 0.004365
47 Na 1 9.013190 -0.013190
48 Na 1 8.988937 0.011063
49 Na 1 9.009724 -0.009724
50 Na 1 9.019361 -0.019361
51 Na 1 9.001239 -0.001239
52 Na 1 9.013940 -0.013940
53 Na 1 8.983787 0.016213
54 Na 1 9.012983 -0.012983
55 Na 1 9.006410 -0.006410
56 Na 1 9.016982 -0.016982
57 Na 1 9.004774 -0.004774
58 Na 1 8.996323 0.003677
59 Na 1 9.002384 -0.002384
60 Na 1 8.994264 0.005736
61 Na 1 8.974195 0.025805
62 Na 1 9.015928 -0.015928
63 Na 1 9.006504 -0.006504
64 Na 1 9.022630 -0.022630
65 Na 1 8.973368 0.026632
66 Na 1 8.993522 0.006478
67 Na 1 8.995721 0.004279
68 Na 1 8.965272 0.034728
69 Na 1 8.999661 0.000339
70 Na 1 8.990653 0.009347
71 Na 1 8.973198 0.026802
72 Na 1 9.027941 -0.027941
73 Na 1 8.994129 0.005871
74 Na 1 9.007554 -0.007554
75 Na 1 9.015469 -0.015469
76 Na 1 8.981542 0.018458
77 Na 1 9.003748 -0.003748
78 Na 1 9.008727 -0.008727
79 Na 1 9.003791 -0.003791
80 Na 1 9.023487 -0.023487
81 Na 1 8.972637 0.027363
82 Na 1 9.009734 -0.009734
83 Na 1 9.003276 -0.003276
84 Na 1 9.011334 -0.011334
85 Na 1 8.997890 0.002110
86 Na 1 8.998269 0.001731
87 Na 1 9.006345 -0.006345
88 Na 1 9.016268 -0.016268
89 Na 1 8.996908 0.003092
90 Na 1 8.990584 0.009416
91 Na 1 8.993951 0.006049
92 Na 1 8.999202 0.000798
93 Na 1 8.985217 0.014783
94 Na 1 8.988376 0.011624
95 Na 1 8.978026 0.021974
96 Na 1 9.018960 -0.018960
97 Na 1 8.976358 0.023642
98 Na 1 9.010053 -0.010053
99 Na 1 9.010501 -0.010501
100 Na 1 9.010954 -0.010954
101 Na 1 9.021656 -0.021656
102 Na 1 8.971952 0.028048
103 Na 1 8.999052 0.000948
104 Na 1 9.021556 -0.021556
105 Na 1 8.985755 0.014245
106 Na 1 8.992947 0.007053
107 Na 1 9.006052 -0.006052
108 Na 1 8.992092 0.007908
109 Na 1 9.013268 -0.013268
110 Na 1 9.012448 -0.012448
111 Na 1 9.005383 -0.005383
112 Na 1 9.017751 -0.017751
113 Na 1 8.977068 0.022932
114 Na 1 8.987061 0.012939
115 Na 1 8.994048 0.005952
116 Na 1 8.985714 0.014286
117 Na 1 9.019445 -0.019445
118 Na 1 9.001273 -0.001273
119 Na 1 8.986435 0.013565
120 Na 1 9.020558 -0.020558
121 Na 1 8.994581 0.005419
122 Na 1 8.999202 0.000798
123 Na 1 9.016503 -0.016503
124 Na 1 9.006627 -0.006627
125 Na 1 9.018768 -0.018768
126 Na 1 8.993471 0.006529
127 Na 1 8.981537 0.018463
128 Na 1 9.004575 -0.004575
# Total charge 1152.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.008 -0.008
2 Na 1 9.000 9.003 -0.003
3 Na 1 9.000 9.002 -0.002
4 Na 1 9.000 9.000 -0.000
5 Na 1 9.000 9.009 -0.009
6 Na 1 9.000 9.005 -0.005
7 Na 1 9.000 9.011 -0.011
8 Na 1 9.000 9.002 -0.002
9 Na 1 9.000 9.008 -0.008
10 Na 1 9.000 9.004 -0.004
11 Na 1 9.000 8.997 0.003
12 Na 1 9.000 9.000 -0.000
13 Na 1 9.000 9.003 -0.003
14 Na 1 9.000 9.010 -0.010
15 Na 1 9.000 9.001 -0.001
16 Na 1 9.000 9.002 -0.002
17 Na 1 9.000 9.010 -0.010
18 Na 1 9.000 9.001 -0.001
19 Na 1 9.000 9.005 -0.005
20 Na 1 9.000 9.003 -0.003
21 Na 1 9.000 9.001 -0.001
22 Na 1 9.000 9.009 -0.009
23 Na 1 9.000 9.012 -0.012
24 Na 1 9.000 8.999 0.001
25 Na 1 9.000 9.007 -0.007
26 Na 1 9.000 8.999 0.001
27 Na 1 9.000 9.006 -0.006
28 Na 1 9.000 9.008 -0.008
29 Na 1 9.000 9.005 -0.005
30 Na 1 9.000 9.006 -0.006
31 Na 1 9.000 9.007 -0.007
32 Na 1 9.000 9.003 -0.003
33 Na 1 9.000 9.006 -0.006
34 Na 1 9.000 9.009 -0.009
35 Na 1 9.000 9.008 -0.008
36 Na 1 9.000 9.003 -0.003
37 Na 1 9.000 9.007 -0.007
38 Na 1 9.000 9.005 -0.005
39 Na 1 9.000 8.999 0.001
40 Na 1 9.000 9.006 -0.006
41 Na 1 9.000 9.004 -0.004
42 Na 1 9.000 9.001 -0.001
43 Na 1 9.000 9.000 -0.000
44 Na 1 9.000 9.002 -0.002
45 Na 1 9.000 9.006 -0.006
46 Na 1 9.000 9.003 -0.003
47 Na 1 9.000 9.001 -0.001
48 Na 1 9.000 9.000 0.000
49 Na 1 9.000 9.008 -0.008
50 Na 1 9.000 9.004 -0.004
51 Na 1 9.000 9.001 -0.001
52 Na 1 9.000 9.005 -0.005
53 Na 1 9.000 9.003 -0.003
54 Na 1 9.000 9.007 -0.007
55 Na 1 9.000 9.004 -0.004
56 Na 1 9.000 8.999 0.001
57 Na 1 9.000 8.993 0.007
58 Na 1 9.000 9.007 -0.007
59 Na 1 9.000 9.002 -0.002
60 Na 1 9.000 9.001 -0.001
61 Na 1 9.000 9.003 -0.003
62 Na 1 9.000 8.997 0.003
63 Na 1 9.000 9.000 -0.000
64 Na 1 9.000 9.007 -0.007
65 Na 1 9.000 9.009 -0.009
66 Na 1 9.000 9.002 -0.002
67 Na 1 9.000 9.006 -0.006
68 Na 1 9.000 9.007 -0.007
69 Na 1 9.000 9.009 -0.009
70 Na 1 9.000 9.004 -0.004
71 Na 1 9.000 9.000 -0.000
72 Na 1 9.000 9.001 -0.001
73 Na 1 9.000 8.999 0.001
74 Na 1 9.000 9.006 -0.006
75 Na 1 9.000 8.999 0.001
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.008 -0.008
78 Na 1 9.000 9.004 -0.004
79 Na 1 9.000 9.002 -0.002
80 Na 1 9.000 9.001 -0.001
81 Na 1 9.000 9.010 -0.010
82 Na 1 9.000 9.005 -0.005
83 Na 1 9.000 9.011 -0.011
84 Na 1 9.000 9.001 -0.001
85 Na 1 9.000 9.005 -0.005
86 Na 1 9.000 9.006 -0.006
87 Na 1 9.000 9.004 -0.004
88 Na 1 9.000 9.007 -0.007
89 Na 1 9.000 9.008 -0.008
90 Na 1 9.000 9.001 -0.001
91 Na 1 9.000 9.002 -0.002
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.004 -0.004
94 Na 1 9.000 9.005 -0.005
95 Na 1 9.000 9.003 -0.003
96 Na 1 9.000 9.010 -0.010
97 Na 1 9.000 8.997 0.003
98 Na 1 9.000 9.003 -0.003
99 Na 1 9.000 9.006 -0.006
100 Na 1 9.000 9.003 -0.003
101 Na 1 9.000 9.007 -0.007
102 Na 1 9.000 8.998 0.002
103 Na 1 9.000 9.004 -0.004
104 Na 1 9.000 9.007 -0.007
105 Na 1 9.000 9.000 -0.000
106 Na 1 9.000 9.009 -0.009
107 Na 1 9.000 9.002 -0.002
108 Na 1 9.000 9.000 0.000
109 Na 1 9.000 9.008 -0.008
110 Na 1 9.000 9.004 -0.004
111 Na 1 9.000 8.998 0.002
112 Na 1 9.000 9.001 -0.001
113 Na 1 9.000 9.006 -0.006
114 Na 1 9.000 9.007 -0.007
115 Na 1 9.000 8.997 0.003
116 Na 1 9.000 9.005 -0.005
117 Na 1 9.000 8.998 0.002
118 Na 1 9.000 9.003 -0.003
119 Na 1 9.000 9.001 -0.001
120 Na 1 9.000 9.003 -0.003
121 Na 1 9.000 8.999 0.001
122 Na 1 9.000 9.002 -0.002
123 Na 1 9.000 9.000 -0.000
124 Na 1 9.000 9.002 -0.002
125 Na 1 9.000 9.003 -0.003
126 Na 1 9.000 9.004 -0.004
127 Na 1 9.000 8.996 0.004
128 Na 1 9.000 9.007 -0.007
Total Charge -0.469
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389709600 0.0610290400
Core density on regular grids: 1151.9948780416 -0.0051219584
Total charge density on r-space grids: 0.0559070817
Total charge density g-space grids: 0.0559070817
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.520402463417668
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na 0.00089177 -0.00398554 0.00568074
2 1 Na -0.00043094 -0.00296508 -0.00135568
3 1 Na -0.00241582 0.00145974 -0.00282329
4 1 Na -0.00209358 -0.00125819 -0.00448214
5 1 Na 0.00399588 0.00216526 0.00419372
6 1 Na -0.00233240 0.00109988 0.00292430
7 1 Na -0.00301225 0.00060070 0.00314495
8 1 Na -0.00004915 0.00111349 0.00167960
9 1 Na 0.00251465 0.00180536 -0.00369321
10 1 Na 0.00614055 -0.00239610 0.00123746
11 1 Na -0.00229746 -0.00260616 0.00269658
12 1 Na -0.00286050 0.00546630 -0.00461439
13 1 Na -0.00284009 0.00257817 0.00203352
14 1 Na 0.00298387 0.00323217 0.00154911
15 1 Na 0.00460409 0.00241522 -0.00321250
16 1 Na -0.00043570 -0.00074812 -0.00632506
17 1 Na 0.00295464 -0.00251740 -0.00105011
18 1 Na -0.00296110 0.00171008 0.00238855
19 1 Na -0.00143085 -0.00308337 0.00486849
20 1 Na 0.00141298 0.00339288 0.00108290
21 1 Na -0.00112669 -0.00209909 -0.00202784
22 1 Na 0.00108417 -0.00225184 -0.00364244
23 1 Na 0.00145833 -0.00253948 -0.00101637
24 1 Na -0.00325539 0.00333064 -0.00509527
25 1 Na 0.00015282 0.00413036 0.00178978
26 1 Na 0.00072431 -0.00043130 -0.00601826
27 1 Na 0.00058747 -0.00103074 0.00067848
28 1 Na 0.00311701 -0.00385220 -0.00315063
29 1 Na 0.00270814 -0.00093378 -0.00131918
30 1 Na -0.00603465 -0.00348423 -0.00369838
31 1 Na 0.00473365 0.00387884 0.00260688
32 1 Na 0.00358507 -0.00218535 0.00078724
33 1 Na -0.00211568 -0.00218090 -0.00325393
34 1 Na 0.00374616 -0.00268316 0.00274454
35 1 Na 0.00245276 -0.00283905 0.00229033
36 1 Na 0.00345198 -0.00004641 -0.00344646
37 1 Na 0.00406758 0.00284675 -0.00186701
38 1 Na -0.00205233 0.00372733 0.00042141
39 1 Na -0.00400430 -0.00428125 -0.00203464
40 1 Na -0.00208848 -0.00249495 -0.00530135
41 1 Na -0.00453332 -0.00474985 0.00042555
42 1 Na -0.00154055 -0.00020981 0.00076092
43 1 Na 0.00035240 -0.00141615 -0.00227408
44 1 Na 0.00395936 0.00136637 -0.00265864
45 1 Na 0.00225733 0.00123494 -0.00116040
46 1 Na 0.00470011 -0.00143491 -0.00220527
47 1 Na -0.00218003 0.00390172 0.00018201
48 1 Na -0.00017359 0.00088477 -0.00274938
49 1 Na -0.00007666 0.00471647 -0.00251002
50 1 Na -0.00230127 -0.00177255 0.00430177
51 1 Na -0.00179271 -0.00265860 -0.00237694
52 1 Na -0.00185791 -0.00135638 -0.00327170
53 1 Na -0.00011925 -0.00292063 0.00132776
54 1 Na -0.00396564 -0.00348921 -0.00559919
55 1 Na -0.00040579 0.00397371 0.00163515
56 1 Na 0.00481191 -0.00283188 0.00158556
57 1 Na -0.00438290 -0.00045120 0.00010536
58 1 Na 0.00461692 -0.00319262 0.00371953
59 1 Na 0.00506189 -0.00185399 0.00317632
60 1 Na 0.00409429 -0.00297375 -0.00291657
61 1 Na -0.00075305 -0.00402200 -0.00124800
62 1 Na 0.00114332 -0.00099454 -0.00369498
63 1 Na 0.00381124 -0.00472536 0.00659029
64 1 Na 0.00037053 0.00380866 -0.00427079
65 1 Na -0.00140206 0.00242963 -0.00303352
66 1 Na -0.00398774 -0.00543541 0.00373681
67 1 Na 0.00300717 -0.00357143 -0.00413932
68 1 Na -0.00437329 -0.00362664 -0.00193766
69 1 Na 0.00073670 0.00438184 -0.00516659
70 1 Na 0.00148608 -0.00637612 -0.00282197
71 1 Na -0.00369141 0.00253189 -0.00702959
72 1 Na -0.00193879 -0.00280148 -0.00137365
73 1 Na -0.00152735 0.00267511 -0.00135827
74 1 Na 0.00058988 0.00122187 0.00466078
75 1 Na -0.00374409 0.00082084 -0.00139999
76 1 Na 0.00372372 -0.00436478 -0.00334858
77 1 Na -0.00252803 -0.00265659 0.00267178
78 1 Na 0.00091560 -0.00356674 -0.00190279
79 1 Na 0.00261559 -0.00454152 0.00236904
80 1 Na -0.00451172 -0.00104071 -0.00082417
81 1 Na -0.00089359 0.00288567 0.00102155
82 1 Na -0.00160943 0.00184009 -0.00159271
83 1 Na 0.00136908 0.00269500 -0.00292190
84 1 Na -0.00000587 -0.00295041 -0.00518631
85 1 Na -0.00085292 -0.00366385 -0.00011935
86 1 Na -0.00365748 0.00060450 0.00086998
87 1 Na -0.00186438 -0.00084894 -0.00173340
88 1 Na -0.00534177 0.00401193 -0.00185630
89 1 Na -0.00264299 -0.00131749 -0.00059321
90 1 Na 0.00510804 -0.00125637 -0.00442892
91 1 Na 0.00309328 -0.00349086 0.00059969
92 1 Na 0.00137372 -0.00481865 -0.00338029
93 1 Na -0.00246506 -0.00305090 -0.00025660
94 1 Na -0.00503844 -0.00227855 -0.00162871
95 1 Na 0.00011817 0.00487418 0.00387102
96 1 Na 0.00391956 -0.00527515 0.00264270
97 1 Na -0.00410420 -0.00080415 0.00023109
98 1 Na 0.00312111 -0.00334573 -0.00334018
99 1 Na -0.00148276 -0.00102130 -0.00246151
100 1 Na -0.00255395 -0.00429841 -0.00407337
101 1 Na 0.00191261 0.00410362 -0.00178831
102 1 Na -0.00051151 0.00397571 -0.00390566
103 1 Na -0.00528267 0.00015877 -0.00485971
104 1 Na 0.00342730 -0.00256975 -0.00254103
105 1 Na 0.00297514 0.00253475 -0.00266283
106 1 Na 0.00240477 0.00039584 0.00110543
107 1 Na 0.00213867 0.00040323 0.00247395
108 1 Na 0.00145197 0.00014583 0.00331934
109 1 Na 0.00009337 -0.00347161 -0.00457146
110 1 Na -0.00321264 -0.00192401 -0.00178629
111 1 Na -0.00056081 0.00482682 -0.00321940
112 1 Na 0.00218114 0.00452511 -0.00378857
113 1 Na 0.00735218 0.00054129 0.00478455
114 1 Na 0.00333457 0.00298900 0.00237188
115 1 Na 0.00528958 -0.00188711 0.00315568
116 1 Na -0.00441514 -0.00174008 -0.00199697
117 1 Na -0.00270393 -0.00175617 0.00597142
118 1 Na -0.00218882 0.00489798 0.00553206
119 1 Na -0.00201059 -0.00172532 0.00326273
120 1 Na 0.00271174 -0.00541192 -0.00629518
121 1 Na 0.00267518 -0.00181431 -0.00110266
122 1 Na -0.00177979 -0.00258235 0.00187190
123 1 Na -0.00436575 -0.00317488 0.00491773
124 1 Na 0.00192341 0.00328899 0.00191163
125 1 Na 0.00484555 0.00453592 0.00166965
126 1 Na -0.00312603 -0.00244271 -0.00242148
127 1 Na -0.00256668 -0.00226588 0.00144779
128 1 Na 0.00064380 0.00377600 -0.00465436
SUM OF ATOMIC FORCES 0.00822414 -0.06620418 -0.08478786 0.10788703
Centre of mass motion (COM): x = 0.0000081672
y = 0.0000076421
z = 0.0000044741
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 62
TIME [fs] = 31.000000
CONSERVED QUANTITY [hartree] = -0.603730657939E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 303.08 278.36
ENERGY DRIFT PER ATOM [K] = 0.135858293690E+03 0.256024670933E+02
POTENTIAL ENERGY[hartree] = -0.603752040246E+04 -0.603756537139E+04
KINETIC ENERGY [hartree] = 0.200881896933E+00 0.204434458641E+00
TEMPERATURE [K] = 332.984 338.873
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4309
Total number of matrix elements: 349029
Average number of particle pairs: 68
Maximum number of particle pairs: 88
Average number of matrix element: 5454
Maximum number of matrix elements: 7128
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4117
Percentage non-zero blocks: 49.87
Average number of blocks per CPU: 65
Maximum number of blocks per CPU: 80
Average number of matrix elements per CPU: 5221
Maximum number of matrix elements per CPU: 6490
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389896669 0.0610103331
Core density on regular grids: 1151.9948740459 -0.0051259541
Total charge density on r-space grids: 0.0558843791
Total charge density g-space grids: 0.0558843791
1 Broy./Diag. 0.10E+00 4.7 0.02142512 -6037.5114996518 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389892971 0.0610107029
Core density on regular grids: 1151.9948740459 -0.0051259541
Total charge density on r-space grids: 0.0558847488
Total charge density g-space grids: 0.0558847488
2 Broy./Diag. 0.10E+00 6.8 0.00029715 -6037.5017553188 9.74E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389874166 0.0610125834
Core density on regular grids: 1151.9948740459 -0.0051259541
Total charge density on r-space grids: 0.0558866293
Total charge density g-space grids: 0.0558866293
3 Broy./Diag. 0.10E+00 7.7 0.00138327 -6037.5059290689 -4.17E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389865862 0.0610134138
Core density on regular grids: 1151.9948740459 -0.0051259541
Total charge density on r-space grids: 0.0558874597
Total charge density g-space grids: 0.0558874597
4 Broy./Diag. 0.10E+00 8.1 0.00034379 -6037.5096300282 -3.70E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389856581 0.0610143419
Core density on regular grids: 1151.9948740459 -0.0051259541
Total charge density on r-space grids: 0.0558883879
Total charge density g-space grids: 0.0558883879
5 Broy./Diag. 0.10E+00 8.7 0.00040508 -6037.5129462774 -3.32E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389857293 0.0610142707
Core density on regular grids: 1151.9948740459 -0.0051259541
Total charge density on r-space grids: 0.0558883167
Total charge density g-space grids: 0.0558883167
6 Broy./Diag. 0.10E+00 9.5 0.00011318 -6037.5144389452 -1.49E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389860831 0.0610139169
Core density on regular grids: 1151.9948740459 -0.0051259541
Total charge density on r-space grids: 0.0558879628
Total charge density g-space grids: 0.0558879628
7 Broy./Diag. 0.10E+00 10.4 0.00040789 -6037.5147211465 -2.82E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389860943 0.0610139057
Core density on regular grids: 1151.9948740459 -0.0051259541
Total charge density on r-space grids: 0.0558879516
Total charge density g-space grids: 0.0558879516
8 Broy./Diag. 0.10E+00 11.5 0.00003445 -6037.5158489137 -1.13E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389861061 0.0610138939
Core density on regular grids: 1151.9948740459 -0.0051259541
Total charge density on r-space grids: 0.0558879398
Total charge density g-space grids: 0.0558879398
9 Broy./Diag. 0.10E+00 12.7 0.00009854 -6037.5161556821 -3.07E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389860885 0.0610139115
Core density on regular grids: 1151.9948740459 -0.0051259541
Total charge density on r-space grids: 0.0558879574
Total charge density g-space grids: 0.0558879574
10 Broy./Diag. 0.10E+00 14.1 0.00003767 -6037.5164758106 -3.20E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389860748 0.0610139252
Core density on regular grids: 1151.9948740459 -0.0051259541
Total charge density on r-space grids: 0.0558879712
Total charge density g-space grids: 0.0558879712
11 Broy./Diag. 0.10E+00 14.1 0.00002766 -6037.5165876741 -1.12E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389860670 0.0610139330
Core density on regular grids: 1151.9948740459 -0.0051259541
Total charge density on r-space grids: 0.0558879789
Total charge density g-space grids: 0.0558879789
12 Broy./Diag. 0.10E+00 14.2 0.00001627 -6037.5165833412 4.33E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389860618 0.0610139382
Core density on regular grids: 1151.9948740459 -0.0051259541
Total charge density on r-space grids: 0.0558879841
Total charge density g-space grids: 0.0558879841
13 Broy./Diag. 0.10E+00 14.2 0.00001274 -6037.5165054757 7.79E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389860649 0.0610139351
Core density on regular grids: 1151.9948740459 -0.0051259541
Total charge density on r-space grids: 0.0558879811
Total charge density g-space grids: 0.0558879811
14 Broy./Diag. 0.10E+00 14.2 0.00000436 -6037.5164636769 4.18E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389860731 0.0610139269
Core density on regular grids: 1151.9948740459 -0.0051259541
Total charge density on r-space grids: 0.0558879728
Total charge density g-space grids: 0.0558879728
15 Broy./Diag. 0.10E+00 14.2 0.00001088 -6037.5164465838 1.71E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389860724 0.0610139276
Core density on regular grids: 1151.9948740459 -0.0051259541
Total charge density on r-space grids: 0.0558879736
Total charge density g-space grids: 0.0558879736
16 Broy./Diag. 0.10E+00 14.2 0.00000082 -6037.5164142411 3.23E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389860681 0.0610139319
Core density on regular grids: 1151.9948740459 -0.0051259541
Total charge density on r-space grids: 0.0558879778
Total charge density g-space grids: 0.0558879778
17 Broy./Diag. 0.10E+00 14.2 0.00000382 -6037.5164107560 3.49E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389860680 0.0610139320
Core density on regular grids: 1151.9948740459 -0.0051259541
Total charge density on r-space grids: 0.0558879779
Total charge density g-space grids: 0.0558879779
18 Broy./Diag. 0.10E+00 14.2 0.00000034 -6037.5164039788 6.78E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389860679 0.0610139321
Core density on regular grids: 1151.9948740459 -0.0051259541
Total charge density on r-space grids: 0.0558879780
Total charge density g-space grids: 0.0558879780
19 Broy./Diag. 0.10E+00 14.1 0.00000116 -6037.5164010328 2.95E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389860682 0.0610139318
Core density on regular grids: 1151.9948740459 -0.0051259541
Total charge density on r-space grids: 0.0558879777
Total charge density g-space grids: 0.0558879777
20 Broy./Diag. 0.10E+00 14.1 0.00000063 -6037.5163980595 2.97E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389860684 0.0610139316
Core density on regular grids: 1151.9948740459 -0.0051259541
Total charge density on r-space grids: 0.0558879775
Total charge density g-space grids: 0.0558879775
21 Broy./Diag. 0.10E+00 14.1 0.00000046 -6037.5163971159 9.44E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389860685 0.0610139315
Core density on regular grids: 1151.9948740459 -0.0051259541
Total charge density on r-space grids: 0.0558879775
Total charge density g-space grids: 0.0558879775
22 Broy./Diag. 0.10E+00 14.2 0.00000020 -6037.5163974857 -3.70E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389860685 0.0610139315
Core density on regular grids: 1151.9948740459 -0.0051259541
Total charge density on r-space grids: 0.0558879774
Total charge density g-space grids: 0.0558879774
23 Broy./Diag. 0.10E+00 14.1 0.00000022 -6037.5163988773 -1.39E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389860685 0.0610139315
Core density on regular grids: 1151.9948740459 -0.0051259541
Total charge density on r-space grids: 0.0558879775
Total charge density g-space grids: 0.0558879775
24 Broy./Diag. 0.10E+00 14.1 0.00000004 -6037.5163993285 -4.51E-07
*** SCF run converged in 24 steps ***
Electronic density on regular grids: -1151.9389860685 0.0610139315
Core density on regular grids: 1151.9948740459 -0.0051259541
Total charge density on r-space grids: 0.0558879775
Total charge density g-space grids: 0.0558879775
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.98075814475351
Hartree energy: 3418.65066195804638
Exchange-correlation energy: -901.49991405511776
Electronic entropic energy: -0.01716049040294
Fermi energy: 0.04137973420375
Total energy: -6037.51639932850594
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 9.004609 -0.004609
2 Na 1 8.994751 0.005249
3 Na 1 9.008965 -0.008965
4 Na 1 8.983101 0.016899
5 Na 1 9.002401 -0.002401
6 Na 1 9.002668 -0.002668
7 Na 1 8.991279 0.008721
8 Na 1 8.983080 0.016920
9 Na 1 9.007768 -0.007768
10 Na 1 8.994453 0.005547
11 Na 1 8.990926 0.009074
12 Na 1 9.010395 -0.010395
13 Na 1 9.003591 -0.003591
14 Na 1 9.002791 -0.002791
15 Na 1 8.986427 0.013573
16 Na 1 8.970492 0.029508
17 Na 1 9.004305 -0.004305
18 Na 1 8.990097 0.009903
19 Na 1 9.014203 -0.014203
20 Na 1 9.019636 -0.019636
21 Na 1 8.984845 0.015155
22 Na 1 9.008300 -0.008300
23 Na 1 8.986349 0.013651
24 Na 1 8.958560 0.041440
25 Na 1 9.008408 -0.008408
26 Na 1 8.978726 0.021274
27 Na 1 9.025330 -0.025330
28 Na 1 8.992759 0.007241
29 Na 1 8.998223 0.001777
30 Na 1 8.991870 0.008130
31 Na 1 9.010435 -0.010435
32 Na 1 8.993115 0.006885
33 Na 1 8.979715 0.020285
34 Na 1 9.022966 -0.022966
35 Na 1 9.003811 -0.003811
36 Na 1 9.006161 -0.006161
37 Na 1 9.030202 -0.030202
38 Na 1 9.004016 -0.004016
39 Na 1 8.998805 0.001195
40 Na 1 9.001795 -0.001795
41 Na 1 9.025509 -0.025509
42 Na 1 8.997007 0.002993
43 Na 1 9.019256 -0.019256
44 Na 1 8.987162 0.012838
45 Na 1 8.991554 0.008446
46 Na 1 8.995018 0.004982
47 Na 1 9.014734 -0.014734
48 Na 1 8.991667 0.008333
49 Na 1 9.010321 -0.010321
50 Na 1 9.021983 -0.021983
51 Na 1 8.996621 0.003379
52 Na 1 9.013842 -0.013842
53 Na 1 8.983610 0.016390
54 Na 1 9.011577 -0.011577
55 Na 1 9.006754 -0.006754
56 Na 1 9.016231 -0.016231
57 Na 1 9.004466 -0.004466
58 Na 1 8.996803 0.003197
59 Na 1 8.998845 0.001155
60 Na 1 8.998993 0.001007
61 Na 1 8.974512 0.025488
62 Na 1 9.016785 -0.016785
63 Na 1 9.008364 -0.008364
64 Na 1 9.022977 -0.022977
65 Na 1 8.970984 0.029016
66 Na 1 8.999720 0.000280
67 Na 1 8.981947 0.018053
68 Na 1 8.966597 0.033403
69 Na 1 8.999230 0.000770
70 Na 1 8.991369 0.008631
71 Na 1 8.974006 0.025994
72 Na 1 9.028219 -0.028219
73 Na 1 8.984942 0.015058
74 Na 1 9.004282 -0.004282
75 Na 1 9.012193 -0.012193
76 Na 1 8.981450 0.018550
77 Na 1 9.004004 -0.004004
78 Na 1 9.004135 -0.004135
79 Na 1 9.004563 -0.004563
80 Na 1 9.014218 -0.014218
81 Na 1 8.977117 0.022883
82 Na 1 8.997380 0.002620
83 Na 1 9.004593 -0.004593
84 Na 1 9.009827 -0.009827
85 Na 1 9.003126 -0.003126
86 Na 1 8.998567 0.001433
87 Na 1 9.008147 -0.008147
88 Na 1 9.012572 -0.012572
89 Na 1 8.998396 0.001604
90 Na 1 8.991673 0.008327
91 Na 1 8.996082 0.003918
92 Na 1 9.000831 -0.000831
93 Na 1 8.988462 0.011538
94 Na 1 8.984104 0.015896
95 Na 1 8.978412 0.021588
96 Na 1 9.019344 -0.019344
97 Na 1 8.976691 0.023309
98 Na 1 9.010134 -0.010134
99 Na 1 9.012346 -0.012346
100 Na 1 9.012787 -0.012787
101 Na 1 9.022018 -0.022018
102 Na 1 8.970802 0.029198
103 Na 1 8.998993 0.001007
104 Na 1 9.022569 -0.022569
105 Na 1 8.988459 0.011541
106 Na 1 8.991768 0.008232
107 Na 1 9.004279 -0.004279
108 Na 1 8.992270 0.007730
109 Na 1 9.013508 -0.013508
110 Na 1 9.012478 -0.012478
111 Na 1 9.006456 -0.006456
112 Na 1 9.016770 -0.016770
113 Na 1 8.983831 0.016169
114 Na 1 8.990104 0.009896
115 Na 1 8.996114 0.003886
116 Na 1 8.985574 0.014426
117 Na 1 9.019524 -0.019524
118 Na 1 9.000714 -0.000714
119 Na 1 8.987296 0.012704
120 Na 1 9.020619 -0.020619
121 Na 1 8.995638 0.004362
122 Na 1 8.999337 0.000663
123 Na 1 9.017977 -0.017977
124 Na 1 9.006381 -0.006381
125 Na 1 9.019449 -0.019449
126 Na 1 8.993342 0.006658
127 Na 1 8.981696 0.018304
128 Na 1 9.004664 -0.004664
# Total charge 1152.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.008 -0.008
2 Na 1 9.000 9.003 -0.003
3 Na 1 9.000 9.002 -0.002
4 Na 1 9.000 9.000 -0.000
5 Na 1 9.000 9.009 -0.009
6 Na 1 9.000 9.005 -0.005
7 Na 1 9.000 9.012 -0.012
8 Na 1 9.000 9.003 -0.003
9 Na 1 9.000 9.007 -0.007
10 Na 1 9.000 9.003 -0.003
11 Na 1 9.000 8.996 0.004
12 Na 1 9.000 9.000 -0.000
13 Na 1 9.000 9.003 -0.003
14 Na 1 9.000 9.010 -0.010
15 Na 1 9.000 9.001 -0.001
16 Na 1 9.000 9.002 -0.002
17 Na 1 9.000 9.011 -0.011
18 Na 1 9.000 9.001 -0.001
19 Na 1 9.000 9.005 -0.005
20 Na 1 9.000 9.004 -0.004
21 Na 1 9.000 9.001 -0.001
22 Na 1 9.000 9.009 -0.009
23 Na 1 9.000 9.013 -0.013
24 Na 1 9.000 8.998 0.002
25 Na 1 9.000 9.007 -0.007
26 Na 1 9.000 8.999 0.001
27 Na 1 9.000 9.006 -0.006
28 Na 1 9.000 9.008 -0.008
29 Na 1 9.000 9.005 -0.005
30 Na 1 9.000 9.006 -0.006
31 Na 1 9.000 9.007 -0.007
32 Na 1 9.000 9.003 -0.003
33 Na 1 9.000 9.006 -0.006
34 Na 1 9.000 9.009 -0.009
35 Na 1 9.000 9.008 -0.008
36 Na 1 9.000 9.003 -0.003
37 Na 1 9.000 9.007 -0.007
38 Na 1 9.000 9.004 -0.004
39 Na 1 9.000 8.998 0.002
40 Na 1 9.000 9.006 -0.006
41 Na 1 9.000 9.004 -0.004
42 Na 1 9.000 9.001 -0.001
43 Na 1 9.000 9.000 -0.000
44 Na 1 9.000 9.002 -0.002
45 Na 1 9.000 9.006 -0.006
46 Na 1 9.000 9.003 -0.003
47 Na 1 9.000 9.001 -0.001
48 Na 1 9.000 9.000 0.000
49 Na 1 9.000 9.008 -0.008
50 Na 1 9.000 9.004 -0.004
51 Na 1 9.000 9.000 -0.000
52 Na 1 9.000 9.005 -0.005
53 Na 1 9.000 9.003 -0.003
54 Na 1 9.000 9.007 -0.007
55 Na 1 9.000 9.004 -0.004
56 Na 1 9.000 8.999 0.001
57 Na 1 9.000 8.993 0.007
58 Na 1 9.000 9.007 -0.007
59 Na 1 9.000 9.001 -0.001
60 Na 1 9.000 9.001 -0.001
61 Na 1 9.000 9.003 -0.003
62 Na 1 9.000 8.997 0.003
63 Na 1 9.000 9.000 -0.000
64 Na 1 9.000 9.007 -0.007
65 Na 1 9.000 9.009 -0.009
66 Na 1 9.000 9.002 -0.002
67 Na 1 9.000 9.006 -0.006
68 Na 1 9.000 9.006 -0.006
69 Na 1 9.000 9.010 -0.010
70 Na 1 9.000 9.004 -0.004
71 Na 1 9.000 9.000 -0.000
72 Na 1 9.000 9.001 -0.001
73 Na 1 9.000 8.999 0.001
74 Na 1 9.000 9.006 -0.006
75 Na 1 9.000 9.000 0.000
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.008 -0.008
78 Na 1 9.000 9.003 -0.003
79 Na 1 9.000 9.003 -0.003
80 Na 1 9.000 9.000 -0.000
81 Na 1 9.000 9.010 -0.010
82 Na 1 9.000 9.004 -0.004
83 Na 1 9.000 9.011 -0.011
84 Na 1 9.000 9.001 -0.001
85 Na 1 9.000 9.005 -0.005
86 Na 1 9.000 9.006 -0.006
87 Na 1 9.000 9.004 -0.004
88 Na 1 9.000 9.007 -0.007
89 Na 1 9.000 9.008 -0.008
90 Na 1 9.000 9.002 -0.002
91 Na 1 9.000 9.002 -0.002
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.004 -0.004
94 Na 1 9.000 9.005 -0.005
95 Na 1 9.000 9.003 -0.003
96 Na 1 9.000 9.010 -0.010
97 Na 1 9.000 8.997 0.003
98 Na 1 9.000 9.003 -0.003
99 Na 1 9.000 9.006 -0.006
100 Na 1 9.000 9.003 -0.003
101 Na 1 9.000 9.007 -0.007
102 Na 1 9.000 8.998 0.002
103 Na 1 9.000 9.004 -0.004
104 Na 1 9.000 9.007 -0.007
105 Na 1 9.000 9.000 -0.000
106 Na 1 9.000 9.010 -0.010
107 Na 1 9.000 9.002 -0.002
108 Na 1 9.000 9.000 0.000
109 Na 1 9.000 9.008 -0.008
110 Na 1 9.000 9.004 -0.004
111 Na 1 9.000 8.999 0.001
112 Na 1 9.000 9.001 -0.001
113 Na 1 9.000 9.006 -0.006
114 Na 1 9.000 9.006 -0.006
115 Na 1 9.000 8.997 0.003
116 Na 1 9.000 9.005 -0.005
117 Na 1 9.000 8.998 0.002
118 Na 1 9.000 9.003 -0.003
119 Na 1 9.000 9.001 -0.001
120 Na 1 9.000 9.003 -0.003
121 Na 1 9.000 8.999 0.001
122 Na 1 9.000 9.002 -0.002
123 Na 1 9.000 9.000 -0.000
124 Na 1 9.000 9.002 -0.002
125 Na 1 9.000 9.003 -0.003
126 Na 1 9.000 9.004 -0.004
127 Na 1 9.000 8.996 0.004
128 Na 1 9.000 9.007 -0.007
Total Charge -0.469
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389860684 0.0610139316
Core density on regular grids: 1151.9948740459 -0.0051259541
Total charge density on r-space grids: 0.0558879775
Total charge density g-space grids: 0.0558879775
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.516399129920501
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na -0.00026254 -0.00357719 0.00621613
2 1 Na -0.00080304 -0.00273880 -0.00105883
3 1 Na -0.00234295 0.00179876 -0.00264874
4 1 Na -0.00279770 -0.00064509 -0.00468258
5 1 Na 0.00327828 0.00244424 0.00409070
6 1 Na -0.00258461 0.00135237 0.00248668
7 1 Na -0.00312232 0.00089901 0.00282696
8 1 Na -0.00053996 0.00154136 0.00195090
9 1 Na 0.00290334 0.00138167 -0.00341612
10 1 Na 0.00628293 -0.00320469 0.00155141
11 1 Na -0.00212376 -0.00318623 0.00294365
12 1 Na -0.00325676 0.00574631 -0.00525691
13 1 Na -0.00301037 0.00236724 0.00248506
14 1 Na 0.00328666 0.00337017 0.00121581
15 1 Na 0.00477284 0.00170574 -0.00337102
16 1 Na -0.00111327 -0.00104964 -0.00640780
17 1 Na 0.00325481 -0.00194141 -0.00137702
18 1 Na -0.00273167 0.00142893 0.00209425
19 1 Na -0.00173429 -0.00328655 0.00506214
20 1 Na 0.00168083 0.00307660 0.00077048
21 1 Na -0.00143375 -0.00232488 -0.00276771
22 1 Na 0.00153466 -0.00241679 -0.00348665
23 1 Na 0.00085874 -0.00268091 -0.00076793
24 1 Na -0.00224106 0.00344720 -0.00515990
25 1 Na 0.00059624 0.00383561 0.00201713
26 1 Na 0.00019007 -0.00087033 0.00310167
27 1 Na 0.00043735 -0.00016928 0.00077520
28 1 Na 0.00339191 -0.00433219 -0.00316243
29 1 Na 0.00332653 -0.00111556 -0.00162464
30 1 Na -0.00535902 -0.00359042 -0.00341044
31 1 Na 0.00478189 0.00330724 0.00221812
32 1 Na 0.00390396 -0.00253843 0.00031227
33 1 Na -0.00300082 -0.00300955 -0.00423056
34 1 Na 0.00373042 -0.00219234 0.00312658
35 1 Na 0.00171557 -0.00311417 0.00263327
36 1 Na 0.00401400 0.00029263 -0.00366267
37 1 Na 0.00469043 0.00247340 -0.00165090
38 1 Na -0.00182669 0.00294887 0.00019826
39 1 Na -0.00366379 -0.00400788 -0.00274460
40 1 Na -0.00153416 -0.00268772 -0.00537421
41 1 Na -0.00465920 -0.00480373 0.00099863
42 1 Na -0.00132930 0.00015880 0.00098963
43 1 Na 0.00038039 -0.00119556 -0.00216635
44 1 Na 0.00405259 0.00189830 -0.00233770
45 1 Na 0.00288463 0.00186250 -0.00135097
46 1 Na 0.00473563 -0.00120392 -0.00173316
47 1 Na -0.00244428 0.00374137 0.00091483
48 1 Na -0.00036147 0.00025067 -0.00286145
49 1 Na 0.00057115 0.00481729 -0.00240582
50 1 Na -0.00260907 -0.00152735 0.00422410
51 1 Na -0.00244917 -0.00267949 -0.00292961
52 1 Na -0.00220713 -0.00102316 -0.00360221
53 1 Na -0.00039082 -0.00364404 0.00095721
54 1 Na -0.00410417 -0.00373577 -0.00577244
55 1 Na 0.00020344 0.00414175 0.00227346
56 1 Na -0.00479678 -0.00243878 0.00173571
57 1 Na -0.00482896 -0.00069035 0.00033979
58 1 Na 0.00344577 -0.00283348 0.00278008
59 1 Na 0.00442160 -0.00208677 0.00219479
60 1 Na 0.00413737 -0.00253974 -0.00263498
61 1 Na -0.00057480 -0.00430610 -0.00163235
62 1 Na 0.00079486 -0.00053825 -0.00369433
63 1 Na 0.00404363 -0.00483319 -0.00429341
64 1 Na -0.00008690 0.00413739 -0.00457549
65 1 Na -0.00098476 0.00200686 -0.00246947
66 1 Na -0.00406389 -0.00492948 0.00307365
67 1 Na 0.00327135 -0.00462170 -0.00438574
68 1 Na -0.00483980 -0.00394691 -0.00260377
69 1 Na 0.00040607 0.00430475 -0.00528205
70 1 Na 0.00105880 -0.00632761 -0.00188916
71 1 Na -0.00401589 0.00209648 0.00298831
72 1 Na -0.00208694 -0.00240297 -0.00113004
73 1 Na -0.00185869 0.00383855 -0.00221929
74 1 Na 0.00086276 0.00072209 -0.00486097
75 1 Na -0.00334356 0.00104776 -0.00116284
76 1 Na 0.00409390 -0.00365812 -0.00319102
77 1 Na -0.00214057 -0.00209785 0.00188981
78 1 Na 0.00057729 -0.00386264 -0.00198717
79 1 Na 0.00241663 -0.00426951 0.00288929
80 1 Na -0.00468710 -0.00239950 -0.00110647
81 1 Na -0.00065006 0.00248305 0.00019820
82 1 Na -0.00088610 0.00225640 -0.00056252
83 1 Na 0.00161343 0.00329743 -0.00315319
84 1 Na 0.00032135 -0.00335282 0.00418673
85 1 Na -0.00048477 -0.00325021 0.00013945
86 1 Na -0.00334402 0.00034438 0.00053631
87 1 Na -0.00204175 -0.00146999 -0.00189148
88 1 Na -0.00574765 0.00444551 -0.00211368
89 1 Na -0.00320115 -0.00179318 -0.00021799
90 1 Na -0.00485229 -0.00154877 -0.00420120
91 1 Na 0.00346868 -0.00364284 0.00088837
92 1 Na 0.00121400 -0.00488141 -0.00364851
93 1 Na -0.00234731 -0.00332560 0.00040442
94 1 Na -0.00441826 -0.00239688 -0.00086749
95 1 Na 0.00056217 0.00466693 0.00326866
96 1 Na 0.00369338 0.00473275 0.00284522
97 1 Na -0.00439847 -0.00107656 -0.00029825
98 1 Na 0.00303243 -0.00370154 -0.00311676
99 1 Na -0.00169973 -0.00141552 -0.00264853
100 1 Na -0.00259266 -0.00400765 -0.00400965
101 1 Na 0.00231848 0.00440757 -0.00158922
102 1 Na -0.00095674 -0.00565075 -0.00363813
103 1 Na -0.00530602 0.00062509 -0.00461871
104 1 Na 0.00321110 -0.00236197 -0.00264701
105 1 Na 0.00198708 0.00217721 -0.00276441
106 1 Na 0.00305033 0.00008654 0.00068191
107 1 Na 0.00135140 0.00159941 0.00189892
108 1 Na 0.00208903 -0.00032394 0.00351021
109 1 Na -0.00010833 -0.00358567 0.00540563
110 1 Na -0.00363815 -0.00174651 -0.00220543
111 1 Na -0.00106509 0.00530581 -0.00302324
112 1 Na 0.00152690 0.00357446 -0.00434965
113 1 Na -0.00134005 0.00084989 0.00490830
114 1 Na 0.00292529 0.00301605 0.00195491
115 1 Na -0.00453576 -0.00239649 0.00394147
116 1 Na 0.00495352 -0.00185556 -0.00142859
117 1 Na -0.00285347 -0.00140660 0.00611168
118 1 Na -0.00249257 0.00447793 0.00534561
119 1 Na -0.00221217 -0.00207540 0.00393277
120 1 Na 0.00217866 -0.00485164 -0.00633912
121 1 Na 0.00248304 -0.00161660 -0.00137664
122 1 Na -0.00190129 -0.00217310 0.00165419
123 1 Na -0.00460208 -0.00277358 0.00506031
124 1 Na 0.00162670 0.00257641 0.00217526
125 1 Na 0.00512016 0.00440610 0.00198067
126 1 Na -0.00351686 -0.00232186 -0.00282835
127 1 Na -0.00214910 -0.00169357 0.00187952
128 1 Na 0.00040585 0.00393508 -0.00480653
SUM OF ATOMIC FORCES -0.02756542 -0.06826632 -0.06964954 0.10134693
Centre of mass motion (COM): x = 0.0000082164
y = 0.0000074627
z = 0.0000042225
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 63
TIME [fs] = 31.500000
CONSERVED QUANTITY [hartree] = -0.603730284636E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 303.18 278.76
ENERGY DRIFT PER ATOM [K] = 0.145067644897E+03 0.274987397569E+02
POTENTIAL ENERGY[hartree] = -0.603751639913E+04 -0.603756459406E+04
KINETIC ENERGY [hartree] = 0.204891228242E+00 0.204441708952E+00
TEMPERATURE [K] = 339.630 338.885
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4316
Total number of matrix elements: 349596
Average number of particle pairs: 68
Maximum number of particle pairs: 88
Average number of matrix element: 5463
Maximum number of matrix elements: 7128
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4124
Percentage non-zero blocks: 49.95
Average number of blocks per CPU: 65
Maximum number of blocks per CPU: 80
Average number of matrix elements per CPU: 5230
Maximum number of matrix elements per CPU: 6490
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389671807 0.0610328193
Core density on regular grids: 1151.9948736544 -0.0051263456
Total charge density on r-space grids: 0.0559064737
Total charge density g-space grids: 0.0559064737
1 Broy./Diag. 0.10E+00 4.7 0.02217770 -6037.5064060999 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389669103 0.0610330897
Core density on regular grids: 1151.9948736544 -0.0051263456
Total charge density on r-space grids: 0.0559067441
Total charge density g-space grids: 0.0559067441
2 Broy./Diag. 0.10E+00 6.8 0.00019570 -6037.5010284689 5.38E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389653412 0.0610346588
Core density on regular grids: 1151.9948736544 -0.0051263456
Total charge density on r-space grids: 0.0559083132
Total charge density g-space grids: 0.0559083132
3 Broy./Diag. 0.10E+00 7.7 0.00104073 -6037.5041229605 -3.09E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389647769 0.0610352231
Core density on regular grids: 1151.9948736544 -0.0051263456
Total charge density on r-space grids: 0.0559088775
Total charge density g-space grids: 0.0559088775
4 Broy./Diag. 0.10E+00 8.1 0.00023757 -6037.5067838162 -2.66E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389641677 0.0610358323
Core density on regular grids: 1151.9948736544 -0.0051263456
Total charge density on r-space grids: 0.0559094867
Total charge density g-space grids: 0.0559094867
5 Broy./Diag. 0.10E+00 8.7 0.00027611 -6037.5090202202 -2.24E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389642536 0.0610357464
Core density on regular grids: 1151.9948736544 -0.0051263456
Total charge density on r-space grids: 0.0559094008
Total charge density g-space grids: 0.0559094008
6 Broy./Diag. 0.10E+00 9.5 0.00011237 -6037.5101686727 -1.15E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389645982 0.0610354018
Core density on regular grids: 1151.9948736544 -0.0051263456
Total charge density on r-space grids: 0.0559090562
Total charge density g-space grids: 0.0559090562
7 Broy./Diag. 0.10E+00 10.4 0.00036251 -6037.5105907530 -4.22E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389645976 0.0610354024
Core density on regular grids: 1151.9948736544 -0.0051263456
Total charge density on r-space grids: 0.0559090568
Total charge density g-space grids: 0.0559090568
8 Broy./Diag. 0.10E+00 11.5 0.00002992 -6037.5116535159 -1.06E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389645698 0.0610354302
Core density on regular grids: 1151.9948736544 -0.0051263456
Total charge density on r-space grids: 0.0559090847
Total charge density g-space grids: 0.0559090847
9 Broy./Diag. 0.10E+00 12.7 0.00013475 -6037.5119671923 -3.14E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389645629 0.0610354371
Core density on regular grids: 1151.9948736544 -0.0051263456
Total charge density on r-space grids: 0.0559090915
Total charge density g-space grids: 0.0559090915
10 Broy./Diag. 0.10E+00 14.1 0.00001726 -6037.5121884130 -2.21E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389645480 0.0610354520
Core density on regular grids: 1151.9948736544 -0.0051263456
Total charge density on r-space grids: 0.0559091064
Total charge density g-space grids: 0.0559091064
11 Broy./Diag. 0.10E+00 14.1 0.00003784 -6037.5121556403 3.28E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389645446 0.0610354554
Core density on regular grids: 1151.9948736544 -0.0051263456
Total charge density on r-space grids: 0.0559091098
Total charge density g-space grids: 0.0559091098
12 Broy./Diag. 0.10E+00 14.1 0.00001556 -6037.5120686203 8.70E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389645434 0.0610354566
Core density on regular grids: 1151.9948736544 -0.0051263456
Total charge density on r-space grids: 0.0559091110
Total charge density g-space grids: 0.0559091110
13 Broy./Diag. 0.10E+00 14.2 0.00001017 -6037.5119686109 1.00E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389645476 0.0610354524
Core density on regular grids: 1151.9948736544 -0.0051263456
Total charge density on r-space grids: 0.0559091068
Total charge density g-space grids: 0.0559091068
14 Broy./Diag. 0.10E+00 14.2 0.00000788 -6037.5119238059 4.48E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389645523 0.0610354477
Core density on regular grids: 1151.9948736544 -0.0051263456
Total charge density on r-space grids: 0.0559091021
Total charge density g-space grids: 0.0559091021
15 Broy./Diag. 0.10E+00 14.2 0.00000881 -6037.5119026954 2.11E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389645514 0.0610354486
Core density on regular grids: 1151.9948736544 -0.0051263456
Total charge density on r-space grids: 0.0559091030
Total charge density g-space grids: 0.0559091030
16 Broy./Diag. 0.10E+00 14.2 0.00000159 -6037.5118712639 3.14E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389645484 0.0610354516
Core density on regular grids: 1151.9948736544 -0.0051263456
Total charge density on r-space grids: 0.0559091060
Total charge density g-space grids: 0.0559091060
17 Broy./Diag. 0.10E+00 14.2 0.00000473 -6037.5118619595 9.30E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389645482 0.0610354518
Core density on regular grids: 1151.9948736544 -0.0051263456
Total charge density on r-space grids: 0.0559091062
Total charge density g-space grids: 0.0559091062
18 Broy./Diag. 0.10E+00 14.2 0.00000056 -6037.5118504077 1.16E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389645481 0.0610354519
Core density on regular grids: 1151.9948736544 -0.0051263456
Total charge density on r-space grids: 0.0559091063
Total charge density g-space grids: 0.0559091063
19 Broy./Diag. 0.10E+00 14.1 0.00000123 -6037.5118476045 2.80E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389645484 0.0610354516
Core density on regular grids: 1151.9948736544 -0.0051263456
Total charge density on r-space grids: 0.0559091060
Total charge density g-space grids: 0.0559091060
20 Broy./Diag. 0.10E+00 14.1 0.00000070 -6037.5118454347 2.17E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389645486 0.0610354514
Core density on regular grids: 1151.9948736544 -0.0051263456
Total charge density on r-space grids: 0.0559091058
Total charge density g-space grids: 0.0559091058
21 Broy./Diag. 0.10E+00 14.1 0.00000039 -6037.5118449996 4.35E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389645487 0.0610354513
Core density on regular grids: 1151.9948736544 -0.0051263456
Total charge density on r-space grids: 0.0559091057
Total charge density g-space grids: 0.0559091057
22 Broy./Diag. 0.10E+00 14.1 0.00000025 -6037.5118457786 -7.79E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389645487 0.0610354513
Core density on regular grids: 1151.9948736544 -0.0051263456
Total charge density on r-space grids: 0.0559091057
Total charge density g-space grids: 0.0559091057
23 Broy./Diag. 0.10E+00 14.1 0.00000027 -6037.5118475553 -1.78E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389645487 0.0610354513
Core density on regular grids: 1151.9948736544 -0.0051263456
Total charge density on r-space grids: 0.0559091057
Total charge density g-space grids: 0.0559091057
24 Broy./Diag. 0.10E+00 14.1 0.00000005 -6037.5118483244 -7.69E-07
*** SCF run converged in 24 steps ***
Electronic density on regular grids: -1151.9389645487 0.0610354513
Core density on regular grids: 1151.9948736544 -0.0051263456
Total charge density on r-space grids: 0.0559091057
Total charge density g-space grids: 0.0559091057
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3810.99083868063917
Hartree energy: 3418.64690651751835
Exchange-correlation energy: -901.50176030506725
Electronic entropic energy: -0.01708833131210
Fermi energy: 0.04135302304029
Total energy: -6037.51184832443505
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 9.007338 -0.007338
2 Na 1 8.988842 0.011158
3 Na 1 9.008580 -0.008580
4 Na 1 8.983464 0.016536
5 Na 1 9.005299 -0.005299
6 Na 1 8.999731 0.000269
7 Na 1 8.978356 0.021644
8 Na 1 8.982917 0.017083
9 Na 1 9.007456 -0.007456
10 Na 1 8.994733 0.005267
11 Na 1 8.992959 0.007041
12 Na 1 9.012223 -0.012223
13 Na 1 9.004239 -0.004239
14 Na 1 8.996728 0.003272
15 Na 1 8.986645 0.013355
16 Na 1 8.973512 0.026488
17 Na 1 9.002208 -0.002208
18 Na 1 8.989732 0.010268
19 Na 1 9.014446 -0.014446
20 Na 1 9.019807 -0.019807
21 Na 1 8.983735 0.016265
22 Na 1 9.009224 -0.009224
23 Na 1 8.986025 0.013975
24 Na 1 8.959564 0.040436
25 Na 1 9.009684 -0.009684
26 Na 1 8.978823 0.021177
27 Na 1 9.026258 -0.026258
28 Na 1 8.992245 0.007755
29 Na 1 8.997456 0.002544
30 Na 1 8.997346 0.002654
31 Na 1 9.007938 -0.007938
32 Na 1 8.997447 0.002553
33 Na 1 8.983802 0.016198
34 Na 1 9.022904 -0.022904
35 Na 1 9.004940 -0.004940
36 Na 1 9.006613 -0.006613
37 Na 1 9.030796 -0.030796
38 Na 1 8.990491 0.009509
39 Na 1 8.998267 0.001733
40 Na 1 9.007757 -0.007757
41 Na 1 9.025447 -0.025447
42 Na 1 8.996742 0.003258
43 Na 1 9.019848 -0.019848
44 Na 1 8.987049 0.012951
45 Na 1 8.997381 0.002619
46 Na 1 8.992239 0.007761
47 Na 1 9.021088 -0.021088
48 Na 1 8.991036 0.008964
49 Na 1 9.009895 -0.009895
50 Na 1 9.025679 -0.025679
51 Na 1 8.995795 0.004205
52 Na 1 9.013428 -0.013428
53 Na 1 8.984650 0.015350
54 Na 1 9.013060 -0.013060
55 Na 1 9.007013 -0.007013
56 Na 1 9.017171 -0.017171
57 Na 1 9.001173 -0.001173
58 Na 1 8.997090 0.002910
59 Na 1 8.998468 0.001532
60 Na 1 8.998797 0.001203
61 Na 1 8.976071 0.023929
62 Na 1 9.017621 -0.017621
63 Na 1 8.997691 0.002309
64 Na 1 9.023575 -0.023575
65 Na 1 8.971186 0.028814
66 Na 1 9.000415 -0.000415
67 Na 1 8.978424 0.021576
68 Na 1 8.970673 0.029327
69 Na 1 8.999095 0.000905
70 Na 1 8.994097 0.005903
71 Na 1 8.970945 0.029055
72 Na 1 9.028012 -0.028012
73 Na 1 8.984806 0.015194
74 Na 1 8.998195 0.001805
75 Na 1 9.011971 -0.011971
76 Na 1 8.979422 0.020578
77 Na 1 9.006898 -0.006898
78 Na 1 8.990958 0.009042
79 Na 1 9.007997 -0.007997
80 Na 1 9.014229 -0.014229
81 Na 1 8.982397 0.017603
82 Na 1 8.997172 0.002828
83 Na 1 9.005510 -0.005510
84 Na 1 9.007055 -0.007055
85 Na 1 9.004482 -0.004482
86 Na 1 8.999435 0.000565
87 Na 1 9.009364 -0.009364
88 Na 1 9.011092 -0.011092
89 Na 1 8.995405 0.004595
90 Na 1 8.992301 0.007699
91 Na 1 8.996664 0.003336
92 Na 1 9.001890 -0.001890
93 Na 1 8.987443 0.012557
94 Na 1 8.988224 0.011776
95 Na 1 8.978118 0.021882
96 Na 1 9.023079 -0.023079
97 Na 1 8.976706 0.023294
98 Na 1 9.009860 -0.009860
99 Na 1 9.012351 -0.012351
100 Na 1 9.014176 -0.014176
101 Na 1 9.021258 -0.021258
102 Na 1 8.973307 0.026693
103 Na 1 8.994142 0.005858
104 Na 1 9.024887 -0.024887
105 Na 1 8.988686 0.011314
106 Na 1 8.992215 0.007785
107 Na 1 9.005109 -0.005109
108 Na 1 8.979489 0.020511
109 Na 1 9.016550 -0.016550
110 Na 1 9.010286 -0.010286
111 Na 1 9.007726 -0.007726
112 Na 1 9.014881 -0.014881
113 Na 1 8.987258 0.012742
114 Na 1 8.991549 0.008451
115 Na 1 8.998448 0.001552
116 Na 1 8.987645 0.012355
117 Na 1 9.028876 -0.028876
118 Na 1 9.000291 -0.000291
119 Na 1 8.989064 0.010936
120 Na 1 9.020106 -0.020106
121 Na 1 8.995379 0.004621
122 Na 1 8.999124 0.000876
123 Na 1 9.015659 -0.015659
124 Na 1 9.006037 -0.006037
125 Na 1 9.022379 -0.022379
126 Na 1 8.989550 0.010450
127 Na 1 8.985975 0.014025
128 Na 1 9.005539 -0.005539
# Total charge 1152.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.008 -0.008
2 Na 1 9.000 9.002 -0.002
3 Na 1 9.000 9.002 -0.002
4 Na 1 9.000 9.000 -0.000
5 Na 1 9.000 9.009 -0.009
6 Na 1 9.000 9.005 -0.005
7 Na 1 9.000 9.011 -0.011
8 Na 1 9.000 9.002 -0.002
9 Na 1 9.000 9.008 -0.008
10 Na 1 9.000 9.003 -0.003
11 Na 1 9.000 8.996 0.004
12 Na 1 9.000 9.000 -0.000
13 Na 1 9.000 9.003 -0.003
14 Na 1 9.000 9.009 -0.009
15 Na 1 9.000 9.001 -0.001
16 Na 1 9.000 9.002 -0.002
17 Na 1 9.000 9.011 -0.011
18 Na 1 9.000 9.001 -0.001
19 Na 1 9.000 9.005 -0.005
20 Na 1 9.000 9.004 -0.004
21 Na 1 9.000 9.001 -0.001
22 Na 1 9.000 9.009 -0.009
23 Na 1 9.000 9.013 -0.013
24 Na 1 9.000 8.998 0.002
25 Na 1 9.000 9.007 -0.007
26 Na 1 9.000 8.999 0.001
27 Na 1 9.000 9.006 -0.006
28 Na 1 9.000 9.008 -0.008
29 Na 1 9.000 9.005 -0.005
30 Na 1 9.000 9.006 -0.006
31 Na 1 9.000 9.008 -0.008
32 Na 1 9.000 9.003 -0.003
33 Na 1 9.000 9.005 -0.005
34 Na 1 9.000 9.009 -0.009
35 Na 1 9.000 9.008 -0.008
36 Na 1 9.000 9.003 -0.003
37 Na 1 9.000 9.007 -0.007
38 Na 1 9.000 9.004 -0.004
39 Na 1 9.000 8.998 0.002
40 Na 1 9.000 9.005 -0.005
41 Na 1 9.000 9.004 -0.004
42 Na 1 9.000 9.001 -0.001
43 Na 1 9.000 9.000 -0.000
44 Na 1 9.000 9.002 -0.002
45 Na 1 9.000 9.006 -0.006
46 Na 1 9.000 9.004 -0.004
47 Na 1 9.000 9.002 -0.002
48 Na 1 9.000 8.999 0.001
49 Na 1 9.000 9.008 -0.008
50 Na 1 9.000 9.004 -0.004
51 Na 1 9.000 9.000 -0.000
52 Na 1 9.000 9.005 -0.005
53 Na 1 9.000 9.003 -0.003
54 Na 1 9.000 9.007 -0.007
55 Na 1 9.000 9.004 -0.004
56 Na 1 9.000 8.999 0.001
57 Na 1 9.000 8.992 0.008
58 Na 1 9.000 9.007 -0.007
59 Na 1 9.000 9.001 -0.001
60 Na 1 9.000 9.002 -0.002
61 Na 1 9.000 9.003 -0.003
62 Na 1 9.000 8.997 0.003
63 Na 1 9.000 9.000 0.000
64 Na 1 9.000 9.007 -0.007
65 Na 1 9.000 9.009 -0.009
66 Na 1 9.000 9.002 -0.002
67 Na 1 9.000 9.006 -0.006
68 Na 1 9.000 9.006 -0.006
69 Na 1 9.000 9.010 -0.010
70 Na 1 9.000 9.004 -0.004
71 Na 1 9.000 9.000 0.000
72 Na 1 9.000 9.001 -0.001
73 Na 1 9.000 8.999 0.001
74 Na 1 9.000 9.005 -0.005
75 Na 1 9.000 9.000 0.000
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.007 -0.007
78 Na 1 9.000 9.002 -0.002
79 Na 1 9.000 9.003 -0.003
80 Na 1 9.000 9.000 -0.000
81 Na 1 9.000 9.010 -0.010
82 Na 1 9.000 9.005 -0.005
83 Na 1 9.000 9.011 -0.011
84 Na 1 9.000 9.000 -0.000
85 Na 1 9.000 9.005 -0.005
86 Na 1 9.000 9.006 -0.006
87 Na 1 9.000 9.004 -0.004
88 Na 1 9.000 9.007 -0.007
89 Na 1 9.000 9.008 -0.008
90 Na 1 9.000 9.002 -0.002
91 Na 1 9.000 9.002 -0.002
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.004 -0.004
94 Na 1 9.000 9.005 -0.005
95 Na 1 9.000 9.003 -0.003
96 Na 1 9.000 9.010 -0.010
97 Na 1 9.000 8.997 0.003
98 Na 1 9.000 9.003 -0.003
99 Na 1 9.000 9.006 -0.006
100 Na 1 9.000 9.002 -0.002
101 Na 1 9.000 9.007 -0.007
102 Na 1 9.000 8.998 0.002
103 Na 1 9.000 9.004 -0.004
104 Na 1 9.000 9.007 -0.007
105 Na 1 9.000 9.000 -0.000
106 Na 1 9.000 9.010 -0.010
107 Na 1 9.000 9.002 -0.002
108 Na 1 9.000 8.999 0.001
109 Na 1 9.000 9.009 -0.009
110 Na 1 9.000 9.004 -0.004
111 Na 1 9.000 8.999 0.001
112 Na 1 9.000 9.000 -0.000
113 Na 1 9.000 9.006 -0.006
114 Na 1 9.000 9.006 -0.006
115 Na 1 9.000 8.997 0.003
116 Na 1 9.000 9.005 -0.005
117 Na 1 9.000 8.998 0.002
118 Na 1 9.000 9.003 -0.003
119 Na 1 9.000 9.000 -0.000
120 Na 1 9.000 9.003 -0.003
121 Na 1 9.000 8.999 0.001
122 Na 1 9.000 9.002 -0.002
123 Na 1 9.000 9.000 0.000
124 Na 1 9.000 9.002 -0.002
125 Na 1 9.000 9.003 -0.003
126 Na 1 9.000 9.003 -0.003
127 Na 1 9.000 8.996 0.004
128 Na 1 9.000 9.007 -0.007
Total Charge -0.470
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9389645487 0.0610354513
Core density on regular grids: 1151.9948736544 -0.0051263456
Total charge density on r-space grids: 0.0559091058
Total charge density g-space grids: 0.0559091058
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.511848224128698
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na -0.00090011 -0.00324110 0.00628956
2 1 Na -0.00149964 -0.00234350 -0.00035283
3 1 Na -0.00216502 0.00205094 -0.00228697
4 1 Na -0.00349921 -0.00115285 -0.00486796
5 1 Na 0.00261191 0.00275833 0.00389061
6 1 Na -0.00283073 0.00155352 0.00205169
7 1 Na -0.00367987 0.00162897 0.00247511
8 1 Na -0.00002493 0.00197466 0.00224820
9 1 Na 0.00335965 0.00095117 -0.00311996
10 1 Na 0.00643201 -0.00396499 0.00189932
11 1 Na -0.00206384 -0.00369612 0.00329058
12 1 Na -0.00372173 0.00599325 0.00518506
13 1 Na -0.00321609 0.00208573 0.00292631
14 1 Na 0.00317913 0.00394311 0.00102558
15 1 Na 0.00498975 0.00101112 -0.00358435
16 1 Na -0.00180669 -0.00129911 -0.00647173
17 1 Na 0.00344710 -0.00140643 -0.00178166
18 1 Na -0.00254971 0.00118022 0.00192471
19 1 Na -0.00107480 -0.00347266 0.00521728
20 1 Na 0.00192664 0.00266991 0.00057121
21 1 Na -0.00207309 -0.00214620 -0.00362534
22 1 Na 0.00199400 -0.00263868 -0.00331787
23 1 Na 0.00024509 -0.00278443 -0.00054265
24 1 Na -0.00123752 0.00358521 -0.00522287
25 1 Na 0.00099812 0.00352227 0.00226719
26 1 Na -0.00044660 -0.00129951 0.00263000
27 1 Na 0.00017086 0.00036374 0.00049120
28 1 Na 0.00323463 -0.00449451 -0.00326654
29 1 Na 0.00391996 -0.00130786 -0.00199469
30 1 Na -0.00474405 -0.00370405 -0.00318942
31 1 Na 0.00486962 0.00283927 0.00183853
32 1 Na 0.00416703 -0.00277965 -0.00010984
33 1 Na -0.00365378 -0.00361617 -0.00481850
34 1 Na 0.00360335 -0.00182906 0.00345890
35 1 Na 0.00096364 -0.00334940 0.00292652
36 1 Na 0.00455000 0.00070707 -0.00386328
37 1 Na 0.00532289 0.00212902 -0.00146173
38 1 Na -0.00056683 0.00147751 -0.00004618
39 1 Na -0.00385768 -0.00380017 -0.00294970
40 1 Na -0.00105125 -0.00269259 -0.00541516
41 1 Na -0.00475657 -0.00487854 0.00160050
42 1 Na -0.00118431 0.00047786 0.00124092
43 1 Na 0.00063935 -0.00096793 -0.00204651
44 1 Na 0.00395053 0.00116754 -0.00245978
45 1 Na 0.00337977 0.00257125 -0.00177857
46 1 Na 0.00488345 -0.00091439 -0.00129923
47 1 Na -0.00274606 0.00361397 0.00177953
48 1 Na -0.00053469 -0.00032597 -0.00295467
49 1 Na 0.00113583 0.00488884 -0.00228535
50 1 Na -0.00286592 -0.00141045 0.00429987
51 1 Na -0.00275503 -0.00284641 -0.00311612
52 1 Na -0.00265643 -0.00070753 -0.00400946
53 1 Na -0.00059088 -0.00439212 0.00050153
54 1 Na -0.00435330 -0.00390715 -0.00590752
55 1 Na 0.00080439 0.00435349 0.00292675
56 1 Na -0.00441078 -0.00203124 0.00176616
57 1 Na -0.00575618 -0.00045981 0.00040403
58 1 Na 0.00255294 -0.00256311 0.00206095
59 1 Na 0.00417840 -0.00216729 0.00265178
60 1 Na 0.00397584 -0.00229832 -0.00242454
61 1 Na -0.00034480 -0.00458419 -0.00207741
62 1 Na 0.00054511 -0.00011428 -0.00373538
63 1 Na 0.00468622 -0.00535495 -0.00417361
64 1 Na -0.00058200 0.00436449 -0.00488072
65 1 Na -0.00051538 0.00159849 -0.00182005
66 1 Na -0.00419443 -0.00454721 0.00249871
67 1 Na 0.00353255 0.00560300 0.00575158
68 1 Na -0.00515153 -0.00414503 -0.00319079
69 1 Na 0.00004166 0.00414165 -0.00527249
70 1 Na 0.00062641 -0.00633807 -0.00098772
71 1 Na -0.00378016 0.00149519 0.00172623
72 1 Na -0.00229779 -0.00201316 -0.00095921
73 1 Na -0.00214255 -0.00516214 -0.00251628
74 1 Na 0.00155693 -0.00023344 -0.00433468
75 1 Na -0.00302116 0.00028141 -0.00092105
76 1 Na 0.00446081 -0.00300098 -0.00307115
77 1 Na -0.00188362 -0.00160081 0.00115671
78 1 Na 0.00046595 -0.00371970 -0.00063511
79 1 Na 0.00225983 -0.00399212 0.00329176
80 1 Na -0.00486746 -0.00324041 -0.00094074
81 1 Na -0.00053560 0.00219748 -0.00074020
82 1 Na -0.00020128 0.00215088 -0.00016811
83 1 Na 0.00176998 0.00397980 -0.00328021
84 1 Na 0.00044597 -0.00413081 0.00345158
85 1 Na -0.00002618 -0.00306154 0.00043261
86 1 Na -0.00309229 0.00008891 0.00024023
87 1 Na -0.00222819 -0.00211988 -0.00212549
88 1 Na -0.00610795 0.00472618 -0.00242108
89 1 Na -0.00415704 -0.00228761 0.00055199
90 1 Na -0.00467362 -0.00083343 -0.00398431
91 1 Na 0.00372868 -0.00382943 0.00128065
92 1 Na 0.00099047 -0.00490768 -0.00382450
93 1 Na -0.00231297 -0.00339658 0.00119780
94 1 Na -0.00443430 -0.00266170 -0.00058711
95 1 Na 0.00091681 0.00445642 0.00262693
96 1 Na 0.00354406 0.00480534 0.00288717
97 1 Na 0.00474127 -0.00136522 0.00032459
98 1 Na 0.00277650 -0.00392246 -0.00270639
99 1 Na -0.00187628 -0.00172559 -0.00285301
100 1 Na -0.00269651 -0.00362890 -0.00413903
101 1 Na 0.00279527 -0.00501146 -0.00140446
102 1 Na -0.00131477 -0.00533398 -0.00330561
103 1 Na 0.00476014 0.00153238 -0.00400972
104 1 Na 0.00304771 -0.00219040 -0.00281403
105 1 Na 0.00106196 0.00178621 -0.00285986
106 1 Na 0.00382313 -0.00027008 0.00025618
107 1 Na 0.00094299 0.00229103 0.00145350
108 1 Na 0.00319164 -0.00081754 0.00337532
109 1 Na -0.00018431 -0.00373166 0.00501960
110 1 Na -0.00408995 -0.00151639 -0.00268857
111 1 Na -0.00148920 -0.00399163 -0.00278203
112 1 Na 0.00110636 0.00391228 -0.00477458
113 1 Na -0.00045103 0.00115716 0.00506526
114 1 Na 0.00289262 0.00308287 0.00154486
115 1 Na -0.00371050 -0.00288701 0.00468156
116 1 Na 0.00457054 -0.00198592 -0.00190544
117 1 Na -0.00308070 -0.00109019 0.00618659
118 1 Na -0.00276460 0.00406409 0.00516989
119 1 Na -0.00240006 -0.00244253 0.00464402
120 1 Na 0.00166730 -0.00433778 -0.00634708
121 1 Na 0.00236011 -0.00137449 -0.00165938
122 1 Na -0.00203962 -0.00179606 0.00146141
123 1 Na -0.00484188 -0.00216597 0.00547395
124 1 Na 0.00138247 0.00193854 0.00240115
125 1 Na 0.00561590 0.00433718 0.00238079
126 1 Na -0.00346838 -0.00212380 -0.00360778
127 1 Na -0.00183640 -0.00138044 0.00237550
128 1 Na 0.00019991 0.00407655 -0.00487730
SUM OF ATOMIC FORCES -0.01007466 -0.08968846 -0.04920498 0.10279421
Centre of mass motion (COM): x = 0.0000081535
y = 0.0000071669
z = 0.0000039982
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 64
TIME [fs] = 32.000000
CONSERVED QUANTITY [hartree] = -0.603729866282E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 303.30 279.14
ENERGY DRIFT PER ATOM [K] = 0.155388379107E+03 0.294970153717E+02
POTENTIAL ENERGY[hartree] = -0.603751184822E+04 -0.603756376990E+04
KINETIC ENERGY [hartree] = 0.205008357910E+00 0.204450562842E+00
TEMPERATURE [K] = 339.824 338.899
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4322
Total number of matrix elements: 350082
Average number of particle pairs: 68
Maximum number of particle pairs: 88
Average number of matrix element: 5471
Maximum number of matrix elements: 7128
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4130
Percentage non-zero blocks: 50.02
Average number of blocks per CPU: 65
Maximum number of blocks per CPU: 80
Average number of matrix elements per CPU: 5238
Maximum number of matrix elements per CPU: 6490
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9388987306 0.0611012694
Core density on regular grids: 1151.9948772139 -0.0051227861
Total charge density on r-space grids: 0.0559784832
Total charge density g-space grids: 0.0559784832
1 Broy./Diag. 0.10E+00 4.7 0.02486653 -6037.5024631256 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9388986146 0.0611013854
Core density on regular grids: 1151.9948772139 -0.0051227861
Total charge density on r-space grids: 0.0559785993
Total charge density g-space grids: 0.0559785993
2 Broy./Diag. 0.10E+00 6.8 0.00017857 -6037.4847899807 1.77E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9388977687 0.0611022313
Core density on regular grids: 1151.9948772139 -0.0051227861
Total charge density on r-space grids: 0.0559794452
Total charge density g-space grids: 0.0559794452
3 Broy./Diag. 0.10E+00 7.7 0.00122078 -6037.4959345685 -1.11E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9388976432 0.0611023568
Core density on regular grids: 1151.9948772139 -0.0051227861
Total charge density on r-space grids: 0.0559795707
Total charge density g-space grids: 0.0559795707
4 Broy./Diag. 0.10E+00 8.1 0.00033567 -6037.5022736395 -6.34E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9388975189 0.0611024811
Core density on regular grids: 1151.9948772139 -0.0051227861
Total charge density on r-space grids: 0.0559796950
Total charge density g-space grids: 0.0559796950
5 Broy./Diag. 0.10E+00 8.7 0.00040038 -6037.5052071857 -2.93E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9388975926 0.0611024074
Core density on regular grids: 1151.9948772139 -0.0051227861
Total charge density on r-space grids: 0.0559796213
Total charge density g-space grids: 0.0559796213
6 Broy./Diag. 0.10E+00 9.5 0.00024555 -6037.5061330574 -9.26E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9388976944 0.0611023056
Core density on regular grids: 1151.9948772139 -0.0051227861
Total charge density on r-space grids: 0.0559795194
Total charge density g-space grids: 0.0559795194
7 Broy./Diag. 0.10E+00 10.4 0.00033255 -6037.5062372498 -1.04E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9388976891 0.0611023109
Core density on regular grids: 1151.9948772139 -0.0051227861
Total charge density on r-space grids: 0.0559795247
Total charge density g-space grids: 0.0559795247
8 Broy./Diag. 0.10E+00 11.5 0.00004016 -6037.5069262832 -6.89E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9388976687 0.0611023313
Core density on regular grids: 1151.9948772139 -0.0051227861
Total charge density on r-space grids: 0.0559795452
Total charge density g-space grids: 0.0559795452
9 Broy./Diag. 0.10E+00 12.7 0.00009700 -6037.5074237530 -4.97E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9388976671 0.0611023329
Core density on regular grids: 1151.9948772139 -0.0051227861
Total charge density on r-space grids: 0.0559795468
Total charge density g-space grids: 0.0559795468
10 Broy./Diag. 0.10E+00 14.2 0.00001201 -6037.5077033941 -2.80E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9388976639 0.0611023361
Core density on regular grids: 1151.9948772139 -0.0051227861
Total charge density on r-space grids: 0.0559795500
Total charge density g-space grids: 0.0559795500
11 Broy./Diag. 0.10E+00 14.2 0.00003419 -6037.5077068409 -3.45E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9388976652 0.0611023348
Core density on regular grids: 1151.9948772139 -0.0051227861
Total charge density on r-space grids: 0.0559795487
Total charge density g-space grids: 0.0559795487
12 Broy./Diag. 0.10E+00 14.2 0.00001487 -6037.5076540159 5.28E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9388976661 0.0611023339
Core density on regular grids: 1151.9948772139 -0.0051227861
Total charge density on r-space grids: 0.0559795478
Total charge density g-space grids: 0.0559795478
13 Broy./Diag. 0.10E+00 14.2 0.00000896 -6037.5075956762 5.83E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9388976675 0.0611023325
Core density on regular grids: 1151.9948772139 -0.0051227861
Total charge density on r-space grids: 0.0559795464
Total charge density g-space grids: 0.0559795464
14 Broy./Diag. 0.10E+00 14.2 0.00000930 -6037.5075573147 3.84E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9388976683 0.0611023317
Core density on regular grids: 1151.9948772139 -0.0051227861
Total charge density on r-space grids: 0.0559795456
Total charge density g-space grids: 0.0559795456
15 Broy./Diag. 0.10E+00 14.2 0.00000737 -6037.5075210850 3.62E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9388976676 0.0611023324
Core density on regular grids: 1151.9948772139 -0.0051227861
Total charge density on r-space grids: 0.0559795463
Total charge density g-space grids: 0.0559795463
16 Broy./Diag. 0.10E+00 14.2 0.00000139 -6037.5075037743 1.73E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9388976660 0.0611023340
Core density on regular grids: 1151.9948772139 -0.0051227861
Total charge density on r-space grids: 0.0559795479
Total charge density g-space grids: 0.0559795479
17 Broy./Diag. 0.10E+00 14.2 0.00000277 -6037.5075087020 -4.93E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9388976659 0.0611023341
Core density on regular grids: 1151.9948772139 -0.0051227861
Total charge density on r-space grids: 0.0559795479
Total charge density g-space grids: 0.0559795479
18 Broy./Diag. 0.10E+00 14.2 0.00000046 -6037.5075039877 4.71E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9388976660 0.0611023340
Core density on regular grids: 1151.9948772139 -0.0051227861
Total charge density on r-space grids: 0.0559795479
Total charge density g-space grids: 0.0559795479
19 Broy./Diag. 0.10E+00 14.1 0.00000111 -6037.5075007811 3.21E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9388976661 0.0611023339
Core density on regular grids: 1151.9948772139 -0.0051227861
Total charge density on r-space grids: 0.0559795477
Total charge density g-space grids: 0.0559795477
20 Broy./Diag. 0.10E+00 14.1 0.00000072 -6037.5074966750 4.11E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9388976662 0.0611023338
Core density on regular grids: 1151.9948772139 -0.0051227861
Total charge density on r-space grids: 0.0559795476
Total charge density g-space grids: 0.0559795476
21 Broy./Diag. 0.10E+00 14.2 0.00000043 -6037.5074946469 2.03E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9388976662 0.0611023338
Core density on regular grids: 1151.9948772139 -0.0051227861
Total charge density on r-space grids: 0.0559795476
Total charge density g-space grids: 0.0559795476
22 Broy./Diag. 0.10E+00 14.1 0.00000035 -6037.5074950671 -4.20E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9388976662 0.0611023338
Core density on regular grids: 1151.9948772139 -0.0051227861
Total charge density on r-space grids: 0.0559795476
Total charge density g-space grids: 0.0559795476
23 Broy./Diag. 0.10E+00 14.1 0.00000029 -6037.5074965532 -1.49E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9388976662 0.0611023338
Core density on regular grids: 1151.9948772139 -0.0051227861
Total charge density on r-space grids: 0.0559795476
Total charge density g-space grids: 0.0559795476
24 Broy./Diag. 0.10E+00 14.2 0.00000005 -6037.5074971169 -5.64E-07
*** SCF run converged in 24 steps ***
Electronic density on regular grids: -1151.9388976662 0.0611023338
Core density on regular grids: 1151.9948772139 -0.0051227861
Total charge density on r-space grids: 0.0559795476
Total charge density g-space grids: 0.0559795476
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3811.00080609205997
Hartree energy: 3418.64302295649941
Exchange-correlation energy: -901.50359048475502
Electronic entropic energy: -0.01699079477164
Fermi energy: 0.04133416266301
Total energy: -6037.50749711688604
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 9.010687 -0.010687
2 Na 1 8.983518 0.016482
3 Na 1 8.998632 0.001368
4 Na 1 8.984452 0.015548
5 Na 1 9.004791 -0.004791
6 Na 1 8.999846 0.000154
7 Na 1 8.977886 0.022114
8 Na 1 8.983391 0.016609
9 Na 1 9.009858 -0.009858
10 Na 1 8.995153 0.004847
11 Na 1 8.992440 0.007560
12 Na 1 9.012399 -0.012399
13 Na 1 9.003983 -0.003983
14 Na 1 8.996165 0.003835
15 Na 1 8.986800 0.013200
16 Na 1 8.976228 0.023772
17 Na 1 9.003907 -0.003907
18 Na 1 8.992572 0.007428
19 Na 1 9.014123 -0.014123
20 Na 1 9.020074 -0.020074
21 Na 1 8.984062 0.015938
22 Na 1 9.004898 -0.004898
23 Na 1 8.985333 0.014667
24 Na 1 8.964246 0.035754
25 Na 1 8.997083 0.002917
26 Na 1 8.982841 0.017159
27 Na 1 9.024091 -0.024091
28 Na 1 8.992307 0.007693
29 Na 1 8.995007 0.004993
30 Na 1 8.998154 0.001846
31 Na 1 9.005770 -0.005770
32 Na 1 9.002779 -0.002779
33 Na 1 8.983980 0.016020
34 Na 1 9.022693 -0.022693
35 Na 1 9.006919 -0.006919
36 Na 1 9.006024 -0.006024
37 Na 1 9.031301 -0.031301
38 Na 1 8.990927 0.009073
39 Na 1 8.997988 0.002012
40 Na 1 9.007028 -0.007028
41 Na 1 9.025466 -0.025466
42 Na 1 8.994355 0.005645
43 Na 1 9.020654 -0.020654
44 Na 1 8.987197 0.012803
45 Na 1 8.996867 0.003133
46 Na 1 8.991598 0.008402
47 Na 1 9.021901 -0.021901
48 Na 1 8.980958 0.019042
49 Na 1 9.009001 -0.009001
50 Na 1 9.013567 -0.013567
51 Na 1 8.996250 0.003750
52 Na 1 9.012456 -0.012456
53 Na 1 8.982842 0.017158
54 Na 1 9.016177 -0.016177
55 Na 1 9.008073 -0.008073
56 Na 1 9.015570 -0.015570
57 Na 1 9.003674 -0.003674
58 Na 1 8.997283 0.002717
59 Na 1 8.999513 0.000487
60 Na 1 8.998488 0.001512
61 Na 1 8.975965 0.024035
62 Na 1 9.017755 -0.017755
63 Na 1 8.997356 0.002644
64 Na 1 9.022928 -0.022928
65 Na 1 8.971612 0.028388
66 Na 1 8.999677 0.000323
67 Na 1 8.977811 0.022189
68 Na 1 8.970478 0.029522
69 Na 1 9.000146 -0.000146
70 Na 1 8.994392 0.005608
71 Na 1 8.971287 0.028713
72 Na 1 9.028570 -0.028570
73 Na 1 8.985739 0.014261
74 Na 1 8.998027 0.001973
75 Na 1 9.012456 -0.012456
76 Na 1 8.979911 0.020089
77 Na 1 9.006533 -0.006533
78 Na 1 8.990613 0.009387
79 Na 1 9.008457 -0.008457
80 Na 1 9.016164 -0.016164
81 Na 1 8.989437 0.010563
82 Na 1 8.999202 0.000798
83 Na 1 9.006149 -0.006149
84 Na 1 9.006504 -0.006504
85 Na 1 9.004194 -0.004194
86 Na 1 8.998803 0.001197
87 Na 1 9.009941 -0.009941
88 Na 1 9.010874 -0.010874
89 Na 1 8.994226 0.005774
90 Na 1 8.990896 0.009104
91 Na 1 8.998660 0.001340
92 Na 1 9.002038 -0.002038
93 Na 1 8.991840 0.008160
94 Na 1 8.984530 0.015470
95 Na 1 8.978094 0.021906
96 Na 1 9.021195 -0.021195
97 Na 1 8.979094 0.020906
98 Na 1 9.011538 -0.011538
99 Na 1 9.014559 -0.014559
100 Na 1 9.015046 -0.015046
101 Na 1 9.020389 -0.020389
102 Na 1 8.973318 0.026682
103 Na 1 8.987237 0.012763
104 Na 1 9.023432 -0.023432
105 Na 1 8.985251 0.014749
106 Na 1 8.991671 0.008329
107 Na 1 9.005402 -0.005402
108 Na 1 8.979264 0.020736
109 Na 1 9.016945 -0.016945
110 Na 1 9.010068 -0.010068
111 Na 1 9.008577 -0.008577
112 Na 1 9.015315 -0.015315
113 Na 1 8.987519 0.012481
114 Na 1 8.991951 0.008049
115 Na 1 8.998737 0.001263
116 Na 1 8.988225 0.011775
117 Na 1 9.028926 -0.028926
118 Na 1 9.000668 -0.000668
119 Na 1 8.988752 0.011248
120 Na 1 9.020666 -0.020666
121 Na 1 8.997827 0.002173
122 Na 1 9.005684 -0.005684
123 Na 1 9.015721 -0.015721
124 Na 1 9.006821 -0.006821
125 Na 1 9.022658 -0.022658
126 Na 1 8.997902 0.002098
127 Na 1 8.990254 0.009746
128 Na 1 9.005895 -0.005895
# Total charge 1152.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.008 -0.008
2 Na 1 9.000 9.001 -0.001
3 Na 1 9.000 9.002 -0.002
4 Na 1 9.000 9.000 -0.000
5 Na 1 9.000 9.009 -0.009
6 Na 1 9.000 9.005 -0.005
7 Na 1 9.000 9.012 -0.012
8 Na 1 9.000 9.003 -0.003
9 Na 1 9.000 9.008 -0.008
10 Na 1 9.000 9.003 -0.003
11 Na 1 9.000 8.996 0.004
12 Na 1 9.000 9.000 -0.000
13 Na 1 9.000 9.003 -0.003
14 Na 1 9.000 9.009 -0.009
15 Na 1 9.000 9.001 -0.001
16 Na 1 9.000 9.002 -0.002
17 Na 1 9.000 9.011 -0.011
18 Na 1 9.000 9.001 -0.001
19 Na 1 9.000 9.005 -0.005
20 Na 1 9.000 9.004 -0.004
21 Na 1 9.000 9.001 -0.001
22 Na 1 9.000 9.009 -0.009
23 Na 1 9.000 9.013 -0.013
24 Na 1 9.000 8.999 0.001
25 Na 1 9.000 9.006 -0.006
26 Na 1 9.000 9.000 0.000
27 Na 1 9.000 9.006 -0.006
28 Na 1 9.000 9.008 -0.008
29 Na 1 9.000 9.005 -0.005
30 Na 1 9.000 9.007 -0.007
31 Na 1 9.000 9.007 -0.007
32 Na 1 9.000 9.003 -0.003
33 Na 1 9.000 9.006 -0.006
34 Na 1 9.000 9.010 -0.010
35 Na 1 9.000 9.008 -0.008
36 Na 1 9.000 9.002 -0.002
37 Na 1 9.000 9.007 -0.007
38 Na 1 9.000 9.004 -0.004
39 Na 1 9.000 8.998 0.002
40 Na 1 9.000 9.005 -0.005
41 Na 1 9.000 9.004 -0.004
42 Na 1 9.000 9.001 -0.001
43 Na 1 9.000 9.000 -0.000
44 Na 1 9.000 9.002 -0.002
45 Na 1 9.000 9.006 -0.006
46 Na 1 9.000 9.004 -0.004
47 Na 1 9.000 9.002 -0.002
48 Na 1 9.000 8.999 0.001
49 Na 1 9.000 9.008 -0.008
50 Na 1 9.000 9.003 -0.003
51 Na 1 9.000 9.000 -0.000
52 Na 1 9.000 9.006 -0.006
53 Na 1 9.000 9.003 -0.003
54 Na 1 9.000 9.006 -0.006
55 Na 1 9.000 9.004 -0.004
56 Na 1 9.000 9.000 0.000
57 Na 1 9.000 8.992 0.008
58 Na 1 9.000 9.007 -0.007
59 Na 1 9.000 9.001 -0.001
60 Na 1 9.000 9.002 -0.002
61 Na 1 9.000 9.003 -0.003
62 Na 1 9.000 8.997 0.003
63 Na 1 9.000 9.000 0.000
64 Na 1 9.000 9.007 -0.007
65 Na 1 9.000 9.009 -0.009
66 Na 1 9.000 9.002 -0.002
67 Na 1 9.000 9.006 -0.006
68 Na 1 9.000 9.006 -0.006
69 Na 1 9.000 9.011 -0.011
70 Na 1 9.000 9.004 -0.004
71 Na 1 9.000 9.000 0.000
72 Na 1 9.000 9.001 -0.001
73 Na 1 9.000 8.999 0.001
74 Na 1 9.000 9.005 -0.005
75 Na 1 9.000 9.000 -0.000
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.008 -0.008
78 Na 1 9.000 9.002 -0.002
79 Na 1 9.000 9.003 -0.003
80 Na 1 9.000 9.000 -0.000
81 Na 1 9.000 9.011 -0.011
82 Na 1 9.000 9.005 -0.005
83 Na 1 9.000 9.011 -0.011
84 Na 1 9.000 9.000 -0.000
85 Na 1 9.000 9.005 -0.005
86 Na 1 9.000 9.006 -0.006
87 Na 1 9.000 9.004 -0.004
88 Na 1 9.000 9.007 -0.007
89 Na 1 9.000 9.008 -0.008
90 Na 1 9.000 9.002 -0.002
91 Na 1 9.000 9.002 -0.002
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.003 -0.003
94 Na 1 9.000 9.004 -0.004
95 Na 1 9.000 9.003 -0.003
96 Na 1 9.000 9.009 -0.009
97 Na 1 9.000 8.996 0.004
98 Na 1 9.000 9.003 -0.003
99 Na 1 9.000 9.006 -0.006
100 Na 1 9.000 9.003 -0.003
101 Na 1 9.000 9.007 -0.007
102 Na 1 9.000 8.998 0.002
103 Na 1 9.000 9.004 -0.004
104 Na 1 9.000 9.007 -0.007
105 Na 1 9.000 9.000 0.000
106 Na 1 9.000 9.010 -0.010
107 Na 1 9.000 9.002 -0.002
108 Na 1 9.000 8.999 0.001
109 Na 1 9.000 9.009 -0.009
110 Na 1 9.000 9.004 -0.004
111 Na 1 9.000 8.999 0.001
112 Na 1 9.000 9.001 -0.001
113 Na 1 9.000 9.006 -0.006
114 Na 1 9.000 9.006 -0.006
115 Na 1 9.000 8.997 0.003
116 Na 1 9.000 9.005 -0.005
117 Na 1 9.000 8.998 0.002
118 Na 1 9.000 9.003 -0.003
119 Na 1 9.000 9.000 -0.000
120 Na 1 9.000 9.003 -0.003
121 Na 1 9.000 8.999 0.001
122 Na 1 9.000 9.002 -0.002
123 Na 1 9.000 9.000 0.000
124 Na 1 9.000 9.003 -0.003
125 Na 1 9.000 9.003 -0.003
126 Na 1 9.000 9.003 -0.003
127 Na 1 9.000 8.996 0.004
128 Na 1 9.000 9.007 -0.007
Total Charge -0.470
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9388976662 0.0611023338
Core density on regular grids: 1151.9948772139 -0.0051227861
Total charge density on r-space grids: 0.0559795477
Total charge density g-space grids: 0.0559795477
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.507497292151129
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na -0.00171905 -0.00297988 -0.00333263
2 1 Na -0.00160869 -0.00163172 0.00044968
3 1 Na -0.00195836 0.00268343 -0.00151485
4 1 Na -0.00425505 -0.00064634 -0.00515310
5 1 Na 0.00191291 0.00306360 0.00364329
6 1 Na -0.00306361 0.00179818 0.00159202
7 1 Na -0.00383409 0.00209892 0.00209205
8 1 Na 0.00056944 0.00246987 0.00252924
9 1 Na 0.00393817 0.00041067 -0.00281955
10 1 Na 0.00654966 -0.00480732 0.00235913
11 1 Na -0.00197852 -0.00438964 0.00355759
12 1 Na -0.00411429 0.00603717 0.00447588
13 1 Na -0.00336781 0.00186519 0.00334853
14 1 Na 0.00348947 0.00406679 0.00068905
15 1 Na 0.00514622 0.00043710 -0.00376641
16 1 Na -0.00256539 -0.00168872 -0.00668029
17 1 Na 0.00345868 -0.00177579 -0.00222321
18 1 Na -0.00232431 0.00093560 0.00174134
19 1 Na -0.00134480 -0.00360797 0.00538667
20 1 Na 0.00229816 0.00226002 0.00027869
21 1 Na -0.00239283 -0.00235017 -0.00445422
22 1 Na 0.00295336 -0.00328433 -0.00328617
23 1 Na -0.00030906 -0.00288846 -0.00029771
24 1 Na -0.00028593 0.00379599 -0.00530883
25 1 Na 0.00146273 0.00272538 0.00213482
26 1 Na -0.00103824 -0.00179110 0.00221820
27 1 Na -0.00009355 -0.00020981 0.00019046
28 1 Na 0.00308367 -0.00465117 -0.00341557
29 1 Na 0.00488558 -0.00156766 -0.00287130
30 1 Na -0.00419957 -0.00376838 -0.00303578
31 1 Na 0.00472217 0.00191137 0.00119620
32 1 Na 0.00471089 -0.00301973 -0.00039707
33 1 Na -0.00438359 -0.00404453 -0.00545256
34 1 Na 0.00340978 -0.00144400 0.00378928
35 1 Na 0.00018640 -0.00358621 0.00216052
36 1 Na -0.00549839 0.00112747 -0.00401549
37 1 Na 0.00600742 0.00176280 -0.00128012
38 1 Na -0.00030823 0.00088916 -0.00030192
39 1 Na -0.00399763 -0.00360102 -0.00310780
40 1 Na -0.00046335 -0.00283262 -0.00554205
41 1 Na -0.00486928 -0.00502992 0.00224970
42 1 Na -0.00099436 0.00088239 0.00146373
43 1 Na 0.00095954 -0.00067386 -0.00182449
44 1 Na 0.00386940 0.00144554 -0.00260432
45 1 Na 0.00400701 0.00315053 -0.00204521
46 1 Na 0.00496831 -0.00067502 -0.00086102
47 1 Na -0.00296415 0.00351100 0.00253752
48 1 Na -0.00071147 -0.00123604 -0.00341955
49 1 Na 0.00234993 0.00535113 -0.00210010
50 1 Na -0.00314367 -0.00083109 0.00459947
51 1 Na -0.00300767 -0.00302839 -0.00331142
52 1 Na -0.00303056 -0.00036556 -0.00451254
53 1 Na -0.00114057 -0.00557604 -0.00011665
54 1 Na -0.00441118 0.00704259 -0.00586478
55 1 Na 0.00142369 0.00458118 0.00365888
56 1 Na -0.00405527 -0.00166345 0.00191494
57 1 Na -0.00631907 -0.00071497 0.00063468
58 1 Na 0.00185842 -0.00234426 0.00150687
59 1 Na 0.00402929 -0.00232639 0.00204158
60 1 Na 0.00383663 -0.00212000 -0.00221247
61 1 Na -0.00017011 -0.00483377 -0.00252639
62 1 Na 0.00024701 0.00032470 -0.00383078
63 1 Na 0.00490926 -0.00554469 -0.00408719
64 1 Na -0.00102257 0.00464073 -0.00524153
65 1 Na -0.00016184 0.00131730 -0.00126111
66 1 Na -0.00431373 -0.00416610 0.00202175
67 1 Na 0.00377199 0.00507684 0.00502935
68 1 Na -0.00565822 -0.00441961 -0.00391517
69 1 Na -0.00025044 0.00399343 -0.00536153
70 1 Na 0.00020940 -0.00630254 -0.00016695
71 1 Na -0.00398095 0.00100354 0.00095631
72 1 Na -0.00257013 -0.00156565 -0.00073507
73 1 Na -0.00246568 -0.00445208 -0.00274376
74 1 Na 0.00179883 0.00031291 -0.00397916
75 1 Na -0.00270486 0.00055229 -0.00064334
76 1 Na -0.00545458 -0.00230762 -0.00282168
77 1 Na -0.00149989 -0.00103564 0.00050640
78 1 Na 0.00075162 -0.00386008 -0.00002034
79 1 Na 0.00207117 -0.00377238 0.00384733
80 1 Na -0.00507173 -0.00407713 -0.00068286
81 1 Na -0.00024464 0.00179509 -0.00150051
82 1 Na 0.00050607 0.00199098 0.00024991
83 1 Na 0.00201151 0.00468256 -0.00350085
84 1 Na 0.00071064 -0.00448407 0.00318973
85 1 Na 0.00044154 -0.00292383 0.00067460
86 1 Na -0.00276336 -0.00026247 -0.00003620
87 1 Na -0.00241010 -0.00273873 -0.00230466
88 1 Na 0.00383089 0.00505559 -0.00267265
89 1 Na -0.00510715 -0.00304216 0.00107992
90 1 Na -0.00449326 -0.00109021 -0.00365761
91 1 Na 0.00296083 -0.00405204 0.00161564
92 1 Na 0.00081692 -0.00500960 -0.00394216
93 1 Na -0.00222957 -0.00356331 0.00174868
94 1 Na -0.00391610 -0.00255544 -0.00009610
95 1 Na 0.00130382 0.00424266 0.00215040
96 1 Na 0.00308007 0.00495028 0.00322127
97 1 Na 0.00424499 -0.00176398 0.00104210
98 1 Na 0.00257676 -0.00410996 -0.00229103
99 1 Na -0.00203135 -0.00201381 -0.00299425
100 1 Na -0.00280215 -0.00326221 -0.00428967
101 1 Na 0.00319167 -0.00467108 -0.00121028
102 1 Na -0.00172400 -0.00494598 -0.00305482
103 1 Na 0.00423793 0.00249410 -0.00375034
104 1 Na 0.00306904 -0.00163636 -0.00306182
105 1 Na -0.00042609 0.00109103 -0.00296372
106 1 Na -0.00492999 -0.00041754 0.00089003
107 1 Na 0.00052452 0.00299294 0.00101515
108 1 Na 0.00380716 -0.00125964 0.00360635
109 1 Na -0.00035243 -0.00385683 0.00465713
110 1 Na -0.00457196 -0.00135280 -0.00313145
111 1 Na -0.00188965 -0.00348890 -0.00250228
112 1 Na 0.00178840 0.00344218 -0.00512311
113 1 Na 0.00049388 0.00144248 0.00512927
114 1 Na 0.00269055 0.00323848 0.00122937
115 1 Na -0.00292819 -0.00332674 0.00539432
116 1 Na 0.00422941 -0.00211301 -0.00133780
117 1 Na -0.00325318 -0.00078880 0.00626690
118 1 Na -0.00326320 0.00350845 0.00499956
119 1 Na -0.00260805 -0.00284894 0.00543902
120 1 Na 0.00219552 -0.00387551 -0.00628673
121 1 Na 0.00221385 -0.00118588 -0.00189996
122 1 Na -0.00217692 -0.00138379 0.00131569
123 1 Na -0.00502435 -0.00185314 0.00564155
124 1 Na 0.00119793 0.00129481 0.00260699
125 1 Na 0.00581445 0.00418350 0.00261543
126 1 Na -0.00381597 -0.00190058 -0.00406005
127 1 Na -0.00148960 -0.00108539 0.00269468
128 1 Na -0.00003660 0.00420648 -0.00479320
SUM OF ATOMIC FORCES -0.03177964 -0.08221504 -0.06033247 0.10681416
Centre of mass motion (COM): x = 0.0000079220
y = 0.0000067068
z = 0.0000037156
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 65
TIME [fs] = 32.500000
CONSERVED QUANTITY [hartree] = -0.603729490525E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 303.54 279.52
ENERGY DRIFT PER ATOM [K] = 0.164658273147E+03 0.315764193375E+02
POTENTIAL ENERGY[hartree] = -0.603750749729E+04 -0.603756290417E+04
KINETIC ENERGY [hartree] = 0.196857213009E+00 0.204333742076E+00
TEMPERATURE [K] = 326.312 338.706
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4330
Total number of matrix elements: 350730
Average number of particle pairs: 68
Maximum number of particle pairs: 88
Average number of matrix element: 5481
Maximum number of matrix elements: 7128
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4138
Percentage non-zero blocks: 50.12
Average number of blocks per CPU: 65
Maximum number of blocks per CPU: 80
Average number of matrix elements per CPU: 5248
Maximum number of matrix elements per CPU: 6490
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9387819692 0.0612180308
Core density on regular grids: 1151.9948886988 -0.0051113012
Total charge density on r-space grids: 0.0561067295
Total charge density g-space grids: 0.0561067295
1 Broy./Diag. 0.10E+00 4.7 0.02807880 -6037.4944128340 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9387816832 0.0612183168
Core density on regular grids: 1151.9948886988 -0.0051113012
Total charge density on r-space grids: 0.0561070156
Total charge density g-space grids: 0.0561070156
2 Broy./Diag. 0.10E+00 6.8 0.00019647 -6037.5033624680 -8.95E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9387798755 0.0612201245
Core density on regular grids: 1151.9948886988 -0.0051113012
Total charge density on r-space grids: 0.0561088232
Total charge density g-space grids: 0.0561088232
3 Broy./Diag. 0.10E+00 7.7 0.00113339 -6037.4999170548 3.45E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9387793409 0.0612206591
Core density on regular grids: 1151.9948886988 -0.0051113012
Total charge density on r-space grids: 0.0561093579
Total charge density g-space grids: 0.0561093579
4 Broy./Diag. 0.10E+00 8.1 0.00039358 -6037.4984394261 1.48E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9387787813 0.0612212187
Core density on regular grids: 1151.9948886988 -0.0051113012
Total charge density on r-space grids: 0.0561099175
Total charge density g-space grids: 0.0561099175
5 Broy./Diag. 0.10E+00 8.7 0.00047964 -6037.4975998322 8.40E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9387788757 0.0612211243
Core density on regular grids: 1151.9948886988 -0.0051113012
Total charge density on r-space grids: 0.0561098231
Total charge density g-space grids: 0.0561098231
6 Broy./Diag. 0.10E+00 9.5 0.00024204 -6037.4981376635 -5.38E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9387791282 0.0612208718
Core density on regular grids: 1151.9948886988 -0.0051113012
Total charge density on r-space grids: 0.0561095705
Total charge density g-space grids: 0.0561095705
7 Broy./Diag. 0.10E+00 10.4 0.00052056 -6037.4997795799 -1.64E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9387791378 0.0612208622
Core density on regular grids: 1151.9948886988 -0.0051113012
Total charge density on r-space grids: 0.0561095609
Total charge density g-space grids: 0.0561095609
8 Broy./Diag. 0.10E+00 11.5 0.00003726 -6037.5008270954 -1.05E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9387791594 0.0612208406
Core density on regular grids: 1151.9948886988 -0.0051113012
Total charge density on r-space grids: 0.0561095394
Total charge density g-space grids: 0.0561095394
9 Broy./Diag. 0.10E+00 12.7 0.00013124 -6037.5008519101 -2.48E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9387791537 0.0612208463
Core density on regular grids: 1151.9948886988 -0.0051113012
Total charge density on r-space grids: 0.0561095450
Total charge density g-space grids: 0.0561095450
10 Broy./Diag. 0.10E+00 14.1 0.00001447 -6037.5009936909 -1.42E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9387791380 0.0612208620
Core density on regular grids: 1151.9948886988 -0.0051113012
Total charge density on r-space grids: 0.0561095608
Total charge density g-space grids: 0.0561095608
11 Broy./Diag. 0.10E+00 14.1 0.00003439 -6037.5009391281 5.46E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9387791298 0.0612208702
Core density on regular grids: 1151.9948886988 -0.0051113012
Total charge density on r-space grids: 0.0561095690
Total charge density g-space grids: 0.0561095690
12 Broy./Diag. 0.10E+00 14.2 0.00001837 -6037.5008963125 4.28E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9387791259 0.0612208741
Core density on regular grids: 1151.9948886988 -0.0051113012
Total charge density on r-space grids: 0.0561095729
Total charge density g-space grids: 0.0561095729
13 Broy./Diag. 0.10E+00 14.2 0.00001203 -6037.5008566980 3.96E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9387791306 0.0612208694
Core density on regular grids: 1151.9948886988 -0.0051113012
Total charge density on r-space grids: 0.0561095681
Total charge density g-space grids: 0.0561095681
14 Broy./Diag. 0.10E+00 14.2 0.00000699 -6037.5008437864 1.29E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9387791365 0.0612208635
Core density on regular grids: 1151.9948886988 -0.0051113012
Total charge density on r-space grids: 0.0561095623
Total charge density g-space grids: 0.0561095623
15 Broy./Diag. 0.10E+00 14.3 0.00000852 -6037.5008400447 3.74E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9387791359 0.0612208641
Core density on regular grids: 1151.9948886988 -0.0051113012
Total charge density on r-space grids: 0.0561095629
Total charge density g-space grids: 0.0561095629
16 Broy./Diag. 0.10E+00 14.3 0.00000111 -6037.5008163376 2.37E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9387791338 0.0612208662
Core density on regular grids: 1151.9948886988 -0.0051113012
Total charge density on r-space grids: 0.0561095650
Total charge density g-space grids: 0.0561095650
17 Broy./Diag. 0.10E+00 14.2 0.00000304 -6037.5007989022 1.74E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9387791331 0.0612208669
Core density on regular grids: 1151.9948886988 -0.0051113012
Total charge density on r-space grids: 0.0561095657
Total charge density g-space grids: 0.0561095657
18 Broy./Diag. 0.10E+00 14.5 0.00000095 -6037.5007862359 1.27E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9387791326 0.0612208674
Core density on regular grids: 1151.9948886988 -0.0051113012
Total charge density on r-space grids: 0.0561095662
Total charge density g-space grids: 0.0561095662
19 Broy./Diag. 0.10E+00 14.2 0.00000090 -6037.5007807553 5.48E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9387791330 0.0612208670
Core density on regular grids: 1151.9948886988 -0.0051113012
Total charge density on r-space grids: 0.0561095658
Total charge density g-space grids: 0.0561095658
20 Broy./Diag. 0.10E+00 14.1 0.00000072 -6037.5007811514 -3.96E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9387791333 0.0612208667
Core density on regular grids: 1151.9948886988 -0.0051113012
Total charge density on r-space grids: 0.0561095655
Total charge density g-space grids: 0.0561095655
21 Broy./Diag. 0.10E+00 14.1 0.00000055 -6037.5007830845 -1.93E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9387791334 0.0612208666
Core density on regular grids: 1151.9948886988 -0.0051113012
Total charge density on r-space grids: 0.0561095654
Total charge density g-space grids: 0.0561095654
22 Broy./Diag. 0.10E+00 14.1 0.00000014 -6037.5007829782 1.06E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9387791334 0.0612208666
Core density on regular grids: 1151.9948886988 -0.0051113012
Total charge density on r-space grids: 0.0561095654
Total charge density g-space grids: 0.0561095654
23 Broy./Diag. 0.10E+00 14.1 0.00000032 -6037.5007830904 -1.12E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9387791334 0.0612208666
Core density on regular grids: 1151.9948886988 -0.0051113012
Total charge density on r-space grids: 0.0561095654
Total charge density g-space grids: 0.0561095654
24 Broy./Diag. 0.10E+00 14.2 0.00000005 -6037.5007836512 -5.61E-07
*** SCF run converged in 24 steps ***
Electronic density on regular grids: -1151.9387791334 0.0612208666
Core density on regular grids: 1151.9948886988 -0.0051113012
Total charge density on r-space grids: 0.0561095654
Total charge density g-space grids: 0.0561095654
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3811.01314945046033
Hartree energy: 3418.63906806975137
Exchange-correlation energy: -901.50533167667413
Electronic entropic energy: -0.01692460859226
Fermi energy: 0.04131011785146
Total energy: -6037.50078365119953
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 9.009815 -0.009815
2 Na 1 8.984067 0.015933
3 Na 1 8.998781 0.001219
4 Na 1 8.979392 0.020608
5 Na 1 9.004922 -0.004922
6 Na 1 9.001051 -0.001051
7 Na 1 8.982170 0.017830
8 Na 1 8.983532 0.016468
9 Na 1 9.011163 -0.011163
10 Na 1 8.994681 0.005319
11 Na 1 8.992399 0.007601
12 Na 1 9.011016 -0.011016
13 Na 1 9.004400 -0.004400
14 Na 1 8.996111 0.003889
15 Na 1 8.987185 0.012815
16 Na 1 8.977669 0.022331
17 Na 1 9.004185 -0.004185
18 Na 1 8.997321 0.002679
19 Na 1 9.020489 -0.020489
20 Na 1 9.019898 -0.019898
21 Na 1 8.987791 0.012209
22 Na 1 9.014439 -0.014439
23 Na 1 8.971245 0.028755
24 Na 1 8.970607 0.029393
25 Na 1 8.997095 0.002905
26 Na 1 8.982295 0.017705
27 Na 1 9.023854 -0.023854
28 Na 1 8.992499 0.007501
29 Na 1 8.998583 0.001417
30 Na 1 8.994397 0.005603
31 Na 1 9.000912 -0.000912
32 Na 1 9.004499 -0.004499
33 Na 1 8.980152 0.019848
34 Na 1 9.026008 -0.026008
35 Na 1 9.007341 -0.007341
36 Na 1 9.005401 -0.005401
37 Na 1 9.030908 -0.030908
38 Na 1 8.999296 0.000704
39 Na 1 8.997684 0.002316
40 Na 1 9.006412 -0.006412
41 Na 1 9.025353 -0.025353
42 Na 1 8.994577 0.005423
43 Na 1 9.021000 -0.021000
44 Na 1 8.988090 0.011910
45 Na 1 9.001524 -0.001524
46 Na 1 8.989911 0.010089
47 Na 1 9.018416 -0.018416
48 Na 1 8.982231 0.017769
49 Na 1 9.002687 -0.002687
50 Na 1 9.012990 -0.012990
51 Na 1 8.997927 0.002073
52 Na 1 9.000334 -0.000334
53 Na 1 8.980460 0.019540
54 Na 1 9.016700 -0.016700
55 Na 1 9.008171 -0.008171
56 Na 1 9.015255 -0.015255
57 Na 1 9.005509 -0.005509
58 Na 1 8.997756 0.002244
59 Na 1 9.000128 -0.000128
60 Na 1 9.000965 -0.000965
61 Na 1 8.979304 0.020696
62 Na 1 9.020500 -0.020500
63 Na 1 8.985608 0.014392
64 Na 1 9.023833 -0.023833
65 Na 1 8.971418 0.028582
66 Na 1 9.000521 -0.000521
67 Na 1 8.977663 0.022337
68 Na 1 8.965840 0.034160
69 Na 1 8.995091 0.004909
70 Na 1 8.996963 0.003037
71 Na 1 8.970848 0.029152
72 Na 1 9.029711 -0.029711
73 Na 1 8.992316 0.007684
74 Na 1 8.995124 0.004876
75 Na 1 9.011276 -0.011276
76 Na 1 8.981351 0.018649
77 Na 1 9.013400 -0.013400
78 Na 1 8.992805 0.007195
79 Na 1 9.001056 -0.001056
80 Na 1 9.018916 -0.018916
81 Na 1 8.993077 0.006923
82 Na 1 9.000307 -0.000307
83 Na 1 9.009774 -0.009774
84 Na 1 9.005641 -0.005641
85 Na 1 9.009687 -0.009687
86 Na 1 8.992066 0.007934
87 Na 1 9.010759 -0.010759
88 Na 1 9.015536 -0.015536
89 Na 1 8.993684 0.006316
90 Na 1 8.990836 0.009164
91 Na 1 9.001678 -0.001678
92 Na 1 9.008856 -0.008856
93 Na 1 8.986210 0.013790
94 Na 1 8.992190 0.007810
95 Na 1 8.976463 0.023537
96 Na 1 9.021638 -0.021638
97 Na 1 8.976774 0.023226
98 Na 1 9.012003 -0.012003
99 Na 1 9.016917 -0.016917
100 Na 1 9.016736 -0.016736
101 Na 1 9.008615 -0.008615
102 Na 1 8.973910 0.026090
103 Na 1 8.989748 0.010252
104 Na 1 9.022777 -0.022777
105 Na 1 8.970570 0.029430
106 Na 1 9.003708 -0.003708
107 Na 1 9.003468 -0.003468
108 Na 1 8.979959 0.020041
109 Na 1 9.017229 -0.017229
110 Na 1 9.010760 -0.010760
111 Na 1 9.009026 -0.009026
112 Na 1 9.017750 -0.017750
113 Na 1 8.983810 0.016190
114 Na 1 8.992479 0.007521
115 Na 1 8.991412 0.008588
116 Na 1 8.978661 0.021339
117 Na 1 9.029934 -0.029934
118 Na 1 9.002327 -0.002327
119 Na 1 8.987328 0.012672
120 Na 1 9.021024 -0.021024
121 Na 1 8.998166 0.001834
122 Na 1 9.004623 -0.004623
123 Na 1 9.016660 -0.016660
124 Na 1 9.007603 -0.007603
125 Na 1 9.020448 -0.020448
126 Na 1 8.994909 0.005091
127 Na 1 8.988929 0.011071
128 Na 1 9.008145 -0.008145
# Total charge 1152.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.008 -0.008
2 Na 1 9.000 9.001 -0.001
3 Na 1 9.000 9.002 -0.002
4 Na 1 9.000 9.000 0.000
5 Na 1 9.000 9.009 -0.009
6 Na 1 9.000 9.006 -0.006
7 Na 1 9.000 9.011 -0.011
8 Na 1 9.000 9.003 -0.003
9 Na 1 9.000 9.007 -0.007
10 Na 1 9.000 9.003 -0.003
11 Na 1 9.000 8.997 0.003
12 Na 1 9.000 9.000 -0.000
13 Na 1 9.000 9.003 -0.003
14 Na 1 9.000 9.009 -0.009
15 Na 1 9.000 9.001 -0.001
16 Na 1 9.000 9.002 -0.002
17 Na 1 9.000 9.011 -0.011
18 Na 1 9.000 9.001 -0.001
19 Na 1 9.000 9.005 -0.005
20 Na 1 9.000 9.004 -0.004
21 Na 1 9.000 9.001 -0.001
22 Na 1 9.000 9.009 -0.009
23 Na 1 9.000 9.013 -0.013
24 Na 1 9.000 8.999 0.001
25 Na 1 9.000 9.006 -0.006
26 Na 1 9.000 9.000 0.000
27 Na 1 9.000 9.006 -0.006
28 Na 1 9.000 9.008 -0.008
29 Na 1 9.000 9.005 -0.005
30 Na 1 9.000 9.006 -0.006
31 Na 1 9.000 9.008 -0.008
32 Na 1 9.000 9.003 -0.003
33 Na 1 9.000 9.005 -0.005
34 Na 1 9.000 9.009 -0.009
35 Na 1 9.000 9.008 -0.008
36 Na 1 9.000 9.003 -0.003
37 Na 1 9.000 9.007 -0.007
38 Na 1 9.000 9.003 -0.003
39 Na 1 9.000 8.999 0.001
40 Na 1 9.000 9.006 -0.006
41 Na 1 9.000 9.005 -0.005
42 Na 1 9.000 9.002 -0.002
43 Na 1 9.000 9.000 0.000
44 Na 1 9.000 9.002 -0.002
45 Na 1 9.000 9.006 -0.006
46 Na 1 9.000 9.004 -0.004
47 Na 1 9.000 9.001 -0.001
48 Na 1 9.000 8.999 0.001
49 Na 1 9.000 9.007 -0.007
50 Na 1 9.000 9.004 -0.004
51 Na 1 9.000 9.000 -0.000
52 Na 1 9.000 9.005 -0.005
53 Na 1 9.000 9.003 -0.003
54 Na 1 9.000 9.007 -0.007
55 Na 1 9.000 9.004 -0.004
56 Na 1 9.000 9.000 0.000
57 Na 1 9.000 8.992 0.008
58 Na 1 9.000 9.007 -0.007
59 Na 1 9.000 9.001 -0.001
60 Na 1 9.000 9.001 -0.001
61 Na 1 9.000 9.003 -0.003
62 Na 1 9.000 8.997 0.003
63 Na 1 9.000 8.999 0.001
64 Na 1 9.000 9.007 -0.007
65 Na 1 9.000 9.009 -0.009
66 Na 1 9.000 9.002 -0.002
67 Na 1 9.000 9.006 -0.006
68 Na 1 9.000 9.005 -0.005
69 Na 1 9.000 9.011 -0.011
70 Na 1 9.000 9.004 -0.004
71 Na 1 9.000 9.000 0.000
72 Na 1 9.000 9.002 -0.002
73 Na 1 9.000 8.998 0.002
74 Na 1 9.000 9.005 -0.005
75 Na 1 9.000 9.000 -0.000
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.007 -0.007
78 Na 1 9.000 9.002 -0.002
79 Na 1 9.000 9.002 -0.002
80 Na 1 9.000 9.000 -0.000
81 Na 1 9.000 9.011 -0.011
82 Na 1 9.000 9.005 -0.005
83 Na 1 9.000 9.011 -0.011
84 Na 1 9.000 9.000 -0.000
85 Na 1 9.000 9.006 -0.006
86 Na 1 9.000 9.006 -0.006
87 Na 1 9.000 9.004 -0.004
88 Na 1 9.000 9.007 -0.007
89 Na 1 9.000 9.008 -0.008
90 Na 1 9.000 9.002 -0.002
91 Na 1 9.000 9.002 -0.002
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.003 -0.003
94 Na 1 9.000 9.004 -0.004
95 Na 1 9.000 9.003 -0.003
96 Na 1 9.000 9.010 -0.010
97 Na 1 9.000 8.996 0.004
98 Na 1 9.000 9.003 -0.003
99 Na 1 9.000 9.006 -0.006
100 Na 1 9.000 9.003 -0.003
101 Na 1 9.000 9.007 -0.007
102 Na 1 9.000 8.998 0.002
103 Na 1 9.000 9.004 -0.004
104 Na 1 9.000 9.007 -0.007
105 Na 1 9.000 8.999 0.001
106 Na 1 9.000 9.010 -0.010
107 Na 1 9.000 9.002 -0.002
108 Na 1 9.000 8.999 0.001
109 Na 1 9.000 9.009 -0.009
110 Na 1 9.000 9.004 -0.004
111 Na 1 9.000 8.999 0.001
112 Na 1 9.000 9.001 -0.001
113 Na 1 9.000 9.007 -0.007
114 Na 1 9.000 9.006 -0.006
115 Na 1 9.000 8.997 0.003
116 Na 1 9.000 9.004 -0.004
117 Na 1 9.000 8.998 0.002
118 Na 1 9.000 9.003 -0.003
119 Na 1 9.000 9.001 -0.001
120 Na 1 9.000 9.003 -0.003
121 Na 1 9.000 8.999 0.001
122 Na 1 9.000 9.002 -0.002
123 Na 1 9.000 9.000 -0.000
124 Na 1 9.000 9.003 -0.003
125 Na 1 9.000 9.004 -0.004
126 Na 1 9.000 9.002 -0.002
127 Na 1 9.000 8.996 0.004
128 Na 1 9.000 9.007 -0.007
Total Charge -0.470
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9387791333 0.0612208667
Core density on regular grids: 1151.9948886988 -0.0051113012
Total charge density on r-space grids: 0.0561095655
Total charge density g-space grids: 0.0561095655
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.500783991806202
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na -0.00229671 -0.00258957 -0.00321427
2 1 Na -0.00073592 -0.00148688 0.00068765
3 1 Na -0.00182997 0.00288103 -0.00116456
4 1 Na -0.00563198 -0.00031868 -0.00613339
5 1 Na 0.00118458 0.00342500 0.00346473
6 1 Na -0.00334675 0.00204437 0.00118809
7 1 Na -0.00415781 0.00260271 0.00182488
8 1 Na 0.00115199 0.00289631 0.00289693
9 1 Na 0.00434308 -0.00001223 -0.00261197
10 1 Na 0.00670634 -0.00570360 0.00277243
11 1 Na -0.00185337 0.00471688 0.00279531
12 1 Na -0.00448262 0.00619072 0.00389146
13 1 Na -0.00357025 0.00163948 0.00377195
14 1 Na 0.00381550 0.00420945 0.00036778
15 1 Na 0.00526904 -0.00014631 -0.00395293
16 1 Na -0.00332151 -0.00185228 -0.00667561
17 1 Na 0.00352596 -0.00130974 -0.00272943
18 1 Na -0.00216308 0.00086101 0.00168091
19 1 Na -0.00145725 -0.00395603 0.00543005
20 1 Na 0.00262485 0.00195129 -0.00005119
21 1 Na -0.00163934 -0.00253139 0.00563322
22 1 Na 0.00340125 -0.00345050 -0.00289777
23 1 Na -0.00111213 -0.00336046 -0.00008175
24 1 Na 0.00080374 0.00389565 -0.00545222
25 1 Na 0.00184227 0.00246225 0.00237026
26 1 Na -0.00154620 -0.00215452 0.00177739
27 1 Na -0.00031312 0.00036185 -0.00010469
28 1 Na 0.00294133 -0.00483662 -0.00361402
29 1 Na 0.00559022 -0.00184088 -0.00336460
30 1 Na -0.00321437 -0.00393891 -0.00324070
31 1 Na 0.00479619 0.00125277 0.00094519
32 1 Na 0.00502712 -0.00339068 -0.00077748
33 1 Na -0.00566806 -0.00497642 -0.00619946
34 1 Na 0.00336462 -0.00100232 0.00424227
35 1 Na -0.00062108 -0.00387554 0.00247980
36 1 Na -0.00487708 0.00147489 0.00608873
37 1 Na 0.00675406 0.00129559 -0.00102536
38 1 Na -0.00001759 -0.00018716 -0.00075592
39 1 Na -0.00416935 -0.00347256 -0.00325443
40 1 Na 0.00013174 -0.00293637 -0.00572938
41 1 Na -0.00506287 -0.00515493 0.00283684
42 1 Na -0.00089073 0.00132893 0.00072143
43 1 Na 0.00118740 -0.00043838 -0.00164694
44 1 Na 0.00377941 0.00166283 -0.00279761
45 1 Na 0.00469761 0.00404117 -0.00224483
46 1 Na -0.00443611 -0.00019844 -0.00056344
47 1 Na -0.00288684 0.00356655 0.00376991
48 1 Na -0.00087670 -0.00186341 -0.00363588
49 1 Na 0.00342582 0.00531719 -0.00248229
50 1 Na -0.00340526 -0.00063840 0.00447317
51 1 Na -0.00318392 -0.00314092 -0.00338276
52 1 Na -0.00392684 -0.00000988 -0.00533605
53 1 Na -0.00088545 0.00370766 -0.00069290
54 1 Na -0.00453432 0.00692312 -0.00604721
55 1 Na 0.00195105 0.00480973 -0.00605716
56 1 Na -0.00379297 -0.00131063 0.00208144
57 1 Na 0.00299832 -0.00086679 0.00085477
58 1 Na 0.00121894 -0.00211258 0.00103591
59 1 Na 0.00387062 -0.00253073 0.00147388
60 1 Na 0.00368558 -0.00194562 -0.00201305
61 1 Na 0.00020370 -0.00510344 -0.00303473
62 1 Na -0.00004550 0.00064581 -0.00387345
63 1 Na 0.00549251 -0.00532562 -0.00404249
64 1 Na -0.00150478 0.00484508 0.00420617
65 1 Na 0.00027301 0.00092264 -0.00076610
66 1 Na -0.00437327 -0.00382630 0.00157341
67 1 Na 0.00405030 0.00459163 0.00439830
68 1 Na -0.00571923 -0.00493167 -0.00523712
69 1 Na -0.00055291 0.00371423 -0.00538512
70 1 Na -0.00006118 -0.00642080 0.00087872
71 1 Na -0.00420908 0.00055125 0.00024061
72 1 Na -0.00267983 -0.00120117 -0.00049168
73 1 Na -0.00276595 -0.00397617 -0.00315175
74 1 Na 0.00253033 -0.00005867 -0.00309481
75 1 Na -0.00247526 0.00072058 -0.00027294
76 1 Na -0.00500482 -0.00158164 -0.00255082
77 1 Na -0.00127010 -0.00019474 -0.00012318
78 1 Na 0.00106312 -0.00403944 0.00057773
79 1 Na 0.00268615 -0.00340023 0.00504281
80 1 Na -0.00518110 -0.00494177 -0.00046190
81 1 Na -0.00016330 0.00160879 -0.00222192
82 1 Na 0.00120121 0.00188264 0.00067100
83 1 Na 0.00220713 -0.00475651 -0.00361312
84 1 Na 0.00096471 -0.00484077 0.00292408
85 1 Na 0.00089105 -0.00273912 0.00087952
86 1 Na -0.00208808 -0.00041497 0.00009738
87 1 Na -0.00262437 -0.00339012 -0.00251589
88 1 Na 0.00372434 0.00535532 -0.00293550
89 1 Na -0.00581024 -0.00346003 0.00157744
90 1 Na -0.00434235 -0.00136375 -0.00344813
91 1 Na 0.00320532 -0.00419445 0.00201588
92 1 Na 0.00065755 0.00518581 -0.00409068
93 1 Na -0.00257771 -0.00413345 0.00242776
94 1 Na -0.00373345 -0.00276902 0.00031179
95 1 Na 0.00152974 0.00443085 0.00131710
96 1 Na 0.00282180 0.00480939 0.00334658
97 1 Na 0.00348278 -0.00188155 0.00198777
98 1 Na 0.00234556 -0.00433010 -0.00192956
99 1 Na -0.00215629 -0.00236815 -0.00320746
100 1 Na -0.00293708 -0.00287479 0.00535053
101 1 Na 0.00406275 -0.00390988 -0.00099101
102 1 Na -0.00211793 -0.00462870 -0.00281894
103 1 Na 0.00406850 0.00302765 -0.00353533
104 1 Na 0.00281012 -0.00128669 -0.00319670
105 1 Na -0.00145265 -0.00010544 -0.00381245
106 1 Na -0.00405976 -0.00058227 0.00049707
107 1 Na 0.00017271 0.00365744 0.00058616
108 1 Na 0.00445927 -0.00176086 0.00388287
109 1 Na -0.00048791 -0.00400997 0.00431967
110 1 Na -0.00504521 -0.00110530 -0.00351211
111 1 Na -0.00220636 -0.00303505 -0.00228790
112 1 Na 0.00129862 0.00294523 -0.00538650
113 1 Na 0.00161458 0.00179065 0.00518907
114 1 Na 0.00248343 0.00341841 0.00077612
115 1 Na -0.00235049 -0.00342711 0.00658383
116 1 Na 0.00348066 -0.00173801 0.00012119
117 1 Na -0.00340101 -0.00044044 -0.00380034
118 1 Na -0.00361746 0.00313305 0.00494034
119 1 Na -0.00277766 -0.00318254 -0.00437505
120 1 Na 0.00164717 -0.00351184 -0.00631950
121 1 Na 0.00198909 -0.00095033 -0.00212105
122 1 Na -0.00231981 -0.00101311 0.00106966
123 1 Na -0.00513185 -0.00159800 0.00582563
124 1 Na 0.00092937 0.00074407 0.00284911
125 1 Na 0.00597929 0.00407981 0.00289666
126 1 Na -0.00481068 -0.00126558 -0.00437963
127 1 Na -0.00111148 -0.00059213 0.00306999
128 1 Na -0.00019260 0.00414570 -0.00500467
SUM OF ATOMIC FORCES -0.03085187 -0.06447756 -0.05393246 0.08954276
Centre of mass motion (COM): x = 0.0000076674
y = 0.0000063116
z = 0.0000034334
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 66
TIME [fs] = 33.000000
CONSERVED QUANTITY [hartree] = -0.603728891185E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 304.47 279.89
ENERGY DRIFT PER ATOM [K] = 0.179443937541E+03 0.338168362800E+02
POTENTIAL ENERGY[hartree] = -0.603750078399E+04 -0.603756196296E+04
KINETIC ENERGY [hartree] = 0.189518522735E+00 0.204109269055E+00
TEMPERATURE [K] = 314.148 338.334
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4337
Total number of matrix elements: 351297
Average number of particle pairs: 68
Maximum number of particle pairs: 88
Average number of matrix element: 5490
Maximum number of matrix elements: 7128
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4145
Percentage non-zero blocks: 50.21
Average number of blocks per CPU: 65
Maximum number of blocks per CPU: 80
Average number of matrix elements per CPU: 5257
Maximum number of matrix elements per CPU: 6490
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9386858544 0.0613141456
Core density on regular grids: 1151.9948848020 -0.0051151980
Total charge density on r-space grids: 0.0561989477
Total charge density g-space grids: 0.0561989477
1 Broy./Diag. 0.10E+00 4.7 0.01968679 -6037.4907461642 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9386855007 0.0613144993
Core density on regular grids: 1151.9948848020 -0.0051151980
Total charge density on r-space grids: 0.0561993013
Total charge density g-space grids: 0.0561993013
2 Broy./Diag. 0.10E+00 6.8 0.00029666 -6037.4675479144 2.32E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9386836690 0.0613163310
Core density on regular grids: 1151.9948848020 -0.0051151980
Total charge density on r-space grids: 0.0562011330
Total charge density g-space grids: 0.0562011330
3 Broy./Diag. 0.10E+00 7.7 0.00139826 -6037.4778541746 -1.03E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9386828588 0.0613171412
Core density on regular grids: 1151.9948848020 -0.0051151980
Total charge density on r-space grids: 0.0562019432
Total charge density g-space grids: 0.0562019432
4 Broy./Diag. 0.10E+00 8.1 0.00031318 -6037.4861920109 -8.34E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9386819346 0.0613180654
Core density on regular grids: 1151.9948848020 -0.0051151980
Total charge density on r-space grids: 0.0562028674
Total charge density g-space grids: 0.0562028674
5 Broy./Diag. 0.10E+00 8.7 0.00039764 -6037.4933752239 -7.18E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9386820387 0.0613179613
Core density on regular grids: 1151.9948848020 -0.0051151980
Total charge density on r-space grids: 0.0562027633
Total charge density g-space grids: 0.0562027633
6 Broy./Diag. 0.10E+00 9.5 0.00011575 -6037.4956403047 -2.27E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9386824673 0.0613175327
Core density on regular grids: 1151.9948848020 -0.0051151980
Total charge density on r-space grids: 0.0562023347
Total charge density g-space grids: 0.0562023347
7 Broy./Diag. 0.10E+00 10.4 0.00035680 -6037.4945989363 1.04E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9386824790 0.0613175210
Core density on regular grids: 1151.9948848020 -0.0051151980
Total charge density on r-space grids: 0.0562023231
Total charge density g-space grids: 0.0562023231
8 Broy./Diag. 0.10E+00 11.5 0.00003680 -6037.4952368070 -6.38E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9386824882 0.0613175118
Core density on regular grids: 1151.9948848020 -0.0051151980
Total charge density on r-space grids: 0.0562023138
Total charge density g-space grids: 0.0562023138
9 Broy./Diag. 0.10E+00 12.8 0.00010500 -6037.4955114101 -2.75E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9386824677 0.0613175323
Core density on regular grids: 1151.9948848020 -0.0051151980
Total charge density on r-space grids: 0.0562023343
Total charge density g-space grids: 0.0562023343
10 Broy./Diag. 0.10E+00 14.1 0.00003024 -6037.4958167273 -3.05E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9386824480 0.0613175520
Core density on regular grids: 1151.9948848020 -0.0051151980
Total charge density on r-space grids: 0.0562023541
Total charge density g-space grids: 0.0562023541
11 Broy./Diag. 0.10E+00 14.2 0.00002595 -6037.4959556223 -1.39E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9386824357 0.0613175643
Core density on regular grids: 1151.9948848020 -0.0051151980
Total charge density on r-space grids: 0.0562023663
Total charge density g-space grids: 0.0562023663
12 Broy./Diag. 0.10E+00 14.2 0.00001715 -6037.4959736055 -1.80E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9386824304 0.0613175696
Core density on regular grids: 1151.9948848020 -0.0051151980
Total charge density on r-space grids: 0.0562023716
Total charge density g-space grids: 0.0562023716
13 Broy./Diag. 0.10E+00 14.2 0.00000942 -6037.4959191536 5.45E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9386824368 0.0613175632
Core density on regular grids: 1151.9948848020 -0.0051151980
Total charge density on r-space grids: 0.0562023653
Total charge density g-space grids: 0.0562023653
14 Broy./Diag. 0.10E+00 14.2 0.00000627 -6037.4958660723 5.31E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9386824465 0.0613175535
Core density on regular grids: 1151.9948848020 -0.0051151980
Total charge density on r-space grids: 0.0562023555
Total charge density g-space grids: 0.0562023555
15 Broy./Diag. 0.10E+00 14.2 0.00001000 -6037.4958046987 6.14E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9386824453 0.0613175547
Core density on regular grids: 1151.9948848020 -0.0051151980
Total charge density on r-space grids: 0.0562023567
Total charge density g-space grids: 0.0562023567
16 Broy./Diag. 0.10E+00 14.2 0.00000128 -6037.4957713087 3.34E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9386824413 0.0613175587
Core density on regular grids: 1151.9948848020 -0.0051151980
Total charge density on r-space grids: 0.0562023607
Total charge density g-space grids: 0.0562023607
17 Broy./Diag. 0.10E+00 14.2 0.00000309 -6037.4957853064 -1.40E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9386824401 0.0613175599
Core density on regular grids: 1151.9948848020 -0.0051151980
Total charge density on r-space grids: 0.0562023619
Total charge density g-space grids: 0.0562023619
18 Broy./Diag. 0.10E+00 14.2 0.00000095 -6037.4957858562 -5.50E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9386824393 0.0613175607
Core density on regular grids: 1151.9948848020 -0.0051151980
Total charge density on r-space grids: 0.0562023628
Total charge density g-space grids: 0.0562023628
19 Broy./Diag. 0.10E+00 14.1 0.00000086 -6037.4957861838 -3.28E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9386824398 0.0613175602
Core density on regular grids: 1151.9948848020 -0.0051151980
Total charge density on r-space grids: 0.0562023622
Total charge density g-space grids: 0.0562023622
20 Broy./Diag. 0.10E+00 14.1 0.00000062 -6037.4957805769 5.61E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9386824404 0.0613175596
Core density on regular grids: 1151.9948848020 -0.0051151980
Total charge density on r-space grids: 0.0562023617
Total charge density g-space grids: 0.0562023617
21 Broy./Diag. 0.10E+00 14.1 0.00000062 -6037.4957740975 6.48E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9386824404 0.0613175596
Core density on regular grids: 1151.9948848020 -0.0051151980
Total charge density on r-space grids: 0.0562023617
Total charge density g-space grids: 0.0562023617
22 Broy./Diag. 0.10E+00 14.1 0.00000010 -6037.4957728404 1.26E-06
*** SCF run converged in 22 steps ***
Electronic density on regular grids: -1151.9386824404 0.0613175596
Core density on regular grids: 1151.9948848020 -0.0051151980
Total charge density on r-space grids: 0.0562023617
Total charge density g-space grids: 0.0562023617
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3811.02491429496649
Hartree energy: 3418.63423794705159
Exchange-correlation energy: -901.50732778986890
Electronic entropic energy: -0.01685240684389
Fermi energy: 0.04129157017373
Total energy: -6037.49577284043971
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 9.011239 -0.011239
2 Na 1 8.984572 0.015428
3 Na 1 8.998755 0.001245
4 Na 1 8.980529 0.019471
5 Na 1 9.001052 -0.001052
6 Na 1 8.999571 0.000429
7 Na 1 8.992654 0.007346
8 Na 1 8.971567 0.028433
9 Na 1 9.012174 -0.012174
10 Na 1 8.994328 0.005672
11 Na 1 8.992605 0.007395
12 Na 1 9.009746 -0.009746
13 Na 1 9.001718 -0.001718
14 Na 1 8.996375 0.003625
15 Na 1 8.987611 0.012389
16 Na 1 8.977166 0.022834
17 Na 1 9.005331 -0.005331
18 Na 1 8.996924 0.003076
19 Na 1 9.023341 -0.023341
20 Na 1 9.019579 -0.019579
21 Na 1 8.987122 0.012878
22 Na 1 9.015045 -0.015045
23 Na 1 8.970318 0.029682
24 Na 1 8.966758 0.033242
25 Na 1 8.997993 0.002007
26 Na 1 8.982195 0.017805
27 Na 1 9.023841 -0.023841
28 Na 1 8.992999 0.007001
29 Na 1 9.001025 -0.001025
30 Na 1 8.983487 0.016513
31 Na 1 9.001542 -0.001542
32 Na 1 9.004219 -0.004219
33 Na 1 8.981827 0.018173
34 Na 1 9.022178 -0.022178
35 Na 1 9.008719 -0.008719
36 Na 1 9.004965 -0.004965
37 Na 1 9.032056 -0.032056
38 Na 1 9.000116 -0.000116
39 Na 1 9.003207 -0.003207
40 Na 1 9.005000 -0.005000
41 Na 1 9.026471 -0.026471
42 Na 1 8.995219 0.004781
43 Na 1 9.020985 -0.020985
44 Na 1 8.988402 0.011598
45 Na 1 9.001075 -0.001075
46 Na 1 8.992235 0.007765
47 Na 1 9.018856 -0.018856
48 Na 1 8.981238 0.018762
49 Na 1 9.002749 -0.002749
50 Na 1 9.012799 -0.012799
51 Na 1 8.998279 0.001721
52 Na 1 8.997741 0.002259
53 Na 1 8.979784 0.020216
54 Na 1 9.016974 -0.016974
55 Na 1 9.008968 -0.008968
56 Na 1 9.015395 -0.015395
57 Na 1 9.006957 -0.006957
58 Na 1 8.986101 0.013899
59 Na 1 9.001587 -0.001587
60 Na 1 9.003359 -0.003359
61 Na 1 8.978987 0.021013
62 Na 1 9.021772 -0.021772
63 Na 1 8.985634 0.014366
64 Na 1 9.025352 -0.025352
65 Na 1 8.975183 0.024817
66 Na 1 8.989898 0.010102
67 Na 1 8.983219 0.016781
68 Na 1 8.967077 0.032923
69 Na 1 8.994861 0.005139
70 Na 1 8.997458 0.002542
71 Na 1 8.969246 0.030754
72 Na 1 9.033944 -0.033944
73 Na 1 8.997685 0.002315
74 Na 1 8.991227 0.008773
75 Na 1 9.011731 -0.011731
76 Na 1 8.984903 0.015097
77 Na 1 9.013834 -0.013834
78 Na 1 8.992711 0.007289
79 Na 1 8.997329 0.002671
80 Na 1 9.019223 -0.019223
81 Na 1 8.994260 0.005740
82 Na 1 9.000740 -0.000740
83 Na 1 9.009809 -0.009809
84 Na 1 9.005023 -0.005023
85 Na 1 9.008660 -0.008660
86 Na 1 8.992258 0.007742
87 Na 1 9.011107 -0.011107
88 Na 1 9.015608 -0.015608
89 Na 1 8.994144 0.005856
90 Na 1 8.990240 0.009760
91 Na 1 9.002429 -0.002429
92 Na 1 9.008822 -0.008822
93 Na 1 8.986687 0.013313
94 Na 1 8.991912 0.008088
95 Na 1 8.976146 0.023854
96 Na 1 9.021772 -0.021772
97 Na 1 8.972113 0.027887
98 Na 1 9.012614 -0.012614
99 Na 1 9.017658 -0.017658
100 Na 1 9.016942 -0.016942
101 Na 1 9.008547 -0.008547
102 Na 1 8.974787 0.025213
103 Na 1 8.989375 0.010625
104 Na 1 9.024577 -0.024577
105 Na 1 8.971653 0.028347
106 Na 1 9.001235 -0.001235
107 Na 1 9.004419 -0.004419
108 Na 1 8.983484 0.016516
109 Na 1 9.015799 -0.015799
110 Na 1 9.011635 -0.011635
111 Na 1 9.008757 -0.008757
112 Na 1 9.017764 -0.017764
113 Na 1 8.984669 0.015331
114 Na 1 8.989232 0.010768
115 Na 1 8.993094 0.006906
116 Na 1 8.978285 0.021715
117 Na 1 9.029412 -0.029412
118 Na 1 9.002693 -0.002693
119 Na 1 8.987542 0.012458
120 Na 1 9.021021 -0.021021
121 Na 1 8.998363 0.001637
122 Na 1 9.004825 -0.004825
123 Na 1 9.016875 -0.016875
124 Na 1 9.007695 -0.007695
125 Na 1 9.020510 -0.020510
126 Na 1 8.996931 0.003069
127 Na 1 8.988123 0.011877
128 Na 1 9.011857 -0.011857
# Total charge 1152.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.008 -0.008
2 Na 1 9.000 9.002 -0.002
3 Na 1 9.000 9.002 -0.002
4 Na 1 9.000 9.000 0.000
5 Na 1 9.000 9.009 -0.009
6 Na 1 9.000 9.005 -0.005
7 Na 1 9.000 9.012 -0.012
8 Na 1 9.000 9.002 -0.002
9 Na 1 9.000 9.008 -0.008
10 Na 1 9.000 9.003 -0.003
11 Na 1 9.000 8.997 0.003
12 Na 1 9.000 9.000 -0.000
13 Na 1 9.000 9.003 -0.003
14 Na 1 9.000 9.009 -0.009
15 Na 1 9.000 9.001 -0.001
16 Na 1 9.000 9.002 -0.002
17 Na 1 9.000 9.011 -0.011
18 Na 1 9.000 9.001 -0.001
19 Na 1 9.000 9.005 -0.005
20 Na 1 9.000 9.004 -0.004
21 Na 1 9.000 9.001 -0.001
22 Na 1 9.000 9.009 -0.009
23 Na 1 9.000 9.013 -0.013
24 Na 1 9.000 8.999 0.001
25 Na 1 9.000 9.006 -0.006
26 Na 1 9.000 9.000 0.000
27 Na 1 9.000 9.006 -0.006
28 Na 1 9.000 9.008 -0.008
29 Na 1 9.000 9.005 -0.005
30 Na 1 9.000 9.006 -0.006
31 Na 1 9.000 9.008 -0.008
32 Na 1 9.000 9.003 -0.003
33 Na 1 9.000 9.005 -0.005
34 Na 1 9.000 9.010 -0.010
35 Na 1 9.000 9.009 -0.009
36 Na 1 9.000 9.003 -0.003
37 Na 1 9.000 9.007 -0.007
38 Na 1 9.000 9.003 -0.003
39 Na 1 9.000 8.999 0.001
40 Na 1 9.000 9.005 -0.005
41 Na 1 9.000 9.005 -0.005
42 Na 1 9.000 9.002 -0.002
43 Na 1 9.000 9.000 0.000
44 Na 1 9.000 9.002 -0.002
45 Na 1 9.000 9.006 -0.006
46 Na 1 9.000 9.004 -0.004
47 Na 1 9.000 9.002 -0.002
48 Na 1 9.000 8.999 0.001
49 Na 1 9.000 9.007 -0.007
50 Na 1 9.000 9.004 -0.004
51 Na 1 9.000 9.000 -0.000
52 Na 1 9.000 9.005 -0.005
53 Na 1 9.000 9.003 -0.003
54 Na 1 9.000 9.007 -0.007
55 Na 1 9.000 9.004 -0.004
56 Na 1 9.000 9.000 0.000
57 Na 1 9.000 8.992 0.008
58 Na 1 9.000 9.007 -0.007
59 Na 1 9.000 9.001 -0.001
60 Na 1 9.000 9.001 -0.001
61 Na 1 9.000 9.003 -0.003
62 Na 1 9.000 8.997 0.003
63 Na 1 9.000 8.999 0.001
64 Na 1 9.000 9.007 -0.007
65 Na 1 9.000 9.009 -0.009
66 Na 1 9.000 9.002 -0.002
67 Na 1 9.000 9.006 -0.006
68 Na 1 9.000 9.005 -0.005
69 Na 1 9.000 9.011 -0.011
70 Na 1 9.000 9.004 -0.004
71 Na 1 9.000 8.999 0.001
72 Na 1 9.000 9.002 -0.002
73 Na 1 9.000 8.998 0.002
74 Na 1 9.000 9.005 -0.005
75 Na 1 9.000 9.000 -0.000
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.008 -0.008
78 Na 1 9.000 9.003 -0.003
79 Na 1 9.000 9.002 -0.002
80 Na 1 9.000 9.001 -0.001
81 Na 1 9.000 9.011 -0.011
82 Na 1 9.000 9.005 -0.005
83 Na 1 9.000 9.012 -0.012
84 Na 1 9.000 9.001 -0.001
85 Na 1 9.000 9.005 -0.005
86 Na 1 9.000 9.006 -0.006
87 Na 1 9.000 9.004 -0.004
88 Na 1 9.000 9.007 -0.007
89 Na 1 9.000 9.009 -0.009
90 Na 1 9.000 9.002 -0.002
91 Na 1 9.000 9.002 -0.002
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.003 -0.003
94 Na 1 9.000 9.004 -0.004
95 Na 1 9.000 9.003 -0.003
96 Na 1 9.000 9.009 -0.009
97 Na 1 9.000 8.995 0.005
98 Na 1 9.000 9.004 -0.004
99 Na 1 9.000 9.006 -0.006
100 Na 1 9.000 9.003 -0.003
101 Na 1 9.000 9.008 -0.008
102 Na 1 9.000 8.999 0.001
103 Na 1 9.000 9.004 -0.004
104 Na 1 9.000 9.007 -0.007
105 Na 1 9.000 8.999 0.001
106 Na 1 9.000 9.010 -0.010
107 Na 1 9.000 9.002 -0.002
108 Na 1 9.000 8.999 0.001
109 Na 1 9.000 9.009 -0.009
110 Na 1 9.000 9.005 -0.005
111 Na 1 9.000 8.998 0.002
112 Na 1 9.000 9.000 -0.000
113 Na 1 9.000 9.007 -0.007
114 Na 1 9.000 9.006 -0.006
115 Na 1 9.000 8.997 0.003
116 Na 1 9.000 9.004 -0.004
117 Na 1 9.000 8.998 0.002
118 Na 1 9.000 9.003 -0.003
119 Na 1 9.000 9.000 -0.000
120 Na 1 9.000 9.003 -0.003
121 Na 1 9.000 8.999 0.001
122 Na 1 9.000 9.002 -0.002
123 Na 1 9.000 9.000 -0.000
124 Na 1 9.000 9.003 -0.003
125 Na 1 9.000 9.004 -0.004
126 Na 1 9.000 9.002 -0.002
127 Na 1 9.000 8.996 0.004
128 Na 1 9.000 9.007 -0.007
Total Charge -0.470
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9386824402 0.0613175598
Core density on regular grids: 1151.9948848020 -0.0051151980
Total charge density on r-space grids: 0.0562023618
Total charge density g-space grids: 0.0562023618
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.495777333454498
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na -0.00281962 -0.00208744 -0.00311112
2 1 Na -0.00101383 -0.00128057 0.00093585
3 1 Na -0.00168652 0.00214602 -0.00078945
4 1 Na -0.00637896 0.00025534 -0.00645462
5 1 Na 0.00006724 0.00362331 0.00291994
6 1 Na -0.00212274 0.00287889 0.00152060
7 1 Na -0.00463315 0.00283465 0.00163286
8 1 Na 0.00166320 0.00379988 -0.00584141
9 1 Na 0.00484196 -0.00048064 -0.00242820
10 1 Na 0.00693864 -0.00660671 0.00314953
11 1 Na -0.00162653 0.00405692 0.00288132
12 1 Na 0.00628837 0.00630510 0.00332601
13 1 Na -0.00369280 0.00112417 0.00451523
14 1 Na 0.00402554 0.00432752 -0.00002098
15 1 Na 0.00538774 -0.00086996 -0.00409285
16 1 Na -0.00404942 -0.00217543 -0.00672776
17 1 Na 0.00366221 -0.00076552 -0.00318547
18 1 Na -0.00187859 0.00061460 0.00153035
19 1 Na -0.00156885 -0.00418170 0.00560198
20 1 Na 0.00291648 0.00162445 -0.00029345
21 1 Na -0.00185795 -0.00257951 0.00486781
22 1 Na 0.00399496 -0.00366081 -0.00275254
23 1 Na -0.00167732 -0.00345501 0.00018038
24 1 Na 0.00230550 0.00359375 -0.00573300
25 1 Na 0.00197542 0.00170997 0.00326666
26 1 Na -0.00205303 -0.00253527 0.00135707
27 1 Na -0.00055909 0.00085721 -0.00034290
28 1 Na 0.00275805 -0.00499608 -0.00370061
29 1 Na 0.00635839 -0.00194197 -0.00370857
30 1 Na -0.00268212 -0.00464328 -0.00358490
31 1 Na 0.00486792 0.00071252 0.00035524
32 1 Na 0.00562278 -0.00350982 -0.00133211
33 1 Na -0.00643761 -0.00535820 0.00360523
34 1 Na 0.00320916 -0.00067553 0.00452304
35 1 Na -0.00135131 -0.00417173 0.00275538
36 1 Na -0.00435483 0.00189821 0.00590449
37 1 Na -0.00289476 0.00099979 -0.00086232
38 1 Na 0.00034331 -0.00079895 -0.00104444
39 1 Na -0.00429244 -0.00353673 -0.00348061
40 1 Na 0.00104610 -0.00298032 -0.00536531
41 1 Na -0.00523415 -0.00532761 0.00334246
42 1 Na -0.00069080 0.00171400 0.00097518
43 1 Na 0.00145029 -0.00018870 -0.00145883
44 1 Na 0.00365435 0.00191424 -0.00295775
45 1 Na 0.00553752 0.00485390 -0.00264167
46 1 Na -0.00449599 0.00012059 -0.00027485
47 1 Na -0.00321329 0.00353521 0.00437203
48 1 Na -0.00107873 -0.00243007 -0.00373712
49 1 Na 0.00401859 0.00546102 -0.00233272
50 1 Na -0.00367490 -0.00038369 0.00434183
51 1 Na -0.00244594 -0.00327799 -0.00353158
52 1 Na -0.00445825 0.00075216 -0.00619385
53 1 Na -0.00120826 0.00293880 -0.00106333
54 1 Na -0.00473313 0.00680865 -0.00605076
55 1 Na 0.00256349 0.00489002 -0.00536604
56 1 Na -0.00345612 -0.00092442 0.00224241
57 1 Na 0.00258949 -0.00098490 0.00114314
58 1 Na 0.00016258 -0.00232974 0.00057199
59 1 Na 0.00369802 -0.00258867 0.00080111
60 1 Na 0.00352783 -0.00173350 -0.00181688
61 1 Na 0.00040198 -0.00539617 -0.00349013
62 1 Na -0.00029883 0.00100820 -0.00397141
63 1 Na -0.00557180 -0.00545762 -0.00387382
64 1 Na -0.00187246 0.00507134 0.00398224
65 1 Na 0.00059962 0.00057060 -0.00120990
66 1 Na -0.00407765 -0.00313146 0.00117016
67 1 Na 0.00432626 0.00421284 0.00388315
68 1 Na -0.00621660 -0.00522350 0.00463185
69 1 Na -0.00082256 0.00352359 -0.00548608
70 1 Na -0.00049043 -0.00645042 0.00176185
71 1 Na -0.00456229 -0.00023461 -0.00085277
72 1 Na -0.00258910 -0.00076047 -0.00013925
73 1 Na -0.00209982 -0.00347382 -0.00337750
74 1 Na 0.00294978 -0.00030586 -0.00248192
75 1 Na -0.00217054 0.00094558 0.00000826
76 1 Na -0.00459909 -0.00100074 -0.00230843
77 1 Na -0.00089765 0.00027997 -0.00078079
78 1 Na 0.00146955 -0.00413903 0.00112993
79 1 Na 0.00264988 -0.00352413 -0.00430381
80 1 Na -0.00519845 0.00537784 -0.00029058
81 1 Na 0.00001004 0.00132556 -0.00292089
82 1 Na 0.00188848 0.00176866 0.00109016
83 1 Na 0.00225105 -0.00403635 -0.00377635
84 1 Na 0.00126940 -0.00515083 0.00261056
85 1 Na 0.00116836 -0.00257246 0.00153422
86 1 Na -0.00184698 -0.00068175 -0.00025440
87 1 Na -0.00279480 -0.00401090 -0.00267403
88 1 Na 0.00337815 -0.00459859 -0.00317675
89 1 Na 0.00325896 -0.00388155 0.00202740
90 1 Na -0.00417209 -0.00161535 -0.00322530
91 1 Na 0.00345846 -0.00428966 0.00240070
92 1 Na 0.00044307 0.00506148 -0.00419518
93 1 Na -0.00247216 -0.00424100 0.00313550
94 1 Na -0.00354535 -0.00298062 0.00071069
95 1 Na 0.00190733 0.00426487 0.00173714
96 1 Na 0.00260354 0.00468760 0.00346896
97 1 Na 0.00276677 -0.00168336 0.00266397
98 1 Na 0.00210196 -0.00458951 -0.00158178
99 1 Na -0.00232503 -0.00264290 -0.00334973
100 1 Na -0.00308559 -0.00245860 0.00522172
101 1 Na 0.00442739 -0.00360652 -0.00080126
102 1 Na -0.00251405 -0.00429228 -0.00263146
103 1 Na 0.00394946 0.00345291 -0.00334718
104 1 Na 0.00254359 -0.00109346 -0.00329047
105 1 Na -0.00237110 -0.00043816 -0.00388091
106 1 Na -0.00313099 -0.00101836 -0.00034154
107 1 Na -0.00025264 0.00422825 0.00011703
108 1 Na 0.00502221 -0.00216641 0.00419309
109 1 Na -0.00070319 -0.00415575 0.00402108
110 1 Na 0.00439472 -0.00087611 -0.00391693
111 1 Na -0.00256344 -0.00257574 -0.00206326
112 1 Na 0.00077822 0.00233183 -0.00565604
113 1 Na 0.00257654 0.00199787 0.00530711
114 1 Na 0.00216574 0.00384159 0.00015000
115 1 Na -0.00172677 -0.00382391 -0.00374391
116 1 Na 0.00318222 -0.00184195 0.00076175
117 1 Na -0.00348654 -0.00009087 -0.00367566
118 1 Na 0.00657260 0.00273388 0.00480187
119 1 Na -0.00291212 -0.00345294 -0.00361156
120 1 Na 0.00098259 -0.00316395 -0.00631687
121 1 Na 0.00172786 -0.00077932 -0.00237539
122 1 Na -0.00238779 -0.00067451 0.00093334
123 1 Na -0.00522185 -0.00126821 0.00591563
124 1 Na 0.00070273 0.00009353 0.00308956
125 1 Na 0.00623540 0.00393798 0.00315993
126 1 Na -0.00524799 -0.00106405 -0.00487921
127 1 Na -0.00079884 -0.00013189 0.00343867
128 1 Na -0.00051114 0.00427335 -0.00528369
SUM OF ATOMIC FORCES -0.01021969 -0.06716590 -0.06413762 0.09343090
Centre of mass motion (COM): x = 0.0000075655
y = 0.0000060413
z = 0.0000031978
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 67
TIME [fs] = 33.500000
CONSERVED QUANTITY [hartree] = -0.603728457810E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 275.08 279.82
ENERGY DRIFT PER ATOM [K] = 0.190135251045E+03 0.361499469481E+02
POTENTIAL ENERGY[hartree] = -0.603749577733E+04 -0.603756097511E+04
KINETIC ENERGY [hartree] = 0.187694091537E+00 0.203864266406E+00
TEMPERATURE [K] = 311.124 337.927
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4340
Total number of matrix elements: 351540
Average number of particle pairs: 68
Maximum number of particle pairs: 88
Average number of matrix element: 5493
Maximum number of matrix elements: 7128
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4148
Percentage non-zero blocks: 50.24
Average number of blocks per CPU: 65
Maximum number of blocks per CPU: 80
Average number of matrix elements per CPU: 5260
Maximum number of matrix elements per CPU: 6490
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9385652997 0.0614347003
Core density on regular grids: 1151.9948833131 -0.0051166869
Total charge density on r-space grids: 0.0563180134
Total charge density g-space grids: 0.0563180134
1 Broy./Diag. 0.10E+00 4.7 0.02108422 -6037.4865322018 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9385652055 0.0614347945
Core density on regular grids: 1151.9948833131 -0.0051166869
Total charge density on r-space grids: 0.0563181076
Total charge density g-space grids: 0.0563181076
2 Broy./Diag. 0.10E+00 6.8 0.00019165 -6037.5225721619 -3.60E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9385646341 0.0614353659
Core density on regular grids: 1151.9948833131 -0.0051166869
Total charge density on r-space grids: 0.0563186791
Total charge density g-space grids: 0.0563186791
3 Broy./Diag. 0.10E+00 7.7 0.00109349 -6037.5064715631 1.61E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9385644290 0.0614355710
Core density on regular grids: 1151.9948833131 -0.0051166869
Total charge density on r-space grids: 0.0563188841
Total charge density g-space grids: 0.0563188841
4 Broy./Diag. 0.10E+00 8.1 0.00027249 -6037.4962751781 1.02E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9385642063 0.0614357937
Core density on regular grids: 1151.9948833131 -0.0051166869
Total charge density on r-space grids: 0.0563191069
Total charge density g-space grids: 0.0563191069
5 Broy./Diag. 0.10E+00 8.7 0.00031747 -6037.4897221927 6.55E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9385642114 0.0614357886
Core density on regular grids: 1151.9948833131 -0.0051166869
Total charge density on r-space grids: 0.0563191018
Total charge density g-space grids: 0.0563191018
6 Broy./Diag. 0.10E+00 9.5 0.00016808 -6037.4888492713 8.73E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9385642524 0.0614357476
Core density on regular grids: 1151.9948833131 -0.0051166869
Total charge density on r-space grids: 0.0563190607
Total charge density g-space grids: 0.0563190607
7 Broy./Diag. 0.10E+00 10.4 0.00046195 -6037.4923514652 -3.50E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9385642674 0.0614357326
Core density on regular grids: 1151.9948833131 -0.0051166869
Total charge density on r-space grids: 0.0563190457
Total charge density g-space grids: 0.0563190457
8 Broy./Diag. 0.10E+00 11.5 0.00003734 -6037.4933861922 -1.03E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9385643236 0.0614356764
Core density on regular grids: 1151.9948833131 -0.0051166869
Total charge density on r-space grids: 0.0563189895
Total charge density g-space grids: 0.0563189895
9 Broy./Diag. 0.10E+00 12.8 0.00013405 -6037.4930761380 3.10E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9385643233 0.0614356767
Core density on regular grids: 1151.9948833131 -0.0051166869
Total charge density on r-space grids: 0.0563189898
Total charge density g-space grids: 0.0563189898
10 Broy./Diag. 0.10E+00 14.1 0.00001633 -6037.4930784535 -2.32E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9385643195 0.0614356805
Core density on regular grids: 1151.9948833131 -0.0051166869
Total charge density on r-space grids: 0.0563189936
Total charge density g-space grids: 0.0563189936
11 Broy./Diag. 0.10E+00 14.2 0.00002985 -6037.4929418821 1.37E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9385643096 0.0614356904
Core density on regular grids: 1151.9948833131 -0.0051166869
Total charge density on r-space grids: 0.0563190035
Total charge density g-space grids: 0.0563190035
12 Broy./Diag. 0.10E+00 14.2 0.00001999 -6037.4929215084 2.04E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9385643036 0.0614356964
Core density on regular grids: 1151.9948833131 -0.0051166869
Total charge density on r-space grids: 0.0563190095
Total charge density g-space grids: 0.0563190095
13 Broy./Diag. 0.10E+00 14.2 0.00001285 -6037.4929191722 2.34E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9385643054 0.0614356946
Core density on regular grids: 1151.9948833131 -0.0051166869
Total charge density on r-space grids: 0.0563190078
Total charge density g-space grids: 0.0563190078
14 Broy./Diag. 0.10E+00 14.2 0.00000650 -6037.4929368952 -1.77E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9385643083 0.0614356917
Core density on regular grids: 1151.9948833131 -0.0051166869
Total charge density on r-space grids: 0.0563190048
Total charge density g-space grids: 0.0563190048
15 Broy./Diag. 0.10E+00 14.2 0.00000948 -6037.4929640501 -2.72E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9385643083 0.0614356917
Core density on regular grids: 1151.9948833131 -0.0051166869
Total charge density on r-space grids: 0.0563190048
Total charge density g-space grids: 0.0563190048
16 Broy./Diag. 0.10E+00 14.2 0.00000102 -6037.4929376862 2.64E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9385643082 0.0614356918
Core density on regular grids: 1151.9948833131 -0.0051166869
Total charge density on r-space grids: 0.0563190049
Total charge density g-space grids: 0.0563190049
17 Broy./Diag. 0.10E+00 14.2 0.00000391 -6037.4928851808 5.25E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9385643081 0.0614356919
Core density on regular grids: 1151.9948833131 -0.0051166869
Total charge density on r-space grids: 0.0563190050
Total charge density g-space grids: 0.0563190050
18 Broy./Diag. 0.10E+00 14.2 0.00000038 -6037.4928634264 2.18E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9385643075 0.0614356925
Core density on regular grids: 1151.9948833131 -0.0051166869
Total charge density on r-space grids: 0.0563190057
Total charge density g-space grids: 0.0563190057
19 Broy./Diag. 0.10E+00 14.1 0.00000185 -6037.4928705509 -7.12E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9385643075 0.0614356925
Core density on regular grids: 1151.9948833131 -0.0051166869
Total charge density on r-space grids: 0.0563190057
Total charge density g-space grids: 0.0563190057
20 Broy./Diag. 0.10E+00 14.2 0.00000032 -6037.4928720175 -1.47E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9385643075 0.0614356925
Core density on regular grids: 1151.9948833131 -0.0051166869
Total charge density on r-space grids: 0.0563190056
Total charge density g-space grids: 0.0563190056
21 Broy./Diag. 0.10E+00 14.1 0.00000040 -6037.4928747307 -2.71E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9385643077 0.0614356923
Core density on regular grids: 1151.9948833131 -0.0051166869
Total charge density on r-space grids: 0.0563190054
Total charge density g-space grids: 0.0563190054
22 Broy./Diag. 0.10E+00 14.1 0.00000027 -6037.4928749134 -1.83E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9385643078 0.0614356922
Core density on regular grids: 1151.9948833131 -0.0051166869
Total charge density on r-space grids: 0.0563190053
Total charge density g-space grids: 0.0563190053
23 Broy./Diag. 0.10E+00 14.1 0.00000018 -6037.4928748927 2.07E-08
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9385643078 0.0614356922
Core density on regular grids: 1151.9948833131 -0.0051166869
Total charge density on r-space grids: 0.0563190054
Total charge density g-space grids: 0.0563190054
24 Broy./Diag. 0.10E+00 14.2 0.00000007 -6037.4928748299 6.29E-08
*** SCF run converged in 24 steps ***
Electronic density on regular grids: -1151.9385643078 0.0614356922
Core density on regular grids: 1151.9948833131 -0.0051166869
Total charge density on r-space grids: 0.0563190054
Total charge density g-space grids: 0.0563190054
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3811.03401347251565
Hartree energy: 3418.62985999902958
Exchange-correlation energy: -901.50919678664093
Electronic entropic energy: -0.01680662909106
Fermi energy: 0.04125675158921
Total energy: -6037.49287482986801
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 9.011475 -0.011475
2 Na 1 8.984710 0.015290
3 Na 1 8.997616 0.002384
4 Na 1 8.981338 0.018662
5 Na 1 9.002997 -0.002997
6 Na 1 9.006500 -0.006500
7 Na 1 8.993428 0.006572
8 Na 1 8.973370 0.026630
9 Na 1 9.012264 -0.012264
10 Na 1 8.997161 0.002839
11 Na 1 8.992668 0.007332
12 Na 1 9.012015 -0.012015
13 Na 1 9.001090 -0.001090
14 Na 1 8.996411 0.003589
15 Na 1 8.988862 0.011138
16 Na 1 8.977829 0.022171
17 Na 1 9.009129 -0.009129
18 Na 1 8.985157 0.014843
19 Na 1 9.025027 -0.025027
20 Na 1 9.007601 -0.007601
21 Na 1 8.992539 0.007461
22 Na 1 9.012027 -0.012027
23 Na 1 8.972162 0.027838
24 Na 1 8.966150 0.033850
25 Na 1 9.005051 -0.005051
26 Na 1 8.984041 0.015959
27 Na 1 9.026217 -0.026217
28 Na 1 8.997009 0.002991
29 Na 1 9.007531 -0.007531
30 Na 1 8.984204 0.015796
31 Na 1 9.002423 -0.002423
32 Na 1 9.009484 -0.009484
33 Na 1 8.979602 0.020398
34 Na 1 9.023276 -0.023276
35 Na 1 9.012211 -0.012211
36 Na 1 9.012380 -0.012380
37 Na 1 9.020584 -0.020584
38 Na 1 9.003020 -0.003020
39 Na 1 8.986653 0.013347
40 Na 1 9.007166 -0.007166
41 Na 1 9.026549 -0.026549
42 Na 1 8.995086 0.004914
43 Na 1 9.020689 -0.020689
44 Na 1 8.993256 0.006744
45 Na 1 8.999628 0.000372
46 Na 1 8.992439 0.007561
47 Na 1 9.008518 -0.008518
48 Na 1 8.977529 0.022471
49 Na 1 9.003858 -0.003858
50 Na 1 9.018429 -0.018429
51 Na 1 8.999114 0.000886
52 Na 1 8.998457 0.001543
53 Na 1 8.980828 0.019172
54 Na 1 9.018354 -0.018354
55 Na 1 9.011709 -0.011709
56 Na 1 9.021087 -0.021087
57 Na 1 8.998513 0.001487
58 Na 1 8.989355 0.010645
59 Na 1 9.003216 -0.003216
60 Na 1 9.004645 -0.004645
61 Na 1 8.979781 0.020219
62 Na 1 9.024497 -0.024497
63 Na 1 8.984601 0.015399
64 Na 1 9.032782 -0.032782
65 Na 1 8.976431 0.023569
66 Na 1 8.990052 0.009948
67 Na 1 8.970659 0.029341
68 Na 1 8.971925 0.028075
69 Na 1 8.995428 0.004572
70 Na 1 9.003021 -0.003021
71 Na 1 8.960399 0.039601
72 Na 1 9.041827 -0.041827
73 Na 1 8.997825 0.002175
74 Na 1 8.991145 0.008855
75 Na 1 9.010894 -0.010894
76 Na 1 8.984583 0.015417
77 Na 1 9.008205 -0.008205
78 Na 1 8.992953 0.007047
79 Na 1 8.998889 0.001111
80 Na 1 9.021000 -0.021000
81 Na 1 8.996608 0.003392
82 Na 1 9.001563 -0.001563
83 Na 1 9.004949 -0.004949
84 Na 1 9.006225 -0.006225
85 Na 1 9.009304 -0.009304
86 Na 1 8.992399 0.007601
87 Na 1 9.001030 -0.001030
88 Na 1 9.020298 -0.020298
89 Na 1 8.984476 0.015524
90 Na 1 8.991922 0.008078
91 Na 1 8.997385 0.002615
92 Na 1 9.009473 -0.009473
93 Na 1 8.987137 0.012863
94 Na 1 8.991842 0.008158
95 Na 1 8.975132 0.024868
96 Na 1 9.023320 -0.023320
97 Na 1 8.972346 0.027654
98 Na 1 9.012020 -0.012020
99 Na 1 9.019195 -0.019195
100 Na 1 9.016345 -0.016345
101 Na 1 9.011513 -0.011513
102 Na 1 8.980083 0.019917
103 Na 1 8.986300 0.013700
104 Na 1 9.024883 -0.024883
105 Na 1 8.974043 0.025957
106 Na 1 9.000286 -0.000286
107 Na 1 9.004410 -0.004410
108 Na 1 8.982691 0.017309
109 Na 1 9.020074 -0.020074
110 Na 1 9.015778 -0.015778
111 Na 1 8.993639 0.006361
112 Na 1 9.020548 -0.020548
113 Na 1 8.985401 0.014599
114 Na 1 8.987366 0.012634
115 Na 1 8.992936 0.007064
116 Na 1 8.976906 0.023094
117 Na 1 9.029528 -0.029528
118 Na 1 8.990766 0.009234
119 Na 1 8.990533 0.009467
120 Na 1 9.009836 -0.009836
121 Na 1 8.999986 0.000014
122 Na 1 9.004884 -0.004884
123 Na 1 9.017297 -0.017297
124 Na 1 9.004185 -0.004185
125 Na 1 9.021211 -0.021211
126 Na 1 8.998456 0.001544
127 Na 1 8.990715 0.009285
128 Na 1 9.014240 -0.014240
# Total charge 1152.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.009 -0.009
2 Na 1 9.000 9.002 -0.002
3 Na 1 9.000 9.002 -0.002
4 Na 1 9.000 8.999 0.001
5 Na 1 9.000 9.009 -0.009
6 Na 1 9.000 9.005 -0.005
7 Na 1 9.000 9.012 -0.012
8 Na 1 9.000 9.002 -0.002
9 Na 1 9.000 9.007 -0.007
10 Na 1 9.000 9.003 -0.003
11 Na 1 9.000 8.997 0.003
12 Na 1 9.000 9.000 0.000
13 Na 1 9.000 9.003 -0.003
14 Na 1 9.000 9.009 -0.009
15 Na 1 9.000 9.002 -0.002
16 Na 1 9.000 9.002 -0.002
17 Na 1 9.000 9.012 -0.012
18 Na 1 9.000 9.000 -0.000
19 Na 1 9.000 9.005 -0.005
20 Na 1 9.000 9.004 -0.004
21 Na 1 9.000 9.001 -0.001
22 Na 1 9.000 9.009 -0.009
23 Na 1 9.000 9.013 -0.013
24 Na 1 9.000 8.999 0.001
25 Na 1 9.000 9.006 -0.006
26 Na 1 9.000 9.000 0.000
27 Na 1 9.000 9.007 -0.007
28 Na 1 9.000 9.009 -0.009
29 Na 1 9.000 9.005 -0.005
30 Na 1 9.000 9.006 -0.006
31 Na 1 9.000 9.008 -0.008
32 Na 1 9.000 9.004 -0.004
33 Na 1 9.000 9.005 -0.005
34 Na 1 9.000 9.010 -0.010
35 Na 1 9.000 9.009 -0.009
36 Na 1 9.000 9.003 -0.003
37 Na 1 9.000 9.007 -0.007
38 Na 1 9.000 9.003 -0.003
39 Na 1 9.000 8.998 0.002
40 Na 1 9.000 9.005 -0.005
41 Na 1 9.000 9.005 -0.005
42 Na 1 9.000 9.002 -0.002
43 Na 1 9.000 9.000 0.000
44 Na 1 9.000 9.001 -0.001
45 Na 1 9.000 9.006 -0.006
46 Na 1 9.000 9.003 -0.003
47 Na 1 9.000 9.001 -0.001
48 Na 1 9.000 8.998 0.002
49 Na 1 9.000 9.007 -0.007
50 Na 1 9.000 9.004 -0.004
51 Na 1 9.000 9.000 -0.000
52 Na 1 9.000 9.005 -0.005
53 Na 1 9.000 9.003 -0.003
54 Na 1 9.000 9.007 -0.007
55 Na 1 9.000 9.004 -0.004
56 Na 1 9.000 9.000 0.000
57 Na 1 9.000 8.991 0.009
58 Na 1 9.000 9.007 -0.007
59 Na 1 9.000 9.002 -0.002
60 Na 1 9.000 9.001 -0.001
61 Na 1 9.000 9.003 -0.003
62 Na 1 9.000 8.997 0.003
63 Na 1 9.000 9.000 0.000
64 Na 1 9.000 9.007 -0.007
65 Na 1 9.000 9.010 -0.010
66 Na 1 9.000 9.002 -0.002
67 Na 1 9.000 9.006 -0.006
68 Na 1 9.000 9.006 -0.006
69 Na 1 9.000 9.011 -0.011
70 Na 1 9.000 9.005 -0.005
71 Na 1 9.000 8.999 0.001
72 Na 1 9.000 9.002 -0.002
73 Na 1 9.000 8.997 0.003
74 Na 1 9.000 9.005 -0.005
75 Na 1 9.000 9.001 -0.001
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.007 -0.007
78 Na 1 9.000 9.003 -0.003
79 Na 1 9.000 9.003 -0.003
80 Na 1 9.000 9.001 -0.001
81 Na 1 9.000 9.011 -0.011
82 Na 1 9.000 9.005 -0.005
83 Na 1 9.000 9.011 -0.011
84 Na 1 9.000 9.000 -0.000
85 Na 1 9.000 9.006 -0.006
86 Na 1 9.000 9.006 -0.006
87 Na 1 9.000 9.004 -0.004
88 Na 1 9.000 9.007 -0.007
89 Na 1 9.000 9.008 -0.008
90 Na 1 9.000 9.002 -0.002
91 Na 1 9.000 9.002 -0.002
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.003 -0.003
94 Na 1 9.000 9.004 -0.004
95 Na 1 9.000 9.003 -0.003
96 Na 1 9.000 9.009 -0.009
97 Na 1 9.000 8.995 0.005
98 Na 1 9.000 9.004 -0.004
99 Na 1 9.000 9.006 -0.006
100 Na 1 9.000 9.003 -0.003
101 Na 1 9.000 9.008 -0.008
102 Na 1 9.000 8.999 0.001
103 Na 1 9.000 9.004 -0.004
104 Na 1 9.000 9.007 -0.007
105 Na 1 9.000 8.999 0.001
106 Na 1 9.000 9.011 -0.011
107 Na 1 9.000 9.002 -0.002
108 Na 1 9.000 8.998 0.002
109 Na 1 9.000 9.009 -0.009
110 Na 1 9.000 9.005 -0.005
111 Na 1 9.000 8.998 0.002
112 Na 1 9.000 9.000 -0.000
113 Na 1 9.000 9.007 -0.007
114 Na 1 9.000 9.006 -0.006
115 Na 1 9.000 8.997 0.003
116 Na 1 9.000 9.004 -0.004
117 Na 1 9.000 8.998 0.002
118 Na 1 9.000 9.003 -0.003
119 Na 1 9.000 9.000 -0.000
120 Na 1 9.000 9.003 -0.003
121 Na 1 9.000 8.999 0.001
122 Na 1 9.000 9.002 -0.002
123 Na 1 9.000 9.000 -0.000
124 Na 1 9.000 9.002 -0.002
125 Na 1 9.000 9.004 -0.004
126 Na 1 9.000 9.003 -0.003
127 Na 1 9.000 8.996 0.004
128 Na 1 9.000 9.007 -0.007
Total Charge -0.471
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9385643077 0.0614356923
Core density on regular grids: 1151.9948833131 -0.0051166869
Total charge density on r-space grids: 0.0563190054
Total charge density g-space grids: 0.0563190054
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.492875266068040
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na -0.00339671 -0.00168534 -0.00301938
2 1 Na -0.00127793 -0.00110281 0.00119425
3 1 Na -0.00153467 0.00237059 -0.00035326
4 1 Na -0.00710558 0.00084554 -0.00679267
5 1 Na -0.00056785 -0.00583089 0.00276555
6 1 Na -0.00234935 0.00310617 0.00108005
7 1 Na -0.00487548 0.00317445 0.00129545
8 1 Na 0.00222679 0.00416916 -0.00553136
9 1 Na 0.00528841 -0.00092018 -0.00215288
10 1 Na 0.00721485 -0.00773113 0.00366946
11 1 Na -0.00139413 0.00342484 0.00306760
12 1 Na 0.00581965 0.00629695 0.00277061
13 1 Na -0.00393544 0.00085233 0.00494517
14 1 Na 0.00434392 0.00448910 -0.00031955
15 1 Na 0.00546812 -0.00158283 -0.00422504
16 1 Na -0.00469178 -0.00254875 -0.00689106
17 1 Na 0.00382691 -0.00018382 -0.00370855
18 1 Na -0.00116334 0.00045080 0.00181556
19 1 Na -0.00185735 -0.00434729 0.00571785
20 1 Na 0.00364238 0.00124841 -0.00101164
21 1 Na -0.00206212 -0.00270057 0.00410505
22 1 Na -0.00637282 0.00695312 -0.00257359
23 1 Na -0.00225619 -0.00365843 0.00040834
24 1 Na 0.00232784 0.00376532 0.00450296
25 1 Na 0.00240174 0.00137527 0.00250373
26 1 Na -0.00258353 -0.00292456 0.00097052
27 1 Na -0.00078474 0.00135752 -0.00062202
28 1 Na 0.00268540 -0.00513336 -0.00384839
29 1 Na 0.00705080 -0.00212753 -0.00408058
30 1 Na -0.00314865 -0.00467735 -0.00335090
31 1 Na 0.00489038 0.00113706 -0.00005830
32 1 Na 0.00600238 -0.00385381 -0.00172344
33 1 Na -0.00729742 -0.00579624 0.00318350
34 1 Na 0.00303119 -0.00031038 0.00485888
35 1 Na -0.00208946 -0.00451853 0.00306277
36 1 Na -0.00387059 0.00228353 0.00566665
37 1 Na -0.00217157 0.00017361 -0.00099681
38 1 Na 0.00035140 -0.00200381 -0.00069322
39 1 Na -0.00444737 -0.00287213 -0.00408529
40 1 Na 0.00163351 -0.00322835 -0.00543185
41 1 Na -0.00537593 -0.00540309 0.00385483
42 1 Na -0.00051575 0.00206859 0.00129574
43 1 Na 0.00170357 0.00009521 -0.00129934
44 1 Na 0.00326395 0.00204916 -0.00302606
45 1 Na 0.00651417 -0.00552038 -0.00310038
46 1 Na -0.00434604 0.00044496 0.00018171
47 1 Na -0.00347123 0.00381679 0.00533127
48 1 Na -0.00144935 -0.00339159 -0.00432310
49 1 Na 0.00450647 0.00566307 -0.00216507
50 1 Na -0.00421526 -0.00025445 0.00411183
51 1 Na -0.00278145 -0.00327869 -0.00375972
52 1 Na -0.00492037 0.00113802 -0.00671833
53 1 Na -0.00143740 0.00221058 -0.00141030
54 1 Na -0.00486656 0.00663496 -0.00611723
55 1 Na 0.00313404 0.00491063 -0.00465723
56 1 Na -0.00310046 -0.00044069 0.00233461
57 1 Na 0.00216448 -0.00150634 0.00178743
58 1 Na -0.00042345 -0.00217090 0.00007055
59 1 Na 0.00345059 -0.00272270 0.00028397
60 1 Na 0.00329920 -0.00153260 -0.00158434
61 1 Na 0.00060721 -0.00566858 -0.00397977
62 1 Na -0.00054788 0.00142405 -0.00400182
63 1 Na -0.00537300 -0.00550772 -0.00366859
64 1 Na -0.00221786 0.00533986 0.00366526
65 1 Na 0.00097997 0.00018239 -0.00072800
66 1 Na -0.00413566 -0.00274730 0.00170938
67 1 Na 0.00461354 0.00333821 0.00287298
68 1 Na -0.00668309 -0.00549720 0.00386331
69 1 Na -0.00117746 0.00332217 -0.00556718
70 1 Na -0.00093969 -0.00652042 0.00264285
71 1 Na -0.00518412 -0.00098593 -0.00162636
72 1 Na -0.00267248 -0.00031247 0.00006885
73 1 Na -0.00237880 -0.00289735 -0.00367596
74 1 Na 0.00318348 -0.00081634 -0.00216203
75 1 Na -0.00185653 0.00109392 0.00026017
76 1 Na -0.00413596 -0.00032256 -0.00206176
77 1 Na -0.00031222 0.00145904 -0.00099046
78 1 Na 0.00174654 -0.00428051 0.00175155
79 1 Na 0.00242675 -0.00326571 -0.00374460
80 1 Na -0.00512530 0.00459508 -0.00002033
81 1 Na 0.00037347 0.00113716 -0.00352395
82 1 Na 0.00272182 0.00159600 0.00144399
83 1 Na 0.00261231 -0.00291879 -0.00438616
84 1 Na 0.00152911 -0.00557140 0.00228154
85 1 Na 0.00157780 -0.00236587 0.00190261
86 1 Na -0.00154819 -0.00089866 -0.00052571
87 1 Na -0.00296647 0.00490099 -0.00311359
88 1 Na 0.00306068 -0.00424776 -0.00347546
89 1 Na 0.00267431 -0.00388678 0.00276205
90 1 Na -0.00412004 -0.00189409 -0.00299363
91 1 Na 0.00385802 -0.00390209 0.00315386
92 1 Na 0.00028593 0.00496893 -0.00427664
93 1 Na -0.00236977 -0.00437098 0.00386511
94 1 Na -0.00325973 -0.00320712 0.00112945
95 1 Na 0.00224062 0.00410286 0.00124126
96 1 Na 0.00241686 0.00454294 0.00359622
97 1 Na 0.00243504 -0.00195357 0.00316355
98 1 Na 0.00189027 -0.00481843 -0.00122645
99 1 Na -0.00251389 -0.00298674 -0.00354043
100 1 Na -0.00315132 -0.00194731 0.00507537
101 1 Na 0.00467108 -0.00324348 -0.00051488
102 1 Na -0.00273477 -0.00402839 -0.00245763
103 1 Na 0.00383109 0.00383747 -0.00309729
104 1 Na 0.00223460 -0.00085096 -0.00343095
105 1 Na -0.00335249 -0.00080195 -0.00403205
106 1 Na -0.00253442 -0.00021661 -0.00084770
107 1 Na -0.00062881 0.00492529 0.00071427
108 1 Na 0.00576846 -0.00264286 0.00448296
109 1 Na -0.00093250 -0.00427408 0.00369573
110 1 Na 0.00387899 -0.00065811 -0.00416680
111 1 Na -0.00261910 -0.00143595 -0.00155277
112 1 Na 0.00019305 0.00176239 -0.00599790
113 1 Na 0.00356532 0.00221345 0.00535485
114 1 Na 0.00195386 0.00399422 -0.00017036
115 1 Na -0.00084627 -0.00416558 -0.00296792
116 1 Na 0.00291853 -0.00198056 0.00133202
117 1 Na -0.00361160 0.00024107 -0.00355301
118 1 Na 0.00572913 0.00244428 0.00505180
119 1 Na -0.00305468 -0.00369903 -0.00290228
120 1 Na -0.00000916 -0.00286632 -0.00676485
121 1 Na 0.00156645 -0.00052973 -0.00264127
122 1 Na -0.00246449 -0.00030027 0.00074213
123 1 Na -0.00532981 -0.00090109 0.00601823
124 1 Na 0.00059456 -0.00091171 0.00296599
125 1 Na -0.00324521 0.00375289 0.00339525
126 1 Na -0.00573235 -0.00094529 -0.00531759
127 1 Na -0.00040331 -0.00076052 0.00378220
128 1 Na -0.00078448 0.00437354 -0.00540737
SUM OF ATOMIC FORCES -0.03470925 -0.06890975 -0.05392167 0.09413199
Centre of mass motion (COM): x = 0.0000076961
y = 0.0000059498
z = 0.0000030594
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 68
TIME [fs] = 34.000000
CONSERVED QUANTITY [hartree] = -0.603728239675E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 303.31 280.17
ENERGY DRIFT PER ATOM [K] = 0.195516602955E+03 0.384935742423E+02
POTENTIAL ENERGY[hartree] = -0.603749287527E+04 -0.603755997364E+04
KINETIC ENERGY [hartree] = 0.197947979531E+00 0.203777262187E+00
TEMPERATURE [K] = 328.120 337.783
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4342
Total number of matrix elements: 351702
Average number of particle pairs: 68
Maximum number of particle pairs: 88
Average number of matrix element: 5496
Maximum number of matrix elements: 7128
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4150
Percentage non-zero blocks: 50.27
Average number of blocks per CPU: 65
Maximum number of blocks per CPU: 80
Average number of matrix elements per CPU: 5263
Maximum number of matrix elements per CPU: 6490
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9384451375 0.0615548625
Core density on regular grids: 1151.9948895790 -0.0051104210
Total charge density on r-space grids: 0.0564444415
Total charge density g-space grids: 0.0564444415
1 Broy./Diag. 0.10E+00 4.7 0.02411743 -6037.4842382222 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9384448596 0.0615551404
Core density on regular grids: 1151.9948895790 -0.0051104210
Total charge density on r-space grids: 0.0564447194
Total charge density g-space grids: 0.0564447194
2 Broy./Diag. 0.10E+00 6.8 0.00014519 -6037.4935961429 -9.36E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9384429494 0.0615570506
Core density on regular grids: 1151.9948895790 -0.0051104210
Total charge density on r-space grids: 0.0564466296
Total charge density g-space grids: 0.0564466296
3 Broy./Diag. 0.10E+00 7.7 0.00096270 -6037.4894619610 4.13E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9384425331 0.0615574669
Core density on regular grids: 1151.9948895790 -0.0051104210
Total charge density on r-space grids: 0.0564470458
Total charge density g-space grids: 0.0564470458
4 Broy./Diag. 0.10E+00 8.1 0.00027234 -6037.4875694900 1.89E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9384420577 0.0615579423
Core density on regular grids: 1151.9948895790 -0.0051104210
Total charge density on r-space grids: 0.0564475213
Total charge density g-space grids: 0.0564475213
5 Broy./Diag. 0.10E+00 8.7 0.00037888 -6037.4869591019 6.10E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9384421553 0.0615578447
Core density on regular grids: 1151.9948895790 -0.0051104210
Total charge density on r-space grids: 0.0564474237
Total charge density g-space grids: 0.0564474237
6 Broy./Diag. 0.10E+00 9.5 0.00013942 -6037.4876424761 -6.83E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9384424141 0.0615575859
Core density on regular grids: 1151.9948895790 -0.0051104210
Total charge density on r-space grids: 0.0564471649
Total charge density g-space grids: 0.0564471649
7 Broy./Diag. 0.10E+00 10.4 0.00029044 -6037.4894603152 -1.82E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9384424195 0.0615575805
Core density on regular grids: 1151.9948895790 -0.0051104210
Total charge density on r-space grids: 0.0564471594
Total charge density g-space grids: 0.0564471594
8 Broy./Diag. 0.10E+00 11.5 0.00002903 -6037.4905501699 -1.09E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9384424230 0.0615575770
Core density on regular grids: 1151.9948895790 -0.0051104210
Total charge density on r-space grids: 0.0564471559
Total charge density g-space grids: 0.0564471559
9 Broy./Diag. 0.10E+00 12.8 0.00010339 -6037.4904945689 5.56E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9384424151 0.0615575849
Core density on regular grids: 1151.9948895790 -0.0051104210
Total charge density on r-space grids: 0.0564471639
Total charge density g-space grids: 0.0564471639
10 Broy./Diag. 0.10E+00 14.1 0.00001770 -6037.4905933407 -9.88E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9384424028 0.0615575972
Core density on regular grids: 1151.9948895790 -0.0051104210
Total charge density on r-space grids: 0.0564471762
Total charge density g-space grids: 0.0564471762
11 Broy./Diag. 0.10E+00 14.2 0.00002511 -6037.4905466123 4.67E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9384423956 0.0615576044
Core density on regular grids: 1151.9948895790 -0.0051104210
Total charge density on r-space grids: 0.0564471834
Total charge density g-space grids: 0.0564471834
12 Broy./Diag. 0.10E+00 14.2 0.00001892 -6037.4905300128 1.66E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9384423924 0.0615576076
Core density on regular grids: 1151.9948895790 -0.0051104210
Total charge density on r-space grids: 0.0564471866
Total charge density g-space grids: 0.0564471866
13 Broy./Diag. 0.10E+00 14.2 0.00001146 -6037.4904851489 4.49E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9384423966 0.0615576034
Core density on regular grids: 1151.9948895790 -0.0051104210
Total charge density on r-space grids: 0.0564471824
Total charge density g-space grids: 0.0564471824
14 Broy./Diag. 0.10E+00 14.2 0.00000572 -6037.4904617193 2.34E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9384424018 0.0615575982
Core density on regular grids: 1151.9948895790 -0.0051104210
Total charge density on r-space grids: 0.0564471772
Total charge density g-space grids: 0.0564471772
15 Broy./Diag. 0.10E+00 14.2 0.00000736 -6037.4904453778 1.63E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9384424010 0.0615575990
Core density on regular grids: 1151.9948895790 -0.0051104210
Total charge density on r-space grids: 0.0564471779
Total charge density g-space grids: 0.0564471779
16 Broy./Diag. 0.10E+00 14.2 0.00000131 -6037.4904104541 3.49E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9384423988 0.0615576012
Core density on regular grids: 1151.9948895790 -0.0051104210
Total charge density on r-space grids: 0.0564471801
Total charge density g-space grids: 0.0564471801
17 Broy./Diag. 0.10E+00 14.2 0.00000314 -6037.4903890655 2.14E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9384423983 0.0615576017
Core density on regular grids: 1151.9948895790 -0.0051104210
Total charge density on r-space grids: 0.0564471807
Total charge density g-space grids: 0.0564471807
18 Broy./Diag. 0.10E+00 14.2 0.00000107 -6037.4903732955 1.58E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9384423978 0.0615576022
Core density on regular grids: 1151.9948895790 -0.0051104210
Total charge density on r-space grids: 0.0564471812
Total charge density g-space grids: 0.0564471812
19 Broy./Diag. 0.10E+00 14.1 0.00000107 -6037.4903690669 4.23E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9384423980 0.0615576020
Core density on regular grids: 1151.9948895790 -0.0051104210
Total charge density on r-space grids: 0.0564471810
Total charge density g-space grids: 0.0564471810
20 Broy./Diag. 0.10E+00 14.1 0.00000083 -6037.4903694364 -3.70E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9384423982 0.0615576018
Core density on regular grids: 1151.9948895790 -0.0051104210
Total charge density on r-space grids: 0.0564471808
Total charge density g-space grids: 0.0564471808
21 Broy./Diag. 0.10E+00 14.2 0.00000052 -6037.4903709279 -1.49E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9384423983 0.0615576017
Core density on regular grids: 1151.9948895790 -0.0051104210
Total charge density on r-space grids: 0.0564471807
Total charge density g-space grids: 0.0564471807
22 Broy./Diag. 0.10E+00 14.2 0.00000020 -6037.4903710401 -1.12E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9384423984 0.0615576016
Core density on regular grids: 1151.9948895790 -0.0051104210
Total charge density on r-space grids: 0.0564471806
Total charge density g-space grids: 0.0564471806
23 Broy./Diag. 0.10E+00 14.2 0.00000035 -6037.4903713807 -3.41E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9384423984 0.0615576016
Core density on regular grids: 1151.9948895790 -0.0051104210
Total charge density on r-space grids: 0.0564471806
Total charge density g-space grids: 0.0564471806
24 Broy./Diag. 0.10E+00 14.2 0.00000004 -6037.4903719384 -5.58E-07
*** SCF run converged in 24 steps ***
Electronic density on regular grids: -1151.9384423984 0.0615576016
Core density on regular grids: 1151.9948895790 -0.0051104210
Total charge density on r-space grids: 0.0564471806
Total charge density g-space grids: 0.0564471806
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3811.04302972024061
Hartree energy: 3418.62522128371575
Exchange-correlation energy: -901.51114866944397
Electronic entropic energy: -0.01672938713320
Fermi energy: 0.04122374487444
Total energy: -6037.49037193839558
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 9.012539 -0.012539
2 Na 1 8.987440 0.012560
3 Na 1 8.998229 0.001771
4 Na 1 8.981068 0.018932
5 Na 1 9.004061 -0.004061
6 Na 1 8.994326 0.005674
7 Na 1 9.000942 -0.000942
8 Na 1 8.969588 0.030412
9 Na 1 9.003939 -0.003939
10 Na 1 9.002049 -0.002049
11 Na 1 8.995003 0.004997
12 Na 1 9.011892 -0.011892
13 Na 1 9.001104 -0.001104
14 Na 1 8.995920 0.004080
15 Na 1 8.992324 0.007676
16 Na 1 8.981368 0.018632
17 Na 1 9.007120 -0.007120
18 Na 1 8.985788 0.014212
19 Na 1 9.025173 -0.025173
20 Na 1 9.007927 -0.007927
21 Na 1 8.992309 0.007691
22 Na 1 9.011607 -0.011607
23 Na 1 8.972964 0.027036
24 Na 1 8.969464 0.030536
25 Na 1 9.006299 -0.006299
26 Na 1 8.983756 0.016244
27 Na 1 9.026653 -0.026653
28 Na 1 8.996912 0.003088
29 Na 1 9.003536 -0.003536
30 Na 1 8.984194 0.015806
31 Na 1 9.004467 -0.004467
32 Na 1 9.000751 -0.000751
33 Na 1 8.988038 0.011962
34 Na 1 9.009050 -0.009050
35 Na 1 9.012834 -0.012834
36 Na 1 9.012449 -0.012449
37 Na 1 9.021118 -0.021118
38 Na 1 9.004714 -0.004714
39 Na 1 8.992331 0.007669
40 Na 1 9.001998 -0.001998
41 Na 1 9.024401 -0.024401
42 Na 1 8.999705 0.000295
43 Na 1 9.021012 -0.021012
44 Na 1 8.993434 0.006566
45 Na 1 9.002154 -0.002154
46 Na 1 8.992008 0.007992
47 Na 1 9.009181 -0.009181
48 Na 1 8.980948 0.019052
49 Na 1 8.995805 0.004195
50 Na 1 9.016276 -0.016276
51 Na 1 9.001064 -0.001064
52 Na 1 8.998609 0.001391
53 Na 1 8.980743 0.019257
54 Na 1 9.018575 -0.018575
55 Na 1 9.014869 -0.014869
56 Na 1 9.011374 -0.011374
57 Na 1 9.001010 -0.001010
58 Na 1 8.986309 0.013691
59 Na 1 9.003644 -0.003644
60 Na 1 9.004633 -0.004633
61 Na 1 8.980150 0.019850
62 Na 1 9.025148 -0.025148
63 Na 1 8.987117 0.012883
64 Na 1 9.028420 -0.028420
65 Na 1 8.982129 0.017871
66 Na 1 8.991398 0.008602
67 Na 1 8.971465 0.028535
68 Na 1 8.972823 0.027177
69 Na 1 8.994981 0.005019
70 Na 1 9.003152 -0.003152
71 Na 1 8.961948 0.038052
72 Na 1 9.041759 -0.041759
73 Na 1 8.999292 0.000708
74 Na 1 8.996227 0.003773
75 Na 1 9.013003 -0.013003
76 Na 1 8.984416 0.015584
77 Na 1 9.008010 -0.008010
78 Na 1 8.994470 0.005530
79 Na 1 8.999473 0.000527
80 Na 1 9.010373 -0.010373
81 Na 1 9.004420 -0.004420
82 Na 1 8.990887 0.009113
83 Na 1 9.000888 -0.000888
84 Na 1 9.006756 -0.006756
85 Na 1 9.009376 -0.009376
86 Na 1 8.993102 0.006898
87 Na 1 9.002853 -0.002853
88 Na 1 9.015851 -0.015851
89 Na 1 8.988907 0.011093
90 Na 1 8.994111 0.005889
91 Na 1 8.998040 0.001960
92 Na 1 9.009071 -0.009071
93 Na 1 8.987099 0.012901
94 Na 1 8.991014 0.008986
95 Na 1 8.973611 0.026389
96 Na 1 9.025611 -0.025611
97 Na 1 8.972546 0.027454
98 Na 1 9.010374 -0.010374
99 Na 1 9.018638 -0.018638
100 Na 1 9.016639 -0.016639
101 Na 1 9.011349 -0.011349
102 Na 1 8.981266 0.018734
103 Na 1 8.985793 0.014207
104 Na 1 9.026543 -0.026543
105 Na 1 8.974446 0.025554
106 Na 1 9.000943 -0.000943
107 Na 1 9.004768 -0.004768
108 Na 1 8.982377 0.017623
109 Na 1 9.020600 -0.020600
110 Na 1 9.014702 -0.014702
111 Na 1 8.993683 0.006317
112 Na 1 9.020355 -0.020355
113 Na 1 8.991748 0.008252
114 Na 1 8.988113 0.011887
115 Na 1 8.992268 0.007732
116 Na 1 8.976794 0.023206
117 Na 1 9.029286 -0.029286
118 Na 1 8.992430 0.007570
119 Na 1 8.994952 0.005048
120 Na 1 8.997292 0.002708
121 Na 1 9.001601 -0.001601
122 Na 1 9.004654 -0.004654
123 Na 1 9.017623 -0.017623
124 Na 1 9.005308 -0.005308
125 Na 1 9.020884 -0.020884
126 Na 1 8.998668 0.001332
127 Na 1 8.991055 0.008945
128 Na 1 9.015954 -0.015954
# Total charge 1152.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.009 -0.009
2 Na 1 9.000 9.001 -0.001
3 Na 1 9.000 9.002 -0.002
4 Na 1 9.000 8.999 0.001
5 Na 1 9.000 9.009 -0.009
6 Na 1 9.000 9.005 -0.005
7 Na 1 9.000 9.012 -0.012
8 Na 1 9.000 9.002 -0.002
9 Na 1 9.000 9.007 -0.007
10 Na 1 9.000 9.003 -0.003
11 Na 1 9.000 8.997 0.003
12 Na 1 9.000 9.000 0.000
13 Na 1 9.000 9.003 -0.003
14 Na 1 9.000 9.009 -0.009
15 Na 1 9.000 9.002 -0.002
16 Na 1 9.000 9.002 -0.002
17 Na 1 9.000 9.012 -0.012
18 Na 1 9.000 9.000 -0.000
19 Na 1 9.000 9.005 -0.005
20 Na 1 9.000 9.004 -0.004
21 Na 1 9.000 9.001 -0.001
22 Na 1 9.000 9.009 -0.009
23 Na 1 9.000 9.013 -0.013
24 Na 1 9.000 8.999 0.001
25 Na 1 9.000 9.006 -0.006
26 Na 1 9.000 9.000 -0.000
27 Na 1 9.000 9.007 -0.007
28 Na 1 9.000 9.009 -0.009
29 Na 1 9.000 9.005 -0.005
30 Na 1 9.000 9.006 -0.006
31 Na 1 9.000 9.008 -0.008
32 Na 1 9.000 9.003 -0.003
33 Na 1 9.000 9.006 -0.006
34 Na 1 9.000 9.009 -0.009
35 Na 1 9.000 9.009 -0.009
36 Na 1 9.000 9.004 -0.004
37 Na 1 9.000 9.007 -0.007
38 Na 1 9.000 9.003 -0.003
39 Na 1 9.000 8.999 0.001
40 Na 1 9.000 9.005 -0.005
41 Na 1 9.000 9.005 -0.005
42 Na 1 9.000 9.001 -0.001
43 Na 1 9.000 9.000 0.000
44 Na 1 9.000 9.002 -0.002
45 Na 1 9.000 9.006 -0.006
46 Na 1 9.000 9.003 -0.003
47 Na 1 9.000 9.001 -0.001
48 Na 1 9.000 8.998 0.002
49 Na 1 9.000 9.007 -0.007
50 Na 1 9.000 9.004 -0.004
51 Na 1 9.000 9.000 -0.000
52 Na 1 9.000 9.005 -0.005
53 Na 1 9.000 9.003 -0.003
54 Na 1 9.000 9.008 -0.008
55 Na 1 9.000 9.004 -0.004
56 Na 1 9.000 9.000 0.000
57 Na 1 9.000 8.991 0.009
58 Na 1 9.000 9.007 -0.007
59 Na 1 9.000 9.002 -0.002
60 Na 1 9.000 9.001 -0.001
61 Na 1 9.000 9.003 -0.003
62 Na 1 9.000 8.997 0.003
63 Na 1 9.000 9.000 0.000
64 Na 1 9.000 9.007 -0.007
65 Na 1 9.000 9.010 -0.010
66 Na 1 9.000 9.002 -0.002
67 Na 1 9.000 9.006 -0.006
68 Na 1 9.000 9.006 -0.006
69 Na 1 9.000 9.011 -0.011
70 Na 1 9.000 9.005 -0.005
71 Na 1 9.000 8.999 0.001
72 Na 1 9.000 9.002 -0.002
73 Na 1 9.000 8.997 0.003
74 Na 1 9.000 9.005 -0.005
75 Na 1 9.000 9.001 -0.001
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.007 -0.007
78 Na 1 9.000 9.003 -0.003
79 Na 1 9.000 9.003 -0.003
80 Na 1 9.000 9.000 -0.000
81 Na 1 9.000 9.012 -0.012
82 Na 1 9.000 9.004 -0.004
83 Na 1 9.000 9.011 -0.011
84 Na 1 9.000 9.001 -0.001
85 Na 1 9.000 9.006 -0.006
86 Na 1 9.000 9.006 -0.006
87 Na 1 9.000 9.004 -0.004
88 Na 1 9.000 9.008 -0.008
89 Na 1 9.000 9.008 -0.008
90 Na 1 9.000 9.002 -0.002
91 Na 1 9.000 9.002 -0.002
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.003 -0.003
94 Na 1 9.000 9.004 -0.004
95 Na 1 9.000 9.003 -0.003
96 Na 1 9.000 9.009 -0.009
97 Na 1 9.000 8.995 0.005
98 Na 1 9.000 9.004 -0.004
99 Na 1 9.000 9.006 -0.006
100 Na 1 9.000 9.003 -0.003
101 Na 1 9.000 9.008 -0.008
102 Na 1 9.000 8.998 0.002
103 Na 1 9.000 9.004 -0.004
104 Na 1 9.000 9.007 -0.007
105 Na 1 9.000 8.999 0.001
106 Na 1 9.000 9.011 -0.011
107 Na 1 9.000 9.002 -0.002
108 Na 1 9.000 8.998 0.002
109 Na 1 9.000 9.010 -0.010
110 Na 1 9.000 9.005 -0.005
111 Na 1 9.000 8.997 0.003
112 Na 1 9.000 9.000 -0.000
113 Na 1 9.000 9.007 -0.007
114 Na 1 9.000 9.006 -0.006
115 Na 1 9.000 8.996 0.004
116 Na 1 9.000 9.005 -0.005
117 Na 1 9.000 8.998 0.002
118 Na 1 9.000 9.003 -0.003
119 Na 1 9.000 9.001 -0.001
120 Na 1 9.000 9.002 -0.002
121 Na 1 9.000 8.999 0.001
122 Na 1 9.000 9.002 -0.002
123 Na 1 9.000 9.000 -0.000
124 Na 1 9.000 9.002 -0.002
125 Na 1 9.000 9.004 -0.004
126 Na 1 9.000 9.003 -0.003
127 Na 1 9.000 8.995 0.005
128 Na 1 9.000 9.007 -0.007
Total Charge -0.471
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9384423983 0.0615576017
Core density on regular grids: 1151.9948895790 -0.0051104210
Total charge density on r-space grids: 0.0564471807
Total charge density g-space grids: 0.0564471807
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.490372369931720
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na -0.00396780 -0.00120249 -0.00297435
2 1 Na -0.00153574 -0.00086925 0.00152930
3 1 Na -0.00133410 0.00269333 -0.00004701
4 1 Na -0.00786950 0.00145905 -0.00715313
5 1 Na -0.00128098 -0.00545552 0.00250022
6 1 Na -0.00259516 0.00374568 0.00010551
7 1 Na -0.00522418 -0.00676936 0.00077966
8 1 Na 0.00292561 0.00504401 -0.00473584
9 1 Na 0.00527839 -0.00188081 -0.00191304
10 1 Na 0.00723939 0.00346396 0.00415625
11 1 Na -0.00118618 0.00280541 0.00321583
12 1 Na 0.00543118 0.00624104 0.00229983
13 1 Na -0.00413093 0.00055400 0.00541497
14 1 Na 0.00466234 0.00462857 -0.00072580
15 1 Na 0.00555031 -0.00237585 0.00591754
16 1 Na -0.00583516 -0.00301685 -0.00744208
17 1 Na 0.00400609 0.00040622 -0.00428795
18 1 Na -0.00090308 0.00018616 0.00161591
19 1 Na -0.00211850 -0.00449692 0.00589950
20 1 Na 0.00398777 0.00085341 -0.00128704
21 1 Na -0.00229470 -0.00284785 0.00331329
22 1 Na -0.00568003 0.00666242 -0.00229923
23 1 Na -0.00288829 -0.00381446 0.00068454
24 1 Na 0.00328658 0.00393873 0.00453226
25 1 Na 0.00279325 0.00101054 0.00264293
26 1 Na -0.00310074 -0.00330752 0.00053427
27 1 Na -0.00101876 0.00188788 -0.00086136
28 1 Na 0.00249239 0.00545012 -0.00398767
29 1 Na -0.00284067 -0.00287068 -0.00491251
30 1 Na -0.00232009 -0.00465441 -0.00300866
31 1 Na 0.00487731 0.00057079 -0.00036715
32 1 Na 0.00632157 -0.00467882 -0.00178457
33 1 Na 0.00336828 -0.00627032 0.00261041
34 1 Na 0.00288297 0.00050735 0.00560947
35 1 Na -0.00286267 -0.00492622 0.00334352
36 1 Na -0.00334493 0.00266964 0.00546268
37 1 Na -0.00149043 -0.00021909 -0.00075340
38 1 Na 0.00058380 -0.00265933 -0.00094709
39 1 Na -0.00449440 -0.00268619 -0.00422376
40 1 Na 0.00222159 -0.00345562 -0.00550384
41 1 Na -0.00551455 -0.00558842 0.00443226
42 1 Na -0.00032458 0.00218339 0.00151518
43 1 Na 0.00202859 0.00031195 -0.00113904
44 1 Na 0.00313505 0.00231878 -0.00318443
45 1 Na -0.00397677 -0.00449919 -0.00311681
46 1 Na -0.00422119 0.00070831 0.00061765
47 1 Na -0.00371078 0.00371629 0.00605668
48 1 Na -0.00157850 -0.00399369 -0.00451647
49 1 Na 0.00570627 0.00656757 -0.00186176
50 1 Na -0.00446010 0.00004952 0.00393500
51 1 Na -0.00309231 -0.00339919 -0.00388680
52 1 Na -0.00537109 0.00146833 -0.00720195
53 1 Na -0.00168004 0.00150232 -0.00177302
54 1 Na -0.00502402 0.00645902 -0.00611672
55 1 Na 0.00383362 0.00509312 -0.00396066
56 1 Na -0.00329659 -0.00001603 0.00197385
57 1 Na 0.00165922 -0.00157246 0.00199510
58 1 Na -0.00109072 -0.00193625 -0.00046638
59 1 Na 0.00327755 -0.00283100 -0.00029834
60 1 Na 0.00315662 -0.00135059 -0.00137355
61 1 Na 0.00084992 -0.00597823 -0.00452046
62 1 Na -0.00076181 0.00178241 -0.00405320
63 1 Na -0.00503452 -0.00556075 -0.00338039
64 1 Na -0.00267154 0.00513101 0.00296872
65 1 Na 0.00135701 -0.00019441 -0.00023802
66 1 Na -0.00419323 -0.00235852 0.00118640
67 1 Na -0.00527976 0.00297158 0.00236929
68 1 Na 0.00358505 -0.00579808 0.00311959
69 1 Na -0.00045902 0.00317863 -0.00564495
70 1 Na -0.00136453 -0.00661925 0.00351128
71 1 Na -0.00545529 -0.00142117 -0.00242076
72 1 Na -0.00280685 0.00013971 0.00026308
73 1 Na -0.00261534 -0.00221857 -0.00397792
74 1 Na 0.00343840 -0.00137817 -0.00185855
75 1 Na -0.00156819 0.00126115 0.00049877
76 1 Na -0.00381193 0.00042010 -0.00184617
77 1 Na 0.00007930 0.00200372 -0.00162133
78 1 Na 0.00206899 -0.00447562 0.00233061
79 1 Na 0.00223309 -0.00297618 -0.00316297
80 1 Na -0.00547873 0.00352418 0.00023510
81 1 Na 0.00063660 0.00084986 -0.00427145
82 1 Na 0.00390213 0.00145654 0.00236650
83 1 Na 0.00316468 -0.00211914 -0.00409020
84 1 Na 0.00191288 -0.00598949 0.00199072
85 1 Na 0.00194471 -0.00220130 0.00218797
86 1 Na -0.00131469 -0.00112653 -0.00081606
87 1 Na -0.00302324 0.00424759 -0.00321444
88 1 Na 0.00268114 -0.00387814 -0.00366383
89 1 Na 0.00211521 -0.00422480 0.00316875
90 1 Na -0.00398136 -0.00213369 -0.00279531
91 1 Na 0.00411556 -0.00400543 0.00351182
92 1 Na 0.00012639 0.00483388 -0.00436894
93 1 Na -0.00224131 -0.00452658 0.00452838
94 1 Na -0.00304362 -0.00342959 0.00157757
95 1 Na 0.00261137 0.00397717 0.00072361
96 1 Na 0.00216919 0.00441985 0.00371458
97 1 Na 0.00218396 -0.00217460 0.00370000
98 1 Na 0.00165301 -0.00503586 -0.00083197
99 1 Na -0.00271095 -0.00330886 -0.00375272
100 1 Na -0.00324811 -0.00150259 0.00498444
101 1 Na 0.00502063 -0.00294062 -0.00032447
102 1 Na -0.00311130 -0.00372205 -0.00227649
103 1 Na 0.00370026 0.00424842 -0.00286501
104 1 Na 0.00201670 -0.00057055 -0.00343367
105 1 Na -0.00334091 -0.00119512 -0.00419936
106 1 Na -0.00193396 -0.00046679 -0.00134225
107 1 Na -0.00101794 0.00565813 0.00021581
108 1 Na -0.00404985 -0.00306004 -0.00583295
109 1 Na -0.00117818 0.00588966 0.00335017
110 1 Na 0.00350360 -0.00046508 -0.00453500
111 1 Na -0.00304195 -0.00097855 -0.00136282
112 1 Na -0.00047343 0.00119144 -0.00633209
113 1 Na 0.00456224 0.00249104 0.00543124
114 1 Na 0.00171300 0.00412482 -0.00052909
115 1 Na 0.00005900 -0.00453949 -0.00224710
116 1 Na 0.00256415 -0.00215183 0.00181816
117 1 Na -0.00374286 0.00058490 -0.00346459
118 1 Na 0.00539204 0.00216575 0.00482572
119 1 Na -0.00332272 -0.00402514 -0.00227755
120 1 Na -0.00013443 -0.00204825 -0.00673751
121 1 Na 0.00133080 -0.00031761 -0.00291127
122 1 Na -0.00259252 0.00006617 0.00048158
123 1 Na 0.00505605 -0.00057671 0.00609770
124 1 Na 0.00033072 -0.00170054 0.00335183
125 1 Na -0.00290444 0.00353380 0.00363372
126 1 Na -0.00640263 -0.00076211 -0.00579042
127 1 Na -0.00009624 -0.00029528 0.00415209
128 1 Na -0.00102457 0.00449748 -0.00548299
SUM OF ATOMIC FORCES -0.04430670 -0.04828977 -0.05559687 0.08594183
Centre of mass motion (COM): x = 0.0000074174
y = 0.0000056286
z = 0.0000028015
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 69
TIME [fs] = 34.500000
CONSERVED QUANTITY [hartree] = -0.603728073194E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 303.46 280.51
ENERGY DRIFT PER ATOM [K] = 0.199623692373E+03 0.408287933456E+02
POTENTIAL ENERGY[hartree] = -0.603749037237E+04 -0.603755896493E+04
KINETIC ENERGY [hartree] = 0.190518971334E+00 0.203585113044E+00
TEMPERATURE [K] = 315.806 337.465
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4348
Total number of matrix elements: 352188
Average number of particle pairs: 68
Maximum number of particle pairs: 88
Average number of matrix element: 5503
Maximum number of matrix elements: 7128
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4156
Percentage non-zero blocks: 50.34
Average number of blocks per CPU: 65
Maximum number of blocks per CPU: 80
Average number of matrix elements per CPU: 5270
Maximum number of matrix elements per CPU: 6490
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9382885437 0.0617114563
Core density on regular grids: 1151.9948864258 -0.0051135742
Total charge density on r-space grids: 0.0565978821
Total charge density g-space grids: 0.0565978821
1 Broy./Diag. 0.10E+00 4.7 0.02458902 -6037.4807851931 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9382882407 0.0617117593
Core density on regular grids: 1151.9948864258 -0.0051135742
Total charge density on r-space grids: 0.0565981852
Total charge density g-space grids: 0.0565981852
2 Broy./Diag. 0.10E+00 6.8 0.00023539 -6037.4511183411 2.97E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9382865509 0.0617134491
Core density on regular grids: 1151.9948864258 -0.0051135742
Total charge density on r-space grids: 0.0565998750
Total charge density g-space grids: 0.0565998750
3 Broy./Diag. 0.10E+00 7.7 0.00120408 -6037.4649478210 -1.38E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9382858528 0.0617141472
Core density on regular grids: 1151.9948864258 -0.0051135742
Total charge density on r-space grids: 0.0566005730
Total charge density g-space grids: 0.0566005730
4 Broy./Diag. 0.10E+00 8.1 0.00040685 -6037.4759081830 -1.10E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9382852151 0.0617147849
Core density on regular grids: 1151.9948864258 -0.0051135742
Total charge density on r-space grids: 0.0566012108
Total charge density g-space grids: 0.0566012108
5 Broy./Diag. 0.10E+00 8.7 0.00042500 -6037.4837489901 -7.84E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9382853513 0.0617146487
Core density on regular grids: 1151.9948864258 -0.0051135742
Total charge density on r-space grids: 0.0566010745
Total charge density g-space grids: 0.0566010745
6 Broy./Diag. 0.10E+00 9.5 0.00014497 -6037.4857341062 -1.99E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9382857364 0.0617142636
Core density on regular grids: 1151.9948864258 -0.0051135742
Total charge density on r-space grids: 0.0566006895
Total charge density g-space grids: 0.0566006895
7 Broy./Diag. 0.10E+00 10.4 0.00035167 -6037.4843208540 1.41E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9382857323 0.0617142677
Core density on regular grids: 1151.9948864258 -0.0051135742
Total charge density on r-space grids: 0.0566006935
Total charge density g-space grids: 0.0566006935
8 Broy./Diag. 0.10E+00 11.5 0.00004865 -6037.4849601533 -6.39E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9382856965 0.0617143035
Core density on regular grids: 1151.9948864258 -0.0051135742
Total charge density on r-space grids: 0.0566007293
Total charge density g-space grids: 0.0566007293
9 Broy./Diag. 0.10E+00 12.8 0.00013496 -6037.4855762722 -6.16E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9382856762 0.0617143238
Core density on regular grids: 1151.9948864258 -0.0051135742
Total charge density on r-space grids: 0.0566007496
Total charge density g-space grids: 0.0566007496
10 Broy./Diag. 0.10E+00 14.2 0.00003170 -6037.4859979674 -4.22E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9382856592 0.0617143408
Core density on regular grids: 1151.9948864258 -0.0051135742
Total charge density on r-space grids: 0.0566007667
Total charge density g-space grids: 0.0566007667
11 Broy./Diag. 0.10E+00 14.2 0.00002841 -6037.4861519384 -1.54E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9382856579 0.0617143421
Core density on regular grids: 1151.9948864258 -0.0051135742
Total charge density on r-space grids: 0.0566007680
Total charge density g-space grids: 0.0566007680
12 Broy./Diag. 0.10E+00 14.2 0.00001816 -6037.4860990092 5.29E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9382856582 0.0617143418
Core density on regular grids: 1151.9948864258 -0.0051135742
Total charge density on r-space grids: 0.0566007676
Total charge density g-space grids: 0.0566007676
13 Broy./Diag. 0.10E+00 14.2 0.00001122 -6037.4859650243 1.34E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9382856620 0.0617143380
Core density on regular grids: 1151.9948864258 -0.0051135742
Total charge density on r-space grids: 0.0566007638
Total charge density g-space grids: 0.0566007638
14 Broy./Diag. 0.10E+00 14.2 0.00000759 -6037.4858881397 7.69E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9382856666 0.0617143334
Core density on regular grids: 1151.9948864258 -0.0051135742
Total charge density on r-space grids: 0.0566007592
Total charge density g-space grids: 0.0566007592
15 Broy./Diag. 0.10E+00 14.2 0.00000987 -6037.4858310261 5.71E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9382856656 0.0617143344
Core density on regular grids: 1151.9948864258 -0.0051135742
Total charge density on r-space grids: 0.0566007602
Total charge density g-space grids: 0.0566007602
16 Broy./Diag. 0.10E+00 14.2 0.00000188 -6037.4857963553 3.47E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9382856630 0.0617143370
Core density on regular grids: 1151.9948864258 -0.0051135742
Total charge density on r-space grids: 0.0566007628
Total charge density g-space grids: 0.0566007628
17 Broy./Diag. 0.10E+00 14.2 0.00000433 -6037.4858103346 -1.40E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9382856621 0.0617143379
Core density on regular grids: 1151.9948864258 -0.0051135742
Total charge density on r-space grids: 0.0566007637
Total charge density g-space grids: 0.0566007637
18 Broy./Diag. 0.10E+00 14.2 0.00000138 -6037.4858121835 -1.85E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9382856617 0.0617143383
Core density on regular grids: 1151.9948864258 -0.0051135742
Total charge density on r-space grids: 0.0566007642
Total charge density g-space grids: 0.0566007642
19 Broy./Diag. 0.10E+00 14.1 0.00000092 -6037.4858125552 -3.72E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9382856623 0.0617143377
Core density on regular grids: 1151.9948864258 -0.0051135742
Total charge density on r-space grids: 0.0566007636
Total charge density g-space grids: 0.0566007636
20 Broy./Diag. 0.10E+00 14.1 0.00000089 -6037.4858062986 6.26E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9382856626 0.0617143374
Core density on regular grids: 1151.9948864258 -0.0051135742
Total charge density on r-space grids: 0.0566007632
Total charge density g-space grids: 0.0566007632
21 Broy./Diag. 0.10E+00 14.2 0.00000049 -6037.4858011596 5.14E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9382856626 0.0617143374
Core density on regular grids: 1151.9948864258 -0.0051135742
Total charge density on r-space grids: 0.0566007632
Total charge density g-space grids: 0.0566007632
22 Broy./Diag. 0.10E+00 14.2 0.00000029 -6037.4858013165 -1.57E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9382856626 0.0617143374
Core density on regular grids: 1151.9948864258 -0.0051135742
Total charge density on r-space grids: 0.0566007632
Total charge density g-space grids: 0.0566007632
23 Broy./Diag. 0.10E+00 14.2 0.00000043 -6037.4858040848 -2.77E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9382856626 0.0617143374
Core density on regular grids: 1151.9948864258 -0.0051135742
Total charge density on r-space grids: 0.0566007633
Total charge density g-space grids: 0.0566007633
24 Broy./Diag. 0.10E+00 14.2 0.00000004 -6037.4858052063 -1.12E-06
*** SCF run converged in 24 steps ***
Electronic density on regular grids: -1151.9382856626 0.0617143374
Core density on regular grids: 1151.9948864258 -0.0051135742
Total charge density on r-space grids: 0.0566007633
Total charge density g-space grids: 0.0566007633
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3811.05384114619483
Hartree energy: 3418.62082636800915
Exchange-correlation energy: -901.51306468998439
Electronic entropic energy: -0.01666314425260
Fermi energy: 0.04120877763812
Total energy: -6037.48580520627456
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 9.014760 -0.014760
2 Na 1 8.976075 0.023925
3 Na 1 8.998547 0.001453
4 Na 1 8.983204 0.016796
5 Na 1 9.003988 -0.003988
6 Na 1 8.989123 0.010877
7 Na 1 9.001382 -0.001382
8 Na 1 8.967190 0.032810
9 Na 1 9.004863 -0.004863
10 Na 1 8.999873 0.000127
11 Na 1 8.995316 0.004684
12 Na 1 9.012048 -0.012048
13 Na 1 9.001325 -0.001325
14 Na 1 8.995634 0.004366
15 Na 1 8.994907 0.005093
16 Na 1 8.981036 0.018964
17 Na 1 9.007376 -0.007376
18 Na 1 8.985888 0.014112
19 Na 1 9.024649 -0.024649
20 Na 1 9.008416 -0.008416
21 Na 1 8.992293 0.007707
22 Na 1 9.010970 -0.010970
23 Na 1 8.972218 0.027782
24 Na 1 8.969439 0.030561
25 Na 1 9.006370 -0.006370
26 Na 1 8.983889 0.016111
27 Na 1 9.026168 -0.026168
28 Na 1 8.996717 0.003283
29 Na 1 9.003770 -0.003770
30 Na 1 8.983824 0.016176
31 Na 1 9.005070 -0.005070
32 Na 1 8.999798 0.000202
33 Na 1 8.989620 0.010380
34 Na 1 9.000063 -0.000063
35 Na 1 9.013773 -0.013773
36 Na 1 9.012526 -0.012526
37 Na 1 9.020670 -0.020670
38 Na 1 9.001181 -0.001181
39 Na 1 8.997649 0.002351
40 Na 1 9.001250 -0.001250
41 Na 1 9.030576 -0.030576
42 Na 1 8.988774 0.011226
43 Na 1 9.027672 -0.027672
44 Na 1 8.994508 0.005492
45 Na 1 9.003435 -0.003435
46 Na 1 8.991550 0.008450
47 Na 1 9.013880 -0.013880
48 Na 1 8.985105 0.014895
49 Na 1 8.993403 0.006597
50 Na 1 9.016134 -0.016134
51 Na 1 9.002422 -0.002422
52 Na 1 8.998838 0.001162
53 Na 1 8.977455 0.022545
54 Na 1 9.022160 -0.022160
55 Na 1 9.015520 -0.015520
56 Na 1 9.011963 -0.011963
57 Na 1 9.001406 -0.001406
58 Na 1 8.986922 0.013078
59 Na 1 9.003364 -0.003364
60 Na 1 9.003882 -0.003882
61 Na 1 8.979567 0.020433
62 Na 1 9.027501 -0.027501
63 Na 1 8.990767 0.009233
64 Na 1 9.022429 -0.022429
65 Na 1 8.983625 0.016375
66 Na 1 8.991014 0.008986
67 Na 1 8.971330 0.028670
68 Na 1 8.972537 0.027463
69 Na 1 8.995157 0.004843
70 Na 1 9.004405 -0.004405
71 Na 1 8.962609 0.037391
72 Na 1 9.041374 -0.041374
73 Na 1 9.005714 -0.005714
74 Na 1 8.999628 0.000372
75 Na 1 9.013405 -0.013405
76 Na 1 8.985281 0.014719
77 Na 1 9.008590 -0.008590
78 Na 1 8.995026 0.004974
79 Na 1 8.998324 0.001676
80 Na 1 9.009666 -0.009666
81 Na 1 9.005701 -0.005701
82 Na 1 8.989605 0.010395
83 Na 1 9.001364 -0.001364
84 Na 1 9.007138 -0.007138
85 Na 1 9.009061 -0.009061
86 Na 1 8.993221 0.006779
87 Na 1 9.002531 -0.002531
88 Na 1 9.015908 -0.015908
89 Na 1 8.989193 0.010807
90 Na 1 8.993722 0.006278
91 Na 1 8.997896 0.002104
92 Na 1 9.009340 -0.009340
93 Na 1 8.987005 0.012995
94 Na 1 8.990823 0.009177
95 Na 1 8.971129 0.028871
96 Na 1 9.026411 -0.026411
97 Na 1 8.973089 0.026911
98 Na 1 9.010310 -0.010310
99 Na 1 9.018952 -0.018952
100 Na 1 9.016585 -0.016585
101 Na 1 9.011264 -0.011264
102 Na 1 8.985099 0.014901
103 Na 1 8.985511 0.014489
104 Na 1 9.026761 -0.026761
105 Na 1 8.975220 0.024780
106 Na 1 9.001683 -0.001683
107 Na 1 9.005467 -0.005467
108 Na 1 8.982308 0.017692
109 Na 1 9.015413 -0.015413
110 Na 1 9.013994 -0.013994
111 Na 1 8.994163 0.005837
112 Na 1 9.020402 -0.020402
113 Na 1 8.988443 0.011557
114 Na 1 8.990493 0.009507
115 Na 1 8.988558 0.011442
116 Na 1 8.977364 0.022636
117 Na 1 9.029748 -0.029748
118 Na 1 8.991982 0.008018
119 Na 1 8.994963 0.005037
120 Na 1 8.997570 0.002430
121 Na 1 9.005916 -0.005916
122 Na 1 9.004348 -0.004348
123 Na 1 9.017738 -0.017738
124 Na 1 9.005901 -0.005901
125 Na 1 9.020258 -0.020258
126 Na 1 8.998426 0.001574
127 Na 1 8.990686 0.009314
128 Na 1 9.011557 -0.011557
# Total charge 1152.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.009 -0.009
2 Na 1 9.000 9.001 -0.001
3 Na 1 9.000 9.002 -0.002
4 Na 1 9.000 8.999 0.001
5 Na 1 9.000 9.009 -0.009
6 Na 1 9.000 9.005 -0.005
7 Na 1 9.000 9.012 -0.012
8 Na 1 9.000 9.002 -0.002
9 Na 1 9.000 9.007 -0.007
10 Na 1 9.000 9.003 -0.003
11 Na 1 9.000 8.997 0.003
12 Na 1 9.000 9.000 0.000
13 Na 1 9.000 9.004 -0.004
14 Na 1 9.000 9.009 -0.009
15 Na 1 9.000 9.002 -0.002
16 Na 1 9.000 9.002 -0.002
17 Na 1 9.000 9.012 -0.012
18 Na 1 9.000 9.000 -0.000
19 Na 1 9.000 9.005 -0.005
20 Na 1 9.000 9.004 -0.004
21 Na 1 9.000 9.001 -0.001
22 Na 1 9.000 9.009 -0.009
23 Na 1 9.000 9.013 -0.013
24 Na 1 9.000 8.999 0.001
25 Na 1 9.000 9.006 -0.006
26 Na 1 9.000 9.000 -0.000
27 Na 1 9.000 9.007 -0.007
28 Na 1 9.000 9.009 -0.009
29 Na 1 9.000 9.005 -0.005
30 Na 1 9.000 9.006 -0.006
31 Na 1 9.000 9.008 -0.008
32 Na 1 9.000 9.003 -0.003
33 Na 1 9.000 9.006 -0.006
34 Na 1 9.000 9.009 -0.009
35 Na 1 9.000 9.009 -0.009
36 Na 1 9.000 9.004 -0.004
37 Na 1 9.000 9.007 -0.007
38 Na 1 9.000 9.003 -0.003
39 Na 1 9.000 8.998 0.002
40 Na 1 9.000 9.005 -0.005
41 Na 1 9.000 9.006 -0.006
42 Na 1 9.000 9.001 -0.001
43 Na 1 9.000 9.000 0.000
44 Na 1 9.000 9.002 -0.002
45 Na 1 9.000 9.006 -0.006
46 Na 1 9.000 9.004 -0.004
47 Na 1 9.000 9.001 -0.001
48 Na 1 9.000 8.998 0.002
49 Na 1 9.000 9.006 -0.006
50 Na 1 9.000 9.004 -0.004
51 Na 1 9.000 9.000 0.000
52 Na 1 9.000 9.005 -0.005
53 Na 1 9.000 9.002 -0.002
54 Na 1 9.000 9.008 -0.008
55 Na 1 9.000 9.004 -0.004
56 Na 1 9.000 9.000 0.000
57 Na 1 9.000 8.991 0.009
58 Na 1 9.000 9.007 -0.007
59 Na 1 9.000 9.002 -0.002
60 Na 1 9.000 9.001 -0.001
61 Na 1 9.000 9.004 -0.004
62 Na 1 9.000 8.997 0.003
63 Na 1 9.000 8.999 0.001
64 Na 1 9.000 9.006 -0.006
65 Na 1 9.000 9.010 -0.010
66 Na 1 9.000 9.002 -0.002
67 Na 1 9.000 9.006 -0.006
68 Na 1 9.000 9.006 -0.006
69 Na 1 9.000 9.012 -0.012
70 Na 1 9.000 9.005 -0.005
71 Na 1 9.000 8.999 0.001
72 Na 1 9.000 9.002 -0.002
73 Na 1 9.000 8.997 0.003
74 Na 1 9.000 9.005 -0.005
75 Na 1 9.000 9.001 -0.001
76 Na 1 9.000 9.003 -0.003
77 Na 1 9.000 9.006 -0.006
78 Na 1 9.000 9.003 -0.003
79 Na 1 9.000 9.003 -0.003
80 Na 1 9.000 9.000 -0.000
81 Na 1 9.000 9.012 -0.012
82 Na 1 9.000 9.004 -0.004
83 Na 1 9.000 9.011 -0.011
84 Na 1 9.000 9.001 -0.001
85 Na 1 9.000 9.006 -0.006
86 Na 1 9.000 9.006 -0.006
87 Na 1 9.000 9.004 -0.004
88 Na 1 9.000 9.008 -0.008
89 Na 1 9.000 9.009 -0.009
90 Na 1 9.000 9.002 -0.002
91 Na 1 9.000 9.002 -0.002
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.003 -0.003
94 Na 1 9.000 9.004 -0.004
95 Na 1 9.000 9.003 -0.003
96 Na 1 9.000 9.010 -0.010
97 Na 1 9.000 8.995 0.005
98 Na 1 9.000 9.004 -0.004
99 Na 1 9.000 9.006 -0.006
100 Na 1 9.000 9.003 -0.003
101 Na 1 9.000 9.008 -0.008
102 Na 1 9.000 8.998 0.002
103 Na 1 9.000 9.004 -0.004
104 Na 1 9.000 9.007 -0.007
105 Na 1 9.000 8.999 0.001
106 Na 1 9.000 9.011 -0.011
107 Na 1 9.000 9.002 -0.002
108 Na 1 9.000 8.998 0.002
109 Na 1 9.000 9.009 -0.009
110 Na 1 9.000 9.005 -0.005
111 Na 1 9.000 8.997 0.003
112 Na 1 9.000 9.000 -0.000
113 Na 1 9.000 9.007 -0.007
114 Na 1 9.000 9.006 -0.006
115 Na 1 9.000 8.996 0.004
116 Na 1 9.000 9.005 -0.005
117 Na 1 9.000 8.998 0.002
118 Na 1 9.000 9.003 -0.003
119 Na 1 9.000 9.001 -0.001
120 Na 1 9.000 9.002 -0.002
121 Na 1 9.000 8.998 0.002
122 Na 1 9.000 9.002 -0.002
123 Na 1 9.000 9.000 -0.000
124 Na 1 9.000 9.002 -0.002
125 Na 1 9.000 9.004 -0.004
126 Na 1 9.000 9.003 -0.003
127 Na 1 9.000 8.995 0.005
128 Na 1 9.000 9.007 -0.007
Total Charge -0.471
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9382856625 0.0617143375
Core density on regular grids: 1151.9948864258 -0.0051135742
Total charge density on r-space grids: 0.0566007633
Total charge density g-space grids: 0.0566007633
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.485804958510926
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na -0.00450321 -0.00071858 -0.00290855
2 1 Na -0.00213169 -0.00100230 0.00071791
3 1 Na -0.00119840 0.00295750 0.00029242
4 1 Na -0.00865562 0.00201588 -0.00757716
5 1 Na -0.00196707 -0.00516523 0.00230434
6 1 Na -0.00318251 0.00437199 -0.00064806
7 1 Na -0.00530685 -0.00648888 0.00028820
8 1 Na 0.00374645 0.00533745 -0.00406375
9 1 Na 0.00574493 -0.00233239 -0.00162345
10 1 Na 0.00728974 0.00253109 0.00452684
11 1 Na -0.00096268 0.00222618 0.00334422
12 1 Na 0.00500858 -0.00420116 0.00182835
13 1 Na 0.00585369 0.00032874 0.00576718
14 1 Na 0.00499811 0.00481013 -0.00107224
15 1 Na 0.00556393 -0.00292575 0.00571904
16 1 Na -0.00656922 -0.00340935 -0.00757717
17 1 Na 0.00407719 0.00096725 0.00547913
18 1 Na -0.00068892 -0.00002457 0.00152148
19 1 Na -0.00240478 -0.00469714 0.00605191
20 1 Na -0.00519133 0.00044075 -0.00152476
21 1 Na -0.00253720 -0.00296242 0.00255775
22 1 Na -0.00517715 0.00643215 -0.00204576
23 1 Na -0.00349762 -0.00398817 0.00095366
24 1 Na 0.00451219 0.00411574 0.00458717
25 1 Na 0.00322024 0.00066325 0.00289451
26 1 Na -0.00360324 -0.00360595 0.00012069
27 1 Na -0.00016464 0.00241781 -0.00107571
28 1 Na 0.00230566 0.00528161 -0.00408479
29 1 Na -0.00219442 -0.00300029 -0.00516060
30 1 Na -0.00179713 0.00483884 -0.00280382
31 1 Na 0.00492465 0.00011820 -0.00072943
32 1 Na 0.00671681 -0.00501426 -0.00219989
33 1 Na 0.00249657 -0.00660274 0.00207114
34 1 Na 0.00215514 0.00034206 0.00606942
35 1 Na -0.00371795 -0.00536143 0.00364880
36 1 Na -0.00283158 0.00300155 0.00530025
37 1 Na -0.00086281 -0.00059280 -0.00061983
38 1 Na 0.00107370 -0.00371306 -0.00165348
39 1 Na -0.00450619 -0.00252044 -0.00417299
40 1 Na 0.00273331 -0.00374535 -0.00552888
41 1 Na -0.00575314 -0.00577639 0.00502336
42 1 Na 0.00022235 0.00295004 0.00181711
43 1 Na 0.00117009 0.00055233 -0.00098716
44 1 Na 0.00297476 0.00261252 -0.00334994
45 1 Na -0.00323202 -0.00378183 -0.00317026
46 1 Na -0.00412469 0.00104248 0.00095355
47 1 Na -0.00417519 0.00375969 0.00685887
48 1 Na -0.00161524 -0.00470483 -0.00474106
49 1 Na 0.00622107 0.00722441 -0.00126203
50 1 Na -0.00468524 0.00020435 0.00380997
51 1 Na -0.00334703 -0.00355782 -0.00407771
52 1 Na -0.00588237 0.00183110 -0.00770958
53 1 Na -0.00203481 0.00038550 -0.00260469
54 1 Na -0.00495511 0.00639234 -0.00604205
55 1 Na 0.00445691 0.00525485 -0.00339432
56 1 Na -0.00299096 0.00032968 0.00216372
57 1 Na 0.00125266 -0.00166506 0.00223158
58 1 Na -0.00173296 -0.00182185 0.00011487
59 1 Na 0.00309926 -0.00298343 -0.00084318
60 1 Na 0.00302010 -0.00117993 -0.00114698
61 1 Na 0.00108615 -0.00617695 0.00515534
62 1 Na -0.00107679 0.00224339 -0.00436879
63 1 Na -0.00506174 -0.00568691 -0.00331363
64 1 Na -0.00295744 0.00574843 0.00321607
65 1 Na 0.00173678 -0.00051708 0.00027032
66 1 Na -0.00417098 -0.00200894 0.00068039
67 1 Na -0.00490156 0.00260384 0.00181585
68 1 Na 0.00306516 -0.00603519 0.00248605
69 1 Na -0.00070351 0.00295792 -0.00573082
70 1 Na -0.00173537 -0.00669860 0.00430691
71 1 Na -0.00573870 -0.00182480 -0.00320182
72 1 Na -0.00295600 0.00056551 0.00048494
73 1 Na -0.00279691 -0.00147839 -0.00448952
74 1 Na 0.00354549 -0.00197714 -0.00127330
75 1 Na -0.00121505 0.00154737 0.00085434
76 1 Na -0.00357799 0.00110172 -0.00165188
77 1 Na 0.00037972 0.00251132 -0.00218718
78 1 Na 0.00242993 -0.00464947 0.00285948
79 1 Na 0.00211360 -0.00271706 -0.00263289
80 1 Na -0.00551384 0.00270964 0.00034893
81 1 Na 0.00076112 0.00056118 -0.00483435
82 1 Na 0.00457649 0.00129586 0.00281487
83 1 Na 0.00328497 -0.00156238 -0.00428619
84 1 Na 0.00230149 -0.00646692 0.00166896
85 1 Na 0.00230249 -0.00205129 0.00242382
86 1 Na -0.00104265 -0.00136043 -0.00113943
87 1 Na -0.00311047 0.00363174 -0.00333555
88 1 Na 0.00240683 -0.00358503 -0.00380590
89 1 Na 0.00154194 -0.00456231 0.00352787
90 1 Na -0.00377427 -0.00240291 -0.00259034
91 1 Na 0.00438218 -0.00415020 0.00388873
92 1 Na -0.00001176 0.00467080 -0.00445330
93 1 Na -0.00209276 -0.00473983 0.00516555
94 1 Na -0.00280074 -0.00367503 0.00197623
95 1 Na 0.00352122 0.00341021 0.00024501
96 1 Na 0.00192028 0.00430169 0.00382325
97 1 Na 0.00191119 -0.00243256 0.00419315
98 1 Na 0.00146013 -0.00526304 -0.00041983
99 1 Na -0.00290722 -0.00366580 -0.00397664
100 1 Na -0.00336042 -0.00108683 0.00487166
101 1 Na 0.00534716 -0.00268228 -0.00015232
102 1 Na -0.00346606 -0.00360114 -0.00202630
103 1 Na 0.00360727 0.00464975 -0.00264832
104 1 Na 0.00171496 -0.00032067 -0.00348260
105 1 Na -0.00430079 -0.00170382 -0.00448871
106 1 Na -0.00129918 -0.00063750 -0.00176337
107 1 Na -0.00140973 -0.00412460 -0.00032760
108 1 Na -0.00337369 -0.00342105 -0.00559048
109 1 Na -0.00176196 0.00585305 0.00264413
110 1 Na 0.00312348 -0.00011851 -0.00483635
111 1 Na -0.00344327 -0.00051943 -0.00107139
112 1 Na -0.00103955 0.00061277 -0.00663818
113 1 Na 0.00499946 0.00328231 0.00531920
114 1 Na 0.00161871 -0.00514392 -0.00092919
115 1 Na 0.00082368 0.00468806 -0.00114801
116 1 Na 0.00225992 -0.00229660 0.00234789
117 1 Na -0.00386175 0.00093358 -0.00336413
118 1 Na 0.00504711 0.00182577 0.00461087
119 1 Na -0.00346314 0.00611775 -0.00169747
120 1 Na -0.00063462 -0.00170011 -0.00680064
121 1 Na 0.00096819 -0.00009760 -0.00308623
122 1 Na -0.00267478 0.00049945 0.00034569
123 1 Na 0.00493249 -0.00011549 0.00620052
124 1 Na 0.00009764 -0.00238673 0.00365006
125 1 Na -0.00260122 0.00332807 0.00385175
126 1 Na 0.00383738 -0.00064312 -0.00638135
127 1 Na 0.00024532 0.00019460 0.00449313
128 1 Na -0.00112997 0.00496051 -0.00587350
SUM OF ATOMIC FORCES -0.03595884 -0.05128725 -0.03683834 0.07266694
Centre of mass motion (COM): x = 0.0000073574
y = 0.0000055076
z = 0.0000026576
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 70
TIME [fs] = 35.000000
CONSERVED QUANTITY [hartree] = -0.603727704177E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 303.52 280.83
ENERGY DRIFT PER ATOM [K] = 0.208727297848E+03 0.432273434100E+02
POTENTIAL ENERGY[hartree] = -0.603748580496E+04 -0.603755791979E+04
KINETIC ENERGY [hartree] = 0.194614504206E+00 0.203456961489E+00
TEMPERATURE [K] = 322.595 337.252
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4350
Total number of matrix elements: 352350
Average number of particle pairs: 68
Maximum number of particle pairs: 88
Average number of matrix element: 5506
Maximum number of matrix elements: 7128
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4158
Percentage non-zero blocks: 50.36
Average number of blocks per CPU: 65
Maximum number of blocks per CPU: 80
Average number of matrix elements per CPU: 5273
Maximum number of matrix elements per CPU: 6490
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
Number of independent orbital functions: 1152
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9380971683 0.0619028317
Core density on regular grids: 1151.9948823023 -0.0051176977
Total charge density on r-space grids: 0.0567851340
Total charge density g-space grids: 0.0567851340
1 Broy./Diag. 0.10E+00 4.7 0.01972516 -6037.4800799629 -6.04E+03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9380970135 0.0619029865
Core density on regular grids: 1151.9948823023 -0.0051176977
Total charge density on r-space grids: 0.0567852888
Total charge density g-space grids: 0.0567852888
2 Broy./Diag. 0.10E+00 6.8 0.00016454 -6037.4582413114 2.18E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9380961219 0.0619038781
Core density on regular grids: 1151.9948823023 -0.0051176977
Total charge density on r-space grids: 0.0567861804
Total charge density g-space grids: 0.0567861804
3 Broy./Diag. 0.10E+00 7.7 0.00088573 -6037.4686400530 -1.04E-02
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9380958325 0.0619041675
Core density on regular grids: 1151.9948823023 -0.0051176977
Total charge density on r-space grids: 0.0567864698
Total charge density g-space grids: 0.0567864698
4 Broy./Diag. 0.10E+00 8.1 0.00024362 -6037.4758403501 -7.20E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9380955436 0.0619044564
Core density on regular grids: 1151.9948823023 -0.0051176977
Total charge density on r-space grids: 0.0567867588
Total charge density g-space grids: 0.0567867588
5 Broy./Diag. 0.10E+00 8.7 0.00028193 -6037.4812704712 -5.43E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9380955966 0.0619044034
Core density on regular grids: 1151.9948823023 -0.0051176977
Total charge density on r-space grids: 0.0567867057
Total charge density g-space grids: 0.0567867057
6 Broy./Diag. 0.10E+00 9.5 0.00010211 -6037.4829683049 -1.70E-03
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9380957921 0.0619042079
Core density on regular grids: 1151.9948823023 -0.0051176977
Total charge density on r-space grids: 0.0567865103
Total charge density g-space grids: 0.0567865103
7 Broy./Diag. 0.10E+00 10.4 0.00031880 -6037.4824539050 5.14E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9380957883 0.0619042117
Core density on regular grids: 1151.9948823023 -0.0051176977
Total charge density on r-space grids: 0.0567865140
Total charge density g-space grids: 0.0567865140
8 Broy./Diag. 0.10E+00 11.5 0.00002616 -6037.4832522676 -7.98E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9380957617 0.0619042383
Core density on regular grids: 1151.9948823023 -0.0051176977
Total charge density on r-space grids: 0.0567865406
Total charge density g-space grids: 0.0567865406
9 Broy./Diag. 0.10E+00 12.7 0.00009056 -6037.4836195523 -3.67E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9380957569 0.0619042431
Core density on regular grids: 1151.9948823023 -0.0051176977
Total charge density on r-space grids: 0.0567865454
Total charge density g-space grids: 0.0567865454
10 Broy./Diag. 0.10E+00 14.2 0.00001352 -6037.4837971428 -1.78E-04
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9380957491 0.0619042509
Core density on regular grids: 1151.9948823023 -0.0051176977
Total charge density on r-space grids: 0.0567865533
Total charge density g-space grids: 0.0567865533
11 Broy./Diag. 0.10E+00 14.2 0.00002380 -6037.4838396562 -4.25E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9380957496 0.0619042504
Core density on regular grids: 1151.9948823023 -0.0051176977
Total charge density on r-space grids: 0.0567865527
Total charge density g-space grids: 0.0567865527
12 Broy./Diag. 0.10E+00 14.2 0.00001764 -6037.4837788098 6.08E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9380957504 0.0619042496
Core density on regular grids: 1151.9948823023 -0.0051176977
Total charge density on r-space grids: 0.0567865519
Total charge density g-space grids: 0.0567865519
13 Broy./Diag. 0.10E+00 14.2 0.00001184 -6037.4836926664 8.61E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9380957520 0.0619042480
Core density on regular grids: 1151.9948823023 -0.0051176977
Total charge density on r-space grids: 0.0567865503
Total charge density g-space grids: 0.0567865503
14 Broy./Diag. 0.10E+00 14.2 0.00000483 -6037.4836321200 6.05E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9380957542 0.0619042458
Core density on regular grids: 1151.9948823023 -0.0051176977
Total charge density on r-space grids: 0.0567865482
Total charge density g-space grids: 0.0567865482
15 Broy./Diag. 0.10E+00 14.2 0.00000712 -6037.4835895130 4.26E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9380957537 0.0619042463
Core density on regular grids: 1151.9948823023 -0.0051176977
Total charge density on r-space grids: 0.0567865486
Total charge density g-space grids: 0.0567865486
16 Broy./Diag. 0.10E+00 14.2 0.00000103 -6037.4835663859 2.31E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9380957517 0.0619042483
Core density on regular grids: 1151.9948823023 -0.0051176977
Total charge density on r-space grids: 0.0567865506
Total charge density g-space grids: 0.0567865506
17 Broy./Diag. 0.10E+00 14.2 0.00000390 -6037.4835806190 -1.42E-05
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9380957515 0.0619042485
Core density on regular grids: 1151.9948823023 -0.0051176977
Total charge density on r-space grids: 0.0567865508
Total charge density g-space grids: 0.0567865508
18 Broy./Diag. 0.10E+00 14.2 0.00000070 -6037.4835800187 6.00E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9380957514 0.0619042486
Core density on regular grids: 1151.9948823023 -0.0051176977
Total charge density on r-space grids: 0.0567865509
Total charge density g-space grids: 0.0567865509
19 Broy./Diag. 0.10E+00 14.1 0.00000084 -6037.4835776668 2.35E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9380957517 0.0619042483
Core density on regular grids: 1151.9948823023 -0.0051176977
Total charge density on r-space grids: 0.0567865506
Total charge density g-space grids: 0.0567865506
20 Broy./Diag. 0.10E+00 14.1 0.00000046 -6037.4835711540 6.51E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9380957520 0.0619042480
Core density on regular grids: 1151.9948823023 -0.0051176977
Total charge density on r-space grids: 0.0567865503
Total charge density g-space grids: 0.0567865503
21 Broy./Diag. 0.10E+00 14.1 0.00000032 -6037.4835654694 5.68E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9380957520 0.0619042480
Core density on regular grids: 1151.9948823023 -0.0051176977
Total charge density on r-space grids: 0.0567865504
Total charge density g-space grids: 0.0567865504
22 Broy./Diag. 0.10E+00 14.2 0.00000015 -6037.4835646872 7.82E-07
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9380957519 0.0619042481
Core density on regular grids: 1151.9948823023 -0.0051176977
Total charge density on r-space grids: 0.0567865505
Total charge density g-space grids: 0.0567865505
23 Broy./Diag. 0.10E+00 14.1 0.00000028 -6037.4835675443 -2.86E-06
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9380957519 0.0619042481
Core density on regular grids: 1151.9948823023 -0.0051176977
Total charge density on r-space grids: 0.0567865505
Total charge density g-space grids: 0.0567865505
24 Broy./Diag. 0.10E+00 14.2 0.00000005 -6037.4835685561 -1.01E-06
*** SCF run converged in 24 steps ***
Electronic density on regular grids: -1151.9380957519 0.0619042481
Core density on regular grids: 1151.9948823023 -0.0051176977
Total charge density on r-space grids: 0.0567865505
Total charge density g-space grids: 0.0567865505
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -12365.63074488656457
Core Hamiltonian energy: 3811.06205208191159
Hartree energy: 3418.61665222203601
Exchange-correlation energy: -901.51494139523084
Electronic entropic energy: -0.01658657913423
Fermi energy: 0.04119190646331
Total energy: -6037.48356855613838
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 9.015246 -0.015246
2 Na 1 8.981495 0.018505
3 Na 1 8.997859 0.002141
4 Na 1 8.984031 0.015969
5 Na 1 9.005349 -0.005349
6 Na 1 8.989051 0.010949
7 Na 1 9.002841 -0.002841
8 Na 1 8.967085 0.032915
9 Na 1 9.004650 -0.004650
10 Na 1 8.999302 0.000698
11 Na 1 8.995429 0.004571
12 Na 1 9.012013 -0.012013
13 Na 1 9.001495 -0.001495
14 Na 1 8.994845 0.005155
15 Na 1 8.994952 0.005048
16 Na 1 8.984197 0.015803
17 Na 1 9.009860 -0.009860
18 Na 1 8.985608 0.014392
19 Na 1 9.025720 -0.025720
20 Na 1 8.997456 0.002544
21 Na 1 8.993801 0.006199
22 Na 1 9.007552 -0.007552
23 Na 1 8.970435 0.029565
24 Na 1 8.970268 0.029732
25 Na 1 9.007053 -0.007053
26 Na 1 8.984257 0.015743
27 Na 1 9.027140 -0.027140
28 Na 1 8.993881 0.006119
29 Na 1 9.007714 -0.007714
30 Na 1 8.971837 0.028163
31 Na 1 9.006215 -0.006215
32 Na 1 8.994026 0.005974
33 Na 1 8.993470 0.006530
34 Na 1 8.999982 0.000018
35 Na 1 9.013731 -0.013731
36 Na 1 9.012324 -0.012324
37 Na 1 9.021847 -0.021847
38 Na 1 9.001020 -0.001020
39 Na 1 8.999081 0.000919
40 Na 1 9.000643 -0.000643
41 Na 1 9.028105 -0.028105
42 Na 1 8.989326 0.010674
43 Na 1 9.022491 -0.022491
44 Na 1 8.994952 0.005048
45 Na 1 9.003738 -0.003738
46 Na 1 8.991144 0.008856
47 Na 1 9.013938 -0.013938
48 Na 1 8.985043 0.014957
49 Na 1 8.993636 0.006364
50 Na 1 9.015780 -0.015780
51 Na 1 9.003268 -0.003268
52 Na 1 8.999795 0.000205
53 Na 1 8.978440 0.021560
54 Na 1 9.022383 -0.022383
55 Na 1 9.015591 -0.015591
56 Na 1 9.012041 -0.012041
57 Na 1 9.002350 -0.002350
58 Na 1 8.986224 0.013776
59 Na 1 9.004589 -0.004589
60 Na 1 9.003897 -0.003897
61 Na 1 8.985667 0.014333
62 Na 1 9.029177 -0.029177
63 Na 1 8.991573 0.008427
64 Na 1 9.021840 -0.021840
65 Na 1 8.983746 0.016254
66 Na 1 8.990397 0.009603
67 Na 1 8.970709 0.029291
68 Na 1 8.972666 0.027334
69 Na 1 8.994840 0.005160
70 Na 1 9.004937 -0.004937
71 Na 1 8.962890 0.037110
72 Na 1 9.041377 -0.041377
73 Na 1 9.005542 -0.005542
74 Na 1 8.999546 0.000454
75 Na 1 9.013689 -0.013689
76 Na 1 8.985557 0.014443
77 Na 1 9.008509 -0.008509
78 Na 1 8.995107 0.004893
79 Na 1 8.998748 0.001252
80 Na 1 9.009617 -0.009617
81 Na 1 9.006322 -0.006322
82 Na 1 8.989544 0.010456
83 Na 1 9.001287 -0.001287
84 Na 1 9.006786 -0.006786
85 Na 1 9.008507 -0.008507
86 Na 1 8.993411 0.006589
87 Na 1 9.002459 -0.002459
88 Na 1 9.015844 -0.015844
89 Na 1 8.989186 0.010814
90 Na 1 8.993682 0.006318
91 Na 1 8.997999 0.002001
92 Na 1 9.009701 -0.009701
93 Na 1 8.987394 0.012606
94 Na 1 8.990361 0.009639
95 Na 1 8.970831 0.029169
96 Na 1 9.026386 -0.026386
97 Na 1 8.973520 0.026480
98 Na 1 9.010216 -0.010216
99 Na 1 9.018818 -0.018818
100 Na 1 9.016526 -0.016526
101 Na 1 9.011243 -0.011243
102 Na 1 8.984813 0.015187
103 Na 1 8.985031 0.014969
104 Na 1 9.026675 -0.026675
105 Na 1 8.975203 0.024797
106 Na 1 9.001020 -0.001020
107 Na 1 9.006247 -0.006247
108 Na 1 8.982057 0.017943
109 Na 1 9.014895 -0.014895
110 Na 1 9.013890 -0.013890
111 Na 1 8.994665 0.005335
112 Na 1 9.021048 -0.021048
113 Na 1 8.989131 0.010869
114 Na 1 8.990515 0.009485
115 Na 1 8.988688 0.011312
116 Na 1 8.979659 0.020341
117 Na 1 9.029805 -0.029805
118 Na 1 8.992399 0.007601
119 Na 1 8.994747 0.005253
120 Na 1 8.995157 0.004843
121 Na 1 9.005864 -0.005864
122 Na 1 9.004068 -0.004068
123 Na 1 9.017497 -0.017497
124 Na 1 9.005740 -0.005740
125 Na 1 9.020365 -0.020365
126 Na 1 9.000857 -0.000857
127 Na 1 8.990687 0.009313
128 Na 1 9.011633 -0.011633
# Total charge 1152.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.009 -0.009
2 Na 1 9.000 9.001 -0.001
3 Na 1 9.000 9.002 -0.002
4 Na 1 9.000 8.999 0.001
5 Na 1 9.000 9.009 -0.009
6 Na 1 9.000 9.005 -0.005
7 Na 1 9.000 9.012 -0.012
8 Na 1 9.000 9.002 -0.002
9 Na 1 9.000 9.008 -0.008
10 Na 1 9.000 9.003 -0.003
11 Na 1 9.000 8.997 0.003
12 Na 1 9.000 9.000 0.000
13 Na 1 9.000 9.004 -0.004
14 Na 1 9.000 9.009 -0.009
15 Na 1 9.000 9.002 -0.002
16 Na 1 9.000 9.002 -0.002
17 Na 1 9.000 9.012 -0.012
18 Na 1 9.000 9.001 -0.001
19 Na 1 9.000 9.005 -0.005
20 Na 1 9.000 9.004 -0.004
21 Na 1 9.000 9.001 -0.001
22 Na 1 9.000 9.009 -0.009
23 Na 1 9.000 9.014 -0.014
24 Na 1 9.000 8.999 0.001
25 Na 1 9.000 9.006 -0.006
26 Na 1 9.000 9.000 -0.000
27 Na 1 9.000 9.007 -0.007
28 Na 1 9.000 9.009 -0.009
29 Na 1 9.000 9.005 -0.005
30 Na 1 9.000 9.006 -0.006
31 Na 1 9.000 9.008 -0.008
32 Na 1 9.000 9.003 -0.003
33 Na 1 9.000 9.006 -0.006
34 Na 1 9.000 9.009 -0.009
35 Na 1 9.000 9.009 -0.009
36 Na 1 9.000 9.004 -0.004
37 Na 1 9.000 9.007 -0.007
38 Na 1 9.000 9.003 -0.003
39 Na 1 9.000 8.999 0.001
40 Na 1 9.000 9.005 -0.005
41 Na 1 9.000 9.006 -0.006
42 Na 1 9.000 9.001 -0.001
43 Na 1 9.000 8.999 0.001
44 Na 1 9.000 9.002 -0.002
45 Na 1 9.000 9.006 -0.006
46 Na 1 9.000 9.004 -0.004
47 Na 1 9.000 9.001 -0.001
48 Na 1 9.000 8.998 0.002
49 Na 1 9.000 9.007 -0.007
50 Na 1 9.000 9.004 -0.004
51 Na 1 9.000 9.000 0.000
52 Na 1 9.000 9.005 -0.005
53 Na 1 9.000 9.002 -0.002
54 Na 1 9.000 9.008 -0.008
55 Na 1 9.000 9.005 -0.005
56 Na 1 9.000 9.000 0.000
57 Na 1 9.000 8.991 0.009
58 Na 1 9.000 9.007 -0.007
59 Na 1 9.000 9.002 -0.002
60 Na 1 9.000 9.001 -0.001
61 Na 1 9.000 9.004 -0.004
62 Na 1 9.000 8.996 0.004
63 Na 1 9.000 8.999 0.001
64 Na 1 9.000 9.007 -0.007
65 Na 1 9.000 9.010 -0.010
66 Na 1 9.000 9.002 -0.002
67 Na 1 9.000 9.006 -0.006
68 Na 1 9.000 9.006 -0.006
69 Na 1 9.000 9.012 -0.012
70 Na 1 9.000 9.005 -0.005
71 Na 1 9.000 8.999 0.001
72 Na 1 9.000 9.002 -0.002
73 Na 1 9.000 8.997 0.003
74 Na 1 9.000 9.005 -0.005
75 Na 1 9.000 9.001 -0.001
76 Na 1 9.000 9.004 -0.004
77 Na 1 9.000 9.007 -0.007
78 Na 1 9.000 9.003 -0.003
79 Na 1 9.000 9.003 -0.003
80 Na 1 9.000 9.000 -0.000
81 Na 1 9.000 9.012 -0.012
82 Na 1 9.000 9.005 -0.005
83 Na 1 9.000 9.011 -0.011
84 Na 1 9.000 9.001 -0.001
85 Na 1 9.000 9.006 -0.006
86 Na 1 9.000 9.006 -0.006
87 Na 1 9.000 9.004 -0.004
88 Na 1 9.000 9.008 -0.008
89 Na 1 9.000 9.009 -0.009
90 Na 1 9.000 9.002 -0.002
91 Na 1 9.000 9.002 -0.002
92 Na 1 9.000 9.003 -0.003
93 Na 1 9.000 9.003 -0.003
94 Na 1 9.000 9.004 -0.004
95 Na 1 9.000 9.003 -0.003
96 Na 1 9.000 9.010 -0.010
97 Na 1 9.000 8.995 0.005
98 Na 1 9.000 9.004 -0.004
99 Na 1 9.000 9.006 -0.006
100 Na 1 9.000 9.003 -0.003
101 Na 1 9.000 9.008 -0.008
102 Na 1 9.000 8.998 0.002
103 Na 1 9.000 9.004 -0.004
104 Na 1 9.000 9.007 -0.007
105 Na 1 9.000 8.999 0.001
106 Na 1 9.000 9.011 -0.011
107 Na 1 9.000 9.002 -0.002
108 Na 1 9.000 8.998 0.002
109 Na 1 9.000 9.009 -0.009
110 Na 1 9.000 9.005 -0.005
111 Na 1 9.000 8.997 0.003
112 Na 1 9.000 9.001 -0.001
113 Na 1 9.000 9.007 -0.007
114 Na 1 9.000 9.006 -0.006
115 Na 1 9.000 8.996 0.004
116 Na 1 9.000 9.004 -0.004
117 Na 1 9.000 8.998 0.002
118 Na 1 9.000 9.003 -0.003
119 Na 1 9.000 9.001 -0.001
120 Na 1 9.000 9.002 -0.002
121 Na 1 9.000 8.998 0.002
122 Na 1 9.000 9.002 -0.002
123 Na 1 9.000 9.000 -0.000
124 Na 1 9.000 9.002 -0.002
125 Na 1 9.000 9.004 -0.004
126 Na 1 9.000 9.003 -0.003
127 Na 1 9.000 8.995 0.005
128 Na 1 9.000 9.006 -0.006
Total Charge -0.471
!-----------------------------------------------------------------------------!
Trace(PS): 1152.0000000000
Electronic density on regular grids: -1151.9380957519 0.0619042481
Core density on regular grids: 1151.9948823023 -0.0051176977
Total charge density on r-space grids: 0.0567865505
Total charge density g-space grids: 0.0567865505
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6037.483568257852312
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Na -0.00524839 -0.00021305 -0.00280551
2 1 Na -0.00256857 -0.00083960 0.00091070
3 1 Na -0.00106892 0.00317937 0.00068075
4 1 Na -0.00951105 0.00260634 -0.00801228
5 1 Na -0.00267219 -0.00494967 0.00205079
6 1 Na -0.00344178 0.00464774 -0.00119124
7 1 Na -0.00530916 -0.00622596 -0.00017486
8 1 Na 0.00425160 0.00585719 -0.00375666
9 1 Na 0.00618382 -0.00280889 -0.00131715
10 1 Na -0.00363915 0.00175909 -0.00592830
11 1 Na -0.00077041 0.00165734 0.00350572
12 1 Na 0.00464064 -0.00401186 0.00133313
13 1 Na 0.00572595 0.00005123 0.00620060
14 1 Na 0.00532871 0.00496023 -0.00143609
15 1 Na 0.00567978 -0.00359797 0.00561376
16 1 Na -0.00728897 -0.00369878 -0.00778389
17 1 Na 0.00418849 0.00137197 0.00514458
18 1 Na -0.00045980 -0.00027698 0.00138716
19 1 Na -0.00269171 -0.00482698 0.00624236
20 1 Na -0.00491626 -0.00036833 -0.00117184
21 1 Na -0.00277523 -0.00307204 0.00175971
22 1 Na -0.00460922 0.00621628 -0.00184648
23 1 Na -0.00415614 -0.00420528 0.00113421
24 1 Na -0.00510632 0.00435068 0.00455787
25 1 Na 0.00361850 0.00030673 0.00310511
26 1 Na -0.00415116 -0.00402786 0.00077469
27 1 Na -0.00041735 0.00295447 -0.00131510
28 1 Na 0.00212773 0.00509226 -0.00414697
29 1 Na -0.00157154 -0.00316975 -0.00548868
30 1 Na -0.00122265 0.00506350 -0.00222778
31 1 Na 0.00492596 -0.00043685 -0.00112623
32 1 Na -0.00355767 -0.00580764 -0.00305038
33 1 Na 0.00185683 -0.00691191 0.00167034
34 1 Na 0.00207691 0.00064929 -0.00319256
35 1 Na -0.00459863 0.00482679 0.00393327
36 1 Na -0.00232000 0.00338706 0.00511131
37 1 Na -0.00027300 -0.00099248 -0.00039701
38 1 Na 0.00131194 -0.00437797 -0.00191717
39 1 Na -0.00467517 -0.00234705 -0.00436680
40 1 Na 0.00330342 0.00663187 -0.00561306
41 1 Na -0.00557942 -0.00619897 0.00576340
42 1 Na 0.00039878 0.00328394 0.00206933
43 1 Na 0.00157743 0.00126417 -0.00039578
44 1 Na 0.00284813 0.00295082 -0.00349245
45 1 Na -0.00257971 -0.00312162 0.00714379
46 1 Na -0.00400910 0.00129082 0.00136531
47 1 Na -0.00442430 0.00366082 0.00767393
48 1 Na -0.00185852 0.00447352 -0.00487562
49 1 Na 0.00695049 0.00748471 -0.00111671
50 1 Na -0.00493560 0.00041254 0.00370200
51 1 Na -0.00362615 -0.00363937 -0.00421527
52 1 Na -0.00630636 0.00223001 0.00214899
53 1 Na -0.00228971 -0.00036594 -0.00301056
54 1 Na -0.00506223 0.00618451 0.00501436
55 1 Na -0.00539701 0.00539514 -0.00279666
56 1 Na -0.00267384 0.00071101 0.00230153
57 1 Na 0.00080753 -0.00180123 0.00244549
58 1 Na -0.00239922 -0.00169143 -0.00037991
59 1 Na 0.00290954 -0.00310837 -0.00135915
60 1 Na 0.00288977 -0.00099464 -0.00091022
61 1 Na 0.00131009 -0.00633161 0.00465475
62 1 Na -0.00132084 0.00264770 -0.00447643
63 1 Na -0.00481418 -0.00573753 -0.00315761
64 1 Na -0.00334972 0.00597896 0.00290041
65 1 Na 0.00209926 -0.00086203 0.00074070
66 1 Na -0.00422138 -0.00163325 0.00014154
67 1 Na -0.00451096 0.00220267 0.00230355
68 1 Na 0.00259702 -0.00621853 0.00186662
69 1 Na -0.00098108 0.00277337 -0.00578773
70 1 Na -0.00214728 -0.00682600 0.00517570
71 1 Na -0.00603830 -0.00227101 -0.00403770
72 1 Na -0.00311094 0.00098810 0.00071010
73 1 Na -0.00303681 -0.00077579 -0.00481401
74 1 Na 0.00383368 -0.00250951 -0.00096624
75 1 Na -0.00088129 0.00181867 0.00113906
76 1 Na -0.00325954 0.00177566 -0.00145507
77 1 Na 0.00079121 0.00310872 -0.00285124
78 1 Na 0.00279313 -0.00481652 0.00342231
79 1 Na 0.00191089 -0.00246069 -0.00212166
80 1 Na -0.00553628 0.00190238 0.00058699
81 1 Na 0.00099832 0.00022435 -0.00553359
82 1 Na 0.00544465 0.00110679 0.00337737
83 1 Na 0.00344796 -0.00094381 -0.00442392
84 1 Na 0.00270886 -0.00695796 0.00140623
85 1 Na 0.00269667 -0.00185365 0.00267984
86 1 Na -0.00077780 -0.00159252 -0.00146355
87 1 Na -0.00321004 0.00303058 -0.00345025
88 1 Na 0.00205894 -0.00325736 -0.00298878
89 1 Na 0.00096010 -0.00497511 0.00394984
90 1 Na -0.00360161 -0.00264879 -0.00236282
91 1 Na 0.00464705 -0.00429809 0.00426436
92 1 Na -0.00018524 0.00452340 -0.00451112
93 1 Na -0.00193757 -0.00490892 0.00587310
94 1 Na -0.00257141 -0.00391071 0.00236774
95 1 Na 0.00388956 0.00330085 -0.00032135
96 1 Na 0.00168854 0.00415882 0.00393919
97 1 Na 0.00162568 -0.00268907 0.00468377
98 1 Na 0.00122782 -0.00549269 0.00000741
99 1 Na -0.00313368 -0.00406325 -0.00422655
100 1 Na -0.00347271 -0.00066404 0.00476806
101 1 Na 0.00569781 -0.00237512 0.00004884
102 1 Na -0.00389247 -0.00326818 -0.00181772
103 1 Na 0.00350142 0.00506580 -0.00242782
104 1 Na 0.00144511 -0.00008356 -0.00360336
105 1 Na -0.00533692 -0.00211664 -0.00477846
106 1 Na -0.00063981 -0.00087843 -0.00226163
107 1 Na -0.00176045 -0.00336744 -0.00084172
108 1 Na -0.00269635 -0.00378290 -0.00535526
109 1 Na -0.00194339 0.00569238 0.00230274
110 1 Na 0.00269284 0.00012485 -0.00517564
111 1 Na -0.00382540 -0.00109978 -0.00083099
112 1 Na -0.00164956 -0.00006939 -0.00700064
113 1 Na 0.00598586 0.00249257 0.00546618
114 1 Na 0.00137779 -0.00492599 -0.00123518
115 1 Na 0.00163659 0.00420399 -0.00039431
116 1 Na 0.00196691 -0.00244697 0.00286442
117 1 Na -0.00397513 0.00130247 -0.00326721
118 1 Na 0.00470577 0.00146982 0.00437726
119 1 Na -0.00356569 0.00576642 -0.00106249
120 1 Na -0.00151650 -0.00099640 -0.00693127
121 1 Na 0.00075337 0.00012972 -0.00334621
122 1 Na -0.00281031 0.00090520 0.00015873
123 1 Na 0.00480074 0.00027006 0.00624429
124 1 Na -0.00016958 -0.00307418 0.00398960
125 1 Na -0.00232425 0.00311336 0.00405354
126 1 Na 0.00330266 -0.00040152 0.00386782
127 1 Na 0.00052577 0.00072515 0.00480690
128 1 Na -0.00138059 0.00510614 -0.00599533
SUM OF ATOMIC FORCES -0.08102268 -0.02485300 -0.01221007 0.08562378
Centre of mass motion (COM): x = 0.0000071872
y = 0.0000054022
z = 0.0000025831
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 71
TIME [fs] = 35.500000
CONSERVED QUANTITY [hartree] = -0.603727576925E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 303.34 281.15
ENERGY DRIFT PER ATOM [K] = 0.211866588364E+03 0.456025440431E+02
POTENTIAL ENERGY[hartree] = -0.603748356826E+04 -0.603755687258E+04
KINETIC ENERGY [hartree] = 0.196557827621E+00 0.203359790590E+00
TEMPERATURE [K] = 325.816 337.091
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 4356
Total number of matrix elements: 352836
Average number of particle pairs: 69
Maximum number of particle pairs: 88
Average number of matrix element: 5514
Maximum number of matrix elements: 7128
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 4164
Percentage non-zero blocks: 50.44
Average number of blocks per CPU: 66
Maximum number of blocks per CPU: 80
Average number of matrix elements per CPU: 5281
Maximum number of matrix elements per CPU: 6490
Number of electrons: 1152
Number of occupied orbitals: 596
Number of molecular orbitals: 1076
Number of orbital functions: 1152
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:94 *
*******************************************************************************
===== Routine Calling Stack =====
7 cp_fm_cholesky_decompose
6 init_scf_run
5 qs_energies
4 qs_forces
3 velocity_verlet
2 qs_mol_dyn_low
1 CP2K
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