Hi everyone,
I am trying to run a geometry optimization of a glass using CP2K. I have
attached the input file for the same. I notice that after 8 Steps, the
output file does not update and the simulation does not write any output to
the file but is running without any error. The simulation continues to run
for the set time and then stops.
I have also attached by arch files used to Compile CP2K along with the
output file of the current simulation.
Can you kindly let me know why the output file is not getting updated even
thought the simulation is running without any error.
Thanks,
Aniruddha M Dive
PhD Student, Washington State University
Pullman, WA, 99163
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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 2017-09-29 22:01:41.532
***** ** *** *** ** PROGRAM STARTED ON r653.pvt.bridges.psc.edu
** **** ****** PROGRAM STARTED BY dive
***** ** ** ** ** PROGRAM PROCESS ID 13241
**** ** ******* ** PROGRAM STARTED IN /pylon5/tr4s83p/dive/Trial_2
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 Mon Mar 20 16:13:58 EDT 2017
CP2K| Program compiled on br006.pvt.bridges.psc.edu
CP2K| Program compiled for Bridges
CP2K| Data directory path /opt/packages/CP2K/cp2k-4.1/data
CP2K| Input file name pure_glass.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name /opt/packages/CP2K/cp2k-4.1/data/GTH_BAS
GLOBAL| Potential file name /opt/packages/CP2K/cp2k-4.1/data/GTH_POT
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name glass_initial.pdb
GLOBAL| Method name CP2K
GLOBAL| Project name 67NaPSO_cell_opt
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. SL
GLOBAL| Run type CELL_OPT
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths T
GLOBAL| Global print level MEDIUM
GLOBAL| Total number of message passing processes 144
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 v3 @ 2.30GHz
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 131734952 131734952 131734952 131734952
MEMORY| MemFree 128290040 126290196 128303572 127602479
MEMORY| Buffers 3912 3252 3912 3674
MEMORY| Cached 434336 434336 1308636 722052
MEMORY| Slab 301900 275792 313156 296289
MEMORY| SReclaimable 55580 50888 59708 55325
MEMORY| MemLikelyFree 128783868 127391800 128816052 128383530
*** 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]: 8000.000
CELL_TOP| Vector a [angstrom 20.000 0.000 0.000 |a| = 20.000
CELL_TOP| Vector b [angstrom 0.000 20.000 0.000 |b| = 20.000
CELL_TOP| Vector c [angstrom 0.000 0.000 20.000 |c| = 20.000
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
CELL| Volume [angstrom^3]: 8000.000
CELL| Vector a [angstrom]: 20.000 0.000 0.000 |a| = 20.000
CELL| Vector b [angstrom]: 0.000 20.000 0.000 |b| = 20.000
CELL| Vector c [angstrom]: 0.000 0.000 20.000 |c| = 20.000
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]: 8000.000
CELL_REF| Vector a [angstrom 20.000 0.000 0.000 |a| = 20.000
CELL_REF| Vector b [angstrom 0.000 20.000 0.000 |b| = 20.000
CELL_REF| Vector c [angstrom 0.000 0.000 20.000 |c| = 20.000
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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** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000 - 2016) **
** **
*******************************************************************************
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 NONE
DFT| XC derivatives PW
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: GAPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 5
QS| Density cutoff [a.u.]: 250.0
QS| Multi grid cutoff [a.u.]: 1) grid level 250.0
QS| 2) grid level 83.3
QS| 3) grid level 27.8
QS| 4) grid level 9.3
QS| 5) grid level 3.1
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: 1.0E-07
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-16
QS| eps_rho_gspace: 1.0E-14
QS| eps_rho_rspace: 1.0E-14
QS| eps_gvg_rspace: 1.0E-07
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 1.0E-09
QS| GAPW| eps_fit: 1.0E-04
QS| GAPW| eps_iso: 1.0E-12
QS| GAPW| eps_svd: 1.0E-08
QS| GAPW| eps_cpc: 1.0E-14
QS| GAPW| atom-r-grid: quadrature: GC_LOG
QS| GAPW| atom-s-grid: max l : 6
QS| GAPW| max_l_rho0 : 2
ATOMIC KIND INFORMATION
1. Atomic kind: NA Number of atoms: 116
Orbital Basis Set TZV2Pd-MOLOPT-SR-GTH
Number of orbital shell sets: 1
Number of orbital shells: 9
Number of primitive Cartesian functions: 7
Number of Cartesian basis functions: 25
Number of spherical basis functions: 23
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 23.518801 0.446307
11.135656 1.126345
4.647814 -0.358387
1.866708 -0.522293
0.734684 -0.398109
0.275673 0.078481
0.049895 -0.020394
1 2 3s 23.518801 -0.177693
11.135656 -0.890107
4.647814 0.462629
1.866708 -0.277615
0.734684 -0.188992
0.275673 0.011180
0.049895 0.075510
1 3 4s 23.518801 0.522780
11.135656 2.585651
4.647814 -1.049448
1.866708 -0.379466
0.734684 0.059786
0.275673 -0.238230
0.049895 0.015681
1 4 5s 23.518801 0.448360
11.135656 2.064036
4.647814 -1.115231
1.866708 0.601677
0.734684 0.009411
0.275673 0.125843
0.049895 0.023649
1 5 3px 23.518801 -3.038586
11.135656 -2.655322
4.647814 -2.595034
1.866708 -1.141775
0.734684 -0.324828
0.275673 -0.050614
0.049895 0.004375
1 5 3py 23.518801 -3.038586
11.135656 -2.655322
4.647814 -2.595034
1.866708 -1.141775
0.734684 -0.324828
0.275673 -0.050614
0.049895 0.004375
1 5 3pz 23.518801 -3.038586
11.135656 -2.655322
4.647814 -2.595034
1.866708 -1.141775
0.734684 -0.324828
0.275673 -0.050614
0.049895 0.004375
1 6 4px 23.518801 0.488062
11.135656 1.773680
4.647814 0.724548
1.866708 0.664179
0.734684 0.069168
0.275673 -0.011565
0.049895 0.031204
1 6 4py 23.518801 0.488062
11.135656 1.773680
4.647814 0.724548
1.866708 0.664179
0.734684 0.069168
0.275673 -0.011565
0.049895 0.031204
1 6 4pz 23.518801 0.488062
11.135656 1.773680
4.647814 0.724548
1.866708 0.664179
0.734684 0.069168
0.275673 -0.011565
0.049895 0.031204
1 7 5px 23.518801 -0.560868
11.135656 2.314398
4.647814 0.646558
1.866708 0.860813
0.734684 0.123424
0.275673 -0.297719
0.049895 -0.004361
1 7 5py 23.518801 -0.560868
11.135656 2.314398
4.647814 0.646558
1.866708 0.860813
0.734684 0.123424
0.275673 -0.297719
0.049895 -0.004361
1 7 5pz 23.518801 -0.560868
11.135656 2.314398
4.647814 0.646558
1.866708 0.860813
0.734684 0.123424
0.275673 -0.297719
0.049895 -0.004361
1 8 4dx2 23.518801 -13.432126
11.135656 -10.784070
4.647814 -0.166665
1.866708 0.391033
0.734684 0.085232
0.275673 0.064990
0.049895 0.006566
1 8 4dxy 23.518801 -23.265125
11.135656 -18.678557
4.647814 -0.288673
1.866708 0.677288
0.734684 0.147626
0.275673 0.112566
0.049895 0.011373
1 8 4dxz 23.518801 -23.265125
11.135656 -18.678557
4.647814 -0.288673
1.866708 0.677288
0.734684 0.147626
0.275673 0.112566
0.049895 0.011373
1 8 4dy2 23.518801 -13.432126
11.135656 -10.784070
4.647814 -0.166665
1.866708 0.391033
0.734684 0.085232
0.275673 0.064990
0.049895 0.006566
1 8 4dyz 23.518801 -23.265125
11.135656 -18.678557
4.647814 -0.288673
1.866708 0.677288
0.734684 0.147626
0.275673 0.112566
0.049895 0.011373
1 8 4dz2 23.518801 -13.432126
11.135656 -10.784070
4.647814 -0.166665
1.866708 0.391033
0.734684 0.085232
0.275673 0.064990
0.049895 0.006566
1 9 5dx2 23.518801 106.788790
11.135656 81.944233
4.647814 3.512721
1.866708 -1.395337
0.734684 0.060477
0.275673 0.009353
0.049895 0.000880
1 9 5dxy 23.518801 184.963611
11.135656 141.931575
4.647814 6.084211
1.866708 -2.416795
0.734684 0.104750
0.275673 0.016200
0.049895 0.001524
1 9 5dxz 23.518801 184.963611
11.135656 141.931575
4.647814 6.084211
1.866708 -2.416795
0.734684 0.104750
0.275673 0.016200
0.049895 0.001524
1 9 5dy2 23.518801 106.788790
11.135656 81.944233
4.647814 3.512721
1.866708 -1.395337
0.734684 0.060477
0.275673 0.009353
0.049895 0.000880
1 9 5dyz 23.518801 184.963611
11.135656 141.931575
4.647814 6.084211
1.866708 -2.416795
0.734684 0.104750
0.275673 0.016200
0.049895 0.001524
1 9 5dz2 23.518801 106.788790
11.135656 81.944233
4.647814 3.512721
1.866708 -1.395337
0.734684 0.060477
0.275673 0.009353
0.049895 0.000880
The atoms of this atomic kind are PAW atoms (GAPW):
Hard Gaussian function radius: 1.512
Rho0 radius: 1.512
Maximum GTO radius used for PAW projector construction: 24.566
GAPW Soft Basis Set TZV2Pd-MOLOPT-SR-GTH_soft
Number of orbital shell sets: 1
Number of orbital shells: 9
Number of primitive Cartesian functions: 4
Number of Cartesian basis functions: 25
Number of spherical basis functions: 23
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 1.866708 -0.522293
0.734684 -0.398109
0.275673 0.078481
0.049895 -0.020394
1 2 3s 1.866708 -0.277615
0.734684 -0.188992
0.275673 0.011180
0.049895 0.075510
1 3 4s 1.866708 -0.379466
0.734684 0.059786
0.275673 -0.238230
0.049895 0.015681
1 4 5s 1.866708 0.601677
0.734684 0.009411
0.275673 0.125843
0.049895 0.023649
1 5 3px 1.866708 -1.141775
0.734684 -0.324828
0.275673 -0.050614
0.049895 0.004375
1 5 3py 1.866708 -1.141775
0.734684 -0.324828
0.275673 -0.050614
0.049895 0.004375
1 5 3pz 1.866708 -1.141775
0.734684 -0.324828
0.275673 -0.050614
0.049895 0.004375
1 6 4px 1.866708 0.664179
0.734684 0.069168
0.275673 -0.011565
0.049895 0.031204
1 6 4py 1.866708 0.664179
0.734684 0.069168
0.275673 -0.011565
0.049895 0.031204
1 6 4pz 1.866708 0.664179
0.734684 0.069168
0.275673 -0.011565
0.049895 0.031204
1 7 5px 1.866708 0.860813
0.734684 0.123424
0.275673 -0.297719
0.049895 -0.004361
1 7 5py 1.866708 0.860813
0.734684 0.123424
0.275673 -0.297719
0.049895 -0.004361
1 7 5pz 1.866708 0.860813
0.734684 0.123424
0.275673 -0.297719
0.049895 -0.004361
1 8 4dx2 1.866708 0.391033
0.734684 0.085232
0.275673 0.064990
0.049895 0.006566
1 8 4dxy 1.866708 0.677288
0.734684 0.147626
0.275673 0.112566
0.049895 0.011373
1 8 4dxz 1.866708 0.677288
0.734684 0.147626
0.275673 0.112566
0.049895 0.011373
1 8 4dy2 1.866708 0.391033
0.734684 0.085232
0.275673 0.064990
0.049895 0.006566
1 8 4dyz 1.866708 0.677288
0.734684 0.147626
0.275673 0.112566
0.049895 0.011373
1 8 4dz2 1.866708 0.391033
0.734684 0.085232
0.275673 0.064990
0.049895 0.006566
1 9 5dx2 1.866708 -1.395337
0.734684 0.060477
0.275673 0.009353
0.049895 0.000880
1 9 5dxy 1.866708 -2.416795
0.734684 0.104750
0.275673 0.016200
0.049895 0.001524
1 9 5dxz 1.866708 -2.416795
0.734684 0.104750
0.275673 0.016200
0.049895 0.001524
1 9 5dy2 1.866708 -1.395337
0.734684 0.060477
0.275673 0.009353
0.049895 0.000880
1 9 5dyz 1.866708 -2.416795
0.734684 0.104750
0.275673 0.016200
0.049895 0.001524
1 9 5dz2 1.866708 -1.395337
0.734684 0.060477
0.275673 0.009353
0.049895 0.000880
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
2. Atomic kind: P Number of atoms: 58
Orbital Basis Set TZV2PX-MOLOPT-GTH
Number of orbital shell sets: 1
Number of orbital shells: 9
Number of primitive Cartesian functions: 6
Number of Cartesian basis functions: 34
Number of spherical basis functions: 29
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 3.338153 0.070371
1.833920 -0.349206
0.688532 -0.062221
0.372377 0.229985
0.166131 0.092364
0.075778 0.009125
1 2 3s 3.338153 -0.201073
1.833920 0.702194
0.688532 0.130768
0.372377 -0.497372
0.166131 0.102904
0.075778 0.110045
1 3 4s 3.338153 -0.239615
1.833920 0.534273
0.688532 0.203644
0.372377 0.518180
0.166131 -0.687791
0.075778 0.207560
1 4 3px 3.338153 -0.086704
1.833920 -0.124680
0.688532 0.120237
0.372377 0.175425
0.166131 0.058965
0.075778 0.011013
1 4 3py 3.338153 -0.086704
1.833920 -0.124680
0.688532 0.120237
0.372377 0.175425
0.166131 0.058965
0.075778 0.011013
1 4 3pz 3.338153 -0.086704
1.833920 -0.124680
0.688532 0.120237
0.372377 0.175425
0.166131 0.058965
0.075778 0.011013
1 5 4px 3.338153 0.044134
1.833920 0.416759
0.688532 -0.362830
0.372377 -0.135315
0.166131 0.030855
0.075778 0.054348
1 5 4py 3.338153 0.044134
1.833920 0.416759
0.688532 -0.362830
0.372377 -0.135315
0.166131 0.030855
0.075778 0.054348
1 5 4pz 3.338153 0.044134
1.833920 0.416759
0.688532 -0.362830
0.372377 -0.135315
0.166131 0.030855
0.075778 0.054348
1 6 5px 3.338153 -0.339128
1.833920 0.291650
0.688532 -0.574575
0.372377 0.570205
0.166131 0.067600
0.075778 -0.032158
1 6 5py 3.338153 -0.339128
1.833920 0.291650
0.688532 -0.574575
0.372377 0.570205
0.166131 0.067600
0.075778 -0.032158
1 6 5pz 3.338153 -0.339128
1.833920 0.291650
0.688532 -0.574575
0.372377 0.570205
0.166131 0.067600
0.075778 -0.032158
1 7 4dx2 3.338153 0.250913
1.833920 0.524236
0.688532 0.341345
0.372377 0.113132
0.166131 0.017371
0.075778 0.000431
1 7 4dxy 3.338153 0.434593
1.833920 0.908003
0.688532 0.591227
0.372377 0.195951
0.166131 0.030087
0.075778 0.000746
1 7 4dxz 3.338153 0.434593
1.833920 0.908003
0.688532 0.591227
0.372377 0.195951
0.166131 0.030087
0.075778 0.000746
1 7 4dy2 3.338153 0.250913
1.833920 0.524236
0.688532 0.341345
0.372377 0.113132
0.166131 0.017371
0.075778 0.000431
1 7 4dyz 3.338153 0.434593
1.833920 0.908003
0.688532 0.591227
0.372377 0.195951
0.166131 0.030087
0.075778 0.000746
1 7 4dz2 3.338153 0.250913
1.833920 0.524236
0.688532 0.341345
0.372377 0.113132
0.166131 0.017371
0.075778 0.000431
1 8 5dx2 3.338153 -0.425105
1.833920 -0.135276
0.688532 -0.591150
0.372377 0.334135
0.166131 0.010909
0.075778 0.005546
1 8 5dxy 3.338153 -0.736304
1.833920 -0.234305
0.688532 -1.023901
0.372377 0.578739
0.166131 0.018894
0.075778 0.009605
1 8 5dxz 3.338153 -0.736304
1.833920 -0.234305
0.688532 -1.023901
0.372377 0.578739
0.166131 0.018894
0.075778 0.009605
1 8 5dy2 3.338153 -0.425105
1.833920 -0.135276
0.688532 -0.591150
0.372377 0.334135
0.166131 0.010909
0.075778 0.005546
1 8 5dyz 3.338153 -0.736304
1.833920 -0.234305
0.688532 -1.023901
0.372377 0.578739
0.166131 0.018894
0.075778 0.009605
1 8 5dz2 3.338153 -0.425105
1.833920 -0.135276
0.688532 -0.591150
0.372377 0.334135
0.166131 0.010909
0.075778 0.005546
1 9 5fx3 3.338153 0.091079
1.833920 0.615568
0.688532 0.429739
0.372377 0.053828
0.166131 -0.001864
0.075778 0.000061
1 9 5fx2y 3.338153 0.203658
1.833920 1.376451
0.688532 0.960925
0.372377 0.120363
0.166131 -0.004168
0.075778 0.000136
1 9 5fx2z 3.338153 0.203658
1.833920 1.376451
0.688532 0.960925
0.372377 0.120363
0.166131 -0.004168
0.075778 0.000136
1 9 5fxy2 3.338153 0.203658
1.833920 1.376451
0.688532 0.960925
0.372377 0.120363
0.166131 -0.004168
0.075778 0.000136
1 9 5fxyz 3.338153 0.352746
1.833920 2.384084
0.688532 1.664371
0.372377 0.208474
0.166131 -0.007220
0.075778 0.000235
1 9 5fxz2 3.338153 0.203658
1.833920 1.376451
0.688532 0.960925
0.372377 0.120363
0.166131 -0.004168
0.075778 0.000136
1 9 5fy3 3.338153 0.091079
1.833920 0.615568
0.688532 0.429739
0.372377 0.053828
0.166131 -0.001864
0.075778 0.000061
1 9 5fy2z 3.338153 0.203658
1.833920 1.376451
0.688532 0.960925
0.372377 0.120363
0.166131 -0.004168
0.075778 0.000136
1 9 5fyz2 3.338153 0.203658
1.833920 1.376451
0.688532 0.960925
0.372377 0.120363
0.166131 -0.004168
0.075778 0.000136
1 9 5fz3 3.338153 0.091079
1.833920 0.615568
0.688532 0.429739
0.372377 0.053828
0.166131 -0.001864
0.075778 0.000061
The atoms of this atomic kind are PAW atoms (GAPW):
Hard Gaussian function radius: 1.512
Rho0 radius: 1.512
Maximum GTO radius used for PAW projector construction: 24.566
GAPW Soft Basis Set TZV2PX-MOLOPT-GTH_soft
Number of orbital shell sets: 1
Number of orbital shells: 9
Number of primitive Cartesian functions: 6
Number of Cartesian basis functions: 34
Number of spherical basis functions: 29
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 3.338153 0.070371
1.833920 -0.349206
0.688532 -0.062221
0.372377 0.229985
0.166131 0.092364
0.075778 0.009125
1 2 3s 3.338153 -0.201073
1.833920 0.702194
0.688532 0.130768
0.372377 -0.497372
0.166131 0.102904
0.075778 0.110045
1 3 4s 3.338153 -0.239615
1.833920 0.534273
0.688532 0.203644
0.372377 0.518180
0.166131 -0.687791
0.075778 0.207560
1 4 3px 3.338153 -0.086704
1.833920 -0.124680
0.688532 0.120237
0.372377 0.175425
0.166131 0.058965
0.075778 0.011013
1 4 3py 3.338153 -0.086704
1.833920 -0.124680
0.688532 0.120237
0.372377 0.175425
0.166131 0.058965
0.075778 0.011013
1 4 3pz 3.338153 -0.086704
1.833920 -0.124680
0.688532 0.120237
0.372377 0.175425
0.166131 0.058965
0.075778 0.011013
1 5 4px 3.338153 0.044134
1.833920 0.416759
0.688532 -0.362830
0.372377 -0.135315
0.166131 0.030855
0.075778 0.054348
1 5 4py 3.338153 0.044134
1.833920 0.416759
0.688532 -0.362830
0.372377 -0.135315
0.166131 0.030855
0.075778 0.054348
1 5 4pz 3.338153 0.044134
1.833920 0.416759
0.688532 -0.362830
0.372377 -0.135315
0.166131 0.030855
0.075778 0.054348
1 6 5px 3.338153 -0.339128
1.833920 0.291650
0.688532 -0.574575
0.372377 0.570205
0.166131 0.067600
0.075778 -0.032158
1 6 5py 3.338153 -0.339128
1.833920 0.291650
0.688532 -0.574575
0.372377 0.570205
0.166131 0.067600
0.075778 -0.032158
1 6 5pz 3.338153 -0.339128
1.833920 0.291650
0.688532 -0.574575
0.372377 0.570205
0.166131 0.067600
0.075778 -0.032158
1 7 4dx2 3.338153 0.250913
1.833920 0.524236
0.688532 0.341345
0.372377 0.113132
0.166131 0.017371
0.075778 0.000431
1 7 4dxy 3.338153 0.434593
1.833920 0.908003
0.688532 0.591227
0.372377 0.195951
0.166131 0.030087
0.075778 0.000746
1 7 4dxz 3.338153 0.434593
1.833920 0.908003
0.688532 0.591227
0.372377 0.195951
0.166131 0.030087
0.075778 0.000746
1 7 4dy2 3.338153 0.250913
1.833920 0.524236
0.688532 0.341345
0.372377 0.113132
0.166131 0.017371
0.075778 0.000431
1 7 4dyz 3.338153 0.434593
1.833920 0.908003
0.688532 0.591227
0.372377 0.195951
0.166131 0.030087
0.075778 0.000746
1 7 4dz2 3.338153 0.250913
1.833920 0.524236
0.688532 0.341345
0.372377 0.113132
0.166131 0.017371
0.075778 0.000431
1 8 5dx2 3.338153 -0.425105
1.833920 -0.135276
0.688532 -0.591150
0.372377 0.334135
0.166131 0.010909
0.075778 0.005546
1 8 5dxy 3.338153 -0.736304
1.833920 -0.234305
0.688532 -1.023901
0.372377 0.578739
0.166131 0.018894
0.075778 0.009605
1 8 5dxz 3.338153 -0.736304
1.833920 -0.234305
0.688532 -1.023901
0.372377 0.578739
0.166131 0.018894
0.075778 0.009605
1 8 5dy2 3.338153 -0.425105
1.833920 -0.135276
0.688532 -0.591150
0.372377 0.334135
0.166131 0.010909
0.075778 0.005546
1 8 5dyz 3.338153 -0.736304
1.833920 -0.234305
0.688532 -1.023901
0.372377 0.578739
0.166131 0.018894
0.075778 0.009605
1 8 5dz2 3.338153 -0.425105
1.833920 -0.135276
0.688532 -0.591150
0.372377 0.334135
0.166131 0.010909
0.075778 0.005546
1 9 5fx3 3.338153 0.091079
1.833920 0.615568
0.688532 0.429739
0.372377 0.053828
0.166131 -0.001864
0.075778 0.000061
1 9 5fx2y 3.338153 0.203658
1.833920 1.376451
0.688532 0.960925
0.372377 0.120363
0.166131 -0.004168
0.075778 0.000136
1 9 5fx2z 3.338153 0.203658
1.833920 1.376451
0.688532 0.960925
0.372377 0.120363
0.166131 -0.004168
0.075778 0.000136
1 9 5fxy2 3.338153 0.203658
1.833920 1.376451
0.688532 0.960925
0.372377 0.120363
0.166131 -0.004168
0.075778 0.000136
1 9 5fxyz 3.338153 0.352746
1.833920 2.384084
0.688532 1.664371
0.372377 0.208474
0.166131 -0.007220
0.075778 0.000235
1 9 5fxz2 3.338153 0.203658
1.833920 1.376451
0.688532 0.960925
0.372377 0.120363
0.166131 -0.004168
0.075778 0.000136
1 9 5fy3 3.338153 0.091079
1.833920 0.615568
0.688532 0.429739
0.372377 0.053828
0.166131 -0.001864
0.075778 0.000061
1 9 5fy2z 3.338153 0.203658
1.833920 1.376451
0.688532 0.960925
0.372377 0.120363
0.166131 -0.004168
0.075778 0.000136
1 9 5fyz2 3.338153 0.203658
1.833920 1.376451
0.688532 0.960925
0.372377 0.120363
0.166131 -0.004168
0.075778 0.000136
1 9 5fz3 3.338153 0.091079
1.833920 0.615568
0.688532 0.429739
0.372377 0.053828
0.166131 -0.001864
0.075778 0.000061
Potential information for GTH-PBE-q5
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: 2.704164
Electronic configuration (s p d ...): 2 3
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.430000 -5.875943
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.396377 11.008862 -3.470356
-3.470356 4.480210
1 0.448298 3.056064
3. Atomic kind: O Number of atoms: 84
Orbital Basis Set TZV2P-MOLOPT-GTH
Number of orbital shell sets: 1
Number of orbital shells: 8
Number of primitive Cartesian functions: 7
Number of Cartesian basis functions: 24
Number of spherical basis functions: 22
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 12.015955 -0.284499
5.108150 -0.322498
2.048398 0.148191
0.832382 0.295475
0.352316 0.150829
0.142977 0.015788
0.046761 -0.000019
1 2 3s 12.015955 0.725622
5.108150 0.644384
2.048398 -0.157350
0.832382 -0.853528
0.352316 0.146068
0.142977 0.153978
0.046761 0.000658
1 3 4s 12.015955 1.228006
5.108150 1.271453
2.048398 -0.537390
0.832382 -1.759282
0.352316 1.533697
0.142977 -0.562509
0.046761 0.081954
1 4 3px 12.015955 1.192141
5.108150 1.354170
2.048398 0.897267
0.832382 0.408839
0.352316 0.116648
0.142977 0.022184
0.046761 0.000308
1 4 3py 12.015955 1.192141
5.108150 1.354170
2.048398 0.897267
0.832382 0.408839
0.352316 0.116648
0.142977 0.022184
0.046761 0.000308
1 4 3pz 12.015955 1.192141
5.108150 1.354170
2.048398 0.897267
0.832382 0.408839
0.352316 0.116648
0.142977 0.022184
0.046761 0.000308
1 5 4px 12.015955 -1.062381
5.108150 -1.285791
2.048398 -0.727000
0.832382 -0.522764
0.352316 0.182681
0.142977 0.087560
0.046761 0.000981
1 5 4py 12.015955 -1.062381
5.108150 -1.285791
2.048398 -0.727000
0.832382 -0.522764
0.352316 0.182681
0.142977 0.087560
0.046761 0.000981
1 5 4pz 12.015955 -1.062381
5.108150 -1.285791
2.048398 -0.727000
0.832382 -0.522764
0.352316 0.182681
0.142977 0.087560
0.046761 0.000981
1 6 5px 12.015955 -0.063722
5.108150 0.363638
2.048398 0.015152
0.832382 -0.083580
0.352316 0.692078
0.142977 -0.184312
0.046761 0.007664
1 6 5py 12.015955 -0.063722
5.108150 0.363638
2.048398 0.015152
0.832382 -0.083580
0.352316 0.692078
0.142977 -0.184312
0.046761 0.007664
1 6 5pz 12.015955 -0.063722
5.108150 0.363638
2.048398 0.015152
0.832382 -0.083580
0.352316 0.692078
0.142977 -0.184312
0.046761 0.007664
1 7 4dx2 12.015955 1.125955
5.108150 1.160468
2.048398 0.999335
0.832382 0.756334
0.352316 0.048604
0.142977 0.010378
0.046761 -0.000027
1 7 4dxy 12.015955 1.950212
5.108150 2.009990
2.048398 1.730899
0.832382 1.310009
0.352316 0.084185
0.142977 0.017974
0.046761 -0.000046
1 7 4dxz 12.015955 1.950212
5.108150 2.009990
2.048398 1.730899
0.832382 1.310009
0.352316 0.084185
0.142977 0.017974
0.046761 -0.000046
1 7 4dy2 12.015955 1.125955
5.108150 1.160468
2.048398 0.999335
0.832382 0.756334
0.352316 0.048604
0.142977 0.010378
0.046761 -0.000027
1 7 4dyz 12.015955 1.950212
5.108150 2.009990
2.048398 1.730899
0.832382 1.310009
0.352316 0.084185
0.142977 0.017974
0.046761 -0.000046
1 7 4dz2 12.015955 1.125955
5.108150 1.160468
2.048398 0.999335
0.832382 0.756334
0.352316 0.048604
0.142977 0.010378
0.046761 -0.000027
1 8 5dx2 12.015955 -2.135425
5.108150 0.581743
2.048398 -1.302492
0.832382 0.098118
0.352316 0.292085
0.142977 -0.022029
0.046761 -0.003795
1 8 5dxy 12.015955 -3.698665
5.108150 1.007608
2.048398 -2.255983
0.832382 0.169945
0.352316 0.505906
0.142977 -0.038155
0.046761 -0.006574
1 8 5dxz 12.015955 -3.698665
5.108150 1.007608
2.048398 -2.255983
0.832382 0.169945
0.352316 0.505906
0.142977 -0.038155
0.046761 -0.006574
1 8 5dy2 12.015955 -2.135425
5.108150 0.581743
2.048398 -1.302492
0.832382 0.098118
0.352316 0.292085
0.142977 -0.022029
0.046761 -0.003795
1 8 5dyz 12.015955 -3.698665
5.108150 1.007608
2.048398 -2.255983
0.832382 0.169945
0.352316 0.505906
0.142977 -0.038155
0.046761 -0.006574
1 8 5dz2 12.015955 -2.135425
5.108150 0.581743
2.048398 -1.302492
0.832382 0.098118
0.352316 0.292085
0.142977 -0.022029
0.046761 -0.003795
The atoms of this atomic kind are PAW atoms (GAPW):
Hard Gaussian function radius: 1.512
Rho0 radius: 1.512
Maximum GTO radius used for PAW projector construction: 24.566
GAPW Soft Basis Set TZV2P-MOLOPT-GTH_soft
Number of orbital shell sets: 1
Number of orbital shells: 8
Number of primitive Cartesian functions: 5
Number of Cartesian basis functions: 24
Number of spherical basis functions: 22
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 2.048398 0.148191
0.832382 0.295475
0.352316 0.150829
0.142977 0.015788
0.046761 -0.000019
1 2 3s 2.048398 -0.157350
0.832382 -0.853528
0.352316 0.146068
0.142977 0.153978
0.046761 0.000658
1 3 4s 2.048398 -0.537390
0.832382 -1.759282
0.352316 1.533697
0.142977 -0.562509
0.046761 0.081954
1 4 3px 2.048398 0.897267
0.832382 0.408839
0.352316 0.116648
0.142977 0.022184
0.046761 0.000308
1 4 3py 2.048398 0.897267
0.832382 0.408839
0.352316 0.116648
0.142977 0.022184
0.046761 0.000308
1 4 3pz 2.048398 0.897267
0.832382 0.408839
0.352316 0.116648
0.142977 0.022184
0.046761 0.000308
1 5 4px 2.048398 -0.727000
0.832382 -0.522764
0.352316 0.182681
0.142977 0.087560
0.046761 0.000981
1 5 4py 2.048398 -0.727000
0.832382 -0.522764
0.352316 0.182681
0.142977 0.087560
0.046761 0.000981
1 5 4pz 2.048398 -0.727000
0.832382 -0.522764
0.352316 0.182681
0.142977 0.087560
0.046761 0.000981
1 6 5px 2.048398 0.015152
0.832382 -0.083580
0.352316 0.692078
0.142977 -0.184312
0.046761 0.007664
1 6 5py 2.048398 0.015152
0.832382 -0.083580
0.352316 0.692078
0.142977 -0.184312
0.046761 0.007664
1 6 5pz 2.048398 0.015152
0.832382 -0.083580
0.352316 0.692078
0.142977 -0.184312
0.046761 0.007664
1 7 4dx2 2.048398 0.999335
0.832382 0.756334
0.352316 0.048604
0.142977 0.010378
0.046761 -0.000027
1 7 4dxy 2.048398 1.730899
0.832382 1.310009
0.352316 0.084185
0.142977 0.017974
0.046761 -0.000046
1 7 4dxz 2.048398 1.730899
0.832382 1.310009
0.352316 0.084185
0.142977 0.017974
0.046761 -0.000046
1 7 4dy2 2.048398 0.999335
0.832382 0.756334
0.352316 0.048604
0.142977 0.010378
0.046761 -0.000027
1 7 4dyz 2.048398 1.730899
0.832382 1.310009
0.352316 0.084185
0.142977 0.017974
0.046761 -0.000046
1 7 4dz2 2.048398 0.999335
0.832382 0.756334
0.352316 0.048604
0.142977 0.010378
0.046761 -0.000027
1 8 5dx2 2.048398 -1.302492
0.832382 0.098118
0.352316 0.292085
0.142977 -0.022029
0.046761 -0.003795
1 8 5dxy 2.048398 -2.255983
0.832382 0.169945
0.352316 0.505906
0.142977 -0.038155
0.046761 -0.006574
1 8 5dxz 2.048398 -2.255983
0.832382 0.169945
0.352316 0.505906
0.142977 -0.038155
0.046761 -0.006574
1 8 5dy2 2.048398 -1.302492
0.832382 0.098118
0.352316 0.292085
0.142977 -0.022029
0.046761 -0.003795
1 8 5dyz 2.048398 -2.255983
0.832382 0.169945
0.352316 0.505906
0.142977 -0.038155
0.046761 -0.006574
1 8 5dz2 2.048398 -1.302492
0.832382 0.098118
0.352316 0.292085
0.142977 -0.022029
0.046761 -0.003795
Potential information for GTH-PBE-q6
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: 8.360253
Electronic configuration (s p d ...): 2 4
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.244554 -16.667215 2.487311
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.220956 18.337458
1 0.211332
4. Atomic kind: S Number of atoms: 119
Orbital Basis Set TZV2P-MOLOPT-GTH
Number of orbital shell sets: 1
Number of orbital shells: 8
Number of primitive Cartesian functions: 6
Number of Cartesian basis functions: 24
Number of spherical basis functions: 22
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 3.817591 0.157264
2.362752 -0.510082
0.861004 -0.067545
0.417525 0.341507
0.181514 0.065073
0.070571 0.000166
1 2 3s 3.817591 -0.204385
2.362752 0.558740
0.861004 0.301625
0.417525 -0.627222
0.181514 0.190853
0.070571 0.080605
1 3 4s 3.817591 -1.028748
2.362752 1.936036
0.861004 0.140522
0.417525 -0.138514
0.181514 0.081374
0.070571 -0.058475
1 4 3px 3.817591 -0.172386
2.362752 -0.175607
0.861004 0.224215
0.417525 0.286358
0.181514 0.049699
0.070571 0.001588
1 4 3py 3.817591 -0.172386
2.362752 -0.175607
0.861004 0.224215
0.417525 0.286358
0.181514 0.049699
0.070571 0.001588
1 4 3pz 3.817591 -0.172386
2.362752 -0.175607
0.861004 0.224215
0.417525 0.286358
0.181514 0.049699
0.070571 0.001588
1 5 4px 3.817591 0.011373
2.362752 0.235342
0.861004 -0.175793
0.417525 -0.223923
0.181514 0.115877
0.070571 0.033489
1 5 4py 3.817591 0.011373
2.362752 0.235342
0.861004 -0.175793
0.417525 -0.223923
0.181514 0.115877
0.070571 0.033489
1 5 4pz 3.817591 0.011373
2.362752 0.235342
0.861004 -0.175793
0.417525 -0.223923
0.181514 0.115877
0.070571 0.033489
1 6 5px 3.817591 -0.999910
2.362752 1.827963
0.861004 -1.566915
0.417525 0.819066
0.181514 0.069667
0.070571 -0.035715
1 6 5py 3.817591 -0.999910
2.362752 1.827963
0.861004 -1.566915
0.417525 0.819066
0.181514 0.069667
0.070571 -0.035715
1 6 5pz 3.817591 -0.999910
2.362752 1.827963
0.861004 -1.566915
0.417525 0.819066
0.181514 0.069667
0.070571 -0.035715
1 7 4dx2 3.817591 0.133631
2.362752 0.806297
0.861004 0.453606
0.417525 0.175089
0.181514 0.017666
0.070571 -0.000330
1 7 4dxy 3.817591 0.231456
2.362752 1.396548
0.861004 0.785669
0.417525 0.303263
0.181514 0.030598
0.070571 -0.000571
1 7 4dxz 3.817591 0.231456
2.362752 1.396548
0.861004 0.785669
0.417525 0.303263
0.181514 0.030598
0.070571 -0.000571
1 7 4dy2 3.817591 0.133631
2.362752 0.806297
0.861004 0.453606
0.417525 0.175089
0.181514 0.017666
0.070571 -0.000330
1 7 4dyz 3.817591 0.231456
2.362752 1.396548
0.861004 0.785669
0.417525 0.303263
0.181514 0.030598
0.070571 -0.000571
1 7 4dz2 3.817591 0.133631
2.362752 0.806297
0.861004 0.453606
0.417525 0.175089
0.181514 0.017666
0.070571 -0.000330
1 8 5dx2 3.817591 -0.996276
2.362752 0.744777
0.861004 -0.970401
0.417525 0.627373
0.181514 -0.023567
0.070571 -0.005923
1 8 5dxy 3.817591 -1.725601
2.362752 1.289991
0.861004 -1.680783
0.417525 1.086642
0.181514 -0.040820
0.070571 -0.010260
1 8 5dxz 3.817591 -1.725601
2.362752 1.289991
0.861004 -1.680783
0.417525 1.086642
0.181514 -0.040820
0.070571 -0.010260
1 8 5dy2 3.817591 -0.996276
2.362752 0.744777
0.861004 -0.970401
0.417525 0.627373
0.181514 -0.023567
0.070571 -0.005923
1 8 5dyz 3.817591 -1.725601
2.362752 1.289991
0.861004 -1.680783
0.417525 1.086642
0.181514 -0.040820
0.070571 -0.010260
1 8 5dz2 3.817591 -0.996276
2.362752 0.744777
0.861004 -0.970401
0.417525 0.627373
0.181514 -0.023567
0.070571 -0.005923
The atoms of this atomic kind are PAW atoms (GAPW):
Hard Gaussian function radius: 1.512
Rho0 radius: 1.512
Maximum GTO radius used for PAW projector construction: 24.566
GAPW Soft Basis Set TZV2P-MOLOPT-GTH_soft
Number of orbital shell sets: 1
Number of orbital shells: 8
Number of primitive Cartesian functions: 6
Number of Cartesian basis functions: 24
Number of spherical basis functions: 22
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 3.817591 0.157264
2.362752 -0.510082
0.861004 -0.067545
0.417525 0.341507
0.181514 0.065073
0.070571 0.000166
1 2 3s 3.817591 -0.204385
2.362752 0.558740
0.861004 0.301625
0.417525 -0.627222
0.181514 0.190853
0.070571 0.080605
1 3 4s 3.817591 -1.028748
2.362752 1.936036
0.861004 0.140522
0.417525 -0.138514
0.181514 0.081374
0.070571 -0.058475
1 4 3px 3.817591 -0.172386
2.362752 -0.175607
0.861004 0.224215
0.417525 0.286358
0.181514 0.049699
0.070571 0.001588
1 4 3py 3.817591 -0.172386
2.362752 -0.175607
0.861004 0.224215
0.417525 0.286358
0.181514 0.049699
0.070571 0.001588
1 4 3pz 3.817591 -0.172386
2.362752 -0.175607
0.861004 0.224215
0.417525 0.286358
0.181514 0.049699
0.070571 0.001588
1 5 4px 3.817591 0.011373
2.362752 0.235342
0.861004 -0.175793
0.417525 -0.223923
0.181514 0.115877
0.070571 0.033489
1 5 4py 3.817591 0.011373
2.362752 0.235342
0.861004 -0.175793
0.417525 -0.223923
0.181514 0.115877
0.070571 0.033489
1 5 4pz 3.817591 0.011373
2.362752 0.235342
0.861004 -0.175793
0.417525 -0.223923
0.181514 0.115877
0.070571 0.033489
1 6 5px 3.817591 -0.999910
2.362752 1.827963
0.861004 -1.566915
0.417525 0.819066
0.181514 0.069667
0.070571 -0.035715
1 6 5py 3.817591 -0.999910
2.362752 1.827963
0.861004 -1.566915
0.417525 0.819066
0.181514 0.069667
0.070571 -0.035715
1 6 5pz 3.817591 -0.999910
2.362752 1.827963
0.861004 -1.566915
0.417525 0.819066
0.181514 0.069667
0.070571 -0.035715
1 7 4dx2 3.817591 0.133631
2.362752 0.806297
0.861004 0.453606
0.417525 0.175089
0.181514 0.017666
0.070571 -0.000330
1 7 4dxy 3.817591 0.231456
2.362752 1.396548
0.861004 0.785669
0.417525 0.303263
0.181514 0.030598
0.070571 -0.000571
1 7 4dxz 3.817591 0.231456
2.362752 1.396548
0.861004 0.785669
0.417525 0.303263
0.181514 0.030598
0.070571 -0.000571
1 7 4dy2 3.817591 0.133631
2.362752 0.806297
0.861004 0.453606
0.417525 0.175089
0.181514 0.017666
0.070571 -0.000330
1 7 4dyz 3.817591 0.231456
2.362752 1.396548
0.861004 0.785669
0.417525 0.303263
0.181514 0.030598
0.070571 -0.000571
1 7 4dz2 3.817591 0.133631
2.362752 0.806297
0.861004 0.453606
0.417525 0.175089
0.181514 0.017666
0.070571 -0.000330
1 8 5dx2 3.817591 -0.996276
2.362752 0.744777
0.861004 -0.970401
0.417525 0.627373
0.181514 -0.023567
0.070571 -0.005923
1 8 5dxy 3.817591 -1.725601
2.362752 1.289991
0.861004 -1.680783
0.417525 1.086642
0.181514 -0.040820
0.070571 -0.010260
1 8 5dxz 3.817591 -1.725601
2.362752 1.289991
0.861004 -1.680783
0.417525 1.086642
0.181514 -0.040820
0.070571 -0.010260
1 8 5dy2 3.817591 -0.996276
2.362752 0.744777
0.861004 -0.970401
0.417525 0.627373
0.181514 -0.023567
0.070571 -0.005923
1 8 5dyz 3.817591 -1.725601
2.362752 1.289991
0.861004 -1.680783
0.417525 1.086642
0.181514 -0.040820
0.070571 -0.010260
1 8 5dz2 3.817591 -0.996276
2.362752 0.744777
0.861004 -0.970401
0.417525 0.627373
0.181514 -0.023567
0.070571 -0.005923
Potential information for GTH-PBE-q6
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: 2.834467
Electronic configuration (s p d ...): 2 4
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.420000 -5.986260
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.364820 13.143544 -4.241830
-4.241830 5.476180
1 0.409480 3.700891
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 4
- Atoms: 377
- Shell sets: 377
- Shells: 3190
- Primitive Cartesian functions: 2462
- Cartesian basis functions: 9744
- Spherical basis functions: 8816
Maximum angular momentum of- Orbital basis functions: 3
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 2
MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom
Atom Kind Element X Y Z Z(eff) Mass
1 1 Na 11 10.925000 17.791000 3.645000 9.00 22.9898
2 1 Na 11 0.767000 16.147000 10.680000 9.00 22.9898
3 1 Na 11 1.935000 6.243000 3.495000 9.00 22.9898
4 1 Na 11 18.922000 1.021000 2.922000 9.00 22.9898
5 1 Na 11 17.196000 6.646000 6.006000 9.00 22.9898
6 1 Na 11 13.242000 8.912000 18.947000 9.00 22.9898
7 1 Na 11 8.295000 6.511000 19.008000 9.00 22.9898
8 1 Na 11 2.805000 6.218000 10.804000 9.00 22.9898
9 1 Na 11 12.047000 13.974000 18.608000 9.00 22.9898
10 1 Na 11 17.681000 3.769000 5.314000 9.00 22.9898
11 1 Na 11 13.942000 13.227000 2.779000 9.00 22.9898
12 1 Na 11 19.173000 2.941000 13.682000 9.00 22.9898
13 1 Na 11 18.984000 13.365000 7.460000 9.00 22.9898
14 1 Na 11 14.783000 9.664000 15.841000 9.00 22.9898
15 1 Na 11 17.525000 19.061000 14.204000 9.00 22.9898
16 1 Na 11 0.905000 13.642000 6.989000 9.00 22.9898
17 1 Na 11 0.805000 12.603000 17.912000 9.00 22.9898
18 1 Na 11 4.487000 11.704000 9.795000 9.00 22.9898
19 1 Na 11 15.156000 6.583000 3.809000 9.00 22.9898
20 1 Na 11 8.429000 5.914000 12.597000 9.00 22.9898
21 1 Na 11 10.513000 1.011000 16.163000 9.00 22.9898
22 1 Na 11 12.995000 7.697000 1.014000 9.00 22.9898
23 1 Na 11 11.080000 14.405000 0.649000 9.00 22.9898
24 1 Na 11 18.491000 7.384000 9.845000 9.00 22.9898
25 1 Na 11 9.323000 11.974000 0.706000 9.00 22.9898
26 1 Na 11 15.050000 14.617000 18.965000 9.00 22.9898
27 1 Na 11 7.331000 19.041000 3.935000 9.00 22.9898
28 1 Na 11 1.914000 12.230000 3.224000 9.00 22.9898
29 1 Na 11 13.963000 12.287000 11.989000 9.00 22.9898
30 1 Na 11 14.423000 18.813000 3.582000 9.00 22.9898
31 1 Na 11 5.106000 3.066000 7.470000 9.00 22.9898
32 1 Na 11 3.821000 12.853000 6.711000 9.00 22.9898
33 1 Na 11 5.791000 8.618000 14.473000 9.00 22.9898
34 1 Na 11 0.870000 3.502000 4.082000 9.00 22.9898
35 1 Na 11 5.943000 10.809000 6.152000 9.00 22.9898
36 1 Na 11 13.125000 19.042000 0.841000 9.00 22.9898
37 1 Na 11 3.631000 15.867000 11.526000 9.00 22.9898
38 1 Na 11 8.872000 6.098000 5.525000 9.00 22.9898
39 1 Na 11 18.180000 0.859000 5.823000 9.00 22.9898
40 1 Na 11 0.865000 3.147000 7.061000 9.00 22.9898
41 1 Na 11 3.147000 1.172000 18.397000 9.00 22.9898
42 1 Na 11 2.171000 13.519000 10.360000 9.00 22.9898
43 1 Na 11 10.221000 7.246000 3.108000 9.00 22.9898
44 1 Na 11 10.187000 4.716000 7.834000 9.00 22.9898
45 1 Na 11 8.050000 2.613000 7.819000 9.00 22.9898
46 1 Na 11 11.636000 5.511000 12.733000 9.00 22.9898
47 1 Na 11 10.143000 4.015000 18.893000 9.00 22.9898
48 1 Na 11 9.725000 9.143000 18.852000 9.00 22.9898
49 1 Na 11 2.836000 9.044000 14.215000 9.00 22.9898
50 1 Na 11 3.112000 19.078000 11.796000 9.00 22.9898
51 1 Na 11 15.432000 1.998000 6.212000 9.00 22.9898
52 1 Na 11 18.948000 13.062000 10.442000 9.00 22.9898
53 1 Na 11 0.906000 7.467000 0.852000 9.00 22.9898
54 1 Na 11 10.886000 8.106000 11.211000 9.00 22.9898
55 1 Na 11 0.867000 10.924000 5.720000 9.00 22.9898
56 1 Na 11 0.604000 4.386000 9.922000 9.00 22.9898
57 1 Na 11 2.560000 14.789000 18.972000 9.00 22.9898
58 1 Na 11 0.861000 11.286000 8.844000 9.00 22.9898
59 1 Na 11 6.021000 12.120000 18.878000 9.00 22.9898
60 1 Na 11 14.666000 9.659000 9.972000 9.00 22.9898
61 1 Na 11 12.005000 14.727000 10.597000 9.00 22.9898
62 1 Na 11 16.262000 5.906000 0.784000 9.00 22.9898
63 1 Na 11 7.449000 12.712000 16.307000 9.00 22.9898
64 1 Na 11 13.733000 7.180000 11.380000 9.00 22.9898
65 1 Na 11 14.784000 16.931000 11.862000 9.00 22.9898
66 1 Na 11 11.968000 7.035000 8.497000 9.00 22.9898
67 1 Na 11 2.968000 10.823000 19.008000 9.00 22.9898
68 1 Na 11 14.085000 11.784000 19.028000 9.00 22.9898
69 1 Na 11 0.693000 19.073000 10.030000 9.00 22.9898
70 1 Na 11 18.908000 15.676000 5.556000 9.00 22.9898
71 1 Na 11 6.498000 13.068000 8.044000 9.00 22.9898
72 1 Na 11 10.907000 3.877000 15.140000 9.00 22.9898
73 1 Na 11 10.482000 14.496000 16.027000 9.00 22.9898
74 1 Na 11 11.780000 13.756000 13.426000 9.00 22.9898
75 1 Na 11 9.158000 15.574000 10.189000 9.00 22.9898
76 1 Na 11 2.958000 1.001000 7.118000 9.00 22.9898
77 1 Na 11 18.565000 3.160000 0.849000 9.00 22.9898
78 1 Na 11 6.901000 0.848000 15.061000 9.00 22.9898
79 1 Na 11 12.877000 6.305000 5.735000 9.00 22.9898
80 1 Na 11 10.072000 4.642000 1.431000 9.00 22.9898
81 1 Na 11 10.140000 19.158000 1.093000 9.00 22.9898
82 1 Na 11 8.905000 16.466000 0.631000 9.00 22.9898
83 1 Na 11 18.998000 8.811000 7.028000 9.00 22.9898
84 1 Na 11 6.955000 5.413000 7.720000 9.00 22.9898
85 1 Na 11 0.877000 1.072000 9.277000 9.00 22.9898
86 1 Na 11 5.080000 9.906000 17.086000 9.00 22.9898
87 1 Na 11 2.428000 10.519000 0.817000 9.00 22.9898
88 1 Na 11 0.819000 1.141000 2.232000 9.00 22.9898
89 1 Na 11 5.401000 18.157000 9.918000 9.00 22.9898
90 1 Na 11 13.599000 2.722000 18.864000 9.00 22.9898
91 1 Na 11 8.163000 2.595000 17.145000 9.00 22.9898
92 1 Na 11 1.039000 3.246000 18.897000 9.00 22.9898
93 1 Na 11 16.088000 17.511000 5.882000 9.00 22.9898
94 1 Na 11 3.390000 3.288000 9.920000 9.00 22.9898
95 1 Na 11 11.185000 1.934000 0.781000 9.00 22.9898
96 1 Na 11 0.865000 17.240000 18.628000 9.00 22.9898
97 1 Na 11 3.814000 12.878000 16.996000 9.00 22.9898
98 1 Na 11 3.707000 9.067000 11.052000 9.00 22.9898
99 1 Na 11 9.322000 13.989000 7.651000 9.00 22.9898
100 1 Na 11 12.299000 11.671000 0.811000 9.00 22.9898
101 1 Na 11 18.945000 11.270000 5.314000 9.00 22.9898
102 1 Na 11 1.849000 1.045000 13.027000 9.00 22.9898
103 1 Na 11 13.646000 3.207000 12.497000 9.00 22.9898
104 1 Na 11 10.301000 9.150000 0.792000 9.00 22.9898
105 1 Na 11 18.923000 0.967000 8.726000 9.00 22.9898
106 1 Na 11 15.390000 13.732000 14.196000 9.00 22.9898
107 1 Na 11 1.960000 9.242000 3.489000 9.00 22.9898
108 1 Na 11 5.580000 6.533000 11.895000 9.00 22.9898
109 1 Na 11 7.765000 8.800000 4.870000 9.00 22.9898
110 1 Na 11 13.754000 17.453000 9.102000 9.00 22.9898
111 1 Na 11 18.680000 13.891000 3.157000 9.00 22.9898
112 1 Na 11 18.162000 10.340000 9.466000 9.00 22.9898
113 1 Na 11 6.177000 15.263000 10.060000 9.00 22.9898
114 1 Na 11 0.909000 8.561000 10.096000 9.00 22.9898
115 1 Na 11 0.505000 14.683000 4.209000 9.00 22.9898
116 1 Na 11 7.211000 5.188000 0.726000 9.00 22.9898
117 2 P 15 0.795000 17.871000 6.123000 5.00 30.9738
118 3 O 8 0.809000 19.070000 5.138000 6.00 15.9994
119 3 O 8 1.792000 17.324000 4.811000 6.00 15.9994
120 3 O 8 2.397000 17.550000 6.731000 6.00 15.9994
121 3 O 8 1.309000 19.212000 7.100000 6.00 15.9994
122 2 P 15 2.209000 16.208000 7.829000 5.00 30.9738
123 3 O 8 2.764000 17.309000 8.771000 6.00 15.9994
124 3 O 8 3.402000 15.821000 6.629000 6.00 15.9994
125 3 O 8 3.589000 15.435000 8.540000 6.00 15.9994
126 2 P 15 6.030000 17.149000 12.917000 5.00 30.9738
127 3 O 8 4.774000 17.524000 13.748000 6.00 15.9994
128 3 O 8 5.935000 18.878000 12.777000 6.00 15.9994
129 3 O 8 7.466000 17.850000 13.615000 6.00 15.9994
130 3 O 8 6.318000 16.421000 14.467000 6.00 15.9994
131 2 P 15 8.776000 17.321000 12.592000 5.00 30.9738
132 3 O 8 9.180000 16.711000 13.960000 6.00 15.9994
133 3 O 8 8.785000 19.052000 12.709000 6.00 15.9994
134 3 O 8 10.385000 17.928000 12.816000 6.00 15.9994
135 2 P 15 13.402000 5.376000 17.482000 5.00 30.9738
136 3 O 8 11.996000 6.013000 17.639000 6.00 15.9994
137 3 O 8 13.315000 6.527000 16.185000 6.00 15.9994
138 3 O 8 14.651000 6.573000 17.707000 6.00 15.9994
139 3 O 8 13.370000 5.926000 19.130000 6.00 15.9994
140 2 P 15 16.153000 5.704000 17.526000 5.00 30.9738
141 3 O 8 16.270000 6.236000 18.980000 6.00 15.9994
142 3 O 8 16.114000 7.045000 16.425000 6.00 15.9994
143 3 O 8 17.671000 6.542000 17.501000 6.00 15.9994
144 2 P 15 12.955000 3.750000 2.383000 5.00 30.9738
145 3 O 8 12.710000 5.245000 2.718000 6.00 15.9994
146 3 O 8 13.572000 4.597000 0.998000 6.00 15.9994
147 3 O 8 14.661000 3.421000 2.236000 6.00 15.9994
148 3 O 8 13.708000 3.963000 3.933000 6.00 15.9994
149 2 P 15 14.768000 1.715000 1.887000 5.00 30.9738
150 3 O 8 15.551000 1.812000 3.224000 6.00 15.9994
151 3 O 8 15.604000 2.618000 0.663000 6.00 15.9994
152 3 O 8 16.287000 0.978000 1.489000 6.00 15.9994
153 2 P 15 13.220000 8.874000 3.829000 5.00 30.9738
154 3 O 8 12.154000 9.715000 3.079000 6.00 15.9994
155 3 O 8 14.093000 10.278000 3.296000 6.00 15.9994
156 3 O 8 13.814000 9.731000 5.227000 6.00 15.9994
157 3 O 8 11.931000 9.042000 4.980000 6.00 15.9994
158 2 P 15 14.972000 8.654000 5.964000 5.00 30.9738
159 3 O 8 13.927000 8.819000 7.100000 6.00 15.9994
160 3 O 8 15.719000 10.187000 5.642000 6.00 15.9994
161 3 O 8 15.947000 9.172000 7.302000 6.00 15.9994
162 2 P 15 14.900000 12.429000 8.844000 5.00 30.9738
163 3 O 8 16.071000 12.452000 9.862000 6.00 15.9994
164 3 O 8 14.741000 13.968000 9.632000 6.00 15.9994
165 3 O 8 15.089000 13.691000 7.656000 6.00 15.9994
166 3 O 8 16.304000 12.092000 7.879000 6.00 15.9994
167 2 P 15 13.724000 13.517000 6.584000 5.00 30.9738
168 3 O 8 14.915000 13.303000 5.613000 6.00 15.9994
169 3 O 8 13.775000 15.135000 7.211000 6.00 15.9994
170 3 O 8 13.411000 14.685000 5.339000 6.00 15.9994
171 2 P 15 2.151000 6.763000 6.586000 5.00 30.9738
172 3 O 8 0.729000 6.213000 6.876000 6.00 15.9994
173 3 O 8 1.206000 8.186000 6.896000 6.00 15.9994
174 3 O 8 2.799000 7.573000 7.988000 6.00 15.9994
175 3 O 8 2.400000 5.597000 7.849000 6.00 15.9994
176 2 P 15 4.391000 8.105000 7.513000 5.00 30.9738
177 3 O 8 4.716000 7.160000 8.700000 6.00 15.9994
178 3 O 8 3.468000 9.457000 8.089000 6.00 15.9994
179 3 O 8 5.341000 9.117000 8.552000 6.00 15.9994
180 2 P 15 8.205000 14.772000 4.985000 5.00 30.9738
181 3 O 8 6.824000 14.968000 4.306000 6.00 15.9994
182 3 O 8 7.415000 13.241000 5.195000 6.00 15.9994
183 3 O 8 9.131000 13.544000 4.162000 6.00 15.9994
184 3 O 8 8.596000 15.332000 3.388000 6.00 15.9994
185 2 P 15 10.647000 13.463000 5.020000 5.00 30.9738
186 3 O 8 11.113000 13.866000 3.596000 6.00 15.9994
187 3 O 8 9.920000 11.889000 4.965000 6.00 15.9994
188 3 O 8 11.820000 12.241000 4.647000 6.00 15.9994
189 2 P 15 7.743000 13.117000 13.193000 5.00 30.9738
190 3 O 8 7.664000 14.535000 12.569000 6.00 15.9994
191 3 O 8 6.145000 13.190000 12.518000 6.00 15.9994
192 3 O 8 7.597000 11.890000 11.963000 6.00 15.9994
193 3 O 8 9.128000 13.195000 12.148000 6.00 15.9994
194 2 P 15 7.728000 10.373000 12.813000 5.00 30.9738
195 3 O 8 8.938000 10.297000 11.844000 6.00 15.9994
196 3 O 8 6.256000 10.405000 11.895000 6.00 15.9994
197 3 O 8 7.463000 8.866000 11.997000 6.00 15.9994
198 2 P 15 17.325000 7.590000 12.714000 5.00 30.9738
199 3 O 8 17.178000 6.379000 13.672000 6.00 15.9994
200 3 O 8 15.781000 7.839000 13.469000 6.00 15.9994
201 3 O 8 17.372000 9.086000 13.609000 6.00 15.9994
202 3 O 8 18.774000 7.632000 13.671000 6.00 15.9994
203 2 P 15 17.563000 10.333000 12.404000 5.00 30.9738
204 3 O 8 18.844000 10.523000 13.260000 6.00 15.9994
205 3 O 8 16.166000 10.667000 13.378000 6.00 15.9994
206 3 O 8 17.484000 12.011000 12.836000 6.00 15.9994
207 2 P 15 6.370000 3.986000 15.107000 5.00 30.9738
208 3 O 8 5.773000 3.996000 13.675000 6.00 15.9994
209 3 O 8 6.302000 5.671000 14.693000 6.00 15.9994
210 3 O 8 5.307000 4.797000 16.226000 6.00 15.9994
211 3 O 8 4.902000 3.071000 15.257000 6.00 15.9994
212 2 P 15 6.099000 4.678000 17.776000 5.00 30.9738
213 3 O 8 4.768000 3.928000 18.045000 6.00 15.9994
214 3 O 8 5.760000 6.342000 17.416000 6.00 15.9994
215 3 O 8 5.473000 5.508000 19.165000 6.00 15.9994
216 2 P 15 11.449000 10.930000 9.032000 5.00 30.9738
217 3 O 8 11.906000 12.378000 8.716000 6.00 15.9994
218 3 O 8 10.159000 11.920000 9.643000 6.00 15.9994
219 3 O 8 9.985000 10.540000 8.169000 6.00 15.9994
220 3 O 8 11.787000 10.902000 7.329000 6.00 15.9994
221 2 P 15 9.621000 8.892000 8.607000 5.00 30.9738
222 3 O 8 9.801000 8.776000 7.070000 6.00 15.9994
223 3 O 8 8.256000 9.905000 8.953000 6.00 15.9994
224 3 O 8 8.139000 8.141000 8.109000 6.00 15.9994
225 2 P 15 15.039000 1.987000 15.239000 5.00 30.9738
226 4 S 16 15.755000 1.442000 17.217000 6.00 32.0650
227 2 P 15 17.843000 1.989000 16.960000 5.00 30.9738
228 4 S 16 16.416000 1.771000 13.588000 6.00 32.0650
229 4 S 16 13.200000 0.951000 14.796000 6.00 32.0650
230 4 S 16 18.804000 2.119000 18.886000 6.00 32.0650
231 4 S 16 18.977000 0.694000 15.658000 6.00 32.0650
232 4 S 16 17.946000 3.636000 16.322000 6.00 32.0650
233 4 S 16 14.579000 3.693000 15.304000 6.00 32.0650
234 2 P 15 1.776000 15.022000 14.156000 5.00 30.9738
235 4 S 16 0.612000 13.667000 12.918000 6.00 32.0650
236 2 P 15 1.618000 11.813000 13.445000 5.00 30.9738
237 4 S 16 3.851000 14.527000 14.493000 6.00 32.0650
238 4 S 16 1.617000 17.040000 13.412000 6.00 32.0650
239 4 S 16 0.406000 10.133000 12.846000 6.00 32.0650
240 4 S 16 3.616000 11.598000 12.658000 6.00 32.0650
241 4 S 16 1.702000 11.670000 15.206000 6.00 32.0650
242 4 S 16 0.996000 15.074000 15.743000 6.00 32.0650
243 2 P 15 6.235000 1.662000 10.916000 5.00 30.9738
244 4 S 16 8.165000 0.664000 10.944000 6.00 32.0650
245 2 P 15 9.319000 2.234000 11.909000 5.00 30.9738
246 4 S 16 6.229000 3.813000 10.720000 6.00 32.0650
247 4 S 16 4.962000 0.787000 9.411000 6.00 32.0650
248 4 S 16 11.186000 1.428000 12.627000 6.00 32.0650
249 4 S 16 9.690000 3.979000 10.693000 6.00 32.0650
250 4 S 16 8.487000 2.756000 13.381000 6.00 32.0650
251 4 S 16 5.432000 1.283000 12.446000 6.00 32.0650
252 2 P 15 11.906000 1.693000 7.551000 5.00 30.9738
253 4 S 16 10.167000 0.988000 6.454000 6.00 32.0650
254 2 P 15 10.684000 1.782000 4.497000 5.00 30.9738
255 4 S 16 12.794000 3.557000 6.916000 6.00 32.0650
256 4 S 16 11.477000 1.771000 9.664000 6.00 32.0650
257 4 S 16 9.478000 0.829000 2.984000 6.00 32.0650
258 4 S 16 10.540000 3.927000 4.311000 6.00 32.0650
259 4 S 16 12.337000 1.303000 4.087000 6.00 32.0650
260 4 S 16 13.155000 0.450000 7.400000 6.00 32.0650
261 2 P 15 17.379000 11.096000 17.610000 5.00 30.9738
262 4 S 16 16.032000 12.656000 16.921000 6.00 32.0650
263 2 P 15 17.436000 14.315000 16.931000 5.00 30.9738
264 4 S 16 18.954000 11.673000 18.972000 6.00 32.0650
265 4 S 16 16.259000 9.453000 18.444000 6.00 32.0650
266 4 S 16 16.634000 15.953000 15.779000 6.00 32.0650
267 4 S 16 18.023000 15.009000 18.888000 6.00 32.0650
268 4 S 16 18.899000 13.853000 16.049000 6.00 32.0650
269 4 S 16 18.162000 10.415000 16.178000 6.00 32.0650
270 2 P 15 12.978000 18.230000 14.457000 5.00 30.9738
271 4 S 16 14.894000 18.376000 15.473000 6.00 32.0650
272 2 P 15 14.211000 17.972000 17.497000 5.00 30.9738
273 4 S 16 11.221000 18.835000 15.557000 6.00 32.0650
274 4 S 16 13.051000 19.268000 12.568000 6.00 32.0650
275 4 S 16 15.897000 17.478000 18.748000 6.00 32.0650
276 4 S 16 13.056000 19.550000 18.408000 6.00 32.0650
277 4 S 16 13.232000 16.498000 17.503000 6.00 32.0650
278 4 S 16 12.751000 16.532000 14.019000 6.00 32.0650
279 2 P 15 11.747000 10.781000 15.281000 5.00 30.9738
280 4 S 16 11.579000 8.959000 16.454000 6.00 32.0650
281 2 P 15 9.651000 8.282000 15.714000 5.00 30.9738
282 4 S 16 9.919000 11.822000 14.795000 6.00 32.0650
283 4 S 16 13.140000 12.142000 16.207000 6.00 32.0650
284 4 S 16 9.364000 6.207000 16.225000 6.00 32.0650
285 4 S 16 7.956000 9.444000 16.374000 6.00 32.0650
286 4 S 16 9.666000 8.286000 13.945000 6.00 32.0650
287 4 S 16 12.513000 10.342000 13.748000 6.00 32.0650
288 2 P 15 2.979000 15.142000 1.617000 5.00 30.9738
289 4 S 16 3.242000 17.048000 0.607000 6.00 32.0650
290 2 P 15 4.904000 17.805000 1.786000 5.00 30.9738
291 4 S 16 3.433000 15.064000 3.728000 6.00 32.0650
292 4 S 16 0.994000 14.376000 1.268000 6.00 32.0650
293 4 S 16 5.838000 19.452000 0.753000 6.00 32.0650
294 4 S 16 4.409000 18.387000 3.804000 6.00 32.0650
295 4 S 16 6.176000 16.577000 1.864000 6.00 32.0650
296 4 S 16 4.047000 13.980000 0.819000 6.00 32.0650
297 2 P 15 17.756000 4.399000 10.660000 5.00 30.9738
298 4 S 16 15.797000 5.005000 11.381000 6.00 32.0650
299 2 P 15 14.655000 4.594000 9.577000 5.00 30.9738
300 4 S 16 18.178000 4.692000 8.561000 6.00 32.0650
301 4 S 16 19.307000 5.310000 11.850000 6.00 32.0650
302 4 S 16 12.551000 4.542000 10.046000 6.00 32.0650
303 4 S 16 15.011000 5.950000 7.937000 6.00 32.0650
304 4 S 16 15.007000 2.952000 9.020000 6.00 32.0650
305 4 S 16 17.914000 2.667000 10.979000 6.00 32.0650
306 2 P 15 4.466000 1.695000 2.307000 5.00 30.9738
307 4 S 16 4.875000 3.806000 1.996000 6.00 32.0650
308 2 P 15 5.235000 4.368000 4.065000 5.00 30.9738
309 4 S 16 3.517000 1.129000 4.163000 6.00 32.0650
310 4 S 16 3.350000 0.895000 0.643000 6.00 32.0650
311 4 S 16 6.221000 6.284000 4.137000 6.00 32.0650
312 4 S 16 3.485000 4.392000 5.327000 6.00 32.0650
313 4 S 16 6.413000 3.257000 4.779000 6.00 32.0650
314 4 S 16 6.018000 0.850000 2.244000 6.00 32.0650
315 2 P 15 5.304000 8.792000 1.909000 5.00 30.9738
316 4 S 16 5.419000 10.631000 0.757000 6.00 32.0650
317 2 P 15 6.216000 11.928000 2.309000 5.00 30.9738
318 4 S 16 4.896000 8.966000 4.023000 6.00 32.0650
319 4 S 16 3.900000 7.427000 1.004000 6.00 32.0650
320 4 S 16 6.999000 13.729000 1.420000 6.00 32.0650
321 4 S 16 4.831000 12.427000 3.887000 6.00 32.0650
322 4 S 16 7.634000 11.165000 3.042000 6.00 32.0650
323 4 S 16 6.869000 7.982000 1.752000 6.00 32.0650
324 2 P 15 15.207000 16.023000 1.969000 5.00 30.9738
325 4 S 16 15.885000 17.911000 1.131000 6.00 32.0650
326 2 P 15 17.957000 17.821000 1.784000 5.00 30.9738
327 4 S 16 16.137000 15.357000 3.801000 6.00 32.0650
328 4 S 16 13.063000 16.033000 2.199000 6.00 32.0650
329 4 S 16 19.129000 19.257000 0.682000 6.00 32.0650
330 4 S 16 18.263000 18.090000 3.903000 6.00 32.0650
331 4 S 16 18.652000 16.261000 1.321000 6.00 32.0650
332 4 S 16 15.514000 14.776000 0.753000 6.00 32.0650
333 2 P 15 7.858000 18.074000 7.586000 5.00 30.9738
334 4 S 16 9.359000 18.546000 6.086000 6.00 32.0650
335 2 P 15 11.132000 18.086000 7.257000 5.00 30.9738
336 4 S 16 8.377000 18.419000 9.655000 6.00 32.0650
337 4 S 16 6.000000 19.066000 7.124000 6.00 32.0650
338 4 S 16 12.837000 17.895000 5.950000 6.00 32.0650
339 4 S 16 11.572000 19.482000 8.842000 6.00 32.0650
340 4 S 16 10.963000 16.476000 7.973000 6.00 32.0650
341 4 S 16 7.490000 16.351000 7.429000 6.00 32.0650
342 2 P 15 8.249000 17.465000 18.233000 5.00 30.9738
343 4 S 16 7.224000 18.377000 16.548000 6.00 32.0650
344 2 P 15 5.178000 17.981000 17.169000 5.00 30.9738
345 4 S 16 7.306000 15.760000 19.166000 6.00 32.0650
346 4 S 16 10.280000 16.976000 17.699000 6.00 32.0650
347 4 S 16 3.822000 19.215000 16.034000 6.00 32.0650
348 4 S 16 4.567000 15.915000 17.050000 6.00 32.0650
349 4 S 16 4.954000 18.526000 18.837000 6.00 32.0650
350 4 S 16 8.408000 18.710000 19.480000 6.00 32.0650
351 2 P 15 1.847000 5.295000 14.574000 5.00 30.9738
352 4 S 16 0.652000 7.089000 14.852000 6.00 32.0650
353 2 P 15 1.354000 7.632000 16.837000 5.00 30.9738
354 4 S 16 2.315000 4.129000 16.331000 6.00 32.0650
355 4 S 16 0.957000 4.028000 13.072000 6.00 32.0650
356 4 S 16 0.817000 9.676000 17.264000 6.00 32.0650
357 4 S 16 0.679000 6.345000 18.433000 6.00 32.0650
358 4 S 16 3.123000 7.646000 16.852000 6.00 32.0650
359 4 S 16 3.387000 5.801000 13.868000 6.00 32.0650
360 2 P 15 16.810000 10.738000 1.622000 5.00 30.9738
361 4 S 16 16.224000 8.670000 1.947000 6.00 32.0650
362 2 P 15 18.198000 7.834000 2.308000 5.00 30.9738
363 4 S 16 18.739000 11.094000 0.717000 6.00 32.0650
364 4 S 16 15.281000 11.786000 0.520000 6.00 32.0650
365 4 S 16 18.008000 5.890000 3.221000 6.00 32.0650
366 4 S 16 19.474000 7.712000 0.572000 6.00 32.0650
367 4 S 16 19.030000 8.800000 3.536000 6.00 32.0650
368 4 S 16 16.832000 11.526000 3.205000 6.00 32.0650
369 2 P 15 17.304000 17.950000 9.165000 5.00 30.9738
370 4 S 16 17.398000 18.281000 11.311000 6.00 32.0650
371 2 P 15 18.169000 16.334000 11.898000 5.00 30.9738
372 4 S 16 16.883000 15.943000 8.485000 6.00 32.0650
373 4 S 16 15.924000 19.335000 8.253000 6.00 32.0650
374 4 S 16 18.930000 16.431000 13.913000 6.00 32.0650
375 4 S 16 16.770000 14.701000 11.717000 6.00 32.0650
376 4 S 16 19.594000 15.948000 10.923000 6.00 32.0650
377 4 S 16 18.881000 18.398000 8.501000 6.00 32.0650
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 30
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 5.00E-05
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
--------------------------------------------------------
Outer loop SCF in use
No variables optimised in outer loop
eps_scf 4.50E-05
max_scf 200
No outer loop optimization
step_size 5.00E-01
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 144 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 250.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -135 134 Points: 270
PW_GRID| Bounds 2 -135 134 Points: 270
PW_GRID| Bounds 3 -135 134 Points: 270
PW_GRID| Volume element (a.u.^3) 0.2743E-02 Volume (a.u.^3) 53986.6767
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 136687.5 136890 136620
PW_GRID| G-Rays 506.2 507 506
PW_GRID| Real Space Points 136687.5 145800 72900
PW_GRID| Information for grid number 2
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 144 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 83.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -80 79 Points: 160
PW_GRID| Bounds 2 -80 79 Points: 160
PW_GRID| Bounds 3 -80 79 Points: 160
PW_GRID| Volume element (a.u.^3) 0.1318E-01 Volume (a.u.^3) 53986.6767
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 28444.4 28800 28160
PW_GRID| G-Rays 177.8 180 176
PW_GRID| Real Space Points 28444.4 51200 25600
PW_GRID| Information for grid number 3
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 27.8
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -45 44 Points: 90
PW_GRID| Bounds 2 -45 44 Points: 90
PW_GRID| Bounds 3 -45 44 Points: 90
PW_GRID| Volume element (a.u.^3) 0.7406E-01 Volume (a.u.^3) 53986.6767
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 5062.5 5220 4950
PW_GRID| G-Rays 56.2 58 55
PW_GRID| Real Space Points 5062.5 5760 4410
PW_GRID| Information for grid number 4
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 9.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -27 26 Points: 54
PW_GRID| Bounds 2 -27 26 Points: 54
PW_GRID| Bounds 3 -27 26 Points: 54
PW_GRID| Volume element (a.u.^3) 0.3429 Volume (a.u.^3) 53986.6767
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 1093.5 1188 1026
PW_GRID| G-Rays 20.2 22 19
PW_GRID| Real Space Points 1093.5 1350 864
PW_GRID| Information for grid number 5
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 3.1
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -15 14 Points: 30
PW_GRID| Bounds 2 -15 14 Points: 30
PW_GRID| Bounds 3 -15 14 Points: 30
PW_GRID| Volume element (a.u.^3) 2.000 Volume (a.u.^3) 53986.6767
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 187.5 210 150
PW_GRID| G-Rays 6.2 7 5
PW_GRID| Real Space Points 187.5 270 120
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -135 134 Points: 270
RS_GRID| Bounds 2 -135 134 Points: 270
RS_GRID| Bounds 3 -135 134 Points: 270
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 28
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 28
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 28
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 123.5 124 123
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 101.0 101 101
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 101.0 101 101
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -80 79 Points: 160
RS_GRID| Bounds 2 -80 79 Points: 160
RS_GRID| Bounds 3 -80 79 Points: 160
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 27
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 27
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 27
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 94.0 94 94
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 80.7 81 80
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 80.7 81 80
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -45 44 Points: 90
RS_GRID| Bounds 2 -45 44 Points: 90
RS_GRID| Bounds 3 -45 44 Points: 90
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -27 26 Points: 54
RS_GRID| Bounds 2 -27 26 Points: 54
RS_GRID| Bounds 3 -27 26 Points: 54
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 5
RS_GRID| Bounds 1 -15 14 Points: 30
RS_GRID| Bounds 2 -15 14 Points: 30
RS_GRID| Bounds 3 -15 14 Points: 30
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 32 -1
1 31 -1
2 32 -1
3 31 -1
4 31 -1
5 31 -1
6 32 -1
7 31 -1
8 31 -1
9 32 -1
10 32 -1
11 31 -1
Sum 377 -1
DISTRIBUTION OF THE PARTICLES (COLUMNS)
Process col Number of particles Number of matrix columns
0 32 -1
1 31 -1
2 32 -1
3 31 -1
4 31 -1
5 31 -1
6 32 -1
7 31 -1
8 31 -1
9 32 -1
10 32 -1
11 31 -1
Sum 377 -1
*******************************************************************************
*** STARTING CELL OPTIMIZATION ***
*** BFGS ***
*******************************************************************************
CELL| Volume [angstrom^3]: 8000.000
CELL| Vector a [angstrom]: 20.000 0.000 0.000 |a| = 20.000
CELL| Vector b [angstrom]: 0.000 20.000 0.000 |b| = 20.000
CELL| Vector c [angstrom]: 0.000 0.000 20.000 |c| = 20.000
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
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 223957
Total number of matrix elements: 120812433
Average number of particle pairs: 1556
Maximum number of particle pairs: 1688
Average number of matrix element: 838976
Maximum number of matrix elements: 907745
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 71212
Percentage non-zero blocks: 99.94
Average number of blocks per CPU: 495
Maximum number of blocks per CPU: 534
Average number of matrix elements per CPU: 270425
Maximum number of matrix elements per CPU: 292167
Number of electrons: 2552
Number of occupied orbitals: 1276
Number of molecular orbitals: 1276
Number of orbital functions: 8816
Number of independent orbital functions: 8816
Extrapolation method: initial_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 2.26436 -45.949400104680
2 2.58425 -46.181299921194
3 0.132712 -46.930192392765
4 0.751132E-02 -46.932176655860
5 0.538951E-04 -46.932183565693
6 0.242758E-05 -46.932183566058
7 0.581890E-06 -46.932183566059
Energy components [Hartree] Total Energy :: -46.932183566059
Band Energy :: -10.367734800861
Kinetic Energy :: 36.952507618863
Potential Energy :: -83.884691184922
Virial (-V/T) :: 2.270067624371
Core Energy :: -78.815029274904
XC Energy :: -6.837771786585
Coulomb Energy :: 38.720617495431
Total Pseudopotential Energy :: -115.798731623870
Local Pseudopotential Energy :: -109.881514522252
Nonlocal Pseudopotential Energy :: -5.917217101618
Confinement :: 0.311947301020
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -2.068597 -56.289396
2 0 1.000 -0.071562 -1.947290
1 1 6.000 -1.026496 -27.932388
Total Electron Density at R=0: 0.000211
Guess for atomic kind: P
Electronic structure
Total number of core electrons 10.00
Total number of valence electrons 5.00
Total number of electrons 15.00
Multiplicity not specified
S [ 2.00 2.00] 2.00
P [ 6.00] 3.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.604230 -5.982591000253
2 0.386995 -6.206947088963
3 0.285649E-01 -6.296829979475
4 0.663801E-03 -6.297299182174
5 0.298220E-04 -6.297299338667
6 0.211356E-06 -6.297299339198
Energy components [Hartree] Total Energy :: -6.297299339198
Band Energy :: -1.513456725991
Kinetic Energy :: 2.371229530442
Potential Energy :: -8.668528869640
Virial (-V/T) :: 3.655710574768
Core Energy :: -10.068044838595
XC Energy :: -1.456832737772
Coulomb Energy :: 5.227578237170
Total Pseudopotential Energy :: -12.500049203200
Local Pseudopotential Energy :: -13.850056793113
Nonlocal Pseudopotential Energy :: 1.350007589913
Confinement :: 0.607748341631
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.489624 -13.323357
1 1 3.000 -0.178069 -4.845513
Total Electron Density at R=0: 0.000021
Guess for atomic kind: O
Electronic structure
Total number of core electrons 2.00
Total number of valence electrons 6.00
Total number of electrons 8.00
Multiplicity not specified
S [ 2.00] 2.00
P 4.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 1.79121 -14.668139952288
2 2.56624 -14.430429946141
3 0.250640 -15.644764218111
4 0.171219E-01 -15.657016318319
5 0.528045E-03 -15.657069889814
6 0.208322E-05 -15.657069940334
7 0.216708E-06 -15.657069940335
Energy components [Hartree] Total Energy :: -15.657069940335
Band Energy :: -3.006956062800
Kinetic Energy :: 11.769433931013
Potential Energy :: -27.426503871348
Virial (-V/T) :: 2.330316311907
Core Energy :: -26.135275777638
XC Energy :: -3.152728459830
Coulomb Energy :: 13.630934297134
Total Pseudopotential Energy :: -37.939900281777
Local Pseudopotential Energy :: -39.212855955471
Nonlocal Pseudopotential Energy :: 1.272955673693
Confinement :: 0.351905731259
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.865709 -23.557151
1 1 4.000 -0.318884 -8.677283
Total Electron Density at R=0: 0.000005
Guess for atomic kind: S
Electronic structure
Total number of core electrons 10.00
Total number of valence electrons 6.00
Total number of electrons 16.00
Multiplicity not specified
S [ 2.00 2.00] 2.00
P [ 6.00] 4.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.945364 -9.387148817765
2 0.834102 -9.692503144103
3 0.102881 -9.950020469069
4 0.149837E-02 -9.953959390704
5 0.132230E-03 -9.953960386815
6 0.307883E-05 -9.953960393846
7 0.574005E-06 -9.953960393849
Energy components [Hartree] Total Energy :: -9.953960393849
Band Energy :: -2.189287222530
Kinetic Energy :: 3.753408762958
Potential Energy :: -13.707369156807
Virial (-V/T) :: 3.651978780484
Core Energy :: -16.301621428969
XC Energy :: -2.042418490442
Coulomb Energy :: 8.390079525562
Total Pseudopotential Energy :: -20.114309915844
Local Pseudopotential Energy :: -22.200637605728
Nonlocal Pseudopotential Energy :: 2.086327689884
Confinement :: 0.592797239162
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.615632 -16.752198
1 1 4.000 -0.239506 -6.517285
Total Electron Density at R=0: 0.000016
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
2552 2552.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2260.5661502822 291.4338497178
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7690.7330555295 -7399.2992170142
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999887976
Total charge density (r-space): 0.0000112024
Total Rho_soft + Rho0_soft (g-space): -0.0000114253
1 OT CG 0.80E-01 6.4 0.01481885 -8198.1375326710 -8.20E+03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.5336786081 314.4663213919
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7404.8074741393 -7090.3411722552
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999804921
Total charge density (r-space): 0.0000195079
Total Rho_soft + Rho0_soft (g-space): -0.0000028891
2 OT LS 0.93E-01 5.7 -8310.6089855848
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2234.6505948225 317.3494051775
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7374.7256280709 -7057.3762437426
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999791509
Total charge density (r-space): 0.0000208491
Total Rho_soft + Rho0_soft (g-space): -0.0000015190
3 OT CG 0.93E-01 6.9 0.00659026 -8315.1635284808 -1.17E+02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2232.6783098459 319.3216901541
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7384.7060761031 -7065.3844084140
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999775350
Total charge density (r-space): 0.0000224650
Total Rho_soft + Rho0_soft (g-space): 0.0000001165
4 OT LS 0.13E+00 5.7 -8345.0956525752
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2232.4852167720 319.5147832280
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7398.2717906377 -7078.7570303529
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999770568
Total charge density (r-space): 0.0000229432
Total Rho_soft + Rho0_soft (g-space): 0.0000005967
5 OT CG 0.13E+00 6.8 0.00544874 -8348.1563068742 -3.30E+01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.1915105115 314.8084894885
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7456.5199016432 -7141.7114348635
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999772911
Total charge density (r-space): 0.0000227089
Total Rho_soft + Rho0_soft (g-space): 0.0000003151
6 OT LS 0.15E+00 5.7 -8374.7643001965
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.6375374365 313.3624625635
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7481.6386635963 -7168.2762236188
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999774141
Total charge density (r-space): 0.0000225859
Total Rho_soft + Rho0_soft (g-space): 0.0000001776
7 OT CG 0.15E+00 6.9 0.00326336 -8375.5165809074 -2.74E+01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.8746824924 311.1253175076
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7492.5214298481 -7181.3961367172
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756233
Total charge density (r-space): 0.0000243767
Total Rho_soft + Rho0_soft (g-space): 0.0000019460
8 OT LS 0.20E+00 7.1 -8386.7470258282
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2241.7827823406 310.2172176594
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7509.3154972067 -7199.0983043420
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999752054
Total charge density (r-space): 0.0000247946
Total Rho_soft + Rho0_soft (g-space): 0.0000023547
9 OT CG 0.20E+00 6.9 0.00257071 -8387.5384718469 -1.20E+01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2241.3127477303 310.6872522697
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7411.4118621888 -7100.7246383682
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999715509
Total charge density (r-space): 0.0000284491
Total Rho_soft + Rho0_soft (g-space): 0.0000060141
10 OT LS 0.23E+00 5.7 -8395.8977845949
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2241.3117390953 310.6882609047
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7404.5029395616 -7093.8147074737
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999711831
Total charge density (r-space): 0.0000288169
Total Rho_soft + Rho0_soft (g-space): 0.0000063818
11 OT CG 0.23E+00 6.9 0.00220105 -8396.0402964148 -8.50E+00
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2190058180 311.7809941820
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7316.7783658075 -7004.9974008818
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999707437
Total charge density (r-space): 0.0000292563
Total Rho_soft + Rho0_soft (g-space): 0.0000068321
12 OT LS 0.21E+00 5.7 -8401.7404323987
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2867776160 311.7132223840
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7321.8332989905 -7010.1201058621
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999707444
Total charge density (r-space): 0.0000292556
Total Rho_soft + Rho0_soft (g-space): 0.0000068307
13 OT CG 0.21E+00 7.0 0.00158303 -8401.7640927667 -5.72E+00
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1382447040 311.8617552960
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7267.5626947663 -6955.7009661560
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999733144
Total charge density (r-space): 0.0000266856
Total Rho_soft + Rho0_soft (g-space): 0.0000042623
14 OT LS 0.26E+00 5.7 -8405.3860589928
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1612633786 311.8387366214
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7256.2569880132 -6944.4182772900
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999741017
Total charge density (r-space): 0.0000258983
Total Rho_soft + Rho0_soft (g-space): 0.0000034747
15 OT CG 0.26E+00 6.9 0.00123095 -8405.5875622811 -3.82E+00
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8779969412 312.1220030588
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7245.0153905308 -6932.8934123465
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999751255
Total charge density (r-space): 0.0000248745
Total Rho_soft + Rho0_soft (g-space): 0.0000024538
16 OT LS 0.28E+00 7.0 -8407.9595917355
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8710673817 312.1289326183
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7244.8612793219 -6932.7323715278
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999751758
Total charge density (r-space): 0.0000248242
Total Rho_soft + Rho0_soft (g-space): 0.0000024036
17 OT CG 0.28E+00 6.9 0.00112643 -8407.9633799229 -2.38E+00
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6365583917 312.3634416083
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7262.7025949325 -6950.3391785799
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999747443
Total charge density (r-space): 0.0000252557
Total Rho_soft + Rho0_soft (g-space): 0.0000028375
18 OT LS 0.23E+00 5.7 -8409.4989675045
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6636012109 312.3363987891
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7258.6934898616 -6946.3571162733
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999747992
Total charge density (r-space): 0.0000252008
Total Rho_soft + Rho0_soft (g-space): 0.0000027823
19 OT CG 0.23E+00 7.0 0.00093894 -8409.5715687765 -1.61E+00
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8469731633 312.1530268367
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7271.1503603457 -6958.9973594453
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999740638
Total charge density (r-space): 0.0000259362
Total Rho_soft + Rho0_soft (g-space): 0.0000035159
20 OT LS 0.25E+00 5.7 -8410.8047513120
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8728110203 312.1271889797
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7272.7564291819 -6960.6292662074
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999739948
Total charge density (r-space): 0.0000260052
Total Rho_soft + Rho0_soft (g-space): 0.0000035846
21 OT CG 0.25E+00 7.0 0.00077215 -8410.8173659276 -1.25E+00
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9803858057 312.0196141943
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7266.0956647814 -6954.0760768176
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999737695
Total charge density (r-space): 0.0000262305
Total Rho_soft + Rho0_soft (g-space): 0.0000038089
22 OT LS 0.28E+00 5.7 -8411.7585180898
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.0004046223 311.9995953777
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7265.5781919057 -6953.5786227772
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999737507
Total charge density (r-space): 0.0000262493
Total Rho_soft + Rho0_soft (g-space): 0.0000038275
23 OT CG 0.28E+00 7.0 0.00068053 -8411.7703603439 -9.53E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8744332438 312.1255667562
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7253.2066422329 -6941.0811008317
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999746451
Total charge density (r-space): 0.0000253549
Total Rho_soft + Rho0_soft (g-space): 0.0000029344
24 OT LS 0.25E+00 5.7 -8412.4235018833
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8840411134 312.1159588866
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7254.2121396982 -6942.0962062617
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999745499
Total charge density (r-space): 0.0000254501
Total Rho_soft + Rho0_soft (g-space): 0.0000030295
25 OT CG 0.25E+00 7.0 0.00059541 -8412.4311339944 -6.61E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9943248487 312.0056751513
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7244.5936101403 -6932.5879600041
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999749850
Total charge density (r-space): 0.0000250150
Total Rho_soft + Rho0_soft (g-space): 0.0000025933
26 OT LS 0.28E+00 7.1 -8412.9921029116
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.0099720519 311.9900279481
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7243.7060999594 -6931.7160969723
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999750391
Total charge density (r-space): 0.0000249609
Total Rho_soft + Rho0_soft (g-space): 0.0000025391
27 OT CG 0.28E+00 7.0 0.00051275 -8412.9978067134 -5.67E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1082712904 311.8917287096
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7245.6121714743 -6933.7204674087
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999753559
Total charge density (r-space): 0.0000246441
Total Rho_soft + Rho0_soft (g-space): 0.0000022212
28 OT LS 0.28E+00 5.8 -8413.4065699103
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1056207588 311.8943792412
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7245.5371368026 -6933.6427822135
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999753479
Total charge density (r-space): 0.0000246521
Total Rho_soft + Rho0_soft (g-space): 0.0000022293
29 OT CG 0.28E+00 7.0 0.00048590 -8413.4067960063 -4.09E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.0975807413 311.9024192587
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7250.9969833734 -6939.0945887595
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999753552
Total charge density (r-space): 0.0000246448
Total Rho_soft + Rho0_soft (g-space): 0.0000022222
30 OT LS 0.25E+00 5.9 -8413.7406799217
Leaving inner SCF loop after reaching 30 steps.
Electronic density on regular grids: -2240.0975807413 311.9024192587
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7250.9969833734 -6939.0945887595
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999753552
Total charge density (r-space): 0.0000246448
Total Rho_soft + Rho0_soft (g-space): 0.0000022222
Overlap energy of the core charge distribution: 0.00005451622215
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5323.89260947821549
Hartree energy: 6227.88771151111359
Exchange-correlation energy: -1091.49107455579860
GAPW| Exc from hard and soft atomic rho1: -399.61807384677411
GAPW| local Eh = 1 center integrals: 48.75910549569704
Total energy: -8413.74067992173332
outer SCF iter = 1 RMS gradient = 0.49E-03 energy = -8413.7406799217
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.0969792211 311.9030207789
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7250.4388815190 -6938.5358853877
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999753524
Total charge density (r-space): 0.0000246476
Total Rho_soft + Rho0_soft (g-space): 0.0000022249
1 OT CG 0.80E-01 15.4 0.00099324 -8413.7435397554 -3.37E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1340539615 311.8659460385
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7246.7373798688 -6934.8714586321
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999751981
Total charge density (r-space): 0.0000248019
Total Rho_soft + Rho0_soft (g-space): 0.0000023789
2 OT LS 0.56E-01 5.5 -8413.9977806655
Trace(PS): 2551.9999999999
Electronic density on regular grids: -2240.1204919084 311.8795080916
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7247.7999026161 -6935.9204192855
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999752391
Total charge density (r-space): 0.0000247609
Total Rho_soft + Rho0_soft (g-space): 0.0000023380
3 OT CG 0.56E-01 8.6 0.00118286 -8414.0551724031 -3.12E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1460673239 311.8539326761
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7245.0464093644 -6933.1925015696
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999751187
Total charge density (r-space): 0.0000248813
Total Rho_soft + Rho0_soft (g-space): 0.0000024582
4 OT LS 0.42E-01 5.8 -8414.3456946045
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1398976264 311.8601023736
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7245.6992245737 -6933.8391470524
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999751477
Total charge density (r-space): 0.0000248523
Total Rho_soft + Rho0_soft (g-space): 0.0000024293
5 OT CG 0.42E-01 7.0 0.00122934 -8414.3841944864 -3.29E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1192081410 311.8807918590
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7243.7277517551 -6931.8469846976
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999751985
Total charge density (r-space): 0.0000248015
Total Rho_soft + Rho0_soft (g-space): 0.0000023788
6 OT LS 0.33E-01 5.8 -8414.6470142677
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1252410260 311.8747589740
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7244.1307042548 -6932.2559700943
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999751865
Total charge density (r-space): 0.0000248135
Total Rho_soft + Rho0_soft (g-space): 0.0000023907
7 OT CG 0.33E-01 7.1 0.00108265 -8414.6657595568 -2.82E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.0987667704 311.9012332296
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7243.1395750084 -6931.2383664667
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999753121
Total charge density (r-space): 0.0000246879
Total Rho_soft + Rho0_soft (g-space): 0.0000022654
8 OT LS 0.31E-01 5.8 -8414.8707382402
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1005404311 311.8994595689
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7243.2010387037 -6931.3016038303
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999753045
Total charge density (r-space): 0.0000246955
Total Rho_soft + Rho0_soft (g-space): 0.0000022730
9 OT CG 0.31E-01 7.3 0.00085686 -8414.8714805728 -2.06E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.0893687912 311.9106312088
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7242.1671359124 -6930.2565293237
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999753799
Total charge density (r-space): 0.0000246201
Total Rho_soft + Rho0_soft (g-space): 0.0000021978
10 OT LS 0.35E-01 6.0 -8415.0158333606
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.0876008583 311.9123991417
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7242.0253439308 -6930.1129693991
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999753899
Total charge density (r-space): 0.0000246101
Total Rho_soft + Rho0_soft (g-space): 0.0000021878
11 OT CG 0.35E-01 8.4 0.00072207 -8415.0179149615 -1.46E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1017237789 311.8982762211
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7240.9012908897 -6929.0030392444
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999754242
Total charge density (r-space): 0.0000245758
Total Rho_soft + Rho0_soft (g-space): 0.0000021534
12 OT LS 0.38E-01 5.8 -8415.1302979892
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1027692429 311.8972307571
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7240.7962717476 -6928.8990655634
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999754271
Total charge density (r-space): 0.0000245729
Total Rho_soft + Rho0_soft (g-space): 0.0000021505
13 OT CG 0.38E-01 7.1 0.00066782 -8415.1310850636 -1.13E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1466340241 311.8533659759
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7239.5996158613 -6927.7462744289
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999754565
Total charge density (r-space): 0.0000245435
Total Rho_soft + Rho0_soft (g-space): 0.0000021207
14 OT LS 0.40E-01 5.8 -8415.2321964118
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1485200110 311.8514799890
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7239.5391894190 -6927.6877339722
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999754578
Total charge density (r-space): 0.0000245422
Total Rho_soft + Rho0_soft (g-space): 0.0000021194
15 OT CG 0.40E-01 7.1 0.00061280 -8415.2324156097 -1.01E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1981171230 311.8018828770
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7239.3715880731 -6927.5697296964
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999754996
Total charge density (r-space): 0.0000245004
Total Rho_soft + Rho0_soft (g-space): 0.0000020771
16 OT LS 0.40E-01 5.8 -8415.3177977820
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1981676338 311.8018323662
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7239.3713097702 -6927.5695019043
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999754997
Total charge density (r-space): 0.0000245003
Total Rho_soft + Rho0_soft (g-space): 0.0000020770
17 OT CG 0.40E-01 7.1 0.00055379 -8415.3177983574 -8.54E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2323498535 311.7676501465
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7240.7926944412 -6929.0250687488
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999755459
Total charge density (r-space): 0.0000244541
Total Rho_soft + Rho0_soft (g-space): 0.0000020305
18 OT LS 0.38E-01 5.9 -8415.3830312089
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2304596796 311.7695403204
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7240.7094307016 -6928.9399148380
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999755433
Total charge density (r-space): 0.0000244567
Total Rho_soft + Rho0_soft (g-space): 0.0000020332
19 OT CG 0.38E-01 7.2 0.00046787 -8415.3832844712 -6.55E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2432008766 311.7567991234
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7242.8458636335 -6931.0890889204
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999755898
Total charge density (r-space): 0.0000244102
Total Rho_soft + Rho0_soft (g-space): 0.0000019865
20 OT LS 0.40E-01 5.9 -8415.4323546696
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2437472267 311.7562527733
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7242.9542379250 -6931.1980095595
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999755921
Total charge density (r-space): 0.0000244079
Total Rho_soft + Rho0_soft (g-space): 0.0000019842
21 OT CG 0.40E-01 8.7 0.00040764 -8415.4324833389 -4.92E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2405410114 311.7594589886
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7245.0434041686 -6933.2839695345
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756455
Total charge density (r-space): 0.0000243545
Total Rho_soft + Rho0_soft (g-space): 0.0000019309
22 OT LS 0.42E-01 5.9 -8415.4716800049
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2402676808 311.7597323192
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7245.1528558907 -6933.3931479233
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756482
Total charge density (r-space): 0.0000243518
Total Rho_soft + Rho0_soft (g-space): 0.0000019281
23 OT CG 0.42E-01 7.2 0.00036312 -8415.4717869337 -3.93E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2215797339 311.7784202661
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7246.3311315814 -6934.5527356183
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756970
Total charge density (r-space): 0.0000243030
Total Rho_soft + Rho0_soft (g-space): 0.0000018795
24 OT LS 0.42E-01 5.9 -8415.5030718770
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2215095103 311.7784904897
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7246.3350836076 -6934.5566174207
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756972
Total charge density (r-space): 0.0000243028
Total Rho_soft + Rho0_soft (g-space): 0.0000018794
25 OT CG 0.42E-01 7.2 0.00033320 -8415.5030726606 -3.13E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1992555346 311.8007444654
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7246.2647638036 -6934.4640436083
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757298
Total charge density (r-space): 0.0000242702
Total Rho_soft + Rho0_soft (g-space): 0.0000018469
26 OT LS 0.43E-01 5.9 -8415.5297568604
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1989339989 311.8010660011
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7246.2636164162 -6934.4625746848
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757303
Total charge density (r-space): 0.0000242697
Total Rho_soft + Rho0_soft (g-space): 0.0000018465
27 OT CG 0.43E-01 7.5 0.00029852 -8415.5297625684 -2.67E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1898146597 311.8101853403
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7245.4045809558 -6933.5944198743
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757412
Total charge density (r-space): 0.0000242588
Total Rho_soft + Rho0_soft (g-space): 0.0000018356
28 OT LS 0.43E-01 7.5 -8415.5511447276
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1898292708 311.8101707292
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7245.4057577091 -6933.5956112386
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757412
Total charge density (r-space): 0.0000242588
Total Rho_soft + Rho0_soft (g-space): 0.0000018356
29 OT CG 0.43E-01 7.2 0.00027429 -8415.5511447326 -2.14E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1984082956 311.8015917044
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7244.5714364653 -6932.7698690274
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757335
Total charge density (r-space): 0.0000242665
Total Rho_soft + Rho0_soft (g-space): 0.0000018432
30 OT LS 0.46E-01 5.9 -8415.5706139571
Leaving inner SCF loop after reaching 30 steps.
Electronic density on regular grids: -2240.1984082956 311.8015917044
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7244.5714364653 -6932.7698690274
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757335
Total charge density (r-space): 0.0000242665
Total Rho_soft + Rho0_soft (g-space): 0.0000018432
Overlap energy of the core charge distribution: 0.00005451622215
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5320.43668715439071
Hartree energy: 6229.53149953255888
Exchange-correlation energy: -1091.68261214131326
GAPW| Exc from hard and soft atomic rho1: -399.49594227505554
GAPW| local Eh = 1 center integrals: 48.81071177651325
Total energy: -8415.57061395709388
outer SCF iter = 2 RMS gradient = 0.27E-03 energy = -8415.5706139571
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1990060133 311.8009939867
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7244.4985784965 -6932.6976087771
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757327
Total charge density (r-space): 0.0000242673
Total Rho_soft + Rho0_soft (g-space): 0.0000018440
1 OT CG 0.80E-01 15.4 0.00025523 -8415.5707395698 -1.96E-02
Trace(PS): 2552.0000000155
Electronic density on regular grids: -2240.2222462979 311.7777537021
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7244.9172736849 -6933.1395442491
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757336
Total charge density (r-space): 0.0000242664
Total Rho_soft + Rho0_soft (g-space): 0.0000018429
2 OT LS 0.26E-01 5.7 -8415.5378892984
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2070402589 311.7929597411
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7244.6684195412 -6932.8754840732
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757269
Total charge density (r-space): 0.0000242731
Total Rho_soft + Rho0_soft (g-space): 0.0000018498
3 OT CG 0.26E-01 7.0 0.00019660 -8415.5801359519 -9.40E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2172377690 311.7827622310
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7244.8504030751 -6933.0676651259
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757181
Total charge density (r-space): 0.0000242819
Total Rho_soft + Rho0_soft (g-space): 0.0000018584
4 OT LS 0.55E-01 5.7 -8415.5886670688
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2288178636 311.7711821364
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7245.0552240961 -6933.2840662513
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757084
Total charge density (r-space): 0.0000242916
Total Rho_soft + Rho0_soft (g-space): 0.0000018680
5 OT CG 0.55E-01 8.6 0.00021567 -8415.5920043303 -1.19E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2487771516 311.7512228484
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7245.2318188708 -6933.4806203406
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756818
Total charge density (r-space): 0.0000243182
Total Rho_soft + Rho0_soft (g-space): 0.0000018944
6 OT LS 0.50E-01 5.7 -8415.6049264158
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2471051044 311.7528948956
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7245.2165240955 -6933.4636535158
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756841
Total charge density (r-space): 0.0000243159
Total Rho_soft + Rho0_soft (g-space): 0.0000018921
7 OT CG 0.50E-01 7.0 0.00022204 -8415.6050442772 -1.30E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2492784216 311.7507215784
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7244.8039891963 -6933.0532919529
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756650
Total charge density (r-space): 0.0000243350
Total Rho_soft + Rho0_soft (g-space): 0.0000019113
8 OT LS 0.45E-01 5.7 -8415.6172857010
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2491322551 311.7508677449
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7244.8464270348 -6933.0955836229
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756670
Total charge density (r-space): 0.0000243330
Total Rho_soft + Rho0_soft (g-space): 0.0000019093
9 OT CG 0.45E-01 7.3 0.00020752 -8415.6174485800 -1.24E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2387361820 311.7612638180
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7244.2782486030 -6932.5170091187
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756663
Total charge density (r-space): 0.0000243337
Total Rho_soft + Rho0_soft (g-space): 0.0000019100
10 OT LS 0.45E-01 6.0 -8415.6282708815
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2387456292 311.7612543708
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7244.2787397639 -6932.5175097268
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756663
Total charge density (r-space): 0.0000243337
Total Rho_soft + Rho0_soft (g-space): 0.0000019100
11 OT CG 0.45E-01 7.3 0.00019008 -8415.6282708948 -1.08E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2273723850 311.7726276150
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7244.0147831265 -6932.2421798310
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756805
Total charge density (r-space): 0.0000243195
Total Rho_soft + Rho0_soft (g-space): 0.0000018960
12 OT LS 0.44E-01 6.0 -8415.6372363823
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2275228907 311.7724771093
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7244.0181569952 -6932.2457042056
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756803
Total charge density (r-space): 0.0000243197
Total Rho_soft + Rho0_soft (g-space): 0.0000018962
13 OT CG 0.44E-01 7.3 0.00017939 -8415.6372377876 -8.97E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2217001489 311.7782998511
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7244.2110292452 -6932.4327536930
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757011
Total charge density (r-space): 0.0000242989
Total Rho_soft + Rho0_soft (g-space): 0.0000018754
14 OT LS 0.46E-01 6.0 -8415.6455585623
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2214195770 311.7785804230
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7244.2191467404 -6932.4405906154
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757020
Total charge density (r-space): 0.0000242980
Total Rho_soft + Rho0_soft (g-space): 0.0000018745
15 OT CG 0.46E-01 9.0 0.00017263 -8415.6455730046 -8.34E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2203565331 311.7796434669
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7244.7439513355 -6932.9643321440
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757245
Total charge density (r-space): 0.0000242755
Total Rho_soft + Rho0_soft (g-space): 0.0000018520
16 OT LS 0.47E-01 6.0 -8415.6534509051
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2203163160 311.7796836840
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7244.7548700709 -6932.9752106618
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757250
Total charge density (r-space): 0.0000242750
Total Rho_soft + Rho0_soft (g-space): 0.0000018515
17 OT CG 0.47E-01 7.3 0.00016500 -8415.6534541832 -7.88E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2219675643 311.7780324357
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7245.2419888796 -6933.4639807025
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757414
Total charge density (r-space): 0.0000242586
Total Rho_soft + Rho0_soft (g-space): 0.0000018351
18 OT LS 0.48E-01 6.0 -8415.6608487606
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2219933869 311.7780066131
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7245.2556973841 -6933.4777150291
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757419
Total charge density (r-space): 0.0000242581
Total Rho_soft + Rho0_soft (g-space): 0.0000018347
19 OT CG 0.48E-01 7.4 0.00015824 -8415.6608542959 -7.40E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2252959651 311.7747040349
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7245.4685476247 -6933.6938678439
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757459
Total charge density (r-space): 0.0000242541
Total Rho_soft + Rho0_soft (g-space): 0.0000018306
20 OT LS 0.45E-01 6.0 -8415.6672225897
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2251358519 311.7748641481
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7245.4558834072 -6933.6810435134
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757457
Total charge density (r-space): 0.0000242543
Total Rho_soft + Rho0_soft (g-space): 0.0000018308
21 OT CG 0.45E-01 7.4 0.00015317 -8415.6672490462 -6.39E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2301106294 311.7698893706
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7245.4045117614 -6933.6346466536
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757371
Total charge density (r-space): 0.0000242629
Total Rho_soft + Rho0_soft (g-space): 0.0000018393
22 OT LS 0.49E-01 8.0 -8415.6736495042
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2304318650 311.7695681350
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7245.4004812082 -6933.6309373368
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757365
Total charge density (r-space): 0.0000242635
Total Rho_soft + Rho0_soft (g-space): 0.0000018399
23 OT CG 0.49E-01 7.4 0.00015192 -8415.6736787867 -6.43E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2358726562 311.7641273438
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7245.3484002810 -6933.5842972096
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757276
Total charge density (r-space): 0.0000242724
Total Rho_soft + Rho0_soft (g-space): 0.0000018488
24 OT LS 0.49E-01 6.1 -8415.6799820395
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2358590830 311.7641409170
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7245.3485669265 -6933.5844502819
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757276
Total charge density (r-space): 0.0000242724
Total Rho_soft + Rho0_soft (g-space): 0.0000018488
25 OT CG 0.49E-01 7.4 0.00014301 -8415.6799821324 -6.30E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2387793782 311.7612206218
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7245.4185208393 -6933.6573244824
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757351
Total charge density (r-space): 0.0000242649
Total Rho_soft + Rho0_soft (g-space): 0.0000018412
26 OT LS 0.47E-01 6.1 -8415.6853669573
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2386969514 311.7613030486
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7245.4164165200 -6933.6551377365
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757349
Total charge density (r-space): 0.0000242651
Total Rho_soft + Rho0_soft (g-space): 0.0000018414
27 OT CG 0.47E-01 7.5 0.00012933 -8415.6853736364 -5.39E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2402757079 311.7597242921
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7245.5398185090 -6933.7801184687
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757482
Total charge density (r-space): 0.0000242518
Total Rho_soft + Rho0_soft (g-space): 0.0000018282
28 OT LS 0.41E-01 6.1 -8415.6891344091
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2401121698 311.7598878302
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7245.5248619439 -6933.7649983672
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757465
Total charge density (r-space): 0.0000242535
Total Rho_soft + Rho0_soft (g-space): 0.0000018298
29 OT CG 0.41E-01 9.4 0.00010494 -8415.6892179264 -3.84E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2416953380 311.7583046620
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7245.5816639238 -6933.8233835116
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757502
Total charge density (r-space): 0.0000242498
Total Rho_soft + Rho0_soft (g-space): 0.0000018261
30 OT LS 0.66E-01 6.1 -8415.6927045523
Leaving inner SCF loop after reaching 30 steps.
Electronic density on regular grids: -2240.2416953380 311.7583046620
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7245.5816639238 -6933.8233835116
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757502
Total charge density (r-space): 0.0000242498
Total Rho_soft + Rho0_soft (g-space): 0.0000018261
Overlap energy of the core charge distribution: 0.00005451622215
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5319.90318630588808
Hartree energy: 6229.90132237361831
Exchange-correlation energy: -1091.66929497459068
GAPW| Exc from hard and soft atomic rho1: -399.45024695501019
GAPW| local Eh = 1 center integrals: 48.79328670197237
Total energy: -8415.69270455230799
outer SCF iter = 3 RMS gradient = 0.10E-03 energy = -8415.6927045523
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2425159247 311.7574840753
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7245.6129239199 -6933.8554640922
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757523
Total charge density (r-space): 0.0000242477
Total Rho_soft + Rho0_soft (g-space): 0.0000018239
1 OT CG 0.80E-01 15.5 0.00013359 -8415.6932819855 -4.06E-03
Trace(PS): 2552.0000000006
Electronic density on regular grids: -2240.2411018823 311.7588981177
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7245.3484584764 -6933.5895846189
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757397
Total charge density (r-space): 0.0000242603
Total Rho_soft + Rho0_soft (g-space): 0.0000018366
2 OT LS 0.21E-01 5.8 -8415.6793883377
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2423573037 311.7576426963
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7245.5533771951 -6933.7957587503
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757485
Total charge density (r-space): 0.0000242515
Total Rho_soft + Rho0_soft (g-space): 0.0000018278
3 OT CG 0.21E-01 7.2 0.00007913 -8415.6954363352 -2.15E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2417438490 311.7582561510
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7245.5031221445 -6933.7448902485
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757450
Total charge density (r-space): 0.0000242550
Total Rho_soft + Rho0_soft (g-space): 0.0000018313
4 OT LS 0.54E-01 5.8 -8415.6966495297
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2408177696 311.7591822304
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7245.4257951276 -6933.6666371574
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757397
Total charge density (r-space): 0.0000242603
Total Rho_soft + Rho0_soft (g-space): 0.0000018366
5 OT CG 0.54E-01 7.2 0.00008634 -8415.6973501472 -1.91E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2364600170 311.7635399830
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7245.2879313960 -6933.5244156783
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757346
Total charge density (r-space): 0.0000242654
Total Rho_soft + Rho0_soft (g-space): 0.0000018417
6 OT LS 0.53E-01 5.8 -8415.6995652678
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2365769350 311.7634230650
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7245.2915540670 -6933.5281552672
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757348
Total charge density (r-space): 0.0000242652
Total Rho_soft + Rho0_soft (g-space): 0.0000018416
7 OT CG 0.53E-01 7.2 0.00008757 -8415.6995669021 -2.22E-03
Trace(PS): 2552.0000000005
Electronic density on regular grids: -2240.2315012740 311.7684987260
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7245.2402577606 -6933.4717832935
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757410
Total charge density (r-space): 0.0000242590
Total Rho_soft + Rho0_soft (g-space): 0.0000018354
8 OT LS 0.49E-01 5.8 -8415.7016842000
Trace(PS): 2552.0000000004
Electronic density on regular grids: -2240.2318472257 311.7681527743
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7245.2436540870 -6933.4755255721
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757406
Total charge density (r-space): 0.0000242594
Total Rho_soft + Rho0_soft (g-space): 0.0000018358
9 OT CG 0.49E-01 8.6 0.00008607 -8415.7016950873 -2.13E-03
Trace(PS): 2552.0000000048
Electronic density on regular grids: -2240.2301928348 311.7698071652
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7245.2383464872 -6933.4685635708
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757511
Total charge density (r-space): 0.0000242489
Total Rho_soft + Rho0_soft (g-space): 0.0000018254
10 OT LS 0.46E-01 5.8 -8415.7035943570
Trace(PS): 2552.0000000042
Electronic density on regular grids: -2240.2303169598 311.7696830402
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7245.2387968524 -6933.4691380622
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757500
Total charge density (r-space): 0.0000242500
Total Rho_soft + Rho0_soft (g-space): 0.0000018264
11 OT CG 0.46E-01 7.2 0.00008165 -8415.7036054774 -1.91E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2326587222 311.7673412778
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7245.1714376238 -6933.4041206005
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757454
Total charge density (r-space): 0.0000242546
Total Rho_soft + Rho0_soft (g-space): 0.0000018310
12 OT LS 0.48E-01 5.8 -8415.7053891265
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2327451311 311.7672548689
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7245.1687862251 -6933.4015556108
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757454
Total charge density (r-space): 0.0000242546
Total Rho_soft + Rho0_soft (g-space): 0.0000018310
13 OT CG 0.48E-01 7.2 0.00007998 -8415.7053916007 -1.79E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2366431529 311.7633568471
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7245.0168477928 -6933.2535152049
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757408
Total charge density (r-space): 0.0000242592
Total Rho_soft + Rho0_soft (g-space): 0.0000018356
14 OT LS 0.51E-01 5.8 -8415.7072149646
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2369021403 311.7630978597
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7245.0063288002 -6933.2432552000
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757405
Total charge density (r-space): 0.0000242595
Total Rho_soft + Rho0_soft (g-space): 0.0000018359
15 OT CG 0.51E-01 7.5 0.00007907 -8415.7072224582 -1.83E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2401557824 311.7598442176
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7244.8718762637 -6933.1120563114
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757348
Total charge density (r-space): 0.0000242652
Total Rho_soft + Rho0_soft (g-space): 0.0000018416
16 OT LS 0.51E-01 7.9 -8415.7090186178
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2401674950 311.7598325050
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7244.8713598295 -6933.1115515898
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757348
Total charge density (r-space): 0.0000242652
Total Rho_soft + Rho0_soft (g-space): 0.0000018416
17 OT CG 0.51E-01 7.5 0.00007852 -8415.7090186375 -1.80E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2424851482 311.7575148518
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7244.9208926764 -6933.1634020921
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757326
Total charge density (r-space): 0.0000242674
Total Rho_soft + Rho0_soft (g-space): 0.0000018438
18 OT LS 0.49E-01 6.1 -8415.7107130330
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2423945760 311.7576054240
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7244.9189143402 -6933.1613331836
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757327
Total charge density (r-space): 0.0000242673
Total Rho_soft + Rho0_soft (g-space): 0.0000018437
19 OT CG 0.49E-01 7.7 0.00007680 -8415.7107162789 -1.70E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2444390417 311.7555609583
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7245.1801040287 -6933.4245673345
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757359
Total charge density (r-space): 0.0000242641
Total Rho_soft + Rho0_soft (g-space): 0.0000018405
20 OT LS 0.47E-01 6.2 -8415.7122885732
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2443788383 311.7556211617
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7245.1720505927 -6933.4164536953
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757358
Total charge density (r-space): 0.0000242642
Total Rho_soft + Rho0_soft (g-space): 0.0000018405
21 OT CG 0.47E-01 7.6 0.00007395 -8415.7122902112 -1.57E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2452945238 311.7547054762
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7245.5011334435 -6933.7464522247
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757425
Total charge density (r-space): 0.0000242575
Total Rho_soft + Rho0_soft (g-space): 0.0000018338
22 OT LS 0.49E-01 6.3 -8415.7137874193
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2453172198 311.7546827802
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7245.5098254520 -6933.7551669291
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757427
Total charge density (r-space): 0.0000242573
Total Rho_soft + Rho0_soft (g-space): 0.0000018336
23 OT CG 0.49E-01 9.4 0.00007220 -8415.7137884024 -1.50E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2440415607 311.7559584393
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7245.7105353121 -6933.9546011217
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757511
Total charge density (r-space): 0.0000242489
Total Rho_soft + Rho0_soft (g-space): 0.0000018252
24 OT LS 0.50E-01 6.2 -8415.7152539070
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2440062149 311.7559937851
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7245.7158545084 -6933.9598849719
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757514
Total charge density (r-space): 0.0000242486
Total Rho_soft + Rho0_soft (g-space): 0.0000018250
25 OT CG 0.50E-01 8.0 0.00007079 -8415.7152548681 -1.47E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2404260722 311.7595739278
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7245.6394191753 -6933.8798694891
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757584
Total charge density (r-space): 0.0000242416
Total Rho_soft + Rho0_soft (g-space): 0.0000018180
26 OT LS 0.48E-01 6.3 -8415.7165909101
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2406047382 311.7593952618
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7245.6433725901 -6933.8840015703
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757580
Total charge density (r-space): 0.0000242420
Total Rho_soft + Rho0_soft (g-space): 0.0000018183
27 OT CG 0.48E-01 7.8 0.00006827 -8415.7165946337 -1.34E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2368718569 311.7631281431
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7245.4394633571 -6933.6763594535
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757605
Total charge density (r-space): 0.0000242395
Total Rho_soft + Rho0_soft (g-space): 0.0000018159
28 OT LS 0.46E-01 6.3 -8415.7178099482
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2369599861 311.7630400139
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7245.4444025498 -6933.6813867754
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757605
Total charge density (r-space): 0.0000242395
Total Rho_soft + Rho0_soft (g-space): 0.0000018159
29 OT CG 0.46E-01 7.7 0.00005683 -8415.7178107033 -1.22E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2362093443 311.7637906557
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7245.3178029695 -6933.5540365558
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757579
Total charge density (r-space): 0.0000242421
Total Rho_soft + Rho0_soft (g-space): 0.0000018185
30 OT LS 0.57E-01 6.2 -8415.7188110509
Leaving inner SCF loop after reaching 30 steps.
Electronic density on regular grids: -2240.2362093443 311.7637906557
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7245.3178029695 -6933.5540365558
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757579
Total charge density (r-space): 0.0000242421
Total Rho_soft + Rho0_soft (g-space): 0.0000018185
Overlap energy of the core charge distribution: 0.00005451622215
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5319.88940833210472
Hartree energy: 6229.88537015935071
Exchange-correlation energy: -1091.67218209406246
GAPW| Exc from hard and soft atomic rho1: -399.45469577545265
GAPW| local Eh = 1 center integrals: 48.80424633131850
Total energy: -8415.71881105092689
outer SCF iter = 4 RMS gradient = 0.57E-04 energy = -8415.7188110509
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2360378223 311.7639621777
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7245.2879037589 -6933.5239658238
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757573
Total charge density (r-space): 0.0000242427
Total Rho_soft + Rho0_soft (g-space): 0.0000018191
1 OT CG 0.80E-01 16.3 0.00007681 -8415.7188474227 -1.04E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2398011809 311.7601988191
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7245.5109919870 -6933.7508174179
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757501
Total charge density (r-space): 0.0000242499
Total Rho_soft + Rho0_soft (g-space): 0.0000018263
2 OT LS 0.22E-01 7.5 -8415.7144379581
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2371414152 311.7628585848
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7245.3522313867 -6933.5893970467
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757553
Total charge density (r-space): 0.0000242447
Total Rho_soft + Rho0_soft (g-space): 0.0000018211
3 OT CG 0.22E-01 7.4 0.00004738 -8415.7195725753 -7.25E-04
*** SCF run converged in 3 steps ***
Electronic density on regular grids: -2240.2371414152 311.7628585848
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7245.3522313867 -6933.5893970467
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757553
Total charge density (r-space): 0.0000242447
Total Rho_soft + Rho0_soft (g-space): 0.0000018211
Overlap energy of the core charge distribution: 0.00005451622215
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5319.87845122530780
Hartree energy: 6229.89353013943401
Exchange-correlation energy: -1091.67161912705978
GAPW| Exc from hard and soft atomic rho1: -399.45336752655186
GAPW| local Eh = 1 center integrals: 48.80439071775555
Total energy: -8415.71957257530084
outer SCF iter = 5 RMS gradient = 0.47E-04 energy = -8415.7195725753
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2383964598 311.7616035402
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7245.4105345037 -6933.6489552106
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757530
Total charge density (r-space): 0.0000242470
Total Rho_soft + Rho0_soft (g-space): 0.0000018234
1 OT CG 0.80E-01 16.9 0.00003511 -8415.7200187114 -4.46E-04
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -2240.2383964598 311.7616035402
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7245.4105345037 -6933.6489552106
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757530
Total charge density (r-space): 0.0000242470
Total Rho_soft + Rho0_soft (g-space): 0.0000018234
Overlap energy of the core charge distribution: 0.00005451622215
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5319.86578030836972
Hartree energy: 6229.90320037521178
Exchange-correlation energy: -1091.67120340529414
GAPW| Exc from hard and soft atomic rho1: -399.45167475191829
GAPW| local Eh = 1 center integrals: 48.80483676641732
Total energy: -8415.72001871139946
outer SCF iter = 6 RMS gradient = 0.35E-04 energy = -8415.7200187114
outer SCF loop converged in 6 iterations or 124 steps
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.463783 0.536217
2 Na 1 9.574459 -0.574459
3 Na 1 8.426826 0.573174
4 Na 1 8.789498 0.210502
5 Na 1 8.606229 0.393771
6 Na 1 8.690290 0.309710
7 Na 1 8.665613 0.334387
8 Na 1 8.718047 0.281953
9 Na 1 8.737037 0.262963
10 Na 1 8.689509 0.310491
11 Na 1 8.334350 0.665650
12 Na 1 8.341476 0.658524
13 Na 1 8.703997 0.296003
14 Na 1 8.330745 0.669255
15 Na 1 8.314763 0.685237
16 Na 1 9.087557 -0.087557
17 Na 1 8.697019 0.302981
18 Na 1 8.664708 0.335292
19 Na 1 8.572176 0.427824
20 Na 1 8.454709 0.545291
21 Na 1 8.545982 0.454018
22 Na 1 8.394368 0.605632
23 Na 1 8.760848 0.239152
24 Na 1 8.640185 0.359815
25 Na 1 8.608802 0.391198
26 Na 1 8.603367 0.396633
27 Na 1 8.346202 0.653798
28 Na 1 8.694710 0.305290
29 Na 1 8.621703 0.378297
30 Na 1 8.505934 0.494066
31 Na 1 8.601040 0.398960
32 Na 1 8.527137 0.472863
33 Na 1 8.409946 0.590054
34 Na 1 8.873783 0.126217
35 Na 1 8.534107 0.465893
36 Na 1 8.566580 0.433420
37 Na 1 8.702137 0.297863
38 Na 1 8.727568 0.272432
39 Na 1 8.844625 0.155375
40 Na 1 8.770048 0.229952
41 Na 1 8.335682 0.664318
42 Na 1 8.742524 0.257476
43 Na 1 8.760676 0.239324
44 Na 1 8.770870 0.229130
45 Na 1 8.463383 0.536617
46 Na 1 8.667808 0.332192
47 Na 1 8.961222 0.038778
48 Na 1 8.572235 0.427765
49 Na 1 8.658141 0.341859
50 Na 1 8.753780 0.246220
51 Na 1 8.464648 0.535352
52 Na 1 8.528642 0.471358
53 Na 1 9.050135 -0.050135
54 Na 1 8.661581 0.338419
55 Na 1 9.045772 -0.045772
56 Na 1 8.593234 0.406766
57 Na 1 8.691948 0.308052
58 Na 1 9.012686 -0.012686
59 Na 1 8.814419 0.185581
60 Na 1 8.550754 0.449246
61 Na 1 8.573987 0.426013
62 Na 1 8.399856 0.600144
63 Na 1 8.473305 0.526695
64 Na 1 8.787836 0.212164
65 Na 1 8.517558 0.482442
66 Na 1 8.515378 0.484622
67 Na 1 8.930940 0.069060
68 Na 1 8.906054 0.093946
69 Na 1 8.712280 0.287720
70 Na 1 8.823650 0.176350
71 Na 1 8.750395 0.249605
72 Na 1 8.604365 0.395635
73 Na 1 8.440711 0.559289
74 Na 1 8.660521 0.339479
75 Na 1 8.600554 0.399446
76 Na 1 8.435407 0.564593
77 Na 1 8.465908 0.534092
78 Na 1 8.397501 0.602499
79 Na 1 8.499069 0.500931
80 Na 1 8.761596 0.238404
81 Na 1 8.657753 0.342247
82 Na 1 8.670722 0.329278
83 Na 1 8.664847 0.335153
84 Na 1 8.617927 0.382073
85 Na 1 9.153656 -0.153656
86 Na 1 8.668928 0.331072
87 Na 1 8.688066 0.311934
88 Na 1 8.574220 0.425780
89 Na 1 8.406637 0.593363
90 Na 1 8.426249 0.573751
91 Na 1 8.727365 0.272635
92 Na 1 8.428002 0.571998
93 Na 1 8.466856 0.533144
94 Na 1 8.558383 0.441617
95 Na 1 8.786040 0.213960
96 Na 1 8.219379 0.780621
97 Na 1 8.797626 0.202374
98 Na 1 8.786242 0.213758
99 Na 1 8.610101 0.389899
100 Na 1 8.814080 0.185920
101 Na 1 8.621525 0.378475
102 Na 1 8.457885 0.542115
103 Na 1 8.388327 0.611673
104 Na 1 9.320455 -0.320455
105 Na 1 8.573993 0.426007
106 Na 1 8.297506 0.702494
107 Na 1 8.757018 0.242982
108 Na 1 8.547333 0.452667
109 Na 1 8.450463 0.549537
110 Na 1 8.401406 0.598594
111 Na 1 8.500370 0.499630
112 Na 1 8.840088 0.159912
113 Na 1 8.645651 0.354349
114 Na 1 8.653458 0.346542
115 Na 1 8.781382 0.218618
116 Na 1 8.556879 0.443121
117 P 2 4.664221 0.335779
118 O 3 6.240145 -0.240145
119 O 3 6.298957 -0.298957
120 O 3 6.095910 -0.095910
121 O 3 6.549435 -0.549435
122 P 2 4.651104 0.348896
123 O 3 6.418221 -0.418221
124 O 3 6.291083 -0.291083
125 O 3 6.450862 -0.450862
126 P 2 4.695118 0.304882
127 O 3 6.196116 -0.196116
128 O 3 6.383436 -0.383436
129 O 3 6.143262 -0.143262
130 O 3 6.276946 -0.276946
131 P 2 4.669048 0.330952
132 O 3 6.267167 -0.267167
133 O 3 6.259567 -0.259567
134 O 3 6.208253 -0.208253
135 P 2 4.702490 0.297510
136 O 3 6.274166 -0.274166
137 O 3 6.367932 -0.367932
138 O 3 6.187966 -0.187966
139 O 3 6.381836 -0.381836
140 P 2 4.574358 0.425642
141 O 3 6.316864 -0.316864
142 O 3 6.190258 -0.190258
143 O 3 6.209826 -0.209826
144 P 2 4.707466 0.292534
145 O 3 6.373855 -0.373855
146 O 3 6.380697 -0.380697
147 O 3 6.156204 -0.156204
148 O 3 6.387321 -0.387321
149 P 2 4.712327 0.287673
150 O 3 6.413950 -0.413950
151 O 3 6.383171 -0.383171
152 O 3 6.327627 -0.327627
153 P 2 4.749796 0.250204
154 O 3 6.334096 -0.334096
155 O 3 6.369529 -0.369529
156 O 3 6.055478 -0.055478
157 O 3 6.310454 -0.310454
158 P 2 4.738281 0.261719
159 O 3 6.326180 -0.326180
160 O 3 6.239633 -0.239633
161 O 3 6.405658 -0.405658
162 P 2 4.645844 0.354156
163 O 3 6.331138 -0.331138
164 O 3 6.391583 -0.391583
165 O 3 6.136525 -0.136525
166 O 3 6.371034 -0.371034
167 P 2 4.478379 0.521621
168 O 3 6.259827 -0.259827
169 O 3 6.285293 -0.285293
170 O 3 6.252989 -0.252989
171 P 2 4.659776 0.340224
172 O 3 6.312693 -0.312693
173 O 3 6.490455 -0.490455
174 O 3 6.192868 -0.192868
175 O 3 6.477792 -0.477792
176 P 2 4.620747 0.379253
177 O 3 6.435478 -0.435478
178 O 3 6.408406 -0.408406
179 O 3 6.336640 -0.336640
180 P 2 4.632233 0.367767
181 O 3 6.163901 -0.163901
182 O 3 6.407708 -0.407708
183 O 3 6.110249 -0.110249
184 O 3 6.418776 -0.418776
185 P 2 4.633559 0.366441
186 O 3 6.354702 -0.354702
187 O 3 6.230359 -0.230359
188 O 3 6.239771 -0.239771
189 P 2 4.689080 0.310920
190 O 3 6.265210 -0.265210
191 O 3 6.369076 -0.369076
192 O 3 6.112841 -0.112841
193 O 3 6.394970 -0.394970
194 P 2 4.618102 0.381898
195 O 3 6.261634 -0.261634
196 O 3 6.378071 -0.378071
197 O 3 6.420121 -0.420121
198 P 2 4.708965 0.291035
199 O 3 6.168786 -0.168786
200 O 3 6.407090 -0.407090
201 O 3 6.144836 -0.144836
202 O 3 6.299784 -0.299784
203 P 2 4.737074 0.262926
204 O 3 6.051244 -0.051244
205 O 3 6.384292 -0.384292
206 O 3 6.375984 -0.375984
207 P 2 4.706468 0.293532
208 O 3 6.210521 -0.210521
209 O 3 6.434055 -0.434055
210 O 3 6.073345 -0.073345
211 O 3 6.308202 -0.308202
212 P 2 4.730586 0.269414
213 O 3 6.313581 -0.313581
214 O 3 6.297102 -0.297102
215 O 3 6.372250 -0.372250
216 P 2 4.645980 0.354020
217 O 3 6.304927 -0.304927
218 O 3 6.350166 -0.350166
219 O 3 6.129513 -0.129513
220 O 3 6.173874 -0.173874
221 P 2 4.717765 0.282235
222 O 3 6.330930 -0.330930
223 O 3 6.237812 -0.237812
224 O 3 6.386099 -0.386099
225 P 2 4.835515 0.164485
226 S 4 6.086870 -0.086870
227 P 2 4.775921 0.224079
228 S 4 6.423651 -0.423651
229 S 4 6.300779 -0.300779
230 S 4 6.480754 -0.480754
231 S 4 6.533983 -0.533983
232 S 4 6.132010 -0.132010
233 S 4 6.170084 -0.170084
234 P 2 4.829060 0.170940
235 S 4 6.086101 -0.086101
236 P 2 4.868449 0.131551
237 S 4 6.185528 -0.185528
238 S 4 6.210208 -0.210208
239 S 4 5.952242 0.047758
240 S 4 6.270977 -0.270977
241 S 4 6.192215 -0.192215
242 S 4 6.238190 -0.238190
243 P 2 4.824349 0.175651
244 S 4 5.901970 0.098030
245 P 2 4.787734 0.212266
246 S 4 6.460866 -0.460866
247 S 4 6.539007 -0.539007
248 S 4 6.257985 -0.257985
249 S 4 6.441844 -0.441844
250 S 4 6.328102 -0.328102
251 S 4 6.161474 -0.161474
252 P 2 4.858703 0.141297
253 S 4 6.165193 -0.165193
254 P 2 4.745364 0.254636
255 S 4 6.349497 -0.349497
256 S 4 6.087065 -0.087065
257 S 4 6.555806 -0.555806
258 S 4 6.394655 -0.394655
259 S 4 6.150851 -0.150851
260 S 4 6.057681 -0.057681
261 P 2 4.898032 0.101968
262 S 4 6.242124 -0.242124
263 P 2 4.896201 0.103799
264 S 4 6.012537 -0.012537
265 S 4 6.294714 -0.294714
266 S 4 6.262698 -0.262698
267 S 4 6.316419 -0.316419
268 S 4 6.147156 -0.147156
269 S 4 5.971252 0.028748
270 P 2 4.843924 0.156076
271 S 4 6.109271 -0.109271
272 P 2 4.816563 0.183437
273 S 4 6.234049 -0.234049
274 S 4 6.188936 -0.188936
275 S 4 6.093980 -0.093980
276 S 4 6.459762 -0.459762
277 S 4 6.270261 -0.270261
278 S 4 6.321254 -0.321254
279 P 2 4.848868 0.151132
280 S 4 6.131498 -0.131498
281 P 2 4.809548 0.190452
282 S 4 6.394323 -0.394323
283 S 4 6.539152 -0.539152
284 S 4 6.372096 -0.372096
285 S 4 6.488850 -0.488850
286 S 4 6.297733 -0.297733
287 S 4 6.245631 -0.245631
288 P 2 4.867519 0.132481
289 S 4 6.116949 -0.116949
290 P 2 4.934224 0.065776
291 S 4 6.118640 -0.118640
292 S 4 6.482204 -0.482204
293 S 4 5.991919 0.008081
294 S 4 6.084205 -0.084205
295 S 4 6.029202 -0.029202
296 S 4 6.128711 -0.128711
297 P 2 4.823522 0.176478
298 S 4 6.124663 -0.124663
299 P 2 4.830840 0.169160
300 S 4 6.452749 -0.452749
301 S 4 6.352938 -0.352938
302 S 4 6.373422 -0.373422
303 S 4 6.400961 -0.400961
304 S 4 6.195536 -0.195536
305 S 4 6.297718 -0.297718
306 P 2 4.865725 0.134275
307 S 4 6.075682 -0.075682
308 P 2 4.818987 0.181013
309 S 4 6.291789 -0.291789
310 S 4 6.515824 -0.515824
311 S 4 6.374080 -0.374080
312 S 4 6.458074 -0.458074
313 S 4 6.277913 -0.277913
314 S 4 6.041742 -0.041742
315 P 2 4.772945 0.227055
316 S 4 6.259353 -0.259353
317 P 2 4.789336 0.210664
318 S 4 6.348499 -0.348499
319 S 4 6.297725 -0.297725
320 S 4 6.308782 -0.308782
321 S 4 6.295997 -0.295997
322 S 4 6.248212 -0.248212
323 S 4 6.292137 -0.292137
324 P 2 4.882646 0.117354
325 S 4 6.119181 -0.119181
326 P 2 4.719579 0.280421
327 S 4 6.366846 -0.366846
328 S 4 6.435135 -0.435135
329 S 4 6.402052 -0.402052
330 S 4 6.468211 -0.468211
331 S 4 6.237213 -0.237213
332 S 4 6.075813 -0.075813
333 P 2 4.907764 0.092236
334 S 4 6.240998 -0.240998
335 P 2 4.883921 0.116079
336 S 4 6.317942 -0.317942
337 S 4 6.361937 -0.361937
338 S 4 6.419525 -0.419525
339 S 4 6.074717 -0.074717
340 S 4 6.268691 -0.268691
341 S 4 6.189798 -0.189798
342 P 2 4.890289 0.109711
343 S 4 6.102429 -0.102429
344 P 2 4.814362 0.185638
345 S 4 6.299664 -0.299664
346 S 4 6.308966 -0.308966
347 S 4 6.423582 -0.423582
348 S 4 6.270031 -0.270031
349 S 4 6.198042 -0.198042
350 S 4 6.318054 -0.318054
351 P 2 4.818792 0.181208
352 S 4 5.978951 0.021049
353 P 2 4.795928 0.204072
354 S 4 6.273269 -0.273269
355 S 4 6.512097 -0.512097
356 S 4 6.316453 -0.316453
357 S 4 6.338839 -0.338839
358 S 4 6.180278 -0.180278
359 S 4 6.190087 -0.190087
360 P 2 4.808246 0.191754
361 S 4 6.135529 -0.135529
362 P 2 4.926990 0.073010
363 S 4 6.005000 -0.005000
364 S 4 6.323144 -0.323144
365 S 4 6.607824 -0.607824
366 S 4 5.884081 0.115919
367 S 4 6.298657 -0.298657
368 S 4 6.207523 -0.207523
369 P 2 4.914423 0.085577
370 S 4 6.184856 -0.184856
371 P 2 4.772804 0.227196
372 S 4 6.310024 -0.310024
373 S 4 6.476640 -0.476640
374 S 4 6.198150 -0.198150
375 S 4 6.326786 -0.326786
376 S 4 5.705506 0.294494
377 S 4 6.284472 -0.284472
# Total charge 2552.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.441 -0.441
2 Na 1 9.000 9.941 -0.941
3 Na 1 9.000 9.257 -0.257
4 Na 1 9.000 9.187 -0.187
5 Na 1 9.000 9.357 -0.357
6 Na 1 9.000 9.102 -0.102
7 Na 1 9.000 9.260 -0.260
8 Na 1 9.000 9.014 -0.014
9 Na 1 9.000 9.154 -0.154
10 Na 1 9.000 9.028 -0.028
11 Na 1 9.000 9.587 -0.587
12 Na 1 9.000 10.317 -1.317
13 Na 1 9.000 8.928 0.072
14 Na 1 9.000 9.550 -0.550
15 Na 1 9.000 10.075 -1.075
16 Na 1 9.000 9.093 -0.093
17 Na 1 9.000 9.986 -0.986
18 Na 1 9.000 8.991 0.009
19 Na 1 9.000 9.482 -0.482
20 Na 1 9.000 9.356 -0.356
21 Na 1 9.000 9.648 -0.648
22 Na 1 9.000 9.040 -0.040
23 Na 1 9.000 8.997 0.003
24 Na 1 9.000 9.482 -0.482
25 Na 1 9.000 9.243 -0.243
26 Na 1 9.000 10.536 -1.536
27 Na 1 9.000 9.897 -0.897
28 Na 1 9.000 9.458 -0.458
29 Na 1 9.000 9.059 -0.059
30 Na 1 9.000 9.415 -0.415
31 Na 1 9.000 9.350 -0.350
32 Na 1 9.000 9.025 -0.025
33 Na 1 9.000 9.167 -0.167
34 Na 1 9.000 9.167 -0.167
35 Na 1 9.000 9.213 -0.213
36 Na 1 9.000 9.700 -0.700
37 Na 1 9.000 9.306 -0.306
38 Na 1 9.000 9.222 -0.222
39 Na 1 9.000 8.988 0.012
40 Na 1 9.000 9.050 -0.050
41 Na 1 9.000 9.601 -0.601
42 Na 1 9.000 9.239 -0.239
43 Na 1 9.000 8.907 0.093
44 Na 1 9.000 9.422 -0.422
45 Na 1 9.000 9.342 -0.342
46 Na 1 9.000 9.069 -0.069
47 Na 1 9.000 8.997 0.003
48 Na 1 9.000 9.275 -0.275
49 Na 1 9.000 9.899 -0.899
50 Na 1 9.000 9.166 -0.166
51 Na 1 9.000 9.403 -0.403
52 Na 1 9.000 9.368 -0.368
53 Na 1 9.000 10.370 -1.370
54 Na 1 9.000 9.274 -0.274
55 Na 1 9.000 8.914 0.086
56 Na 1 9.000 9.693 -0.693
57 Na 1 9.000 9.953 -0.953
58 Na 1 9.000 8.980 0.020
59 Na 1 9.000 9.525 -0.525
60 Na 1 9.000 9.018 -0.018
61 Na 1 9.000 8.839 0.161
62 Na 1 9.000 9.582 -0.582
63 Na 1 9.000 9.236 -0.236
64 Na 1 9.000 9.220 -0.220
65 Na 1 9.000 9.675 -0.675
66 Na 1 9.000 9.248 -0.248
67 Na 1 9.000 9.216 -0.216
68 Na 1 9.000 9.998 -0.998
69 Na 1 9.000 9.359 -0.359
70 Na 1 9.000 9.366 -0.366
71 Na 1 9.000 8.778 0.222
72 Na 1 9.000 9.242 -0.242
73 Na 1 9.000 9.259 -0.259
74 Na 1 9.000 9.244 -0.244
75 Na 1 9.000 9.393 -0.393
76 Na 1 9.000 9.236 -0.236
77 Na 1 9.000 9.396 -0.396
78 Na 1 9.000 9.472 -0.472
79 Na 1 9.000 9.317 -0.317
80 Na 1 9.000 9.175 -0.175
81 Na 1 9.000 9.497 -0.497
82 Na 1 9.000 10.089 -1.089
83 Na 1 9.000 9.060 -0.060
84 Na 1 9.000 9.033 -0.033
85 Na 1 9.000 8.987 0.013
86 Na 1 9.000 9.158 -0.158
87 Na 1 9.000 9.158 -0.158
88 Na 1 9.000 9.323 -0.323
89 Na 1 9.000 9.673 -0.673
90 Na 1 9.000 9.524 -0.524
91 Na 1 9.000 9.234 -0.234
92 Na 1 9.000 9.505 -0.505
93 Na 1 9.000 9.594 -0.594
94 Na 1 9.000 9.243 -0.243
95 Na 1 9.000 9.305 -0.305
96 Na 1 9.000 9.156 -0.156
97 Na 1 9.000 9.403 -0.403
98 Na 1 9.000 9.048 -0.048
99 Na 1 9.000 9.467 -0.467
100 Na 1 9.000 8.989 0.011
101 Na 1 9.000 9.131 -0.131
102 Na 1 9.000 8.987 0.013
103 Na 1 9.000 9.922 -0.922
104 Na 1 9.000 8.963 0.037
105 Na 1 9.000 9.430 -0.430
106 Na 1 9.000 9.537 -0.537
107 Na 1 9.000 9.322 -0.322
108 Na 1 9.000 9.007 -0.007
109 Na 1 9.000 9.261 -0.261
110 Na 1 9.000 9.549 -0.549
111 Na 1 9.000 9.563 -0.563
112 Na 1 9.000 9.115 -0.115
113 Na 1 9.000 8.990 0.010
114 Na 1 9.000 8.997 0.003
115 Na 1 9.000 9.255 -0.255
116 Na 1 9.000 9.473 -0.473
117 P 2 5.000 3.636 1.364
118 O 3 6.000 6.529 -0.529
119 O 3 6.000 6.528 -0.528
120 O 3 6.000 6.496 -0.496
121 O 3 6.000 6.396 -0.396
122 P 2 5.000 3.582 1.418
123 O 3 6.000 6.495 -0.495
124 O 3 6.000 6.466 -0.466
125 O 3 6.000 6.439 -0.439
126 P 2 5.000 3.552 1.448
127 O 3 6.000 6.522 -0.522
128 O 3 6.000 6.536 -0.536
129 O 3 6.000 6.509 -0.509
130 O 3 6.000 6.574 -0.574
131 P 2 5.000 3.604 1.396
132 O 3 6.000 6.571 -0.571
133 O 3 6.000 6.587 -0.587
134 O 3 6.000 6.588 -0.588
135 P 2 5.000 3.625 1.375
136 O 3 6.000 6.542 -0.542
137 O 3 6.000 6.577 -0.577
138 O 3 6.000 6.477 -0.477
139 O 3 6.000 6.345 -0.345
140 P 2 5.000 3.720 1.280
141 O 3 6.000 6.240 -0.240
142 O 3 6.000 6.383 -0.383
143 O 3 6.000 6.514 -0.514
144 P 2 5.000 3.598 1.402
145 O 3 6.000 6.446 -0.446
146 O 3 6.000 6.390 -0.390
147 O 3 6.000 6.491 -0.491
148 O 3 6.000 6.536 -0.536
149 P 2 5.000 3.621 1.379
150 O 3 6.000 6.572 -0.572
151 O 3 6.000 6.357 -0.357
152 O 3 6.000 6.505 -0.505
153 P 2 5.000 3.513 1.487
154 O 3 6.000 6.409 -0.409
155 O 3 6.000 6.555 -0.555
156 O 3 6.000 6.453 -0.453
157 O 3 6.000 6.419 -0.419
158 P 2 5.000 3.483 1.517
159 O 3 6.000 6.496 -0.496
160 O 3 6.000 6.477 -0.477
161 O 3 6.000 6.418 -0.418
162 P 2 5.000 3.595 1.405
163 O 3 6.000 6.447 -0.447
164 O 3 6.000 6.506 -0.506
165 O 3 6.000 6.514 -0.514
166 O 3 6.000 6.440 -0.440
167 P 2 5.000 3.625 1.375
168 O 3 6.000 6.528 -0.528
169 O 3 6.000 6.463 -0.463
170 O 3 6.000 6.475 -0.475
171 P 2 5.000 3.680 1.320
172 O 3 6.000 6.529 -0.529
173 O 3 6.000 6.367 -0.367
174 O 3 6.000 6.479 -0.479
175 O 3 6.000 6.504 -0.504
176 P 2 5.000 3.742 1.258
177 O 3 6.000 6.528 -0.528
178 O 3 6.000 6.439 -0.439
179 O 3 6.000 6.386 -0.386
180 P 2 5.000 3.648 1.352
181 O 3 6.000 6.610 -0.610
182 O 3 6.000 6.499 -0.499
183 O 3 6.000 6.527 -0.527
184 O 3 6.000 6.533 -0.533
185 P 2 5.000 3.591 1.409
186 O 3 6.000 6.519 -0.519
187 O 3 6.000 6.442 -0.442
188 O 3 6.000 6.391 -0.391
189 P 2 5.000 3.632 1.368
190 O 3 6.000 6.508 -0.508
191 O 3 6.000 6.568 -0.568
192 O 3 6.000 6.489 -0.489
193 O 3 6.000 6.474 -0.474
194 P 2 5.000 3.720 1.280
195 O 3 6.000 6.544 -0.544
196 O 3 6.000 6.436 -0.436
197 O 3 6.000 6.444 -0.444
198 P 2 5.000 3.669 1.331
199 O 3 6.000 6.543 -0.543
200 O 3 6.000 6.462 -0.462
201 O 3 6.000 6.527 -0.527
202 O 3 6.000 6.701 -0.701
203 P 2 5.000 3.589 1.411
204 O 3 6.000 6.730 -0.730
205 O 3 6.000 6.425 -0.425
206 O 3 6.000 6.504 -0.504
207 P 2 5.000 3.592 1.408
208 O 3 6.000 6.595 -0.595
209 O 3 6.000 6.474 -0.474
210 O 3 6.000 6.524 -0.524
211 O 3 6.000 6.510 -0.510
212 P 2 5.000 3.532 1.468
213 O 3 6.000 6.599 -0.599
214 O 3 6.000 6.470 -0.470
215 O 3 6.000 6.361 -0.361
216 P 2 5.000 3.673 1.327
217 O 3 6.000 6.535 -0.535
218 O 3 6.000 6.466 -0.466
219 O 3 6.000 6.475 -0.475
220 O 3 6.000 6.440 -0.440
221 P 2 5.000 3.509 1.491
222 O 3 6.000 6.493 -0.493
223 O 3 6.000 6.423 -0.423
224 O 3 6.000 6.466 -0.466
225 P 2 5.000 4.517 0.483
226 S 4 6.000 5.913 0.087
227 P 2 5.000 4.514 0.486
228 S 4 6.000 5.799 0.201
229 S 4 6.000 5.882 0.118
230 S 4 6.000 5.401 0.599
231 S 4 6.000 5.750 0.250
232 S 4 6.000 5.909 0.091
233 S 4 6.000 5.914 0.086
234 P 2 5.000 4.523 0.477
235 S 4 6.000 5.738 0.262
236 P 2 5.000 4.479 0.521
237 S 4 6.000 5.795 0.205
238 S 4 6.000 5.696 0.304
239 S 4 6.000 5.315 0.685
240 S 4 6.000 5.601 0.399
241 S 4 6.000 5.732 0.268
242 S 4 6.000 5.946 0.054
243 P 2 5.000 4.477 0.523
244 S 4 6.000 5.827 0.173
245 P 2 5.000 4.554 0.446
246 S 4 6.000 5.699 0.301
247 S 4 6.000 5.480 0.520
248 S 4 6.000 5.891 0.109
249 S 4 6.000 5.742 0.258
250 S 4 6.000 5.753 0.247
251 S 4 6.000 5.666 0.334
252 P 2 5.000 4.565 0.435
253 S 4 6.000 5.909 0.091
254 P 2 5.000 4.541 0.459
255 S 4 6.000 5.754 0.246
256 S 4 6.000 6.050 -0.050
257 S 4 6.000 5.584 0.416
258 S 4 6.000 5.766 0.234
259 S 4 6.000 5.943 0.057
260 S 4 6.000 5.843 0.157
261 P 2 5.000 4.525 0.475
262 S 4 6.000 5.600 0.400
263 P 2 5.000 4.486 0.514
264 S 4 6.000 5.557 0.443
265 S 4 6.000 5.785 0.215
266 S 4 6.000 5.917 0.083
267 S 4 6.000 6.007 -0.007
268 S 4 6.000 5.962 0.038
269 S 4 6.000 5.936 0.064
270 P 2 5.000 4.506 0.494
271 S 4 6.000 5.905 0.095
272 P 2 5.000 4.541 0.459
273 S 4 6.000 5.656 0.344
274 S 4 6.000 5.870 0.130
275 S 4 6.000 5.941 0.059
276 S 4 6.000 5.697 0.303
277 S 4 6.000 5.872 0.128
278 S 4 6.000 5.773 0.227
279 P 2 5.000 4.490 0.510
280 S 4 6.000 5.663 0.337
281 P 2 5.000 4.478 0.522
282 S 4 6.000 5.754 0.246
283 S 4 6.000 5.653 0.347
284 S 4 6.000 5.735 0.265
285 S 4 6.000 5.671 0.329
286 S 4 6.000 5.774 0.226
287 S 4 6.000 5.787 0.213
288 P 2 5.000 4.368 0.632
289 S 4 6.000 5.820 0.180
290 P 2 5.000 4.572 0.428
291 S 4 6.000 5.748 0.252
292 S 4 6.000 5.586 0.414
293 S 4 6.000 5.938 0.062
294 S 4 6.000 5.864 0.136
295 S 4 6.000 5.842 0.158
296 S 4 6.000 5.701 0.299
297 P 2 5.000 4.378 0.622
298 S 4 6.000 5.715 0.285
299 P 2 5.000 4.471 0.529
300 S 4 6.000 5.659 0.341
301 S 4 6.000 5.450 0.550
302 S 4 6.000 5.546 0.454
303 S 4 6.000 5.815 0.185
304 S 4 6.000 6.012 -0.012
305 S 4 6.000 5.762 0.238
306 P 2 5.000 4.551 0.449
307 S 4 6.000 5.867 0.133
308 P 2 5.000 4.525 0.475
309 S 4 6.000 5.847 0.153
310 S 4 6.000 5.542 0.458
311 S 4 6.000 5.893 0.107
312 S 4 6.000 5.675 0.325
313 S 4 6.000 5.951 0.049
314 S 4 6.000 5.807 0.193
315 P 2 5.000 4.512 0.488
316 S 4 6.000 5.507 0.493
317 P 2 5.000 4.494 0.506
318 S 4 6.000 5.711 0.289
319 S 4 6.000 5.806 0.194
320 S 4 6.000 5.763 0.237
321 S 4 6.000 5.678 0.322
322 S 4 6.000 5.687 0.313
323 S 4 6.000 5.834 0.166
324 P 2 5.000 4.415 0.585
325 S 4 6.000 5.680 0.320
326 P 2 5.000 4.526 0.474
327 S 4 6.000 5.631 0.369
328 S 4 6.000 5.586 0.414
329 S 4 6.000 5.788 0.212
330 S 4 6.000 5.673 0.327
331 S 4 6.000 5.936 0.064
332 S 4 6.000 5.265 0.735
333 P 2 5.000 4.517 0.483
334 S 4 6.000 5.781 0.219
335 P 2 5.000 4.519 0.481
336 S 4 6.000 5.838 0.162
337 S 4 6.000 5.920 0.080
338 S 4 6.000 5.708 0.292
339 S 4 6.000 5.878 0.122
340 S 4 6.000 5.666 0.334
341 S 4 6.000 5.771 0.229
342 P 2 5.000 4.415 0.585
343 S 4 6.000 5.791 0.209
344 P 2 5.000 4.526 0.474
345 S 4 6.000 5.702 0.298
346 S 4 6.000 5.873 0.127
347 S 4 6.000 5.964 0.036
348 S 4 6.000 5.901 0.099
349 S 4 6.000 6.047 -0.047
350 S 4 6.000 5.550 0.450
351 P 2 5.000 4.537 0.463
352 S 4 6.000 5.711 0.289
353 P 2 5.000 4.500 0.500
354 S 4 6.000 5.883 0.117
355 S 4 6.000 5.382 0.618
356 S 4 6.000 5.878 0.122
357 S 4 6.000 5.730 0.270
358 S 4 6.000 5.777 0.223
359 S 4 6.000 5.725 0.275
360 P 2 5.000 4.532 0.468
361 S 4 6.000 5.732 0.268
362 P 2 5.000 4.400 0.600
363 S 4 6.000 5.933 0.067
364 S 4 6.000 5.246 0.754
365 S 4 6.000 5.580 0.420
366 S 4 6.000 5.260 0.740
367 S 4 6.000 5.756 0.244
368 S 4 6.000 5.645 0.355
369 P 2 5.000 4.456 0.544
370 S 4 6.000 5.695 0.305
371 P 2 5.000 4.431 0.569
372 S 4 6.000 5.817 0.183
373 S 4 6.000 5.746 0.254
374 S 4 6.000 5.907 0.093
375 S 4 6.000 5.590 0.410
376 S 4 6.000 5.377 0.623
377 S 4 6.000 5.450 0.550
Total Charge -0.002
!-----------------------------------------------------------------------------!
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2400599460 311.7599400540
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -7245.4549878336 -6933.6950720308
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999757488
Total charge density (r-space): 0.0000242512
Total Rho_soft + Rho0_soft (g-space): 0.0000018275
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -8415.720263821953267
STRESS TENSOR [GPa]
X Y Z
X 9.68088914 -1.03511190 -0.85095760
Y -1.03511190 6.36960309 0.42758458
Z -0.85095760 0.42758458 6.06569031
1/3 Trace(stress tensor): 7.37206085E+00
Det(stress tensor) : 3.61903001E+02
EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
5.75894836 6.16667228 10.19056191
0.04982075 0.35203424 0.93466025
-0.51482081 0.81097015 -0.27800530
0.85584895 0.46733211 -0.22163769
-------- Informations at step = 0 ------------
Optimization Method = BFGS
Total Energy = -8415.7202638220
Internal Pressure [bar] = 73720.6084828122
Used time = 883.378
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 1
--------------------------
Step is scaled; Scaling factor = 0.13217
CELL| Volume [angstrom^3]: 8303.766
CELL| Vector a [angstrom]: 20.250 0.000 0.000 |a| = 20.250
CELL| Vector b [angstrom]: 0.000 20.250 0.000 |b| = 20.250
CELL| Vector c [angstrom]: 0.000 0.000 20.250 |c| = 20.250
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
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 17562753 cutoff [a.u.] 250.00
count for grid 2: 8079949 cutoff [a.u.] 83.33
count for grid 3: 7528473 cutoff [a.u.] 27.78
count for grid 4: 2852179 cutoff [a.u.] 9.26
count for grid 5: 776543 cutoff [a.u.] 3.09
total gridlevel count : 36799897
PW_GRID| Information for grid number 506
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 144 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 250.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -137 137 Points: 275
PW_GRID| Bounds 2 -137 137 Points: 275
PW_GRID| Bounds 3 -137 137 Points: 275
PW_GRID| Volume element (a.u.^3) 0.2694E-02 Volume (a.u.^3) 56036.5887
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 144422.7 144650 144375
PW_GRID| G-Rays 525.2 526 525
PW_GRID| Real Space Points 144422.7 151250 75625
PW_GRID| Information for grid number 507
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 144 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 83.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -80 79 Points: 160
PW_GRID| Bounds 2 -80 79 Points: 160
PW_GRID| Bounds 3 -80 79 Points: 160
PW_GRID| Volume element (a.u.^3) 0.1368E-01 Volume (a.u.^3) 56036.5887
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 28444.4 28800 28160
PW_GRID| G-Rays 177.8 180 176
PW_GRID| Real Space Points 28444.4 51200 25600
PW_GRID| Information for grid number 508
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 27.8
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -48 47 Points: 96
PW_GRID| Bounds 2 -48 47 Points: 96
PW_GRID| Bounds 3 -48 47 Points: 96
PW_GRID| Volume element (a.u.^3) 0.6334E-01 Volume (a.u.^3) 56036.5887
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 6144.0 6240 6048
PW_GRID| G-Rays 64.0 65 63
PW_GRID| Real Space Points 6144.0 6144 6144
PW_GRID| Information for grid number 509
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 9.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -27 26 Points: 54
PW_GRID| Bounds 2 -27 26 Points: 54
PW_GRID| Bounds 3 -27 26 Points: 54
PW_GRID| Volume element (a.u.^3) 0.3559 Volume (a.u.^3) 56036.5887
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 1093.5 1188 1026
PW_GRID| G-Rays 20.2 22 19
PW_GRID| Real Space Points 1093.5 1350 864
PW_GRID| Information for grid number 510
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 3.1
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -16 15 Points: 32
PW_GRID| Bounds 2 -16 15 Points: 32
PW_GRID| Bounds 3 -16 15 Points: 32
PW_GRID| Volume element (a.u.^3) 1.710 Volume (a.u.^3) 56036.5887
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 227.6 256 192
PW_GRID| G-Rays 7.1 8 6
PW_GRID| Real Space Points 227.6 288 128
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 506
RS_GRID| Bounds 1 -137 137 Points: 275
RS_GRID| Bounds 2 -137 137 Points: 275
RS_GRID| Bounds 3 -137 137 Points: 275
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 28
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 28
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 28
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 124.8 125 124
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 101.8 102 101
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 101.8 102 101
RS_GRID| Information for grid number 507
RS_GRID| Bounds 1 -80 79 Points: 160
RS_GRID| Bounds 2 -80 79 Points: 160
RS_GRID| Bounds 3 -80 79 Points: 160
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 27
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 27
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 27
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 94.0 94 94
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 80.7 81 80
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 80.7 81 80
RS_GRID| Information for grid number 508
RS_GRID| Bounds 1 -48 47 Points: 96
RS_GRID| Bounds 2 -48 47 Points: 96
RS_GRID| Bounds 3 -48 47 Points: 96
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 509
RS_GRID| Bounds 1 -27 26 Points: 54
RS_GRID| Bounds 2 -27 26 Points: 54
RS_GRID| Bounds 3 -27 26 Points: 54
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 510
RS_GRID| Bounds 1 -16 15 Points: 32
RS_GRID| Bounds 2 -16 15 Points: 32
RS_GRID| Bounds 3 -16 15 Points: 32
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 215218
Total number of matrix elements: 116129359
Average number of particle pairs: 1495
Maximum number of particle pairs: 1620
Average number of matrix element: 806454
Maximum number of matrix elements: 871475
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 71180
Percentage non-zero blocks: 99.90
Average number of blocks per CPU: 495
Maximum number of blocks per CPU: 534
Average number of matrix elements per CPU: 270295
Maximum number of matrix elements per CPU: 292167
Number of electrons: 2552
Number of occupied orbitals: 1276
Number of molecular orbitals: 1276
Number of orbital functions: 8816
Number of independent orbital functions: 8816
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 0
B(1) = 1.000000
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.3808505799 311.6191494201
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6728.6505056290 -6417.0313759523
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999802567
Total charge density (r-space): 0.0000197433
Total Rho_soft + Rho0_soft (g-space): -0.0000026531
1 OT CG 0.80E-01 6.1 0.00033051 -8416.9159374180 -8.42E+03
Trace(PS): 2552.0000000001
Electronic density on regular grids: -2240.1867780349 311.8132219651
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6722.0019177034 -6410.1887153759
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999803625
Total charge density (r-space): 0.0000196375
Total Rho_soft + Rho0_soft (g-space): -0.0000027570
2 OT LS 0.82E-01 5.6 -8416.9661898870
Trace(PS): 2552.0000000001
Electronic density on regular grids: -2240.1823307905 311.8176692095
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6721.8527942844 -6410.0351447098
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999803650
Total charge density (r-space): 0.0000196350
Total Rho_soft + Rho0_soft (g-space): -0.0000027595
3 OT CG 0.82E-01 7.0 0.00043940 -8416.9662154132 -5.03E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9944000560 312.0055999440
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6711.7261058216 -6399.7205251175
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999807601
Total charge density (r-space): 0.0000192399
Total Rho_soft + Rho0_soft (g-space): -0.0000031529
4 OT LS 0.25E-01 5.6 -8416.8542440264
Trace(PS): 2552.0000000002
Electronic density on regular grids: -2240.1265660753 311.8734339247
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6718.6113894805 -6406.7379750756
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999804802
Total charge density (r-space): 0.0000195198
Total Rho_soft + Rho0_soft (g-space): -0.0000028741
5 OT CG 0.25E-01 7.0 0.00025405 -8416.9934747291 -2.73E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1885754273 311.8114245727
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6719.0993110049 -6407.2879058780
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999805542
Total charge density (r-space): 0.0000194458
Total Rho_soft + Rho0_soft (g-space): -0.0000029488
6 OT LS 0.39E-01 5.6 -8417.0058202386
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2225881025 311.7774118975
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6719.3811439132 -6407.6037514202
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999805955
Total charge density (r-space): 0.0000194045
Total Rho_soft + Rho0_soft (g-space): -0.0000029905
7 OT CG 0.39E-01 7.1 0.00019846 -8417.0076014442 -1.41E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.3254281069 311.6745718931
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6722.0943993897 -6410.4198468393
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999806572
Total charge density (r-space): 0.0000193428
Total Rho_soft + Rho0_soft (g-space): -0.0000030532
8 OT LS 0.27E-01 7.1 -8417.0125532992
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2947938380 311.7052061620
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6721.2790511843 -6409.5738643837
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999806387
Total charge density (r-space): 0.0000193613
Total Rho_soft + Rho0_soft (g-space): -0.0000030343
9 OT CG 0.27E-01 7.1 0.00012365 -8417.0136488713 -6.05E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.3176716984 311.6823283016
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6722.9773180821 -6411.2950091478
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999806327
Total charge density (r-space): 0.0000193673
Total Rho_soft + Rho0_soft (g-space): -0.0000030286
10 OT LS 0.36E-01 5.6 -8417.0165723614
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.3251189427 311.6748810573
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6723.5322085676 -6411.8573468795
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999806308
Total charge density (r-space): 0.0000193692
Total Rho_soft + Rho0_soft (g-space): -0.0000030267
11 OT CG 0.36E-01 7.1 0.00009802 -8417.0167607193 -3.11E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.3284157722 311.6715842278
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6725.2379890696 -6413.5664242357
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999806061
Total charge density (r-space): 0.0000193939
Total Rho_soft + Rho0_soft (g-space): -0.0000030021
12 OT LS 0.33E-01 5.6 -8417.0185510582
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.3281639896 311.6718360104
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6725.1048686846 -6413.4330520661
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999806080
Total charge density (r-space): 0.0000193920
Total Rho_soft + Rho0_soft (g-space): -0.0000030040
13 OT CG 0.33E-01 7.1 0.00007280 -8417.0185639560 -1.80E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.3213782422 311.6786217578
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6725.6819460902 -6414.0033437409
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999805915
Total charge density (r-space): 0.0000194085
Total Rho_soft + Rho0_soft (g-space): -0.0000029874
14 OT LS 0.36E-01 5.6 -8417.0196389251
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.3207791867 311.6792208133
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6725.7327425355 -6414.0535411321
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999805901
Total charge density (r-space): 0.0000194099
Total Rho_soft + Rho0_soft (g-space): -0.0000029860
15 OT CG 0.36E-01 7.1 0.00005955 -8417.0196459980 -1.08E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.3126042173 311.6873957827
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6725.7313877938 -6414.0440114306
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999805805
Total charge density (r-space): 0.0000194195
Total Rho_soft + Rho0_soft (g-space): -0.0000029764
16 OT LS 0.40E-01 5.6 -8417.0204370070
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.3117697192 311.6882302808
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6725.7313147371 -6414.0431038767
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999805796
Total charge density (r-space): 0.0000194204
Total Rho_soft + Rho0_soft (g-space): -0.0000029754
17 OT CG 0.40E-01 7.1 0.00005475 -8417.0204438234 -7.98E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.3038346023 311.6961653977
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6725.5043133252 -6413.8081673554
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999805721
Total charge density (r-space): 0.0000194279
Total Rho_soft + Rho0_soft (g-space): -0.0000029679
18 OT LS 0.43E-01 7.2 -8417.0211671460
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.3032104307 311.6967895693
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6725.4865331961 -6413.7897630553
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999805715
Total charge density (r-space): 0.0000194285
Total Rho_soft + Rho0_soft (g-space): -0.0000029673
19 OT CG 0.43E-01 7.1 0.00005391 -8417.0211710049 -7.27E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2975100066 311.7024899934
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6725.3298666030 -6413.6273960483
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999805614
Total charge density (r-space): 0.0000194386
Total Rho_soft + Rho0_soft (g-space): -0.0000029571
20 OT LS 0.40E-01 5.6 -8417.0218284620
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2978715287 311.7021284713
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6725.3398083899 -6413.6376993565
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999805620
Total charge density (r-space): 0.0000194380
Total Rho_soft + Rho0_soft (g-space): -0.0000029577
21 OT CG 0.40E-01 7.7 0.00005073 -8417.0218314777 -6.60E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2971550251 311.7028449749
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6725.3672657504 -6413.6644402239
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999805516
Total charge density (r-space): 0.0000194484
Total Rho_soft + Rho0_soft (g-space): -0.0000029473
22 OT LS 0.46E-01 6.0 -8417.0224834452
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2970631262 311.7029368738
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6725.3707088246 -6413.6677914005
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999805503
Total charge density (r-space): 0.0000194497
Total Rho_soft + Rho0_soft (g-space): -0.0000029460
23 OT CG 0.46E-01 7.4 0.00004892 -8417.0224921616 -6.61E-04
*** SCF run converged in 23 steps ***
Electronic density on regular grids: -2240.2970631262 311.7029368738
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6725.3707088246 -6413.6677914005
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999805503
Total charge density (r-space): 0.0000194497
Total Rho_soft + Rho0_soft (g-space): -0.0000029460
Overlap energy of the core charge distribution: 0.00001182005237
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5308.53188342794874
Hartree energy: 6237.05796996825302
Exchange-correlation energy: -1088.67493160662957
GAPW| Exc from hard and soft atomic rho1: -399.35235460359496
GAPW| local Eh = 1 center integrals: 48.58594135279033
Total energy: -8417.02249216158816
outer SCF iter = 1 RMS gradient = 0.49E-04 energy = -8417.0224921616
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2987375479 311.7012624521
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6725.4247389170 -6413.7234959239
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999805410
Total charge density (r-space): 0.0000194590
Total Rho_soft + Rho0_soft (g-space): -0.0000029367
1 OT CG 0.80E-01 16.6 0.00004805 -8417.0230886907 -5.97E-04
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -2240.2987375479 311.7012624521
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6725.4247389170 -6413.7234959239
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999805410
Total charge density (r-space): 0.0000194590
Total Rho_soft + Rho0_soft (g-space): -0.0000029367
Overlap energy of the core charge distribution: 0.00001182005237
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5308.46969168013675
Hartree energy: 6237.10693832412471
Exchange-correlation energy: -1088.66867823306620
GAPW| Exc from hard and soft atomic rho1: -399.34887377658936
GAPW| local Eh = 1 center integrals: 48.58883401508575
Total energy: -8417.02308869066474
outer SCF iter = 2 RMS gradient = 0.48E-04 energy = -8417.0230886907
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2952553930 311.7047446070
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6725.2715061004 -6413.5667809445
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999805489
Total charge density (r-space): 0.0000194511
Total Rho_soft + Rho0_soft (g-space): -0.0000029446
1 OT CG 0.80E-01 27.4 0.00017122 -8417.0214026908 1.69E-03
Trace(PS): 2552.0000000119
Electronic density on regular grids: -2240.2978423168 311.7021576832
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6725.7400938355 -6414.0379555942
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999805581
Total charge density (r-space): 0.0000194419
Total Rho_soft + Rho0_soft (g-space): -0.0000029538
2 OT LS 0.14E-01 5.6 -8416.9705948201
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2962637109 311.7037362891
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6725.3586784530 -6413.6549616155
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999805483
Total charge density (r-space): 0.0000194517
Total Rho_soft + Rho0_soft (g-space): -0.0000029440
3 OT CG 0.14E-01 7.0 0.00003183 -8417.0236565058 -2.25E-03
*** SCF run converged in 3 steps ***
Electronic density on regular grids: -2240.2962637109 311.7037362891
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6725.3586784530 -6413.6549616155
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999805483
Total charge density (r-space): 0.0000194517
Total Rho_soft + Rho0_soft (g-space): -0.0000029440
Overlap energy of the core charge distribution: 0.00001182005237
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5308.53162664335014
Hartree energy: 6237.05841004829927
Exchange-correlation energy: -1088.67736924470614
GAPW| Exc from hard and soft atomic rho1: -399.35248210332054
GAPW| local Eh = 1 center integrals: 48.58715885097844
Total energy: -8417.02365650575484
outer SCF iter = 3 RMS gradient = 0.32E-04 energy = -8417.0236565058
outer SCF loop converged in 3 iterations or 27 steps
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.448295 0.551705
2 Na 1 9.427526 -0.427526
3 Na 1 8.426517 0.573483
4 Na 1 8.780342 0.219658
5 Na 1 8.599873 0.400127
6 Na 1 8.682083 0.317917
7 Na 1 8.656619 0.343381
8 Na 1 8.702877 0.297123
9 Na 1 8.736531 0.263469
10 Na 1 8.682984 0.317016
11 Na 1 8.330025 0.669975
12 Na 1 8.335346 0.664654
13 Na 1 8.701608 0.298392
14 Na 1 8.321501 0.678499
15 Na 1 8.315890 0.684110
16 Na 1 9.068666 -0.068666
17 Na 1 8.676245 0.323755
18 Na 1 8.658719 0.341281
19 Na 1 8.578686 0.421314
20 Na 1 8.443006 0.556994
21 Na 1 8.543439 0.456561
22 Na 1 8.391897 0.608103
23 Na 1 8.753439 0.246561
24 Na 1 8.643041 0.356959
25 Na 1 8.610890 0.389110
26 Na 1 8.560062 0.439938
27 Na 1 8.340915 0.659085
28 Na 1 8.703287 0.296713
29 Na 1 8.602353 0.397647
30 Na 1 8.499444 0.500556
31 Na 1 8.597627 0.402373
32 Na 1 8.528263 0.471737
33 Na 1 8.398569 0.601431
34 Na 1 8.866653 0.133347
35 Na 1 8.518541 0.481459
36 Na 1 8.564045 0.435955
37 Na 1 8.695791 0.304209
38 Na 1 8.722887 0.277113
39 Na 1 8.825429 0.174571
40 Na 1 8.760522 0.239478
41 Na 1 8.326432 0.673568
42 Na 1 8.743082 0.256918
43 Na 1 8.749577 0.250423
44 Na 1 8.755555 0.244445
45 Na 1 8.450986 0.549014
46 Na 1 8.658170 0.341830
47 Na 1 8.946199 0.053801
48 Na 1 8.562039 0.437961
49 Na 1 8.643515 0.356485
50 Na 1 8.743073 0.256927
51 Na 1 8.454375 0.545625
52 Na 1 8.522423 0.477577
53 Na 1 8.940219 0.059781
54 Na 1 8.651581 0.348419
55 Na 1 9.038417 -0.038417
56 Na 1 8.593599 0.406401
57 Na 1 8.676551 0.323449
58 Na 1 8.998482 0.001518
59 Na 1 8.804182 0.195818
60 Na 1 8.537759 0.462241
61 Na 1 8.550181 0.449819
62 Na 1 8.389803 0.610197
63 Na 1 8.477232 0.522768
64 Na 1 8.757582 0.242418
65 Na 1 8.507062 0.492938
66 Na 1 8.511478 0.488522
67 Na 1 8.916126 0.083874
68 Na 1 8.876031 0.123969
69 Na 1 8.689176 0.310824
70 Na 1 8.815255 0.184745
71 Na 1 8.736459 0.263541
72 Na 1 8.594632 0.405368
73 Na 1 8.439027 0.560973
74 Na 1 8.636453 0.363547
75 Na 1 8.590997 0.409003
76 Na 1 8.433255 0.566745
77 Na 1 8.452440 0.547560
78 Na 1 8.389459 0.610541
79 Na 1 8.490556 0.509444
80 Na 1 8.763234 0.236766
81 Na 1 8.650545 0.349455
82 Na 1 8.657227 0.342773
83 Na 1 8.643699 0.356301
84 Na 1 8.599376 0.400624
85 Na 1 9.140958 -0.140958
86 Na 1 8.665655 0.334345
87 Na 1 8.681551 0.318449
88 Na 1 8.562902 0.437098
89 Na 1 8.396654 0.603346
90 Na 1 8.416903 0.583097
91 Na 1 8.725321 0.274679
92 Na 1 8.427169 0.572831
93 Na 1 8.468715 0.531285
94 Na 1 8.555541 0.444459
95 Na 1 8.781561 0.218439
96 Na 1 8.217851 0.782149
97 Na 1 8.791167 0.208833
98 Na 1 8.768875 0.231125
99 Na 1 8.591646 0.408354
100 Na 1 8.794470 0.205530
101 Na 1 8.606686 0.393314
102 Na 1 8.455861 0.544139
103 Na 1 8.383846 0.616154
104 Na 1 9.300550 -0.300550
105 Na 1 8.559979 0.440021
106 Na 1 8.294800 0.705200
107 Na 1 8.751570 0.248430
108 Na 1 8.536738 0.463262
109 Na 1 8.446508 0.553492
110 Na 1 8.389201 0.610799
111 Na 1 8.496890 0.503110
112 Na 1 8.830871 0.169129
113 Na 1 8.641057 0.358943
114 Na 1 8.654708 0.345292
115 Na 1 8.770282 0.229718
116 Na 1 8.538377 0.461623
117 P 2 4.611906 0.388094
118 O 3 6.271204 -0.271204
119 O 3 6.320323 -0.320323
120 O 3 6.125724 -0.125724
121 O 3 6.573248 -0.573248
122 P 2 4.599735 0.400265
123 O 3 6.464599 -0.464599
124 O 3 6.312570 -0.312570
125 O 3 6.482729 -0.482729
126 P 2 4.647371 0.352629
127 O 3 6.225671 -0.225671
128 O 3 6.403270 -0.403270
129 O 3 6.167140 -0.167140
130 O 3 6.286653 -0.286653
131 P 2 4.621799 0.378201
132 O 3 6.292502 -0.292502
133 O 3 6.266695 -0.266695
134 O 3 6.220509 -0.220509
135 P 2 4.653156 0.346844
136 O 3 6.305145 -0.305145
137 O 3 6.386647 -0.386647
138 O 3 6.216502 -0.216502
139 O 3 6.393973 -0.393973
140 P 2 4.525101 0.474899
141 O 3 6.348773 -0.348773
142 O 3 6.196148 -0.196148
143 O 3 6.217028 -0.217028
144 P 2 4.647186 0.352814
145 O 3 6.413551 -0.413551
146 O 3 6.396185 -0.396185
147 O 3 6.182734 -0.182734
148 O 3 6.405595 -0.405595
149 P 2 4.654640 0.345360
150 O 3 6.456138 -0.456138
151 O 3 6.398029 -0.398029
152 O 3 6.341717 -0.341717
153 P 2 4.693186 0.306814
154 O 3 6.373184 -0.373184
155 O 3 6.386018 -0.386018
156 O 3 6.080947 -0.080947
157 O 3 6.333793 -0.333793
158 P 2 4.683994 0.316006
159 O 3 6.364884 -0.364884
160 O 3 6.251733 -0.251733
161 O 3 6.427434 -0.427434
162 P 2 4.590838 0.409162
163 O 3 6.365774 -0.365774
164 O 3 6.421423 -0.421423
165 O 3 6.164957 -0.164957
166 O 3 6.385147 -0.385147
167 P 2 4.422799 0.577201
168 O 3 6.290025 -0.290025
169 O 3 6.297305 -0.297305
170 O 3 6.267064 -0.267064
171 P 2 4.601435 0.398565
172 O 3 6.352833 -0.352833
173 O 3 6.518201 -0.518201
174 O 3 6.223280 -0.223280
175 O 3 6.499396 -0.499396
176 P 2 4.567477 0.432523
177 O 3 6.472339 -0.472339
178 O 3 6.426121 -0.426121
179 O 3 6.354315 -0.354315
180 P 2 4.570874 0.429126
181 O 3 6.192461 -0.192461
182 O 3 6.431633 -0.431633
183 O 3 6.137165 -0.137165
184 O 3 6.437045 -0.437045
185 P 2 4.585727 0.414273
186 O 3 6.386326 -0.386326
187 O 3 6.240298 -0.240298
188 O 3 6.249124 -0.249124
189 P 2 4.638562 0.361438
190 O 3 6.288965 -0.288965
191 O 3 6.384662 -0.384662
192 O 3 6.140971 -0.140971
193 O 3 6.414081 -0.414081
194 P 2 4.563525 0.436475
195 O 3 6.289531 -0.289531
196 O 3 6.398489 -0.398489
197 O 3 6.441423 -0.441423
198 P 2 4.656070 0.343930
199 O 3 6.194293 -0.194293
200 O 3 6.425767 -0.425767
201 O 3 6.166983 -0.166983
202 O 3 6.318993 -0.318993
203 P 2 4.681514 0.318486
204 O 3 6.092857 -0.092857
205 O 3 6.402074 -0.402074
206 O 3 6.390370 -0.390370
207 P 2 4.652829 0.347171
208 O 3 6.237680 -0.237680
209 O 3 6.456960 -0.456960
210 O 3 6.101505 -0.101505
211 O 3 6.330078 -0.330078
212 P 2 4.674934 0.325066
213 O 3 6.349626 -0.349626
214 O 3 6.316102 -0.316102
215 O 3 6.393199 -0.393199
216 P 2 4.606702 0.393298
217 O 3 6.331000 -0.331000
218 O 3 6.363562 -0.363562
219 O 3 6.154732 -0.154732
220 O 3 6.183382 -0.183382
221 P 2 4.669565 0.330435
222 O 3 6.362524 -0.362524
223 O 3 6.252078 -0.252078
224 O 3 6.405308 -0.405308
225 P 2 4.855148 0.144852
226 S 4 6.088186 -0.088186
227 P 2 4.790146 0.209854
228 S 4 6.415841 -0.415841
229 S 4 6.297901 -0.297901
230 S 4 6.489369 -0.489369
231 S 4 6.531205 -0.531205
232 S 4 6.124147 -0.124147
233 S 4 6.162849 -0.162849
234 P 2 4.845112 0.154888
235 S 4 6.097509 -0.097509
236 P 2 4.884652 0.115348
237 S 4 6.178708 -0.178708
238 S 4 6.222647 -0.222647
239 S 4 5.950628 0.049372
240 S 4 6.273374 -0.273374
241 S 4 6.188631 -0.188631
242 S 4 6.230052 -0.230052
243 P 2 4.837987 0.162013
244 S 4 5.911303 0.088697
245 P 2 4.808254 0.191746
246 S 4 6.461678 -0.461678
247 S 4 6.540351 -0.540351
248 S 4 6.253516 -0.253516
249 S 4 6.445888 -0.445888
250 S 4 6.317653 -0.317653
251 S 4 6.150767 -0.150767
252 P 2 4.876215 0.123785
253 S 4 6.169070 -0.169070
254 P 2 4.762999 0.237001
255 S 4 6.341083 -0.341083
256 S 4 6.086986 -0.086986
257 S 4 6.553398 -0.553398
258 S 4 6.394958 -0.394958
259 S 4 6.145369 -0.145369
260 S 4 6.055649 -0.055649
261 P 2 4.907135 0.092865
262 S 4 6.256311 -0.256311
263 P 2 4.910971 0.089029
264 S 4 6.038394 -0.038394
265 S 4 6.283358 -0.283358
266 S 4 6.256200 -0.256200
267 S 4 6.310063 -0.310063
268 S 4 6.139448 -0.139448
269 S 4 5.957968 0.042032
270 P 2 4.855871 0.144129
271 S 4 6.112971 -0.112971
272 P 2 4.829108 0.170892
273 S 4 6.230463 -0.230463
274 S 4 6.190603 -0.190603
275 S 4 6.092965 -0.092965
276 S 4 6.460536 -0.460536
277 S 4 6.270286 -0.270286
278 S 4 6.327093 -0.327093
279 P 2 4.863905 0.136095
280 S 4 6.142674 -0.142674
281 P 2 4.823915 0.176085
282 S 4 6.386783 -0.386783
283 S 4 6.535634 -0.535634
284 S 4 6.364285 -0.364285
285 S 4 6.494924 -0.494924
286 S 4 6.286749 -0.286749
287 S 4 6.248401 -0.248401
288 P 2 4.884386 0.115614
289 S 4 6.126189 -0.126189
290 P 2 4.944393 0.055607
291 S 4 6.110929 -0.110929
292 S 4 6.481550 -0.481550
293 S 4 5.995524 0.004476
294 S 4 6.077866 -0.077866
295 S 4 6.020325 -0.020325
296 S 4 6.133841 -0.133841
297 P 2 4.839744 0.160256
298 S 4 6.134504 -0.134504
299 P 2 4.843811 0.156189
300 S 4 6.455310 -0.455310
301 S 4 6.347341 -0.347341
302 S 4 6.376924 -0.376924
303 S 4 6.398073 -0.398073
304 S 4 6.191842 -0.191842
305 S 4 6.294498 -0.294498
306 P 2 4.875810 0.124190
307 S 4 6.084968 -0.084968
308 P 2 4.838161 0.161839
309 S 4 6.290505 -0.290505
310 S 4 6.514110 -0.514110
311 S 4 6.368882 -0.368882
312 S 4 6.451540 -0.451540
313 S 4 6.275529 -0.275529
314 S 4 6.036545 -0.036545
315 P 2 4.786219 0.213781
316 S 4 6.277453 -0.277453
317 P 2 4.797844 0.202156
318 S 4 6.351279 -0.351279
319 S 4 6.299007 -0.299007
320 S 4 6.305988 -0.305988
321 S 4 6.293765 -0.293765
322 S 4 6.242124 -0.242124
323 S 4 6.287601 -0.287601
324 P 2 4.898801 0.101199
325 S 4 6.130678 -0.130678
326 P 2 4.738189 0.261811
327 S 4 6.359579 -0.359579
328 S 4 6.441494 -0.441494
329 S 4 6.397246 -0.397246
330 S 4 6.466444 -0.466444
331 S 4 6.229619 -0.229619
332 S 4 6.098171 -0.098171
333 P 2 4.919518 0.080482
334 S 4 6.246658 -0.246658
335 P 2 4.895113 0.104887
336 S 4 6.314034 -0.314034
337 S 4 6.358191 -0.358191
338 S 4 6.415185 -0.415185
339 S 4 6.076354 -0.076354
340 S 4 6.269331 -0.269331
341 S 4 6.192146 -0.192146
342 P 2 4.902169 0.097831
343 S 4 6.103592 -0.103592
344 P 2 4.827900 0.172100
345 S 4 6.300996 -0.300996
346 S 4 6.305161 -0.305161
347 S 4 6.418136 -0.418136
348 S 4 6.268954 -0.268954
349 S 4 6.191993 -0.191993
350 S 4 6.323341 -0.323341
351 P 2 4.831188 0.168812
352 S 4 5.978615 0.021385
353 P 2 4.816801 0.183199
354 S 4 6.262906 -0.262906
355 S 4 6.520950 -0.520950
356 S 4 6.306529 -0.306529
357 S 4 6.342317 -0.342317
358 S 4 6.176351 -0.176351
359 S 4 6.186430 -0.186430
360 P 2 4.818859 0.181141
361 S 4 6.140382 -0.140382
362 P 2 4.937113 0.062887
363 S 4 6.019112 -0.019112
364 S 4 6.337108 -0.337108
365 S 4 6.613308 -0.613308
366 S 4 5.966052 0.033948
367 S 4 6.301197 -0.301197
368 S 4 6.200222 -0.200222
369 P 2 4.928799 0.071201
370 S 4 6.202719 -0.202719
371 P 2 4.819536 0.180464
372 S 4 6.305762 -0.305762
373 S 4 6.475131 -0.475131
374 S 4 6.192553 -0.192553
375 S 4 6.319559 -0.319559
376 S 4 5.764117 0.235883
377 S 4 6.278639 -0.278639
# Total charge 2552.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.406 -0.406
2 Na 1 9.000 9.997 -0.997
3 Na 1 9.000 9.216 -0.216
4 Na 1 9.000 9.178 -0.178
5 Na 1 9.000 9.315 -0.315
6 Na 1 9.000 9.079 -0.079
7 Na 1 9.000 9.240 -0.240
8 Na 1 9.000 8.993 0.007
9 Na 1 9.000 9.142 -0.142
10 Na 1 9.000 9.008 -0.008
11 Na 1 9.000 9.535 -0.535
12 Na 1 9.000 10.248 -1.248
13 Na 1 9.000 8.916 0.084
14 Na 1 9.000 9.489 -0.489
15 Na 1 9.000 10.010 -1.010
16 Na 1 9.000 9.079 -0.079
17 Na 1 9.000 9.933 -0.933
18 Na 1 9.000 8.975 0.025
19 Na 1 9.000 9.433 -0.433
20 Na 1 9.000 9.324 -0.324
21 Na 1 9.000 9.601 -0.601
22 Na 1 9.000 9.018 -0.018
23 Na 1 9.000 8.981 0.019
24 Na 1 9.000 9.454 -0.454
25 Na 1 9.000 9.231 -0.231
26 Na 1 9.000 10.485 -1.485
27 Na 1 9.000 9.842 -0.842
28 Na 1 9.000 9.441 -0.441
29 Na 1 9.000 9.032 -0.032
30 Na 1 9.000 9.383 -0.383
31 Na 1 9.000 9.323 -0.323
32 Na 1 9.000 9.005 -0.005
33 Na 1 9.000 9.132 -0.132
34 Na 1 9.000 9.149 -0.149
35 Na 1 9.000 9.174 -0.174
36 Na 1 9.000 9.658 -0.658
37 Na 1 9.000 9.275 -0.275
38 Na 1 9.000 9.197 -0.197
39 Na 1 9.000 8.971 0.029
40 Na 1 9.000 9.034 -0.034
41 Na 1 9.000 9.546 -0.546
42 Na 1 9.000 9.211 -0.211
43 Na 1 9.000 8.887 0.113
44 Na 1 9.000 9.393 -0.393
45 Na 1 9.000 9.318 -0.318
46 Na 1 9.000 9.047 -0.047
47 Na 1 9.000 8.990 0.010
48 Na 1 9.000 9.262 -0.262
49 Na 1 9.000 9.854 -0.854
50 Na 1 9.000 9.141 -0.141
51 Na 1 9.000 9.368 -0.368
52 Na 1 9.000 9.338 -0.338
53 Na 1 9.000 10.370 -1.370
54 Na 1 9.000 9.244 -0.244
55 Na 1 9.000 8.909 0.091
56 Na 1 9.000 9.657 -0.657
57 Na 1 9.000 9.905 -0.905
58 Na 1 9.000 8.976 0.024
59 Na 1 9.000 9.496 -0.496
60 Na 1 9.000 8.982 0.018
61 Na 1 9.000 8.813 0.187
62 Na 1 9.000 9.547 -0.547
63 Na 1 9.000 9.201 -0.201
64 Na 1 9.000 9.198 -0.198
65 Na 1 9.000 9.643 -0.643
66 Na 1 9.000 9.215 -0.215
67 Na 1 9.000 9.198 -0.198
68 Na 1 9.000 9.967 -0.967
69 Na 1 9.000 9.329 -0.329
70 Na 1 9.000 9.332 -0.332
71 Na 1 9.000 8.762 0.238
72 Na 1 9.000 9.208 -0.208
73 Na 1 9.000 9.231 -0.231
74 Na 1 9.000 9.216 -0.216
75 Na 1 9.000 9.363 -0.363
76 Na 1 9.000 9.201 -0.201
77 Na 1 9.000 9.352 -0.352
78 Na 1 9.000 9.426 -0.426
79 Na 1 9.000 9.272 -0.272
80 Na 1 9.000 9.160 -0.160
81 Na 1 9.000 9.464 -0.464
82 Na 1 9.000 10.019 -1.019
83 Na 1 9.000 9.046 -0.046
84 Na 1 9.000 9.012 -0.012
85 Na 1 9.000 8.976 0.024
86 Na 1 9.000 9.140 -0.140
87 Na 1 9.000 9.133 -0.133
88 Na 1 9.000 9.307 -0.307
89 Na 1 9.000 9.619 -0.619
90 Na 1 9.000 9.470 -0.470
91 Na 1 9.000 9.202 -0.202
92 Na 1 9.000 9.459 -0.459
93 Na 1 9.000 9.549 -0.549
94 Na 1 9.000 9.227 -0.227
95 Na 1 9.000 9.271 -0.271
96 Na 1 9.000 9.111 -0.111
97 Na 1 9.000 9.384 -0.384
98 Na 1 9.000 9.031 -0.031
99 Na 1 9.000 9.419 -0.419
100 Na 1 9.000 8.982 0.018
101 Na 1 9.000 9.124 -0.124
102 Na 1 9.000 8.963 0.037
103 Na 1 9.000 9.867 -0.867
104 Na 1 9.000 8.959 0.041
105 Na 1 9.000 9.409 -0.409
106 Na 1 9.000 9.497 -0.497
107 Na 1 9.000 9.299 -0.299
108 Na 1 9.000 8.981 0.019
109 Na 1 9.000 9.221 -0.221
110 Na 1 9.000 9.505 -0.505
111 Na 1 9.000 9.536 -0.536
112 Na 1 9.000 9.095 -0.095
113 Na 1 9.000 8.969 0.031
114 Na 1 9.000 8.980 0.020
115 Na 1 9.000 9.241 -0.241
116 Na 1 9.000 9.444 -0.444
117 P 2 5.000 3.630 1.370
118 O 3 6.000 6.544 -0.544
119 O 3 6.000 6.536 -0.536
120 O 3 6.000 6.521 -0.521
121 O 3 6.000 6.421 -0.421
122 P 2 5.000 3.573 1.427
123 O 3 6.000 6.515 -0.515
124 O 3 6.000 6.477 -0.477
125 O 3 6.000 6.465 -0.465
126 P 2 5.000 3.552 1.448
127 O 3 6.000 6.533 -0.533
128 O 3 6.000 6.549 -0.549
129 O 3 6.000 6.529 -0.529
130 O 3 6.000 6.576 -0.576
131 P 2 5.000 3.595 1.405
132 O 3 6.000 6.582 -0.582
133 O 3 6.000 6.585 -0.585
134 O 3 6.000 6.588 -0.588
135 P 2 5.000 3.620 1.380
136 O 3 6.000 6.558 -0.558
137 O 3 6.000 6.590 -0.590
138 O 3 6.000 6.498 -0.498
139 O 3 6.000 6.360 -0.360
140 P 2 5.000 3.699 1.301
141 O 3 6.000 6.261 -0.261
142 O 3 6.000 6.385 -0.385
143 O 3 6.000 6.515 -0.515
144 P 2 5.000 3.594 1.406
145 O 3 6.000 6.467 -0.467
146 O 3 6.000 6.407 -0.407
147 O 3 6.000 6.511 -0.511
148 O 3 6.000 6.550 -0.550
149 P 2 5.000 3.620 1.380
150 O 3 6.000 6.599 -0.599
151 O 3 6.000 6.370 -0.370
152 O 3 6.000 6.519 -0.519
153 P 2 5.000 3.517 1.483
154 O 3 6.000 6.431 -0.431
155 O 3 6.000 6.570 -0.570
156 O 3 6.000 6.475 -0.475
157 O 3 6.000 6.435 -0.435
158 P 2 5.000 3.490 1.510
159 O 3 6.000 6.519 -0.519
160 O 3 6.000 6.484 -0.484
161 O 3 6.000 6.434 -0.434
162 P 2 5.000 3.584 1.416
163 O 3 6.000 6.464 -0.464
164 O 3 6.000 6.520 -0.520
165 O 3 6.000 6.536 -0.536
166 O 3 6.000 6.452 -0.452
167 P 2 5.000 3.600 1.400
168 O 3 6.000 6.541 -0.541
169 O 3 6.000 6.471 -0.471
170 O 3 6.000 6.483 -0.483
171 P 2 5.000 3.667 1.333
172 O 3 6.000 6.554 -0.554
173 O 3 6.000 6.389 -0.389
174 O 3 6.000 6.504 -0.504
175 O 3 6.000 6.525 -0.525
176 P 2 5.000 3.726 1.274
177 O 3 6.000 6.552 -0.552
178 O 3 6.000 6.454 -0.454
179 O 3 6.000 6.399 -0.399
180 P 2 5.000 3.630 1.370
181 O 3 6.000 6.617 -0.617
182 O 3 6.000 6.509 -0.509
183 O 3 6.000 6.549 -0.549
184 O 3 6.000 6.543 -0.543
185 P 2 5.000 3.581 1.419
186 O 3 6.000 6.537 -0.537
187 O 3 6.000 6.445 -0.445
188 O 3 6.000 6.400 -0.400
189 P 2 5.000 3.626 1.374
190 O 3 6.000 6.517 -0.517
191 O 3 6.000 6.581 -0.581
192 O 3 6.000 6.512 -0.512
193 O 3 6.000 6.488 -0.488
194 P 2 5.000 3.700 1.300
195 O 3 6.000 6.554 -0.554
196 O 3 6.000 6.452 -0.452
197 O 3 6.000 6.460 -0.460
198 P 2 5.000 3.662 1.338
199 O 3 6.000 6.551 -0.551
200 O 3 6.000 6.475 -0.475
201 O 3 6.000 6.546 -0.546
202 O 3 6.000 6.704 -0.704
203 P 2 5.000 3.587 1.413
204 O 3 6.000 6.748 -0.748
205 O 3 6.000 6.440 -0.440
206 O 3 6.000 6.513 -0.513
207 P 2 5.000 3.589 1.411
208 O 3 6.000 6.608 -0.608
209 O 3 6.000 6.489 -0.489
210 O 3 6.000 6.548 -0.548
211 O 3 6.000 6.520 -0.520
212 P 2 5.000 3.529 1.471
213 O 3 6.000 6.618 -0.618
214 O 3 6.000 6.478 -0.478
215 O 3 6.000 6.373 -0.373
216 P 2 5.000 3.666 1.334
217 O 3 6.000 6.543 -0.543
218 O 3 6.000 6.481 -0.481
219 O 3 6.000 6.496 -0.496
220 O 3 6.000 6.442 -0.442
221 P 2 5.000 3.513 1.487
222 O 3 6.000 6.513 -0.513
223 O 3 6.000 6.435 -0.435
224 O 3 6.000 6.482 -0.482
225 P 2 5.000 4.517 0.483
226 S 4 6.000 5.924 0.076
227 P 2 5.000 4.514 0.486
228 S 4 6.000 5.812 0.188
229 S 4 6.000 5.896 0.104
230 S 4 6.000 5.452 0.548
231 S 4 6.000 5.777 0.223
232 S 4 6.000 5.915 0.085
233 S 4 6.000 5.927 0.073
234 P 2 5.000 4.524 0.476
235 S 4 6.000 5.756 0.244
236 P 2 5.000 4.481 0.519
237 S 4 6.000 5.801 0.199
238 S 4 6.000 5.719 0.281
239 S 4 6.000 5.326 0.674
240 S 4 6.000 5.627 0.373
241 S 4 6.000 5.747 0.253
242 S 4 6.000 5.958 0.042
243 P 2 5.000 4.478 0.522
244 S 4 6.000 5.837 0.163
245 P 2 5.000 4.552 0.448
246 S 4 6.000 5.724 0.276
247 S 4 6.000 5.515 0.485
248 S 4 6.000 5.908 0.092
249 S 4 6.000 5.771 0.229
250 S 4 6.000 5.773 0.227
251 S 4 6.000 5.677 0.323
252 P 2 5.000 4.559 0.441
253 S 4 6.000 5.916 0.084
254 P 2 5.000 4.540 0.460
255 S 4 6.000 5.769 0.231
256 S 4 6.000 6.058 -0.058
257 S 4 6.000 5.622 0.378
258 S 4 6.000 5.787 0.213
259 S 4 6.000 5.953 0.047
260 S 4 6.000 5.857 0.143
261 P 2 5.000 4.523 0.477
262 S 4 6.000 5.620 0.380
263 P 2 5.000 4.486 0.514
264 S 4 6.000 5.594 0.406
265 S 4 6.000 5.798 0.202
266 S 4 6.000 5.925 0.075
267 S 4 6.000 6.017 -0.017
268 S 4 6.000 5.967 0.033
269 S 4 6.000 5.940 0.060
270 P 2 5.000 4.501 0.499
271 S 4 6.000 5.922 0.078
272 P 2 5.000 4.538 0.462
273 S 4 6.000 5.680 0.320
274 S 4 6.000 5.884 0.116
275 S 4 6.000 5.949 0.051
276 S 4 6.000 5.726 0.274
277 S 4 6.000 5.889 0.111
278 S 4 6.000 5.801 0.199
279 P 2 5.000 4.493 0.507
280 S 4 6.000 5.690 0.310
281 P 2 5.000 4.479 0.521
282 S 4 6.000 5.765 0.235
283 S 4 6.000 5.686 0.314
284 S 4 6.000 5.750 0.250
285 S 4 6.000 5.699 0.301
286 S 4 6.000 5.791 0.209
287 S 4 6.000 5.815 0.185
288 P 2 5.000 4.372 0.628
289 S 4 6.000 5.842 0.158
290 P 2 5.000 4.570 0.430
291 S 4 6.000 5.754 0.246
292 S 4 6.000 5.620 0.380
293 S 4 6.000 5.944 0.056
294 S 4 6.000 5.875 0.125
295 S 4 6.000 5.852 0.148
296 S 4 6.000 5.725 0.275
297 P 2 5.000 4.379 0.621
298 S 4 6.000 5.731 0.269
299 P 2 5.000 4.479 0.521
300 S 4 6.000 5.684 0.316
301 S 4 6.000 5.478 0.522
302 S 4 6.000 5.573 0.427
303 S 4 6.000 5.836 0.164
304 S 4 6.000 6.025 -0.025
305 S 4 6.000 5.784 0.216
306 P 2 5.000 4.549 0.451
307 S 4 6.000 5.881 0.119
308 P 2 5.000 4.526 0.474
309 S 4 6.000 5.864 0.136
310 S 4 6.000 5.574 0.426
311 S 4 6.000 5.917 0.083
312 S 4 6.000 5.698 0.302
313 S 4 6.000 5.971 0.029
314 S 4 6.000 5.818 0.182
315 P 2 5.000 4.513 0.487
316 S 4 6.000 5.548 0.452
317 P 2 5.000 4.493 0.507
318 S 4 6.000 5.735 0.265
319 S 4 6.000 5.814 0.186
320 S 4 6.000 5.773 0.227
321 S 4 6.000 5.703 0.297
322 S 4 6.000 5.709 0.291
323 S 4 6.000 5.855 0.145
324 P 2 5.000 4.422 0.578
325 S 4 6.000 5.697 0.303
326 P 2 5.000 4.525 0.475
327 S 4 6.000 5.656 0.344
328 S 4 6.000 5.621 0.379
329 S 4 6.000 5.802 0.198
330 S 4 6.000 5.695 0.305
331 S 4 6.000 5.948 0.052
332 S 4 6.000 5.299 0.701
333 P 2 5.000 4.514 0.486
334 S 4 6.000 5.807 0.193
335 P 2 5.000 4.515 0.485
336 S 4 6.000 5.848 0.152
337 S 4 6.000 5.936 0.064
338 S 4 6.000 5.727 0.273
339 S 4 6.000 5.890 0.110
340 S 4 6.000 5.690 0.310
341 S 4 6.000 5.793 0.207
342 P 2 5.000 4.418 0.582
343 S 4 6.000 5.814 0.186
344 P 2 5.000 4.523 0.477
345 S 4 6.000 5.732 0.268
346 S 4 6.000 5.891 0.109
347 S 4 6.000 5.975 0.025
348 S 4 6.000 5.915 0.085
349 S 4 6.000 6.062 -0.062
350 S 4 6.000 5.590 0.410
351 P 2 5.000 4.536 0.464
352 S 4 6.000 5.726 0.274
353 P 2 5.000 4.499 0.501
354 S 4 6.000 5.898 0.102
355 S 4 6.000 5.430 0.570
356 S 4 6.000 5.896 0.104
357 S 4 6.000 5.741 0.259
358 S 4 6.000 5.793 0.207
359 S 4 6.000 5.746 0.254
360 P 2 5.000 4.530 0.470
361 S 4 6.000 5.748 0.252
362 P 2 5.000 4.411 0.589
363 S 4 6.000 5.943 0.057
364 S 4 6.000 5.288 0.712
365 S 4 6.000 5.615 0.385
366 S 4 6.000 5.264 0.736
367 S 4 6.000 5.782 0.218
368 S 4 6.000 5.658 0.342
369 P 2 5.000 4.462 0.538
370 S 4 6.000 5.727 0.273
371 P 2 5.000 4.450 0.550
372 S 4 6.000 5.839 0.161
373 S 4 6.000 5.776 0.224
374 S 4 6.000 5.920 0.080
375 S 4 6.000 5.603 0.397
376 S 4 6.000 5.308 0.692
377 S 4 6.000 5.480 0.520
Total Charge -0.001
!-----------------------------------------------------------------------------!
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2970023899 311.7029976101
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6725.4188480460 -6413.7158698877
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999805482
Total charge density (r-space): 0.0000194518
Total Rho_soft + Rho0_soft (g-space): -0.0000029439
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -8417.023769925677698
STRESS TENSOR [GPa]
X Y Z
X 6.04923728 -0.79402573 -0.67346082
Y -0.79402573 3.23329987 0.37113307
Z -0.67346082 0.37113307 2.92777077
1/3 Trace(stress tensor): 4.07010264E+00
Det(stress tensor) : 5.35156125E+01
EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
2.67245176 3.12036429 6.41749186
0.05702822 0.32862667 0.94273660
-0.49354713 0.83010069 -0.25950739
0.86784735 0.45048569 -0.20953191
-------- Informations at step = 1 ------------
Optimization Method = BFGS
Total Energy = -8417.0237699257
Internal Pressure [bar] = 40701.0263791041
Real energy change = -1.3035061037
Predicted change in energy = -1.3992193252
Scaling factor = 0.1321719615
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 215.216
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0333522803
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 1.0499244817
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0613694160
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = 40601.0263791041
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 2
--------------------------
Step is scaled; Scaling factor = 0.42323
CELL| Volume [angstrom^3]: 8359.726
CELL| Vector a [angstrom]: 20.295 0.000 0.000 |a| = 20.295
CELL| Vector b [angstrom]: 0.000 20.295 0.000 |b| = 20.295
CELL| Vector c [angstrom]: 0.000 0.000 20.295 |c| = 20.295
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
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 17560809 cutoff [a.u.] 250.00
count for grid 2: 8074794 cutoff [a.u.] 83.33
count for grid 3: 7516497 cutoff [a.u.] 27.78
count for grid 4: 2841182 cutoff [a.u.] 9.26
count for grid 5: 769812 cutoff [a.u.] 3.09
total gridlevel count : 36763094
PW_GRID| Information for grid number 623
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 144 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 250.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -137 137 Points: 275
PW_GRID| Bounds 2 -137 137 Points: 275
PW_GRID| Bounds 3 -137 137 Points: 275
PW_GRID| Volume element (a.u.^3) 0.2713E-02 Volume (a.u.^3) 56414.2253
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 144422.7 144650 144375
PW_GRID| G-Rays 525.2 526 525
PW_GRID| Real Space Points 144422.7 151250 75625
PW_GRID| Information for grid number 624
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 144 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 83.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -80 79 Points: 160
PW_GRID| Bounds 2 -80 79 Points: 160
PW_GRID| Bounds 3 -80 79 Points: 160
PW_GRID| Volume element (a.u.^3) 0.1377E-01 Volume (a.u.^3) 56414.2253
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 28444.4 28800 28160
PW_GRID| G-Rays 177.8 180 176
PW_GRID| Real Space Points 28444.4 51200 25600
PW_GRID| Information for grid number 625
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 27.8
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -48 47 Points: 96
PW_GRID| Bounds 2 -48 47 Points: 96
PW_GRID| Bounds 3 -48 47 Points: 96
PW_GRID| Volume element (a.u.^3) 0.6376E-01 Volume (a.u.^3) 56414.2253
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 6144.0 6240 6048
PW_GRID| G-Rays 64.0 65 63
PW_GRID| Real Space Points 6144.0 6144 6144
PW_GRID| Information for grid number 626
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 9.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -27 26 Points: 54
PW_GRID| Bounds 2 -27 26 Points: 54
PW_GRID| Bounds 3 -27 26 Points: 54
PW_GRID| Volume element (a.u.^3) 0.3583 Volume (a.u.^3) 56414.2253
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 1093.5 1188 1026
PW_GRID| G-Rays 20.2 22 19
PW_GRID| Real Space Points 1093.5 1350 864
PW_GRID| Information for grid number 627
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 3.1
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -16 15 Points: 32
PW_GRID| Bounds 2 -16 15 Points: 32
PW_GRID| Bounds 3 -16 15 Points: 32
PW_GRID| Volume element (a.u.^3) 1.722 Volume (a.u.^3) 56414.2253
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 227.6 256 192
PW_GRID| G-Rays 7.1 8 6
PW_GRID| Real Space Points 227.6 288 128
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 623
RS_GRID| Bounds 1 -137 137 Points: 275
RS_GRID| Bounds 2 -137 137 Points: 275
RS_GRID| Bounds 3 -137 137 Points: 275
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 28
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 28
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 28
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 124.8 125 124
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 101.8 102 101
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 101.8 102 101
RS_GRID| Information for grid number 624
RS_GRID| Bounds 1 -80 79 Points: 160
RS_GRID| Bounds 2 -80 79 Points: 160
RS_GRID| Bounds 3 -80 79 Points: 160
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 27
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 27
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 27
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 94.0 94 94
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 80.7 81 80
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 80.7 81 80
RS_GRID| Information for grid number 625
RS_GRID| Bounds 1 -48 47 Points: 96
RS_GRID| Bounds 2 -48 47 Points: 96
RS_GRID| Bounds 3 -48 47 Points: 96
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 626
RS_GRID| Bounds 1 -27 26 Points: 54
RS_GRID| Bounds 2 -27 26 Points: 54
RS_GRID| Bounds 3 -27 26 Points: 54
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 627
RS_GRID| Bounds 1 -16 15 Points: 32
RS_GRID| Bounds 2 -16 15 Points: 32
RS_GRID| Bounds 3 -16 15 Points: 32
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 213747
Total number of matrix elements: 115339596
Average number of particle pairs: 1485
Maximum number of particle pairs: 1605
Average number of matrix element: 800970
Maximum number of matrix elements: 865272
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 71176
Percentage non-zero blocks: 99.89
Average number of blocks per CPU: 495
Maximum number of blocks per CPU: 534
Average number of matrix elements per CPU: 270277
Maximum number of matrix elements per CPU: 292167
Number of electrons: 2552
Number of occupied orbitals: 1276
Number of molecular orbitals: 1276
Number of orbital functions: 8816
Number of independent orbital functions: 8816
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
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.3946375081 311.6053624919
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6475.3345519104 -6163.7292069333
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999824853
Total charge density (r-space): 0.0000175147
Total Rho_soft + Rho0_soft (g-space): -0.0000048789
1 OT CG 0.80E-01 6.1 0.00061741 -8419.0380464247 -8.42E+03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.0172689587 311.9827310413
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6472.8173468087 -6160.8346333693
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999823980
Total charge density (r-space): 0.0000176020
Total Rho_soft + Rho0_soft (g-space): -0.0000047878
2 OT LS 0.88E-01 5.6 -8419.2260235275
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9773545181 312.0226454819
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6472.5987103401 -6160.5760824691
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999823891
Total charge density (r-space): 0.0000176109
Total Rho_soft + Rho0_soft (g-space): -0.0000047785
3 OT CG 0.88E-01 7.4 0.00070838 -8419.2279208328 -1.90E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.5786155551 312.4213844449
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6472.1339428276 -6159.7125758664
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999825164
Total charge density (r-space): 0.0000174836
Total Rho_soft + Rho0_soft (g-space): -0.0000049017
4 OT LS 0.28E-01 5.9 -8418.9365623957
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8579273744 312.1420726256
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6471.8166918642 -6159.6746368062
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999824323
Total charge density (r-space): 0.0000175677
Total Rho_soft + Rho0_soft (g-space): -0.0000048205
5 OT CG 0.28E-01 7.3 0.00059858 -8419.3074680387 -7.95E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8498227286 312.1501772714
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6472.3002776091 -6160.1501178073
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999825304
Total charge density (r-space): 0.0000174696
Total Rho_soft + Rho0_soft (g-space): -0.0000049185
6 OT LS 0.28E-01 5.9 -8419.3633101102
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8499443696 312.1500556304
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6472.2916535049 -6160.1416153452
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999825293
Total charge density (r-space): 0.0000174707
Total Rho_soft + Rho0_soft (g-space): -0.0000049174
7 OT CG 0.28E-01 7.4 0.00037763 -8419.3633166412 -5.58E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8936781683 312.1063218317
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6473.5133312515 -6161.4070268374
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999825824
Total charge density (r-space): 0.0000174176
Total Rho_soft + Rho0_soft (g-space): -0.0000049709
8 OT LS 0.28E-01 5.9 -8419.3855944000
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8938031838 312.1061968162
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6473.5170869010 -6161.4109075022
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999825826
Total charge density (r-space): 0.0000174174
Total Rho_soft + Rho0_soft (g-space): -0.0000049711
9 OT CG 0.28E-01 7.6 0.00030242 -8419.3855946395 -2.23E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9410699186 312.0589300814
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6474.7573532498 -6162.6984405608
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999826076
Total charge density (r-space): 0.0000173924
Total Rho_soft + Rho0_soft (g-space): -0.0000049966
10 OT LS 0.30E-01 7.4 -8419.4007494684
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9441409190 312.0558590810
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6474.8404250895 -6162.7845833992
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999826092
Total charge density (r-space): 0.0000173908
Total Rho_soft + Rho0_soft (g-space): -0.0000049983
11 OT CG 0.30E-01 7.4 0.00020247 -8419.4008073965 -1.52E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9635544217 312.0364455783
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6475.0683624138 -6163.0319342294
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999826060
Total charge density (r-space): 0.0000173940
Total Rho_soft + Rho0_soft (g-space): -0.0000049952
12 OT LS 0.35E-01 5.9 -8419.4087552731
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9673586622 312.0326413378
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6475.1149513735 -6163.0823274303
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999826053
Total charge density (r-space): 0.0000173947
Total Rho_soft + Rho0_soft (g-space): -0.0000049946
13 OT CG 0.35E-01 7.4 0.00018625 -8419.4089800154 -8.17E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9757458572 312.0242541428
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6474.4769364013 -6162.4526996632
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999825952
Total charge density (r-space): 0.0000174048
Total Rho_soft + Rho0_soft (g-space): -0.0000049845
14 OT LS 0.37E-01 5.9 -8419.4161928122
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9761145329 312.0238854671
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6474.4483233123 -6162.4244552505
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999825947
Total charge density (r-space): 0.0000174053
Total Rho_soft + Rho0_soft (g-space): -0.0000049841
15 OT CG 0.37E-01 7.5 0.00016000 -8419.4162063706 -7.23E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9714830379 312.0285169621
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6473.3425394276 -6161.3140398769
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999825885
Total charge density (r-space): 0.0000174115
Total Rho_soft + Rho0_soft (g-space): -0.0000049778
16 OT LS 0.35E-01 6.0 -8419.4211905705
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9717747355 312.0282252645
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6473.4101371692 -6161.3819293158
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999825889
Total charge density (r-space): 0.0000174111
Total Rho_soft + Rho0_soft (g-space): -0.0000049782
17 OT CG 0.35E-01 9.2 0.00014107 -8419.4212117188 -5.01E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9632756649 312.0367243351
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6472.8120498463 -6160.7753429301
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999825812
Total charge density (r-space): 0.0000174188
Total Rho_soft + Rho0_soft (g-space): -0.0000049704
18 OT LS 0.36E-01 6.0 -8419.4252799790
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9628681421 312.0371318579
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6472.7837988575 -6160.7466844188
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999825808
Total charge density (r-space): 0.0000174192
Total Rho_soft + Rho0_soft (g-space): -0.0000049700
19 OT CG 0.36E-01 7.5 0.00013918 -8419.4252885212 -4.08E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9549706232 312.0450293768
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6473.0294257359 -6160.9844137961
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999825631
Total charge density (r-space): 0.0000174369
Total Rho_soft + Rho0_soft (g-space): -0.0000049522
20 OT LS 0.38E-01 6.0 -8419.4294140495
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9546488637 312.0453511363
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6473.0396256628 -6160.9942919643
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999825623
Total charge density (r-space): 0.0000174377
Total Rho_soft + Rho0_soft (g-space): -0.0000049514
21 OT CG 0.38E-01 7.5 0.00013379 -8419.4294204299 -4.13E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9512735929 312.0487264071
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6474.1465618619 -6162.0978529194
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999825354
Total charge density (r-space): 0.0000174646
Total Rho_soft + Rho0_soft (g-space): -0.0000049245
22 OT LS 0.35E-01 6.0 -8419.4329364441
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9515121415 312.0484878585
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6474.0661606437 -6162.0176902479
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999825374
Total charge density (r-space): 0.0000174626
Total Rho_soft + Rho0_soft (g-space): -0.0000049265
23 OT CG 0.35E-01 7.5 0.00012181 -8419.4329583255 -3.54E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9510629683 312.0489370317
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6475.1252094900 -6163.0762899442
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999825141
Total charge density (r-space): 0.0000174859
Total Rho_soft + Rho0_soft (g-space): -0.0000049032
24 OT LS 0.35E-01 7.2 -8419.4358407964
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9510696708 312.0489303292
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6475.1073135619 -6163.0584007182
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999825145
Total charge density (r-space): 0.0000174855
Total Rho_soft + Rho0_soft (g-space): -0.0000049036
25 OT CG 0.35E-01 8.0 0.00010563 -8419.4358415953 -2.88E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9495674213 312.0504325787
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6475.5814862196 -6163.5310711411
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999824998
Total charge density (r-space): 0.0000175002
Total Rho_soft + Rho0_soft (g-space): -0.0000048888
26 OT LS 0.34E-01 6.4 -8419.4379608959
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9496011108 312.0503988892
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6475.5707551281 -6163.5203737388
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999825001
Total charge density (r-space): 0.0000174999
Total Rho_soft + Rho0_soft (g-space): -0.0000048892
27 OT CG 0.34E-01 7.6 0.00009613 -8419.4379619945 -2.12E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9460477427 312.0539522573
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6475.6235538298 -6163.5696190814
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999824911
Total charge density (r-space): 0.0000175089
Total Rho_soft + Rho0_soft (g-space): -0.0000048801
28 OT LS 0.34E-01 6.1 -8419.4397489861
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9459840217 312.0540159783
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6475.6245000178 -6163.5705015486
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999824909
Total charge density (r-space): 0.0000175091
Total Rho_soft + Rho0_soft (g-space): -0.0000048799
29 OT CG 0.34E-01 7.6 0.00008801 -8419.4397495512 -1.79E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9417251670 312.0582748330
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6475.5993930210 -6163.5411357041
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999824839
Total charge density (r-space): 0.0000175161
Total Rho_soft + Rho0_soft (g-space): -0.0000048729
30 OT LS 0.33E-01 6.1 -8419.4411613703
Leaving inner SCF loop after reaching 30 steps.
Electronic density on regular grids: -2239.9417251670 312.0582748330
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6475.5993930210 -6163.5411357041
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999824839
Total charge density (r-space): 0.0000175161
Total Rho_soft + Rho0_soft (g-space): -0.0000048729
Overlap energy of the core charge distribution: 0.00000195204327
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5304.67572033900069
Hartree energy: 6238.26660251831890
Exchange-correlation energy: -1088.22767196186669
GAPW| Exc from hard and soft atomic rho1: -399.68078888387981
GAPW| local Eh = 1 center integrals: 48.69598718649662
Total energy: -8419.44116137029414
outer SCF iter = 1 RMS gradient = 0.88E-04 energy = -8419.4411613703
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9419561656 312.0580438344
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6475.6007206145 -6163.5426942959
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999824843
Total charge density (r-space): 0.0000175157
Total Rho_soft + Rho0_soft (g-space): -0.0000048733
1 OT CG 0.80E-01 16.1 0.00007217 -8419.4411660388 -1.42E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9428203114 312.0571796886
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6475.9016680232 -6163.8445058517
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999824829
Total charge density (r-space): 0.0000175171
Total Rho_soft + Rho0_soft (g-space): -0.0000048719
2 OT LS 0.24E-01 5.8 -8419.4380834884
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9423210446 312.0576789554
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6475.6903012527 -6163.6326398133
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999824839
Total charge density (r-space): 0.0000175161
Total Rho_soft + Rho0_soft (g-space): -0.0000048729
3 OT CG 0.24E-01 8.7 0.00005174 -8419.4418728581 -7.07E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9429031829 312.0570968171
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6475.7547757022 -6163.6976964007
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999824844
Total charge density (r-space): 0.0000175156
Total Rho_soft + Rho0_soft (g-space): -0.0000048734
4 OT LS 0.54E-01 6.1 -8419.4424371263
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9436126908 312.0563873092
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6475.8348215017 -6163.7784517076
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999824849
Total charge density (r-space): 0.0000175151
Total Rho_soft + Rho0_soft (g-space): -0.0000048739
5 OT CG 0.54E-01 7.3 0.00004976 -8419.4426859233 -8.13E-04
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -2239.9436126908 312.0563873092
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6475.8348215017 -6163.7784517076
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999824849
Total charge density (r-space): 0.0000175151
Total Rho_soft + Rho0_soft (g-space): -0.0000048739
Overlap energy of the core charge distribution: 0.00000195204327
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5304.69503966604316
Hartree energy: 6238.25008641211753
Exchange-correlation energy: -1088.23097296193077
GAPW| Exc from hard and soft atomic rho1: -399.67961774279865
GAPW| local Eh = 1 center integrals: 48.69378927160628
Total energy: -8419.44268592332628
outer SCF iter = 2 RMS gradient = 0.50E-04 energy = -8419.4426859233
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9454983302 312.0545016698
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6475.7009175082 -6163.6464333469
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999824915
Total charge density (r-space): 0.0000175085
Total Rho_soft + Rho0_soft (g-space): -0.0000048805
1 OT CG 0.80E-01 17.0 0.00005748 -8419.4434112134 -7.25E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9446585164 312.0553414836
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6475.3737139298 -6163.3183899471
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999824991
Total charge density (r-space): 0.0000175009
Total Rho_soft + Rho0_soft (g-space): -0.0000048881
2 OT LS 0.22E-01 5.7 -8419.4408675421
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9453380158 312.0546619842
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6475.6118188121 -6163.5571743343
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999824936
Total charge density (r-space): 0.0000175064
Total Rho_soft + Rho0_soft (g-space): -0.0000048826
3 OT CG 0.22E-01 7.3 0.00003578 -8419.4438119514 -4.01E-04
*** SCF run converged in 3 steps ***
Electronic density on regular grids: -2239.9453380158 312.0546619842
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6475.6118188121 -6163.5571743343
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999824936
Total charge density (r-space): 0.0000175064
Total Rho_soft + Rho0_soft (g-space): -0.0000048826
Overlap energy of the core charge distribution: 0.00000195204327
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5304.68145846755760
Hartree energy: 6238.25976236828501
Exchange-correlation energy: -1088.23047227864572
GAPW| Exc from hard and soft atomic rho1: -399.67715281045207
GAPW| local Eh = 1 center integrals: 48.69360287020753
Total energy: -8419.44381195141068
outer SCF iter = 3 RMS gradient = 0.36E-04 energy = -8419.4438119514
outer SCF loop converged in 3 iterations or 38 steps
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.415772 0.584228
2 Na 1 9.046736 -0.046736
3 Na 1 8.421986 0.578014
4 Na 1 8.783977 0.216023
5 Na 1 8.595129 0.404871
6 Na 1 8.656291 0.343709
7 Na 1 8.644768 0.355232
8 Na 1 8.684023 0.315977
9 Na 1 8.720047 0.279953
10 Na 1 8.685473 0.314527
11 Na 1 8.339128 0.660872
12 Na 1 8.338743 0.661257
13 Na 1 8.716315 0.283685
14 Na 1 8.307653 0.692347
15 Na 1 8.312489 0.687511
16 Na 1 9.046264 -0.046264
17 Na 1 8.644961 0.355039
18 Na 1 8.644406 0.355594
19 Na 1 8.630574 0.369426
20 Na 1 8.410404 0.589596
21 Na 1 8.534429 0.465571
22 Na 1 8.387255 0.612745
23 Na 1 8.738958 0.261042
24 Na 1 8.640942 0.359058
25 Na 1 8.606643 0.393357
26 Na 1 8.516627 0.483373
27 Na 1 8.337929 0.662071
28 Na 1 8.730908 0.269092
29 Na 1 8.555374 0.444626
30 Na 1 8.491302 0.508698
31 Na 1 8.586309 0.413691
32 Na 1 8.516984 0.483016
33 Na 1 8.369939 0.630061
34 Na 1 8.854805 0.145195
35 Na 1 8.491341 0.508659
36 Na 1 8.569537 0.430463
37 Na 1 8.680751 0.319249
38 Na 1 8.711400 0.288600
39 Na 1 8.763579 0.236421
40 Na 1 8.738120 0.261880
41 Na 1 8.305491 0.694509
42 Na 1 8.748801 0.251199
43 Na 1 8.716685 0.283315
44 Na 1 8.716257 0.283743
45 Na 1 8.428506 0.571494
46 Na 1 8.645535 0.354465
47 Na 1 8.929973 0.070027
48 Na 1 8.556796 0.443204
49 Na 1 8.609949 0.390051
50 Na 1 8.684161 0.315839
51 Na 1 8.431101 0.568899
52 Na 1 8.530626 0.469374
53 Na 1 8.737349 0.262651
54 Na 1 8.628655 0.371345
55 Na 1 9.004522 -0.004522
56 Na 1 8.600105 0.399895
57 Na 1 8.654898 0.345102
58 Na 1 8.962739 0.037261
59 Na 1 8.770535 0.229465
60 Na 1 8.537939 0.462061
61 Na 1 8.481345 0.518655
62 Na 1 8.396262 0.603738
63 Na 1 8.496683 0.503317
64 Na 1 8.660625 0.339375
65 Na 1 8.495586 0.504414
66 Na 1 8.502988 0.497012
67 Na 1 8.904349 0.095651
68 Na 1 8.830666 0.169334
69 Na 1 8.611194 0.388806
70 Na 1 8.808474 0.191526
71 Na 1 8.692430 0.307570
72 Na 1 8.585558 0.414442
73 Na 1 8.425202 0.574798
74 Na 1 8.562764 0.437236
75 Na 1 8.569461 0.430539
76 Na 1 8.419472 0.580528
77 Na 1 8.444093 0.555907
78 Na 1 8.382158 0.617842
79 Na 1 8.461361 0.538639
80 Na 1 8.758711 0.241289
81 Na 1 8.627584 0.372416
82 Na 1 8.646042 0.353958
83 Na 1 8.614904 0.385096
84 Na 1 8.535697 0.464303
85 Na 1 9.116682 -0.116682
86 Na 1 8.660613 0.339387
87 Na 1 8.680341 0.319659
88 Na 1 8.517468 0.482532
89 Na 1 8.394750 0.605250
90 Na 1 8.403397 0.596603
91 Na 1 8.726115 0.273885
92 Na 1 8.414778 0.585222
93 Na 1 8.479663 0.520337
94 Na 1 8.537434 0.462566
95 Na 1 8.792563 0.207437
96 Na 1 8.215208 0.784792
97 Na 1 8.778906 0.221094
98 Na 1 8.735768 0.264232
99 Na 1 8.557746 0.442254
100 Na 1 8.760839 0.239161
101 Na 1 8.576639 0.423361
102 Na 1 8.455891 0.544109
103 Na 1 8.372939 0.627061
104 Na 1 9.241641 -0.241641
105 Na 1 8.551692 0.448308
106 Na 1 8.286204 0.713796
107 Na 1 8.742045 0.257955
108 Na 1 8.505809 0.494191
109 Na 1 8.443000 0.557000
110 Na 1 8.379303 0.620697
111 Na 1 8.494954 0.505046
112 Na 1 8.795763 0.204237
113 Na 1 8.651515 0.348485
114 Na 1 8.671755 0.328245
115 Na 1 8.731090 0.268910
116 Na 1 8.496713 0.503287
117 P 2 4.561903 0.438097
118 O 3 6.302044 -0.302044
119 O 3 6.351318 -0.351318
120 O 3 6.175824 -0.175824
121 O 3 6.613549 -0.613549
122 P 2 4.542317 0.457683
123 O 3 6.549754 -0.549754
124 O 3 6.340414 -0.340414
125 O 3 6.544314 -0.544314
126 P 2 4.604144 0.395856
127 O 3 6.260391 -0.260391
128 O 3 6.444823 -0.444823
129 O 3 6.204815 -0.204815
130 O 3 6.289929 -0.289929
131 P 2 4.581411 0.418589
132 O 3 6.331001 -0.331001
133 O 3 6.259252 -0.259252
134 O 3 6.219901 -0.219901
135 P 2 4.612799 0.387201
136 O 3 6.343638 -0.343638
137 O 3 6.418096 -0.418096
138 O 3 6.262623 -0.262623
139 O 3 6.403212 -0.403212
140 P 2 4.473970 0.526030
141 O 3 6.387341 -0.387341
142 O 3 6.185565 -0.185565
143 O 3 6.208369 -0.208369
144 P 2 4.590882 0.409118
145 O 3 6.483626 -0.483626
146 O 3 6.422978 -0.422978
147 O 3 6.214597 -0.214597
148 O 3 6.434469 -0.434469
149 P 2 4.597857 0.402143
150 O 3 6.526140 -0.526140
151 O 3 6.402376 -0.402376
152 O 3 6.337568 -0.337568
153 P 2 4.614517 0.385483
154 O 3 6.449335 -0.449335
155 O 3 6.413974 -0.413974
156 O 3 6.113185 -0.113185
157 O 3 6.372823 -0.372823
158 P 2 4.630659 0.369341
159 O 3 6.428976 -0.428976
160 O 3 6.245455 -0.245455
161 O 3 6.453825 -0.453825
162 P 2 4.519177 0.480823
163 O 3 6.417204 -0.417204
164 O 3 6.498711 -0.498711
165 O 3 6.207376 -0.207376
166 O 3 6.405992 -0.405992
167 P 2 4.347828 0.652172
168 O 3 6.343086 -0.343086
169 O 3 6.300344 -0.300344
170 O 3 6.273357 -0.273357
171 P 2 4.539684 0.460316
172 O 3 6.417047 -0.417047
173 O 3 6.570630 -0.570630
174 O 3 6.276511 -0.276511
175 O 3 6.534857 -0.534857
176 P 2 4.517729 0.482271
177 O 3 6.528539 -0.528539
178 O 3 6.426472 -0.426472
179 O 3 6.367880 -0.367880
180 P 2 4.481448 0.518552
181 O 3 6.214247 -0.214247
182 O 3 6.491228 -0.491228
183 O 3 6.176309 -0.176309
184 O 3 6.462323 -0.462323
185 P 2 4.544523 0.455477
186 O 3 6.444274 -0.444274
187 O 3 6.231334 -0.231334
188 O 3 6.253973 -0.253973
189 P 2 4.600258 0.399742
190 O 3 6.300548 -0.300548
191 O 3 6.399497 -0.399497
192 O 3 6.180795 -0.180795
193 O 3 6.449729 -0.449729
194 P 2 4.493301 0.506699
195 O 3 6.327989 -0.327989
196 O 3 6.438892 -0.438892
197 O 3 6.480463 -0.480463
198 P 2 4.601161 0.398839
199 O 3 6.211921 -0.211921
200 O 3 6.460753 -0.460753
201 O 3 6.190571 -0.190571
202 O 3 6.336437 -0.336437
203 P 2 4.634217 0.365783
204 O 3 6.137275 -0.137275
205 O 3 6.420360 -0.420360
206 O 3 6.403268 -0.403268
207 P 2 4.585440 0.414560
208 O 3 6.254140 -0.254140
209 O 3 6.501105 -0.501105
210 O 3 6.142547 -0.142547
211 O 3 6.359363 -0.359363
212 P 2 4.611318 0.388682
213 O 3 6.408694 -0.408694
214 O 3 6.332670 -0.332670
215 O 3 6.417951 -0.417951
216 P 2 4.570803 0.429197
217 O 3 6.365593 -0.365593
218 O 3 6.384029 -0.384029
219 O 3 6.184360 -0.184360
220 O 3 6.197073 -0.197073
221 P 2 4.630298 0.369702
222 O 3 6.415449 -0.415449
223 O 3 6.269561 -0.269561
224 O 3 6.440402 -0.440402
225 P 2 4.866208 0.133792
226 S 4 6.085362 -0.085362
227 P 2 4.799526 0.200474
228 S 4 6.399447 -0.399447
229 S 4 6.288856 -0.288856
230 S 4 6.496913 -0.496913
231 S 4 6.519922 -0.519922
232 S 4 6.134595 -0.134595
233 S 4 6.160959 -0.160959
234 P 2 4.840882 0.159118
235 S 4 6.121601 -0.121601
236 P 2 4.885473 0.114527
237 S 4 6.168952 -0.168952
238 S 4 6.251464 -0.251464
239 S 4 5.947299 0.052701
240 S 4 6.267907 -0.267907
241 S 4 6.203418 -0.203418
242 S 4 6.240225 -0.240225
243 P 2 4.828246 0.171754
244 S 4 5.944363 0.055637
245 P 2 4.815676 0.184324
246 S 4 6.471474 -0.471474
247 S 4 6.546887 -0.546887
248 S 4 6.251591 -0.251591
249 S 4 6.456789 -0.456789
250 S 4 6.333111 -0.333111
251 S 4 6.157177 -0.157177
252 P 2 4.879057 0.120943
253 S 4 6.179041 -0.179041
254 P 2 4.771043 0.228957
255 S 4 6.331183 -0.331183
256 S 4 6.082688 -0.082688
257 S 4 6.543707 -0.543707
258 S 4 6.391423 -0.391423
259 S 4 6.147338 -0.147338
260 S 4 6.088192 -0.088192
261 P 2 4.896398 0.103602
262 S 4 6.288104 -0.288104
263 P 2 4.908618 0.091382
264 S 4 6.067652 -0.067652
265 S 4 6.277985 -0.277985
266 S 4 6.243752 -0.243752
267 S 4 6.299709 -0.299709
268 S 4 6.149803 -0.149803
269 S 4 5.972120 0.027880
270 P 2 4.855348 0.144652
271 S 4 6.113005 -0.113005
272 P 2 4.840073 0.159927
273 S 4 6.224235 -0.224235
274 S 4 6.199767 -0.199767
275 S 4 6.098807 -0.098807
276 S 4 6.450744 -0.450744
277 S 4 6.297120 -0.297120
278 S 4 6.375590 -0.375590
279 P 2 4.865697 0.134303
280 S 4 6.161578 -0.161578
281 P 2 4.827057 0.172943
282 S 4 6.376526 -0.376526
283 S 4 6.520767 -0.520767
284 S 4 6.326837 -0.326837
285 S 4 6.507051 -0.507051
286 S 4 6.301315 -0.301315
287 S 4 6.272636 -0.272636
288 P 2 4.889274 0.110726
289 S 4 6.134131 -0.134131
290 P 2 4.948139 0.051861
291 S 4 6.112472 -0.112472
292 S 4 6.474587 -0.474587
293 S 4 5.996425 0.003575
294 S 4 6.077593 -0.077593
295 S 4 6.029960 -0.029960
296 S 4 6.169283 -0.169283
297 P 2 4.850562 0.149438
298 S 4 6.142633 -0.142633
299 P 2 4.834109 0.165891
300 S 4 6.446591 -0.446591
301 S 4 6.341733 -0.341733
302 S 4 6.419051 -0.419051
303 S 4 6.375998 -0.375998
304 S 4 6.206752 -0.206752
305 S 4 6.310724 -0.310724
306 P 2 4.872977 0.127023
307 S 4 6.099507 -0.099507
308 P 2 4.856487 0.143513
309 S 4 6.293520 -0.293520
310 S 4 6.499744 -0.499744
311 S 4 6.356268 -0.356268
312 S 4 6.434284 -0.434284
313 S 4 6.290400 -0.290400
314 S 4 6.048705 -0.048705
315 P 2 4.777992 0.222008
316 S 4 6.299594 -0.299594
317 P 2 4.779570 0.220430
318 S 4 6.351644 -0.351644
319 S 4 6.316861 -0.316861
320 S 4 6.329073 -0.329073
321 S 4 6.293575 -0.293575
322 S 4 6.268632 -0.268632
323 S 4 6.304882 -0.304882
324 P 2 4.886366 0.113634
325 S 4 6.155670 -0.155670
326 P 2 4.733522 0.266478
327 S 4 6.343900 -0.343900
328 S 4 6.451507 -0.451507
329 S 4 6.391336 -0.391336
330 S 4 6.470279 -0.470279
331 S 4 6.256076 -0.256076
332 S 4 6.159938 -0.159938
333 P 2 4.918216 0.081784
334 S 4 6.237478 -0.237478
335 P 2 4.906097 0.093903
336 S 4 6.300750 -0.300750
337 S 4 6.348212 -0.348212
338 S 4 6.392188 -0.392188
339 S 4 6.064572 -0.064572
340 S 4 6.303637 -0.303637
341 S 4 6.231856 -0.231856
342 P 2 4.907273 0.092727
343 S 4 6.098691 -0.098691
344 P 2 4.834064 0.165936
345 S 4 6.288978 -0.288978
346 S 4 6.296701 -0.296701
347 S 4 6.403974 -0.403974
348 S 4 6.265733 -0.265733
349 S 4 6.224808 -0.224808
350 S 4 6.346017 -0.346017
351 P 2 4.829781 0.170219
352 S 4 5.978284 0.021716
353 P 2 4.842790 0.157210
354 S 4 6.246799 -0.246799
355 S 4 6.539864 -0.539864
356 S 4 6.296790 -0.296790
357 S 4 6.377135 -0.377135
358 S 4 6.207466 -0.207466
359 S 4 6.229758 -0.229758
360 P 2 4.824285 0.175715
361 S 4 6.112291 -0.112291
362 P 2 4.934434 0.065566
363 S 4 6.035848 -0.035848
364 S 4 6.339931 -0.339931
365 S 4 6.607205 -0.607205
366 S 4 6.075749 -0.075749
367 S 4 6.331411 -0.331411
368 S 4 6.218387 -0.218387
369 P 2 4.923258 0.076742
370 S 4 6.238532 -0.238532
371 P 2 4.873731 0.126269
372 S 4 6.306109 -0.306109
373 S 4 6.463067 -0.463067
374 S 4 6.190971 -0.190971
375 S 4 6.295374 -0.295374
376 S 4 6.032355 -0.032355
377 S 4 6.292537 -0.292537
# Total charge 2552.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.418 -0.418
2 Na 1 9.000 10.086 -1.086
3 Na 1 9.000 9.216 -0.216
4 Na 1 9.000 9.247 -0.247
5 Na 1 9.000 9.290 -0.290
6 Na 1 9.000 9.086 -0.086
7 Na 1 9.000 9.278 -0.278
8 Na 1 9.000 8.992 0.008
9 Na 1 9.000 9.162 -0.162
10 Na 1 9.000 8.993 0.007
11 Na 1 9.000 9.538 -0.538
12 Na 1 9.000 10.196 -1.196
13 Na 1 9.000 8.914 0.086
14 Na 1 9.000 9.449 -0.449
15 Na 1 9.000 9.963 -0.963
16 Na 1 9.000 9.073 -0.073
17 Na 1 9.000 9.930 -0.930
18 Na 1 9.000 8.988 0.012
19 Na 1 9.000 9.414 -0.414
20 Na 1 9.000 9.343 -0.343
21 Na 1 9.000 9.571 -0.571
22 Na 1 9.000 9.042 -0.042
23 Na 1 9.000 8.979 0.021
24 Na 1 9.000 9.497 -0.497
25 Na 1 9.000 9.282 -0.282
26 Na 1 9.000 10.491 -1.491
27 Na 1 9.000 9.828 -0.828
28 Na 1 9.000 9.483 -0.483
29 Na 1 9.000 9.038 -0.038
30 Na 1 9.000 9.402 -0.402
31 Na 1 9.000 9.344 -0.344
32 Na 1 9.000 9.000 -0.000
33 Na 1 9.000 9.136 -0.136
34 Na 1 9.000 9.143 -0.143
35 Na 1 9.000 9.149 -0.149
36 Na 1 9.000 9.670 -0.670
37 Na 1 9.000 9.314 -0.314
38 Na 1 9.000 9.174 -0.174
39 Na 1 9.000 8.977 0.023
40 Na 1 9.000 9.039 -0.039
41 Na 1 9.000 9.508 -0.508
42 Na 1 9.000 9.188 -0.188
43 Na 1 9.000 8.886 0.114
44 Na 1 9.000 9.406 -0.406
45 Na 1 9.000 9.361 -0.361
46 Na 1 9.000 9.046 -0.046
47 Na 1 9.000 9.004 -0.004
48 Na 1 9.000 9.304 -0.304
49 Na 1 9.000 9.875 -0.875
50 Na 1 9.000 9.139 -0.139
51 Na 1 9.000 9.386 -0.386
52 Na 1 9.000 9.325 -0.325
53 Na 1 9.000 10.394 -1.394
54 Na 1 9.000 9.262 -0.262
55 Na 1 9.000 8.917 0.083
56 Na 1 9.000 9.658 -0.658
57 Na 1 9.000 9.890 -0.890
58 Na 1 9.000 8.979 0.021
59 Na 1 9.000 9.504 -0.504
60 Na 1 9.000 8.978 0.022
61 Na 1 9.000 8.812 0.188
62 Na 1 9.000 9.551 -0.551
63 Na 1 9.000 9.194 -0.194
64 Na 1 9.000 9.221 -0.221
65 Na 1 9.000 9.707 -0.707
66 Na 1 9.000 9.217 -0.217
67 Na 1 9.000 9.198 -0.198
68 Na 1 9.000 9.970 -0.970
69 Na 1 9.000 9.368 -0.368
70 Na 1 9.000 9.307 -0.307
71 Na 1 9.000 8.767 0.233
72 Na 1 9.000 9.194 -0.194
73 Na 1 9.000 9.246 -0.246
74 Na 1 9.000 9.230 -0.230
75 Na 1 9.000 9.394 -0.394
76 Na 1 9.000 9.180 -0.180
77 Na 1 9.000 9.307 -0.307
78 Na 1 9.000 9.422 -0.422
79 Na 1 9.000 9.236 -0.236
80 Na 1 9.000 9.184 -0.184
81 Na 1 9.000 9.447 -0.447
82 Na 1 9.000 9.943 -0.943
83 Na 1 9.000 9.075 -0.075
84 Na 1 9.000 9.030 -0.030
85 Na 1 9.000 8.977 0.023
86 Na 1 9.000 9.146 -0.146
87 Na 1 9.000 9.135 -0.135
88 Na 1 9.000 9.357 -0.357
89 Na 1 9.000 9.610 -0.610
90 Na 1 9.000 9.441 -0.441
91 Na 1 9.000 9.188 -0.188
92 Na 1 9.000 9.430 -0.430
93 Na 1 9.000 9.534 -0.534
94 Na 1 9.000 9.276 -0.276
95 Na 1 9.000 9.259 -0.259
96 Na 1 9.000 9.081 -0.081
97 Na 1 9.000 9.404 -0.404
98 Na 1 9.000 9.054 -0.054
99 Na 1 9.000 9.410 -0.410
100 Na 1 9.000 9.011 -0.011
101 Na 1 9.000 9.173 -0.173
102 Na 1 9.000 8.954 0.046
103 Na 1 9.000 9.866 -0.866
104 Na 1 9.000 8.969 0.031
105 Na 1 9.000 9.437 -0.437
106 Na 1 9.000 9.510 -0.510
107 Na 1 9.000 9.308 -0.308
108 Na 1 9.000 8.989 0.011
109 Na 1 9.000 9.204 -0.204
110 Na 1 9.000 9.532 -0.532
111 Na 1 9.000 9.561 -0.561
112 Na 1 9.000 9.108 -0.108
113 Na 1 9.000 8.988 0.012
114 Na 1 9.000 8.967 0.033
115 Na 1 9.000 9.293 -0.293
116 Na 1 9.000 9.475 -0.475
117 P 2 5.000 3.592 1.408
118 O 3 6.000 6.554 -0.554
119 O 3 6.000 6.534 -0.534
120 O 3 6.000 6.580 -0.580
121 O 3 6.000 6.432 -0.432
122 P 2 5.000 3.501 1.499
123 O 3 6.000 6.503 -0.503
124 O 3 6.000 6.481 -0.481
125 O 3 6.000 6.479 -0.479
126 P 2 5.000 3.526 1.474
127 O 3 6.000 6.529 -0.529
128 O 3 6.000 6.555 -0.555
129 O 3 6.000 6.574 -0.574
130 O 3 6.000 6.589 -0.589
131 P 2 5.000 3.547 1.453
132 O 3 6.000 6.607 -0.607
133 O 3 6.000 6.576 -0.576
134 O 3 6.000 6.589 -0.589
135 P 2 5.000 3.591 1.409
136 O 3 6.000 6.563 -0.563
137 O 3 6.000 6.624 -0.624
138 O 3 6.000 6.536 -0.536
139 O 3 6.000 6.357 -0.357
140 P 2 5.000 3.631 1.369
141 O 3 6.000 6.306 -0.306
142 O 3 6.000 6.377 -0.377
143 O 3 6.000 6.519 -0.519
144 P 2 5.000 3.564 1.436
145 O 3 6.000 6.471 -0.471
146 O 3 6.000 6.412 -0.412
147 O 3 6.000 6.543 -0.543
148 O 3 6.000 6.570 -0.570
149 P 2 5.000 3.596 1.404
150 O 3 6.000 6.631 -0.631
151 O 3 6.000 6.352 -0.352
152 O 3 6.000 6.518 -0.518
153 P 2 5.000 3.490 1.510
154 O 3 6.000 6.429 -0.429
155 O 3 6.000 6.596 -0.596
156 O 3 6.000 6.520 -0.520
157 O 3 6.000 6.448 -0.448
158 P 2 5.000 3.481 1.519
159 O 3 6.000 6.540 -0.540
160 O 3 6.000 6.478 -0.478
161 O 3 6.000 6.424 -0.424
162 P 2 5.000 3.524 1.476
163 O 3 6.000 6.450 -0.450
164 O 3 6.000 6.532 -0.532
165 O 3 6.000 6.592 -0.592
166 O 3 6.000 6.452 -0.452
167 P 2 5.000 3.517 1.483
168 O 3 6.000 6.566 -0.566
169 O 3 6.000 6.469 -0.469
170 O 3 6.000 6.500 -0.500
171 P 2 5.000 3.609 1.391
172 O 3 6.000 6.585 -0.585
173 O 3 6.000 6.398 -0.398
174 O 3 6.000 6.555 -0.555
175 O 3 6.000 6.546 -0.546
176 P 2 5.000 3.676 1.324
177 O 3 6.000 6.567 -0.567
178 O 3 6.000 6.441 -0.441
179 O 3 6.000 6.385 -0.385
180 P 2 5.000 3.547 1.453
181 O 3 6.000 6.632 -0.632
182 O 3 6.000 6.501 -0.501
183 O 3 6.000 6.608 -0.608
184 O 3 6.000 6.548 -0.548
185 P 2 5.000 3.537 1.463
186 O 3 6.000 6.561 -0.561
187 O 3 6.000 6.434 -0.434
188 O 3 6.000 6.414 -0.414
189 P 2 5.000 3.597 1.403
190 O 3 6.000 6.501 -0.501
191 O 3 6.000 6.601 -0.601
192 O 3 6.000 6.566 -0.566
193 O 3 6.000 6.494 -0.494
194 P 2 5.000 3.620 1.380
195 O 3 6.000 6.563 -0.563
196 O 3 6.000 6.456 -0.456
197 O 3 6.000 6.460 -0.460
198 P 2 5.000 3.621 1.379
199 O 3 6.000 6.562 -0.562
200 O 3 6.000 6.472 -0.472
201 O 3 6.000 6.580 -0.580
202 O 3 6.000 6.703 -0.703
203 P 2 5.000 3.570 1.430
204 O 3 6.000 6.777 -0.777
205 O 3 6.000 6.444 -0.444
206 O 3 6.000 6.507 -0.507
207 P 2 5.000 3.551 1.449
208 O 3 6.000 6.617 -0.617
209 O 3 6.000 6.488 -0.488
210 O 3 6.000 6.614 -0.614
211 O 3 6.000 6.526 -0.526
212 P 2 5.000 3.482 1.518
213 O 3 6.000 6.649 -0.649
214 O 3 6.000 6.468 -0.468
215 O 3 6.000 6.351 -0.351
216 P 2 5.000 3.625 1.375
217 O 3 6.000 6.538 -0.538
218 O 3 6.000 6.505 -0.505
219 O 3 6.000 6.537 -0.537
220 O 3 6.000 6.460 -0.460
221 P 2 5.000 3.499 1.501
222 O 3 6.000 6.540 -0.540
223 O 3 6.000 6.457 -0.457
224 O 3 6.000 6.497 -0.497
225 P 2 5.000 4.505 0.495
226 S 4 6.000 5.935 0.065
227 P 2 5.000 4.506 0.494
228 S 4 6.000 5.786 0.214
229 S 4 6.000 5.875 0.125
230 S 4 6.000 5.515 0.485
231 S 4 6.000 5.793 0.207
232 S 4 6.000 5.897 0.103
233 S 4 6.000 5.917 0.083
234 P 2 5.000 4.520 0.480
235 S 4 6.000 5.751 0.249
236 P 2 5.000 4.469 0.531
237 S 4 6.000 5.764 0.236
238 S 4 6.000 5.746 0.254
239 S 4 6.000 5.307 0.693
240 S 4 6.000 5.621 0.379
241 S 4 6.000 5.716 0.284
242 S 4 6.000 5.949 0.051
243 P 2 5.000 4.460 0.540
244 S 4 6.000 5.851 0.149
245 P 2 5.000 4.538 0.462
246 S 4 6.000 5.702 0.298
247 S 4 6.000 5.511 0.489
248 S 4 6.000 5.917 0.083
249 S 4 6.000 5.776 0.224
250 S 4 6.000 5.766 0.234
251 S 4 6.000 5.642 0.358
252 P 2 5.000 4.533 0.467
253 S 4 6.000 5.903 0.097
254 P 2 5.000 4.526 0.474
255 S 4 6.000 5.747 0.253
256 S 4 6.000 6.055 -0.055
257 S 4 6.000 5.644 0.356
258 S 4 6.000 5.776 0.224
259 S 4 6.000 5.934 0.066
260 S 4 6.000 5.856 0.144
261 P 2 5.000 4.504 0.496
262 S 4 6.000 5.608 0.392
263 P 2 5.000 4.470 0.530
264 S 4 6.000 5.646 0.354
265 S 4 6.000 5.776 0.224
266 S 4 6.000 5.896 0.104
267 S 4 6.000 6.001 -0.001
268 S 4 6.000 5.933 0.067
269 S 4 6.000 5.942 0.058
270 P 2 5.000 4.485 0.515
271 S 4 6.000 5.952 0.048
272 P 2 5.000 4.521 0.479
273 S 4 6.000 5.706 0.294
274 S 4 6.000 5.886 0.114
275 S 4 6.000 5.939 0.061
276 S 4 6.000 5.738 0.262
277 S 4 6.000 5.874 0.126
278 S 4 6.000 5.808 0.192
279 P 2 5.000 4.486 0.514
280 S 4 6.000 5.714 0.286
281 P 2 5.000 4.468 0.532
282 S 4 6.000 5.721 0.279
283 S 4 6.000 5.689 0.311
284 S 4 6.000 5.708 0.292
285 S 4 6.000 5.687 0.313
286 S 4 6.000 5.775 0.225
287 S 4 6.000 5.827 0.173
288 P 2 5.000 4.365 0.635
289 S 4 6.000 5.862 0.138
290 P 2 5.000 4.561 0.439
291 S 4 6.000 5.728 0.272
292 S 4 6.000 5.617 0.383
293 S 4 6.000 5.947 0.053
294 S 4 6.000 5.888 0.112
295 S 4 6.000 5.837 0.163
296 S 4 6.000 5.725 0.275
297 P 2 5.000 4.359 0.641
298 S 4 6.000 5.715 0.285
299 P 2 5.000 4.487 0.513
300 S 4 6.000 5.654 0.346
301 S 4 6.000 5.472 0.528
302 S 4 6.000 5.564 0.436
303 S 4 6.000 5.816 0.184
304 S 4 6.000 6.020 -0.020
305 S 4 6.000 5.773 0.227
306 P 2 5.000 4.537 0.463
307 S 4 6.000 5.888 0.112
308 P 2 5.000 4.515 0.485
309 S 4 6.000 5.864 0.136
310 S 4 6.000 5.580 0.420
311 S 4 6.000 5.929 0.071
312 S 4 6.000 5.675 0.325
313 S 4 6.000 5.969 0.031
314 S 4 6.000 5.826 0.174
315 P 2 5.000 4.500 0.500
316 S 4 6.000 5.589 0.411
317 P 2 5.000 4.475 0.525
318 S 4 6.000 5.734 0.266
319 S 4 6.000 5.763 0.237
320 S 4 6.000 5.723 0.277
321 S 4 6.000 5.711 0.289
322 S 4 6.000 5.698 0.302
323 S 4 6.000 5.855 0.145
324 P 2 5.000 4.417 0.583
325 S 4 6.000 5.703 0.297
326 P 2 5.000 4.508 0.492
327 S 4 6.000 5.652 0.348
328 S 4 6.000 5.625 0.375
329 S 4 6.000 5.758 0.242
330 S 4 6.000 5.669 0.331
331 S 4 6.000 5.938 0.062
332 S 4 6.000 5.362 0.638
333 P 2 5.000 4.492 0.508
334 S 4 6.000 5.841 0.159
335 P 2 5.000 4.490 0.510
336 S 4 6.000 5.823 0.177
337 S 4 6.000 5.919 0.081
338 S 4 6.000 5.690 0.310
339 S 4 6.000 5.890 0.110
340 S 4 6.000 5.677 0.323
341 S 4 6.000 5.789 0.211
342 P 2 5.000 4.416 0.584
343 S 4 6.000 5.860 0.140
344 P 2 5.000 4.518 0.482
345 S 4 6.000 5.769 0.231
346 S 4 6.000 5.884 0.116
347 S 4 6.000 5.953 0.047
348 S 4 6.000 5.915 0.085
349 S 4 6.000 6.068 -0.068
350 S 4 6.000 5.634 0.366
351 P 2 5.000 4.530 0.470
352 S 4 6.000 5.750 0.250
353 P 2 5.000 4.482 0.518
354 S 4 6.000 5.909 0.091
355 S 4 6.000 5.499 0.501
356 S 4 6.000 5.897 0.103
357 S 4 6.000 5.692 0.308
358 S 4 6.000 5.776 0.224
359 S 4 6.000 5.744 0.256
360 P 2 5.000 4.517 0.483
361 S 4 6.000 5.748 0.252
362 P 2 5.000 4.436 0.564
363 S 4 6.000 5.941 0.059
364 S 4 6.000 5.337 0.663
365 S 4 6.000 5.611 0.389
366 S 4 6.000 5.328 0.672
367 S 4 6.000 5.770 0.230
368 S 4 6.000 5.627 0.373
369 P 2 5.000 4.460 0.540
370 S 4 6.000 5.769 0.231
371 P 2 5.000 4.457 0.543
372 S 4 6.000 5.842 0.158
373 S 4 6.000 5.776 0.224
374 S 4 6.000 5.926 0.074
375 S 4 6.000 5.546 0.454
376 S 4 6.000 5.251 0.749
377 S 4 6.000 5.477 0.523
Total Charge 0.000
!-----------------------------------------------------------------------------!
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9452222154 312.0547777846
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6475.5396354138 -6163.4848751336
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999824956
Total charge density (r-space): 0.0000175044
Total Rho_soft + Rho0_soft (g-space): -0.0000048846
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -8419.444061365575180
STRESS TENSOR [GPa]
X Y Z
X 3.32052854 -0.78224816 -0.63957301
Y -0.78224816 1.58700996 0.40033286
Z -0.63957301 0.40033286 1.35109512
1/3 Trace(stress tensor): 2.08621121E+00
Det(stress tensor) : 5.51236600E+00
EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
1.04988915 1.36649984 3.84224463
0.04143141 0.45694078 0.88853169
-0.55759732 0.74850230 -0.35892832
0.82907700 0.48057198 -0.28580046
-------- Informations at step = 2 ------------
Optimization Method = BFGS
Total Energy = -8419.4440613656
Internal Pressure [bar] = 20862.1120747727
Real energy change = -2.4202914399
Predicted change in energy = -2.0738405600
Scaling factor = 0.4232268142
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 299.607
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0849119226
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.4571831649
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0352987879
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = 20762.1120747727
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 3
--------------------------
Step is scaled; Scaling factor = 0.07408
CELL| Volume [angstrom^3]: 8377.491
CELL| Vector a [angstrom]: 20.310 0.000 0.000 |a| = 20.310
CELL| Vector b [angstrom]: 0.000 20.310 0.000 |b| = 20.310
CELL| Vector c [angstrom]: 0.000 0.000 20.310 |c| = 20.310
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
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 17560413 cutoff [a.u.] 250.00
count for grid 2: 8073801 cutoff [a.u.] 83.33
count for grid 3: 7514412 cutoff [a.u.] 27.78
count for grid 4: 2839390 cutoff [a.u.] 9.26
count for grid 5: 768666 cutoff [a.u.] 3.09
total gridlevel count : 36756682
PW_GRID| Information for grid number 784
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 144 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 250.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -137 137 Points: 275
PW_GRID| Bounds 2 -137 137 Points: 275
PW_GRID| Bounds 3 -137 137 Points: 275
PW_GRID| Volume element (a.u.^3) 0.2718E-02 Volume (a.u.^3) 56534.1108
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 144422.7 144650 144375
PW_GRID| G-Rays 525.2 526 525
PW_GRID| Real Space Points 144422.7 151250 75625
PW_GRID| Information for grid number 785
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 144 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 83.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -80 79 Points: 160
PW_GRID| Bounds 2 -80 79 Points: 160
PW_GRID| Bounds 3 -80 79 Points: 160
PW_GRID| Volume element (a.u.^3) 0.1380E-01 Volume (a.u.^3) 56534.1108
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 28444.4 28800 28160
PW_GRID| G-Rays 177.8 180 176
PW_GRID| Real Space Points 28444.4 51200 25600
PW_GRID| Information for grid number 786
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 27.8
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -48 47 Points: 96
PW_GRID| Bounds 2 -48 47 Points: 96
PW_GRID| Bounds 3 -48 47 Points: 96
PW_GRID| Volume element (a.u.^3) 0.6390E-01 Volume (a.u.^3) 56534.1108
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 6144.0 6240 6048
PW_GRID| G-Rays 64.0 65 63
PW_GRID| Real Space Points 6144.0 6144 6144
PW_GRID| Information for grid number 787
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 9.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -27 26 Points: 54
PW_GRID| Bounds 2 -27 26 Points: 54
PW_GRID| Bounds 3 -27 26 Points: 54
PW_GRID| Volume element (a.u.^3) 0.3590 Volume (a.u.^3) 56534.1108
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 1093.5 1188 1026
PW_GRID| G-Rays 20.2 22 19
PW_GRID| Real Space Points 1093.5 1350 864
PW_GRID| Information for grid number 788
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 3.1
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -16 15 Points: 32
PW_GRID| Bounds 2 -16 15 Points: 32
PW_GRID| Bounds 3 -16 15 Points: 32
PW_GRID| Volume element (a.u.^3) 1.725 Volume (a.u.^3) 56534.1108
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 227.6 256 192
PW_GRID| G-Rays 7.1 8 6
PW_GRID| Real Space Points 227.6 288 128
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 784
RS_GRID| Bounds 1 -137 137 Points: 275
RS_GRID| Bounds 2 -137 137 Points: 275
RS_GRID| Bounds 3 -137 137 Points: 275
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 28
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 28
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 28
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 124.8 125 124
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 101.8 102 101
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 101.8 102 101
RS_GRID| Information for grid number 785
RS_GRID| Bounds 1 -80 79 Points: 160
RS_GRID| Bounds 2 -80 79 Points: 160
RS_GRID| Bounds 3 -80 79 Points: 160
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 27
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 27
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 27
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 94.0 94 94
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 80.7 81 80
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 80.7 81 80
RS_GRID| Information for grid number 786
RS_GRID| Bounds 1 -48 47 Points: 96
RS_GRID| Bounds 2 -48 47 Points: 96
RS_GRID| Bounds 3 -48 47 Points: 96
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 787
RS_GRID| Bounds 1 -27 26 Points: 54
RS_GRID| Bounds 2 -27 26 Points: 54
RS_GRID| Bounds 3 -27 26 Points: 54
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 788
RS_GRID| Bounds 1 -16 15 Points: 32
RS_GRID| Bounds 2 -16 15 Points: 32
RS_GRID| Bounds 3 -16 15 Points: 32
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 213337
Total number of matrix elements: 115115998
Average number of particle pairs: 1482
Maximum number of particle pairs: 1608
Average number of matrix element: 799417
Maximum number of matrix elements: 867128
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 71177
Percentage non-zero blocks: 99.89
Average number of blocks per CPU: 495
Maximum number of blocks per CPU: 534
Average number of matrix elements per CPU: 270281
Maximum number of matrix elements per CPU: 292167
Number of electrons: 2552
Number of occupied orbitals: 1276
Number of molecular orbitals: 1276
Number of orbital functions: 8816
Number of independent orbital functions: 8816
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
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8987499384 312.1012500616
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6384.9037992259 -6072.8025659990
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999831653
Total charge density (r-space): 0.0000168347
Total Rho_soft + Rho0_soft (g-space): -0.0000055468
1 OT CG 0.80E-01 8.2 0.00086442 -8419.7388023829 -8.42E+03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6640851962 312.3359148038
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6376.2599371902 -6063.9240393581
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999830284
Total charge density (r-space): 0.0000169716
Total Rho_soft + Rho0_soft (g-space): -0.0000054076
2 OT LS 0.62E-01 5.8 -8419.9774342661
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.7161713807 312.2838286193
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6378.0955786860 -6065.8117670052
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999830616
Total charge density (r-space): 0.0000169384
Total Rho_soft + Rho0_soft (g-space): -0.0000054413
3 OT CG 0.62E-01 7.7 0.00080090 -8419.9984334144 -2.60E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6273302287 312.3726697713
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6373.8368378895 -6061.4641851832
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999829351
Total charge density (r-space): 0.0000170649
Total Rho_soft + Rho0_soft (g-space): -0.0000053140
4 OT LS 0.46E-01 5.7 -8420.1476578680
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6492591373 312.3507408627
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6374.7274463690 -6062.3767225371
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999829693
Total charge density (r-space): 0.0000170307
Total Rho_soft + Rho0_soft (g-space): -0.0000053484
5 OT CG 0.46E-01 9.2 0.00061289 -8420.1654697746 -1.67E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.7173961713 312.2826038287
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6376.0463751592 -6063.7637883782
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999829522
Total charge density (r-space): 0.0000170478
Total Rho_soft + Rho0_soft (g-space): -0.0000053320
6 OT LS 0.43E-01 6.1 -8420.2547969698
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.7118098360 312.2881901640
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6375.9032558529 -6063.6150827350
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999829539
Total charge density (r-space): 0.0000170461
Total Rho_soft + Rho0_soft (g-space): -0.0000053336
7 OT CG 0.43E-01 7.7 0.00051221 -8420.2555723918 -9.01E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8074451925 312.1925548075
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6378.0451940093 -6065.8526562282
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999829737
Total charge density (r-space): 0.0000170263
Total Rho_soft + Rho0_soft (g-space): -0.0000053544
8 OT LS 0.21E-01 6.1 -8420.2508795848
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.7598053929 312.2401946071
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6376.8478108448 -6064.6076332727
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999829650
Total charge density (r-space): 0.0000170350
Total Rho_soft + Rho0_soft (g-space): -0.0000053452
9 OT CG 0.21E-01 7.7 0.00035292 -8420.2857366720 -3.02E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.7935169909 312.2064830091
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6377.2575328221 -6065.0510668311
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999829819
Total charge density (r-space): 0.0000170181
Total Rho_soft + Rho0_soft (g-space): -0.0000053625
10 OT LS 0.33E-01 6.1 -8420.3054613418
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8134924798 312.1865075202
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6377.5197304874 -6065.3332399755
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999829916
Total charge density (r-space): 0.0000170084
Total Rho_soft + Rho0_soft (g-space): -0.0000053724
11 OT CG 0.33E-01 7.7 0.00024342 -8420.3086726017 -2.29E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8325177015 312.1674822985
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6377.2435095426 -6065.0760442322
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999830119
Total charge density (r-space): 0.0000169881
Total Rho_soft + Rho0_soft (g-space): -0.0000053928
12 OT LS 0.30E-01 6.1 -8420.3186918907
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8310796385 312.1689203615
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6377.2634733320 -6065.0945699602
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999830103
Total charge density (r-space): 0.0000169897
Total Rho_soft + Rho0_soft (g-space): -0.0000053913
13 OT CG 0.30E-01 7.7 0.00020382 -8420.3187622003 -1.01E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8331503775 312.1668496225
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6376.7684353541 -6064.6016027064
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999830252
Total charge density (r-space): 0.0000169748
Total Rho_soft + Rho0_soft (g-space): -0.0000054061
14 OT LS 0.37E-01 7.9 -8420.3271406606
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8336298704 312.1663701296
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6376.6575220199 -6064.4911688617
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999830285
Total charge density (r-space): 0.0000169715
Total Rho_soft + Rho0_soft (g-space): -0.0000054095
15 OT CG 0.37E-01 7.8 0.00016017 -8420.3274360969 -8.67E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8265896374 312.1734103626
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6376.5462885955 -6064.3728951953
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999830376
Total charge density (r-space): 0.0000169624
Total Rho_soft + Rho0_soft (g-space): -0.0000054185
16 OT LS 0.33E-01 6.2 -8420.3320769241
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8274286386 312.1725713614
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6376.5589211609 -6064.3863667629
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999830366
Total charge density (r-space): 0.0000169634
Total Rho_soft + Rho0_soft (g-space): -0.0000054175
17 OT CG 0.33E-01 7.8 0.00016300 -8420.3321609095 -4.72E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8185335946 312.1814664054
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6376.8424833974 -6064.6610339467
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999830453
Total charge density (r-space): 0.0000169547
Total Rho_soft + Rho0_soft (g-space): -0.0000054261
18 OT LS 0.33E-01 6.2 -8420.3371597045
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8183460455 312.1816539545
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6376.8485257983 -6064.6668887983
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999830455
Total charge density (r-space): 0.0000169545
Total Rho_soft + Rho0_soft (g-space): -0.0000054262
19 OT CG 0.33E-01 7.8 0.00012700 -8420.3371620102 -5.00E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8156403877 312.1843596123
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6377.3367133417 -6065.1523706746
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999830548
Total charge density (r-space): 0.0000169452
Total Rho_soft + Rho0_soft (g-space): -0.0000054355
20 OT LS 0.38E-01 6.2 -8420.3405802381
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8152682359 312.1847317641
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6377.4065209447 -6065.2218061245
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999830561
Total charge density (r-space): 0.0000169439
Total Rho_soft + Rho0_soft (g-space): -0.0000054368
21 OT CG 0.38E-01 9.4 0.00012864 -8420.3406350073 -3.47E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8174212315 312.1825787685
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6378.0412233434 -6065.8586615041
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999830708
Total charge density (r-space): 0.0000169292
Total Rho_soft + Rho0_soft (g-space): -0.0000054515
22 OT LS 0.35E-01 6.3 -8420.3439066841
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8172401074 312.1827598926
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6377.9937452503 -6065.8110022880
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999830697
Total charge density (r-space): 0.0000169303
Total Rho_soft + Rho0_soft (g-space): -0.0000054504
23 OT CG 0.35E-01 7.9 0.00010182 -8420.3439287709 -3.29E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8217495024 312.1782504976
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6378.0970243951 -6065.9187908192
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999830784
Total charge density (r-space): 0.0000169216
Total Rho_soft + Rho0_soft (g-space): -0.0000054592
24 OT LS 0.41E-01 6.3 -8420.3462683380
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8224714151 312.1775285849
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6378.1126836571 -6065.9351719924
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999830797
Total charge density (r-space): 0.0000169203
Total Rho_soft + Rho0_soft (g-space): -0.0000054605
25 OT CG 0.41E-01 8.0 0.00010180 -8420.3463112064 -2.38E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8273857972 312.1726142028
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6377.7097267256 -6065.5371294348
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999830879
Total charge density (r-space): 0.0000169121
Total Rho_soft + Rho0_soft (g-space): -0.0000054688
26 OT LS 0.32E-01 6.3 -8420.3480060449
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8262549380 312.1737450620
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6377.8005163591 -6065.6267882110
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999830861
Total charge density (r-space): 0.0000169139
Total Rho_soft + Rho0_soft (g-space): -0.0000054669
27 OT CG 0.32E-01 7.9 0.00007874 -8420.3481600288 -1.85E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8258388355 312.1741611645
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6377.2222997104 -6065.0481554579
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999830880
Total charge density (r-space): 0.0000169120
Total Rho_soft + Rho0_soft (g-space): -0.0000054688
28 OT LS 0.37E-01 8.0 -8420.3494244870
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8257768031 312.1742231969
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6377.1256881419 -6064.9514818567
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999830883
Total charge density (r-space): 0.0000169117
Total Rho_soft + Rho0_soft (g-space): -0.0000054691
29 OT CG 0.37E-01 8.0 0.00007469 -8420.3494509000 -1.29E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8232201959 312.1767798041
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6376.3249234844 -6064.1481605918
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999830886
Total charge density (r-space): 0.0000169114
Total Rho_soft + Rho0_soft (g-space): -0.0000054694
30 OT LS 0.33E-01 6.3 -8420.3504630131
Leaving inner SCF loop after reaching 30 steps.
Electronic density on regular grids: -2239.8232201959 312.1767798041
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6376.3249234844 -6064.1481605918
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999830886
Total charge density (r-space): 0.0000169114
Total Rho_soft + Rho0_soft (g-space): -0.0000054694
Overlap energy of the core charge distribution: 0.00000138711199
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5303.03435318575248
Hartree energy: 6238.88547927071431
Exchange-correlation energy: -1088.03426665970073
GAPW| Exc from hard and soft atomic rho1: -399.78470038243324
GAPW| local Eh = 1 center integrals: 48.71968270584053
Total energy: -8420.35046301312468
outer SCF iter = 1 RMS gradient = 0.75E-04 energy = -8420.3504630131
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8235069660 312.1764930340
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6376.4163523198 -6064.2398761972
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999830886
Total charge density (r-space): 0.0000169114
Total Rho_soft + Rho0_soft (g-space): -0.0000054693
1 OT CG 0.80E-01 17.0 0.00006243 -8420.3504800562 -1.03E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8235034128 312.1764965872
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6376.7270316077 -6064.5505519350
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999830856
Total charge density (r-space): 0.0000169144
Total Rho_soft + Rho0_soft (g-space): -0.0000054664
2 OT LS 0.26E-01 6.0 -8420.3486052249
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8235980475 312.1764019525
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6376.5165038832 -6064.3401188431
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999830877
Total charge density (r-space): 0.0000169123
Total Rho_soft + Rho0_soft (g-space): -0.0000054684
3 OT CG 0.26E-01 7.6 0.00004580 -8420.3510515095 -5.71E-04
*** SCF run converged in 3 steps ***
Electronic density on regular grids: -2239.8235980475 312.1764019525
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6376.5165038832 -6064.3401188431
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999830877
Total charge density (r-space): 0.0000169123
Total Rho_soft + Rho0_soft (g-space): -0.0000054684
Overlap energy of the core charge distribution: 0.00000138711199
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5303.05154630487414
Hartree energy: 6238.87171288618083
Exchange-correlation energy: -1088.03876917841239
GAPW| Exc from hard and soft atomic rho1: -399.78449177825701
GAPW| local Eh = 1 center integrals: 48.71996138938221
Total energy: -8420.35105150952950
outer SCF iter = 2 RMS gradient = 0.46E-04 energy = -8420.3510515095
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8236583678 312.1763416322
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6376.6420827510 -6064.4657580326
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999830861
Total charge density (r-space): 0.0000169139
Total Rho_soft + Rho0_soft (g-space): -0.0000054669
1 OT CG 0.80E-01 18.6 0.00003191 -8420.3515034706 -4.52E-04
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -2239.8236583678 312.1763416322
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6376.6420827510 -6064.4657580326
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999830861
Total charge density (r-space): 0.0000169139
Total Rho_soft + Rho0_soft (g-space): -0.0000054669
Overlap energy of the core charge distribution: 0.00000138711199
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5303.07393112791215
Hartree energy: 6238.85410358848276
Exchange-correlation energy: -1088.04458526218241
GAPW| Exc from hard and soft atomic rho1: -399.78450999213953
GAPW| local Eh = 1 center integrals: 48.72056820060038
Total energy: -8420.35150347062336
outer SCF iter = 3 RMS gradient = 0.32E-04 energy = -8420.3515034706
outer SCF loop converged in 3 iterations or 34 steps
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.403586 0.596414
2 Na 1 8.795539 0.204461
3 Na 1 8.415154 0.584846
4 Na 1 8.788148 0.211852
5 Na 1 8.590383 0.409617
6 Na 1 8.645064 0.354936
7 Na 1 8.639335 0.360665
8 Na 1 8.673761 0.326239
9 Na 1 8.711340 0.288660
10 Na 1 8.686887 0.313113
11 Na 1 8.343597 0.656403
12 Na 1 8.340170 0.659830
13 Na 1 8.725616 0.274384
14 Na 1 8.301674 0.698326
15 Na 1 8.312766 0.687234
16 Na 1 9.047741 -0.047741
17 Na 1 8.631657 0.368343
18 Na 1 8.633422 0.366578
19 Na 1 8.652339 0.347661
20 Na 1 8.398717 0.601283
21 Na 1 8.530644 0.469356
22 Na 1 8.385901 0.614099
23 Na 1 8.729980 0.270020
24 Na 1 8.641516 0.358484
25 Na 1 8.607827 0.392173
26 Na 1 8.503135 0.496865
27 Na 1 8.335421 0.664579
28 Na 1 8.740270 0.259730
29 Na 1 8.533745 0.466255
30 Na 1 8.488698 0.511302
31 Na 1 8.581278 0.418722
32 Na 1 8.507546 0.492454
33 Na 1 8.358604 0.641396
34 Na 1 8.846931 0.153069
35 Na 1 8.482996 0.517004
36 Na 1 8.569368 0.430632
37 Na 1 8.671772 0.328228
38 Na 1 8.703253 0.296747
39 Na 1 8.736147 0.263853
40 Na 1 8.724117 0.275883
41 Na 1 8.298993 0.701007
42 Na 1 8.758452 0.241548
43 Na 1 8.699108 0.300892
44 Na 1 8.696228 0.303772
45 Na 1 8.420249 0.579751
46 Na 1 8.634888 0.365112
47 Na 1 8.920601 0.079399
48 Na 1 8.556057 0.443943
49 Na 1 8.592766 0.407234
50 Na 1 8.651032 0.348968
51 Na 1 8.424091 0.575909
52 Na 1 8.543755 0.456245
53 Na 1 8.651233 0.348767
54 Na 1 8.620272 0.379728
55 Na 1 8.991133 0.008867
56 Na 1 8.605600 0.394400
57 Na 1 8.644645 0.355355
58 Na 1 8.931199 0.068801
59 Na 1 8.755330 0.244670
60 Na 1 8.538960 0.461040
61 Na 1 8.457838 0.542162
62 Na 1 8.397452 0.602548
63 Na 1 8.504034 0.495966
64 Na 1 8.625453 0.374547
65 Na 1 8.493996 0.506004
66 Na 1 8.501292 0.498708
67 Na 1 8.903226 0.096774
68 Na 1 8.809376 0.190624
69 Na 1 8.587248 0.412752
70 Na 1 8.801084 0.198916
71 Na 1 8.671221 0.328779
72 Na 1 8.581369 0.418631
73 Na 1 8.419319 0.580681
74 Na 1 8.534492 0.465508
75 Na 1 8.558092 0.441908
76 Na 1 8.412261 0.587739
77 Na 1 8.439116 0.560884
78 Na 1 8.379269 0.620731
79 Na 1 8.449602 0.550398
80 Na 1 8.755281 0.244719
81 Na 1 8.618386 0.381614
82 Na 1 8.640847 0.359153
83 Na 1 8.605864 0.394136
84 Na 1 8.507296 0.492704
85 Na 1 9.109244 -0.109244
86 Na 1 8.658120 0.341880
87 Na 1 8.683724 0.316276
88 Na 1 8.495855 0.504145
89 Na 1 8.394951 0.605049
90 Na 1 8.397856 0.602144
91 Na 1 8.723935 0.276065
92 Na 1 8.407706 0.592294
93 Na 1 8.484482 0.515518
94 Na 1 8.533933 0.466067
95 Na 1 8.795641 0.204359
96 Na 1 8.214451 0.785549
97 Na 1 8.773784 0.226216
98 Na 1 8.715261 0.284739
99 Na 1 8.545534 0.454466
100 Na 1 8.742406 0.257594
101 Na 1 8.567134 0.432866
102 Na 1 8.454472 0.545528
103 Na 1 8.367390 0.632610
104 Na 1 9.208889 -0.208889
105 Na 1 8.547790 0.452210
106 Na 1 8.281831 0.718169
107 Na 1 8.736405 0.263595
108 Na 1 8.495563 0.504437
109 Na 1 8.445209 0.554791
110 Na 1 8.375707 0.624293
111 Na 1 8.492294 0.507706
112 Na 1 8.777777 0.222223
113 Na 1 8.658858 0.341142
114 Na 1 8.677144 0.322856
115 Na 1 8.711893 0.288107
116 Na 1 8.482703 0.517297
117 P 2 4.534371 0.465629
118 O 3 6.311427 -0.311427
119 O 3 6.361869 -0.361869
120 O 3 6.193804 -0.193804
121 O 3 6.622412 -0.622412
122 P 2 4.516568 0.483432
123 O 3 6.571451 -0.571451
124 O 3 6.354685 -0.354685
125 O 3 6.569848 -0.569848
126 P 2 4.581097 0.418903
127 O 3 6.277961 -0.277961
128 O 3 6.463964 -0.463964
129 O 3 6.219406 -0.219406
130 O 3 6.284981 -0.284981
131 P 2 4.555820 0.444180
132 O 3 6.354341 -0.354341
133 O 3 6.254530 -0.254530
134 O 3 6.219413 -0.219413
135 P 2 4.596075 0.403925
136 O 3 6.362655 -0.362655
137 O 3 6.424937 -0.424937
138 O 3 6.280622 -0.280622
139 O 3 6.412334 -0.412334
140 P 2 4.451981 0.548019
141 O 3 6.405505 -0.405505
142 O 3 6.175947 -0.175947
143 O 3 6.205851 -0.205851
144 P 2 4.566654 0.433346
145 O 3 6.521051 -0.521051
146 O 3 6.434393 -0.434393
147 O 3 6.224498 -0.224498
148 O 3 6.448255 -0.448255
149 P 2 4.581399 0.418601
150 O 3 6.548426 -0.548426
151 O 3 6.396449 -0.396449
152 O 3 6.332988 -0.332988
153 P 2 4.575270 0.424730
154 O 3 6.487675 -0.487675
155 O 3 6.414539 -0.414539
156 O 3 6.121512 -0.121512
157 O 3 6.388594 -0.388594
158 P 2 4.614529 0.385471
159 O 3 6.446308 -0.446308
160 O 3 6.233388 -0.233388
161 O 3 6.464790 -0.464790
162 P 2 4.488007 0.511993
163 O 3 6.446529 -0.446529
164 O 3 6.529872 -0.529872
165 O 3 6.225393 -0.225393
166 O 3 6.422990 -0.422990
167 P 2 4.317775 0.682225
168 O 3 6.362953 -0.362953
169 O 3 6.293854 -0.293854
170 O 3 6.271842 -0.271842
171 P 2 4.503234 0.496766
172 O 3 6.444946 -0.444946
173 O 3 6.593725 -0.593725
174 O 3 6.299212 -0.299212
175 O 3 6.554247 -0.554247
176 P 2 4.499481 0.500519
177 O 3 6.544092 -0.544092
178 O 3 6.426705 -0.426705
179 O 3 6.377078 -0.377078
180 P 2 4.444918 0.555082
181 O 3 6.228438 -0.228438
182 O 3 6.518984 -0.518984
183 O 3 6.190557 -0.190557
184 O 3 6.474320 -0.474320
185 P 2 4.527811 0.472189
186 O 3 6.467709 -0.467709
187 O 3 6.223698 -0.223698
188 O 3 6.257434 -0.257434
189 P 2 4.584684 0.415316
190 O 3 6.310155 -0.310155
191 O 3 6.399782 -0.399782
192 O 3 6.193594 -0.193594
193 O 3 6.463949 -0.463949
194 P 2 4.459990 0.540010
195 O 3 6.343052 -0.343052
196 O 3 6.452820 -0.452820
197 O 3 6.502683 -0.502683
198 P 2 4.573662 0.426338
199 O 3 6.220548 -0.220548
200 O 3 6.466209 -0.466209
201 O 3 6.197185 -0.197185
202 O 3 6.342456 -0.342456
203 P 2 4.617127 0.382873
204 O 3 6.153619 -0.153619
205 O 3 6.424675 -0.424675
206 O 3 6.407753 -0.407753
207 P 2 4.553561 0.446439
208 O 3 6.255752 -0.255752
209 O 3 6.517943 -0.517943
210 O 3 6.155900 -0.155900
211 O 3 6.371262 -0.371262
212 P 2 4.585014 0.414986
213 O 3 6.426445 -0.426445
214 O 3 6.336028 -0.336028
215 O 3 6.420989 -0.420989
216 P 2 4.556514 0.443486
217 O 3 6.378893 -0.378893
218 O 3 6.393814 -0.393814
219 O 3 6.190462 -0.190462
220 O 3 6.204953 -0.204953
221 P 2 4.613273 0.386727
222 O 3 6.441701 -0.441701
223 O 3 6.277244 -0.277244
224 O 3 6.456738 -0.456738
225 P 2 4.867658 0.132342
226 S 4 6.084777 -0.084777
227 P 2 4.803594 0.196406
228 S 4 6.392659 -0.392659
229 S 4 6.285063 -0.285063
230 S 4 6.500570 -0.500570
231 S 4 6.515212 -0.515212
232 S 4 6.141807 -0.141807
233 S 4 6.166939 -0.166939
234 P 2 4.835356 0.164644
235 S 4 6.141099 -0.141099
236 P 2 4.882101 0.117899
237 S 4 6.169708 -0.169708
238 S 4 6.266044 -0.266044
239 S 4 5.951450 0.048550
240 S 4 6.266598 -0.266598
241 S 4 6.211109 -0.211109
242 S 4 6.246554 -0.246554
243 P 2 4.823183 0.176817
244 S 4 5.961518 0.038482
245 P 2 4.817965 0.182035
246 S 4 6.477724 -0.477724
247 S 4 6.549522 -0.549522
248 S 4 6.248412 -0.248412
249 S 4 6.461248 -0.461248
250 S 4 6.346913 -0.346913
251 S 4 6.162220 -0.162220
252 P 2 4.880020 0.119980
253 S 4 6.185198 -0.185198
254 P 2 4.775166 0.224834
255 S 4 6.329211 -0.329211
256 S 4 6.082854 -0.082854
257 S 4 6.537942 -0.537942
258 S 4 6.389957 -0.389957
259 S 4 6.151331 -0.151331
260 S 4 6.100197 -0.100197
261 P 2 4.890359 0.109641
262 S 4 6.303903 -0.303903
263 P 2 4.906127 0.093873
264 S 4 6.079541 -0.079541
265 S 4 6.277478 -0.277478
266 S 4 6.239841 -0.239841
267 S 4 6.291183 -0.291183
268 S 4 6.155989 -0.155989
269 S 4 5.982482 0.017518
270 P 2 4.851270 0.148730
271 S 4 6.115103 -0.115103
272 P 2 4.842244 0.157756
273 S 4 6.220638 -0.220638
274 S 4 6.208836 -0.208836
275 S 4 6.114075 -0.114075
276 S 4 6.450831 -0.450831
277 S 4 6.309482 -0.309482
278 S 4 6.397539 -0.397539
279 P 2 4.864174 0.135826
280 S 4 6.173939 -0.173939
281 P 2 4.826383 0.173617
282 S 4 6.374983 -0.374983
283 S 4 6.512893 -0.512893
284 S 4 6.314297 -0.314297
285 S 4 6.516384 -0.516384
286 S 4 6.310289 -0.310289
287 S 4 6.287190 -0.287190
288 P 2 4.891719 0.108281
289 S 4 6.140270 -0.140270
290 P 2 4.947441 0.052559
291 S 4 6.113585 -0.113585
292 S 4 6.472607 -0.472607
293 S 4 5.998321 0.001679
294 S 4 6.085780 -0.085780
295 S 4 6.033152 -0.033152
296 S 4 6.184817 -0.184817
297 P 2 4.854429 0.145571
298 S 4 6.147386 -0.147386
299 P 2 4.830431 0.169569
300 S 4 6.442810 -0.442810
301 S 4 6.341311 -0.341311
302 S 4 6.436635 -0.436635
303 S 4 6.368111 -0.368111
304 S 4 6.211372 -0.211372
305 S 4 6.317341 -0.317341
306 P 2 4.867749 0.132251
307 S 4 6.111607 -0.111607
308 P 2 4.860716 0.139284
309 S 4 6.298527 -0.298527
310 S 4 6.496229 -0.496229
311 S 4 6.351486 -0.351486
312 S 4 6.432926 -0.432926
313 S 4 6.294631 -0.294631
314 S 4 6.056210 -0.056210
315 P 2 4.775405 0.224595
316 S 4 6.307939 -0.307939
317 P 2 4.774101 0.225899
318 S 4 6.353170 -0.353170
319 S 4 6.327811 -0.327811
320 S 4 6.339733 -0.339733
321 S 4 6.293013 -0.293013
322 S 4 6.279178 -0.279178
323 S 4 6.312689 -0.312689
324 P 2 4.876586 0.123414
325 S 4 6.166625 -0.166625
326 P 2 4.731618 0.268382
327 S 4 6.343768 -0.343768
328 S 4 6.458795 -0.458795
329 S 4 6.388011 -0.388011
330 S 4 6.477109 -0.477109
331 S 4 6.266781 -0.266781
332 S 4 6.186337 -0.186337
333 P 2 4.914297 0.085703
334 S 4 6.232017 -0.232017
335 P 2 4.908575 0.091425
336 S 4 6.298488 -0.298488
337 S 4 6.345392 -0.345392
338 S 4 6.385508 -0.385508
339 S 4 6.057012 -0.057012
340 S 4 6.322519 -0.322519
341 S 4 6.248779 -0.248779
342 P 2 4.908060 0.091940
343 S 4 6.100320 -0.100320
344 P 2 4.833512 0.166488
345 S 4 6.285273 -0.285273
346 S 4 6.294453 -0.294453
347 S 4 6.400777 -0.400777
348 S 4 6.263181 -0.263181
349 S 4 6.239009 -0.239009
350 S 4 6.357522 -0.357522
351 P 2 4.824531 0.175469
352 S 4 5.983774 0.016226
353 P 2 4.856736 0.143264
354 S 4 6.243220 -0.243220
355 S 4 6.548442 -0.548442
356 S 4 6.294964 -0.294964
357 S 4 6.390721 -0.390721
358 S 4 6.226219 -0.226219
359 S 4 6.255753 -0.255753
360 P 2 4.824043 0.175957
361 S 4 6.108994 -0.108994
362 P 2 4.926027 0.073973
363 S 4 6.043550 -0.043550
364 S 4 6.342646 -0.342646
365 S 4 6.604734 -0.604734
366 S 4 6.123566 -0.123566
367 S 4 6.346681 -0.346681
368 S 4 6.229947 -0.229947
369 P 2 4.910519 0.089481
370 S 4 6.242169 -0.242169
371 P 2 4.888830 0.111170
372 S 4 6.306913 -0.306913
373 S 4 6.459926 -0.459926
374 S 4 6.180621 -0.180621
375 S 4 6.292072 -0.292072
376 S 4 6.262119 -0.262119
377 S 4 6.302196 -0.302196
# Total charge 2552.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.430 -0.430
2 Na 1 9.000 9.999 -0.999
3 Na 1 9.000 9.216 -0.216
4 Na 1 9.000 9.278 -0.278
5 Na 1 9.000 9.284 -0.284
6 Na 1 9.000 9.099 -0.099
7 Na 1 9.000 9.299 -0.299
8 Na 1 9.000 8.992 0.008
9 Na 1 9.000 9.173 -0.173
10 Na 1 9.000 8.993 0.007
11 Na 1 9.000 9.545 -0.545
12 Na 1 9.000 10.177 -1.177
13 Na 1 9.000 8.919 0.081
14 Na 1 9.000 9.433 -0.433
15 Na 1 9.000 9.949 -0.949
16 Na 1 9.000 9.073 -0.073
17 Na 1 9.000 9.934 -0.934
18 Na 1 9.000 8.994 0.006
19 Na 1 9.000 9.404 -0.404
20 Na 1 9.000 9.361 -0.361
21 Na 1 9.000 9.559 -0.559
22 Na 1 9.000 9.057 -0.057
23 Na 1 9.000 8.982 0.018
24 Na 1 9.000 9.519 -0.519
25 Na 1 9.000 9.309 -0.309
26 Na 1 9.000 10.500 -1.500
27 Na 1 9.000 9.822 -0.822
28 Na 1 9.000 9.502 -0.502
29 Na 1 9.000 9.050 -0.050
30 Na 1 9.000 9.417 -0.417
31 Na 1 9.000 9.358 -0.358
32 Na 1 9.000 8.999 0.001
33 Na 1 9.000 9.143 -0.143
34 Na 1 9.000 9.142 -0.142
35 Na 1 9.000 9.144 -0.144
36 Na 1 9.000 9.680 -0.680
37 Na 1 9.000 9.344 -0.344
38 Na 1 9.000 9.166 -0.166
39 Na 1 9.000 8.989 0.011
40 Na 1 9.000 9.047 -0.047
41 Na 1 9.000 9.500 -0.500
42 Na 1 9.000 9.181 -0.181
43 Na 1 9.000 8.894 0.106
44 Na 1 9.000 9.417 -0.417
45 Na 1 9.000 9.387 -0.387
46 Na 1 9.000 9.050 -0.050
47 Na 1 9.000 9.016 -0.016
48 Na 1 9.000 9.325 -0.325
49 Na 1 9.000 9.889 -0.889
50 Na 1 9.000 9.144 -0.144
51 Na 1 9.000 9.397 -0.397
52 Na 1 9.000 9.313 -0.313
53 Na 1 9.000 10.393 -1.393
54 Na 1 9.000 9.278 -0.278
55 Na 1 9.000 8.925 0.075
56 Na 1 9.000 9.654 -0.654
57 Na 1 9.000 9.885 -0.885
58 Na 1 9.000 8.981 0.019
59 Na 1 9.000 9.515 -0.515
60 Na 1 9.000 8.977 0.023
61 Na 1 9.000 8.833 0.167
62 Na 1 9.000 9.550 -0.550
63 Na 1 9.000 9.190 -0.190
64 Na 1 9.000 9.245 -0.245
65 Na 1 9.000 9.750 -0.750
66 Na 1 9.000 9.223 -0.223
67 Na 1 9.000 9.200 -0.200
68 Na 1 9.000 9.980 -0.980
69 Na 1 9.000 9.434 -0.434
70 Na 1 9.000 9.293 -0.293
71 Na 1 9.000 8.780 0.220
72 Na 1 9.000 9.192 -0.192
73 Na 1 9.000 9.256 -0.256
74 Na 1 9.000 9.248 -0.248
75 Na 1 9.000 9.404 -0.404
76 Na 1 9.000 9.176 -0.176
77 Na 1 9.000 9.291 -0.291
78 Na 1 9.000 9.427 -0.427
79 Na 1 9.000 9.224 -0.224
80 Na 1 9.000 9.200 -0.200
81 Na 1 9.000 9.441 -0.441
82 Na 1 9.000 9.915 -0.915
83 Na 1 9.000 9.093 -0.093
84 Na 1 9.000 9.049 -0.049
85 Na 1 9.000 8.980 0.020
86 Na 1 9.000 9.153 -0.153
87 Na 1 9.000 9.141 -0.141
88 Na 1 9.000 9.381 -0.381
89 Na 1 9.000 9.607 -0.607
90 Na 1 9.000 9.429 -0.429
91 Na 1 9.000 9.181 -0.181
92 Na 1 9.000 9.424 -0.424
93 Na 1 9.000 9.533 -0.533
94 Na 1 9.000 9.302 -0.302
95 Na 1 9.000 9.253 -0.253
96 Na 1 9.000 9.073 -0.073
97 Na 1 9.000 9.416 -0.416
98 Na 1 9.000 9.064 -0.064
99 Na 1 9.000 9.407 -0.407
100 Na 1 9.000 9.031 -0.031
101 Na 1 9.000 9.202 -0.202
102 Na 1 9.000 8.952 0.048
103 Na 1 9.000 9.865 -0.865
104 Na 1 9.000 8.980 0.020
105 Na 1 9.000 9.454 -0.454
106 Na 1 9.000 9.519 -0.519
107 Na 1 9.000 9.316 -0.316
108 Na 1 9.000 9.002 -0.002
109 Na 1 9.000 9.200 -0.200
110 Na 1 9.000 9.548 -0.548
111 Na 1 9.000 9.575 -0.575
112 Na 1 9.000 9.121 -0.121
113 Na 1 9.000 8.996 0.004
114 Na 1 9.000 8.958 0.042
115 Na 1 9.000 9.325 -0.325
116 Na 1 9.000 9.489 -0.489
117 P 2 5.000 3.560 1.440
118 O 3 6.000 6.557 -0.557
119 O 3 6.000 6.525 -0.525
120 O 3 6.000 6.606 -0.606
121 O 3 6.000 6.430 -0.430
122 P 2 5.000 3.455 1.545
123 O 3 6.000 6.498 -0.498
124 O 3 6.000 6.486 -0.486
125 O 3 6.000 6.476 -0.476
126 P 2 5.000 3.506 1.494
127 O 3 6.000 6.524 -0.524
128 O 3 6.000 6.548 -0.548
129 O 3 6.000 6.596 -0.596
130 O 3 6.000 6.592 -0.592
131 P 2 5.000 3.516 1.484
132 O 3 6.000 6.621 -0.621
133 O 3 6.000 6.570 -0.570
134 O 3 6.000 6.590 -0.590
135 P 2 5.000 3.574 1.426
136 O 3 6.000 6.562 -0.562
137 O 3 6.000 6.634 -0.634
138 O 3 6.000 6.553 -0.553
139 O 3 6.000 6.356 -0.356
140 P 2 5.000 3.601 1.399
141 O 3 6.000 6.328 -0.328
142 O 3 6.000 6.371 -0.371
143 O 3 6.000 6.521 -0.521
144 P 2 5.000 3.541 1.459
145 O 3 6.000 6.470 -0.470
146 O 3 6.000 6.412 -0.412
147 O 3 6.000 6.556 -0.556
148 O 3 6.000 6.580 -0.580
149 P 2 5.000 3.586 1.414
150 O 3 6.000 6.636 -0.636
151 O 3 6.000 6.338 -0.338
152 O 3 6.000 6.511 -0.511
153 P 2 5.000 3.459 1.541
154 O 3 6.000 6.424 -0.424
155 O 3 6.000 6.599 -0.599
156 O 3 6.000 6.539 -0.539
157 O 3 6.000 6.451 -0.451
158 P 2 5.000 3.470 1.530
159 O 3 6.000 6.539 -0.539
160 O 3 6.000 6.469 -0.469
161 O 3 6.000 6.417 -0.417
162 P 2 5.000 3.491 1.509
163 O 3 6.000 6.446 -0.446
164 O 3 6.000 6.531 -0.531
165 O 3 6.000 6.622 -0.622
166 O 3 6.000 6.455 -0.455
167 P 2 5.000 3.482 1.518
168 O 3 6.000 6.569 -0.569
169 O 3 6.000 6.464 -0.464
170 O 3 6.000 6.502 -0.502
171 P 2 5.000 3.567 1.433
172 O 3 6.000 6.597 -0.597
173 O 3 6.000 6.402 -0.402
174 O 3 6.000 6.578 -0.578
175 O 3 6.000 6.555 -0.555
176 P 2 5.000 3.651 1.349
177 O 3 6.000 6.563 -0.563
178 O 3 6.000 6.436 -0.436
179 O 3 6.000 6.378 -0.378
180 P 2 5.000 3.509 1.491
181 O 3 6.000 6.645 -0.645
182 O 3 6.000 6.495 -0.495
183 O 3 6.000 6.636 -0.636
184 O 3 6.000 6.551 -0.551
185 P 2 5.000 3.517 1.483
186 O 3 6.000 6.567 -0.567
187 O 3 6.000 6.428 -0.428
188 O 3 6.000 6.419 -0.419
189 P 2 5.000 3.579 1.421
190 O 3 6.000 6.496 -0.496
191 O 3 6.000 6.605 -0.605
192 O 3 6.000 6.589 -0.589
193 O 3 6.000 6.492 -0.492
194 P 2 5.000 3.579 1.421
195 O 3 6.000 6.560 -0.560
196 O 3 6.000 6.455 -0.455
197 O 3 6.000 6.458 -0.458
198 P 2 5.000 3.595 1.405
199 O 3 6.000 6.568 -0.568
200 O 3 6.000 6.459 -0.459
201 O 3 6.000 6.592 -0.592
202 O 3 6.000 6.701 -0.701
203 P 2 5.000 3.561 1.439
204 O 3 6.000 6.786 -0.786
205 O 3 6.000 6.444 -0.444
206 O 3 6.000 6.502 -0.502
207 P 2 5.000 3.531 1.469
208 O 3 6.000 6.615 -0.615
209 O 3 6.000 6.478 -0.478
210 O 3 6.000 6.642 -0.642
211 O 3 6.000 6.526 -0.526
212 P 2 5.000 3.459 1.541
213 O 3 6.000 6.654 -0.654
214 O 3 6.000 6.457 -0.457
215 O 3 6.000 6.335 -0.335
216 P 2 5.000 3.603 1.397
217 O 3 6.000 6.530 -0.530
218 O 3 6.000 6.516 -0.516
219 O 3 6.000 6.552 -0.552
220 O 3 6.000 6.469 -0.469
221 P 2 5.000 3.486 1.514
222 O 3 6.000 6.552 -0.552
223 O 3 6.000 6.468 -0.468
224 O 3 6.000 6.501 -0.501
225 P 2 5.000 4.500 0.500
226 S 4 6.000 5.938 0.062
227 P 2 5.000 4.503 0.497
228 S 4 6.000 5.773 0.227
229 S 4 6.000 5.864 0.136
230 S 4 6.000 5.543 0.457
231 S 4 6.000 5.802 0.198
232 S 4 6.000 5.891 0.109
233 S 4 6.000 5.916 0.084
234 P 2 5.000 4.518 0.482
235 S 4 6.000 5.746 0.254
236 P 2 5.000 4.464 0.536
237 S 4 6.000 5.746 0.254
238 S 4 6.000 5.781 0.219
239 S 4 6.000 5.304 0.696
240 S 4 6.000 5.619 0.381
241 S 4 6.000 5.701 0.299
242 S 4 6.000 5.943 0.057
243 P 2 5.000 4.450 0.550
244 S 4 6.000 5.859 0.141
245 P 2 5.000 4.533 0.467
246 S 4 6.000 5.689 0.311
247 S 4 6.000 5.507 0.493
248 S 4 6.000 5.921 0.079
249 S 4 6.000 5.775 0.225
250 S 4 6.000 5.764 0.236
251 S 4 6.000 5.625 0.375
252 P 2 5.000 4.523 0.477
253 S 4 6.000 5.895 0.105
254 P 2 5.000 4.520 0.480
255 S 4 6.000 5.737 0.263
256 S 4 6.000 6.055 -0.055
257 S 4 6.000 5.655 0.345
258 S 4 6.000 5.769 0.231
259 S 4 6.000 5.925 0.075
260 S 4 6.000 5.853 0.147
261 P 2 5.000 4.496 0.504
262 S 4 6.000 5.600 0.400
263 P 2 5.000 4.463 0.537
264 S 4 6.000 5.667 0.333
265 S 4 6.000 5.763 0.237
266 S 4 6.000 5.883 0.117
267 S 4 6.000 5.988 0.012
268 S 4 6.000 5.916 0.084
269 S 4 6.000 5.943 0.057
270 P 2 5.000 4.478 0.522
271 S 4 6.000 5.963 0.037
272 P 2 5.000 4.513 0.487
273 S 4 6.000 5.712 0.288
274 S 4 6.000 5.889 0.111
275 S 4 6.000 5.939 0.061
276 S 4 6.000 5.745 0.255
277 S 4 6.000 5.862 0.138
278 S 4 6.000 5.809 0.191
279 P 2 5.000 4.483 0.517
280 S 4 6.000 5.721 0.279
281 P 2 5.000 4.464 0.536
282 S 4 6.000 5.701 0.299
283 S 4 6.000 5.689 0.311
284 S 4 6.000 5.691 0.309
285 S 4 6.000 5.681 0.319
286 S 4 6.000 5.768 0.232
287 S 4 6.000 5.833 0.167
288 P 2 5.000 4.361 0.639
289 S 4 6.000 5.870 0.130
290 P 2 5.000 4.558 0.442
291 S 4 6.000 5.713 0.287
292 S 4 6.000 5.616 0.384
293 S 4 6.000 5.948 0.052
294 S 4 6.000 5.897 0.103
295 S 4 6.000 5.825 0.175
296 S 4 6.000 5.722 0.278
297 P 2 5.000 4.351 0.649
298 S 4 6.000 5.708 0.292
299 P 2 5.000 4.489 0.511
300 S 4 6.000 5.641 0.359
301 S 4 6.000 5.471 0.529
302 S 4 6.000 5.560 0.440
303 S 4 6.000 5.806 0.194
304 S 4 6.000 6.016 -0.016
305 S 4 6.000 5.765 0.235
306 P 2 5.000 4.533 0.467
307 S 4 6.000 5.892 0.108
308 P 2 5.000 4.510 0.490
309 S 4 6.000 5.859 0.141
310 S 4 6.000 5.584 0.416
311 S 4 6.000 5.931 0.069
312 S 4 6.000 5.664 0.336
313 S 4 6.000 5.964 0.036
314 S 4 6.000 5.832 0.168
315 P 2 5.000 4.495 0.505
316 S 4 6.000 5.602 0.398
317 P 2 5.000 4.469 0.531
318 S 4 6.000 5.730 0.270
319 S 4 6.000 5.742 0.258
320 S 4 6.000 5.693 0.307
321 S 4 6.000 5.713 0.287
322 S 4 6.000 5.690 0.310
323 S 4 6.000 5.855 0.145
324 P 2 5.000 4.415 0.585
325 S 4 6.000 5.703 0.297
326 P 2 5.000 4.500 0.500
327 S 4 6.000 5.654 0.346
328 S 4 6.000 5.625 0.375
329 S 4 6.000 5.738 0.262
330 S 4 6.000 5.657 0.343
331 S 4 6.000 5.930 0.070
332 S 4 6.000 5.388 0.612
333 P 2 5.000 4.484 0.516
334 S 4 6.000 5.850 0.150
335 P 2 5.000 4.480 0.520
336 S 4 6.000 5.813 0.187
337 S 4 6.000 5.909 0.091
338 S 4 6.000 5.674 0.326
339 S 4 6.000 5.887 0.113
340 S 4 6.000 5.667 0.333
341 S 4 6.000 5.787 0.213
342 P 2 5.000 4.419 0.581
343 S 4 6.000 5.877 0.123
344 P 2 5.000 4.517 0.483
345 S 4 6.000 5.784 0.216
346 S 4 6.000 5.880 0.120
347 S 4 6.000 5.943 0.057
348 S 4 6.000 5.910 0.090
349 S 4 6.000 6.065 -0.065
350 S 4 6.000 5.654 0.346
351 P 2 5.000 4.527 0.473
352 S 4 6.000 5.760 0.240
353 P 2 5.000 4.470 0.530
354 S 4 6.000 5.912 0.088
355 S 4 6.000 5.527 0.473
356 S 4 6.000 5.891 0.109
357 S 4 6.000 5.654 0.346
358 S 4 6.000 5.766 0.234
359 S 4 6.000 5.740 0.260
360 P 2 5.000 4.513 0.487
361 S 4 6.000 5.756 0.244
362 P 2 5.000 4.448 0.552
363 S 4 6.000 5.941 0.059
364 S 4 6.000 5.357 0.643
365 S 4 6.000 5.605 0.395
366 S 4 6.000 5.390 0.610
367 S 4 6.000 5.759 0.241
368 S 4 6.000 5.611 0.389
369 P 2 5.000 4.459 0.541
370 S 4 6.000 5.773 0.227
371 P 2 5.000 4.444 0.556
372 S 4 6.000 5.838 0.162
373 S 4 6.000 5.775 0.225
374 S 4 6.000 5.926 0.074
375 S 4 6.000 5.524 0.476
376 S 4 6.000 5.325 0.675
377 S 4 6.000 5.479 0.521
Total Charge 0.000
!-----------------------------------------------------------------------------!
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8234832243 312.1765167757
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6376.7453981761 -6064.5688983175
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999830828
Total charge density (r-space): 0.0000169172
Total Rho_soft + Rho0_soft (g-space): -0.0000054636
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -8420.351765666629944
STRESS TENSOR [GPa]
X Y Z
X 2.10281444 -0.69792501 -0.47768559
Y -0.69792501 1.00289966 0.38504057
Z -0.47768559 0.38504057 0.78675685
1/3 Trace(stress tensor): 1.29749032E+00
Det(stress tensor) : 9.92107972E-01
EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
0.49258754 0.76413865 2.63574476
-0.05656250 0.53017111 0.84600193
-0.64948517 0.62401562 -0.43448075
0.75826757 0.57404102 -0.30904239
-------- Informations at step = 3 ------------
Optimization Method = BFGS
Total Energy = -8420.3517656666
Internal Pressure [bar] = 12974.9031574177
Real energy change = -0.9077043011
Predicted change in energy = -0.9211833999
Scaling factor = 0.0740834516
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 284.771
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0439624073
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.1861743834
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0258709816
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = 12874.9031574177
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 4
--------------------------
Step is scaled; Scaling factor = 0.24568
CELL| Volume [angstrom^3]: 8355.903
CELL| Vector a [angstrom]: 20.292 0.000 0.000 |a| = 20.292
CELL| Vector b [angstrom]: 0.000 20.292 0.000 |b| = 20.292
CELL| Vector c [angstrom]: 0.000 0.000 20.292 |c| = 20.292
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
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 17560310 cutoff [a.u.] 250.00
count for grid 2: 8073528 cutoff [a.u.] 83.33
count for grid 3: 7513750 cutoff [a.u.] 27.78
count for grid 4: 2838833 cutoff [a.u.] 9.26
count for grid 5: 768330 cutoff [a.u.] 3.09
total gridlevel count : 36754751
PW_GRID| Information for grid number 929
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 144 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 250.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -137 137 Points: 275
PW_GRID| Bounds 2 -137 137 Points: 275
PW_GRID| Bounds 3 -137 137 Points: 275
PW_GRID| Volume element (a.u.^3) 0.2711E-02 Volume (a.u.^3) 56388.4286
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 144422.7 144650 144375
PW_GRID| G-Rays 525.2 526 525
PW_GRID| Real Space Points 144422.7 151250 75625
PW_GRID| Information for grid number 930
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 144 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 83.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -80 79 Points: 160
PW_GRID| Bounds 2 -80 79 Points: 160
PW_GRID| Bounds 3 -80 79 Points: 160
PW_GRID| Volume element (a.u.^3) 0.1377E-01 Volume (a.u.^3) 56388.4286
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 28444.4 28800 28160
PW_GRID| G-Rays 177.8 180 176
PW_GRID| Real Space Points 28444.4 51200 25600
PW_GRID| Information for grid number 931
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 27.8
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -48 47 Points: 96
PW_GRID| Bounds 2 -48 47 Points: 96
PW_GRID| Bounds 3 -48 47 Points: 96
PW_GRID| Volume element (a.u.^3) 0.6373E-01 Volume (a.u.^3) 56388.4286
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 6144.0 6240 6048
PW_GRID| G-Rays 64.0 65 63
PW_GRID| Real Space Points 6144.0 6144 6144
PW_GRID| Information for grid number 932
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 9.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -27 26 Points: 54
PW_GRID| Bounds 2 -27 26 Points: 54
PW_GRID| Bounds 3 -27 26 Points: 54
PW_GRID| Volume element (a.u.^3) 0.3581 Volume (a.u.^3) 56388.4286
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 1093.5 1188 1026
PW_GRID| G-Rays 20.2 22 19
PW_GRID| Real Space Points 1093.5 1350 864
PW_GRID| Information for grid number 933
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 3.1
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -16 15 Points: 32
PW_GRID| Bounds 2 -16 15 Points: 32
PW_GRID| Bounds 3 -16 15 Points: 32
PW_GRID| Volume element (a.u.^3) 1.721 Volume (a.u.^3) 56388.4286
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 227.6 256 192
PW_GRID| G-Rays 7.1 8 6
PW_GRID| Real Space Points 227.6 288 128
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 929
RS_GRID| Bounds 1 -137 137 Points: 275
RS_GRID| Bounds 2 -137 137 Points: 275
RS_GRID| Bounds 3 -137 137 Points: 275
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 28
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 28
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 28
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 124.8 125 124
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 101.8 102 101
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 101.8 102 101
RS_GRID| Information for grid number 930
RS_GRID| Bounds 1 -80 79 Points: 160
RS_GRID| Bounds 2 -80 79 Points: 160
RS_GRID| Bounds 3 -80 79 Points: 160
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 27
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 27
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 27
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 94.0 94 94
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 80.7 81 80
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 80.7 81 80
RS_GRID| Information for grid number 931
RS_GRID| Bounds 1 -48 47 Points: 96
RS_GRID| Bounds 2 -48 47 Points: 96
RS_GRID| Bounds 3 -48 47 Points: 96
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 932
RS_GRID| Bounds 1 -27 26 Points: 54
RS_GRID| Bounds 2 -27 26 Points: 54
RS_GRID| Bounds 3 -27 26 Points: 54
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 933
RS_GRID| Bounds 1 -16 15 Points: 32
RS_GRID| Bounds 2 -16 15 Points: 32
RS_GRID| Bounds 3 -16 15 Points: 32
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 213898
Total number of matrix elements: 115411721
Average number of particle pairs: 1486
Maximum number of particle pairs: 1613
Average number of matrix element: 801471
Maximum number of matrix elements: 866910
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 71177
Percentage non-zero blocks: 99.89
Average number of blocks per CPU: 495
Maximum number of blocks per CPU: 534
Average number of matrix elements per CPU: 270279
Maximum number of matrix elements per CPU: 292167
Number of electrons: 2552
Number of occupied orbitals: 1276
Number of molecular orbitals: 1276
Number of orbital functions: 8816
Number of independent orbital functions: 8816
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
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.7566496073 312.2433503927
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6291.5674682820 -5979.3241340388
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999838505
Total charge density (r-space): 0.0000161495
Total Rho_soft + Rho0_soft (g-space): -0.0000062481
1 OT CG 0.80E-01 8.7 0.00076711 -8421.0522620315 -8.42E+03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6064833027 312.3935166973
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6291.8903031169 -5979.4968025912
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999838284
Total charge density (r-space): 0.0000161716
Total Rho_soft + Rho0_soft (g-space): -0.0000062245
2 OT LS 0.86E-01 6.1 -8421.3351531626
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.5955272789 312.4044727211
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6291.9651144475 -5979.5606578999
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999838266
Total charge density (r-space): 0.0000161734
Total Rho_soft + Rho0_soft (g-space): -0.0000062225
3 OT CG 0.86E-01 8.2 0.00085499 -8421.3365939170 -2.84E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.4802343830 312.5197656170
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6295.4384084567 -5982.9186589125
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999839271
Total charge density (r-space): 0.0000160729
Total Rho_soft + Rho0_soft (g-space): -0.0000063219
4 OT LS 0.41E-01 8.0 -8421.3035584833
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.5451725518 312.4548274482
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6292.7306876440 -5980.2758763192
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999838767
Total charge density (r-space): 0.0000161233
Total Rho_soft + Rho0_soft (g-space): -0.0000062721
5 OT CG 0.41E-01 8.0 0.00068241 -8421.5059276197 -1.69E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.5615405591 312.4384594409
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6293.2993463857 -5980.8609030002
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999839447
Total charge density (r-space): 0.0000160553
Total Rho_soft + Rho0_soft (g-space): -0.0000063403
6 OT LS 0.31E-01 6.4 -8421.5780273334
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.5582475018 312.4417524982
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6293.0477860953 -5980.6060496684
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999839286
Total charge density (r-space): 0.0000160714
Total Rho_soft + Rho0_soft (g-space): -0.0000063242
7 OT CG 0.31E-01 8.1 0.00043506 -8421.5867190419 -8.08E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.5759944122 312.4240055878
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6292.5592445752 -5980.1352550418
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999839456
Total charge density (r-space): 0.0000160544
Total Rho_soft + Rho0_soft (g-space): -0.0000063413
8 OT LS 0.30E-01 6.5 -8421.6182427241
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.5753448507 312.4246551493
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6292.5744841534 -5980.1498450591
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999839450
Total charge density (r-space): 0.0000160550
Total Rho_soft + Rho0_soft (g-space): -0.0000063407
9 OT CG 0.30E-01 8.1 0.00034649 -8421.6182941347 -3.16E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.5875548971 312.4124451029
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6291.7724505789 -5979.3600215322
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999839437
Total charge density (r-space): 0.0000160563
Total Rho_soft + Rho0_soft (g-space): -0.0000063396
10 OT LS 0.29E-01 6.6 -8421.6380297997
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.5873835315 312.4126164685
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6291.7835201454 -5979.3709197331
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999839438
Total charge density (r-space): 0.0000160562
Total Rho_soft + Rho0_soft (g-space): -0.0000063396
11 OT CG 0.29E-01 9.8 0.00026234 -8421.6380340564 -1.97E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.5921322485 312.4078677515
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6291.0824005330 -5978.6745488481
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999839334
Total charge density (r-space): 0.0000160666
Total Rho_soft + Rho0_soft (g-space): -0.0000063293
12 OT LS 0.30E-01 6.5 -8421.6497184895
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.5922790614 312.4077209386
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6291.0591249915 -5978.6514201198
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999839331
Total charge density (r-space): 0.0000160669
Total Rho_soft + Rho0_soft (g-space): -0.0000063289
13 OT CG 0.30E-01 8.2 0.00020560 -8421.6497314592 -1.17E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.5940324740 312.4059675260
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6290.5678949497 -5978.1619435026
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999839212
Total charge density (r-space): 0.0000160788
Total Rho_soft + Rho0_soft (g-space): -0.0000063171
14 OT LS 0.39E-01 6.5 -8421.6585026685
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.5944767871 312.4055232129
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6290.4309310085 -5978.0254238779
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999839178
Total charge density (r-space): 0.0000160822
Total Rho_soft + Rho0_soft (g-space): -0.0000063137
15 OT CG 0.39E-01 8.3 0.00017764 -8421.6589522254 -9.22E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.5956140046 312.4043859954
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6290.0763680252 -5977.6719981265
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999839033
Total charge density (r-space): 0.0000160967
Total Rho_soft + Rho0_soft (g-space): -0.0000062992
16 OT LS 0.36E-01 6.6 -8421.6652219649
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.5955353372 312.4044646628
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6290.1045594438 -5977.7001108764
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999839045
Total charge density (r-space): 0.0000160955
Total Rho_soft + Rho0_soft (g-space): -0.0000063004
17 OT CG 0.36E-01 8.3 0.00015565 -8421.6652716343 -6.32E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.5945030607 312.4054969393
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6290.0005775758 -5977.5950967446
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999838920
Total charge density (r-space): 0.0000161080
Total Rho_soft + Rho0_soft (g-space): -0.0000062879
18 OT LS 0.39E-01 6.6 -8421.6705272885
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.5944016118 312.4055983882
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6289.9920198530 -5977.5864375740
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999838908
Total charge density (r-space): 0.0000161092
Total Rho_soft + Rho0_soft (g-space): -0.0000062867
19 OT CG 0.39E-01 10.0 0.00015783 -8421.6705642937 -5.29E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.5895876524 312.4104123476
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6290.0103748485 -5977.5999786270
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999838740
Total charge density (r-space): 0.0000161260
Total Rho_soft + Rho0_soft (g-space): -0.0000062699
20 OT LS 0.29E-01 6.6 -8421.6742127431
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.5908140077 312.4091859923
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6290.0028157836 -5977.5936459131
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999838783
Total charge density (r-space): 0.0000161217
Total Rho_soft + Rho0_soft (g-space): -0.0000062741
21 OT CG 0.29E-01 8.3 0.00012605 -8421.6746567008 -4.09E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.5856381755 312.4143618245
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6290.0644913251 -5977.6501456314
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999838691
Total charge density (r-space): 0.0000161309
Total Rho_soft + Rho0_soft (g-space): -0.0000062650
22 OT LS 0.40E-01 6.6 -8421.6779483904
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.5837936830 312.4162063170
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6290.0881280514 -5977.6719378685
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999838658
Total charge density (r-space): 0.0000161342
Total Rho_soft + Rho0_soft (g-space): -0.0000062617
23 OT CG 0.40E-01 8.4 0.00011943 -8421.6781899039 -3.53E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.5755719422 312.4244280578
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6290.2318730197 -5977.8074611073
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999838547
Total charge density (r-space): 0.0000161453
Total Rho_soft + Rho0_soft (g-space): -0.0000062504
24 OT LS 0.35E-01 6.7 -8421.6809390623
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.5765489745 312.4234510255
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6290.2143454883 -5977.7909106068
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999838561
Total charge density (r-space): 0.0000161439
Total Rho_soft + Rho0_soft (g-space): -0.0000062518
25 OT CG 0.35E-01 8.4 0.00010125 -8421.6809885230 -2.80E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.5712064428 312.4287935572
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6290.4066497321 -5977.9778723261
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999838488
Total charge density (r-space): 0.0000161512
Total Rho_soft + Rho0_soft (g-space): -0.0000062445
26 OT LS 0.41E-01 8.3 -8421.6832892254
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.5703024230 312.4296975770
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6290.4394251951 -5978.0097437705
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999838476
Total charge density (r-space): 0.0000161524
Total Rho_soft + Rho0_soft (g-space): -0.0000062432
27 OT CG 0.41E-01 8.5 0.00009425 -8421.6833380221 -2.35E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.5656749623 312.4343250377
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6290.8031471168 -5978.3688382401
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999838389
Total charge density (r-space): 0.0000161611
Total Rho_soft + Rho0_soft (g-space): -0.0000062345
28 OT LS 0.35E-01 6.7 -8421.6850139486
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.5663819176 312.4336180824
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6290.7479202712 -5978.3143183486
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999838402
Total charge density (r-space): 0.0000161598
Total Rho_soft + Rho0_soft (g-space): -0.0000062358
29 OT CG 0.35E-01 8.5 0.00008917 -8421.6850678506 -1.73E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.5642515466 312.4357484534
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6291.1241500485 -5978.6884177623
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999838327
Total charge density (r-space): 0.0000161673
Total Rho_soft + Rho0_soft (g-space): -0.0000062283
30 OT LS 0.34E-01 6.7 -8421.6866094520
Leaving inner SCF loop after reaching 30 steps.
Electronic density on regular grids: -2239.5642515466 312.4357484534
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6291.1241500485 -5978.6884177623
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999838327
Total charge density (r-space): 0.0000161673
Total Rho_soft + Rho0_soft (g-space): -0.0000062283
Overlap energy of the core charge distribution: 0.00000081550576
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5302.20615620935678
Hartree energy: 6238.74510121483490
Exchange-correlation energy: -1088.21616462212387
GAPW| Exc from hard and soft atomic rho1: -400.03878464756303
GAPW| local Eh = 1 center integrals: 48.78809409838104
Total energy: -8421.68660945201373
outer SCF iter = 1 RMS gradient = 0.89E-04 energy = -8421.6866094520
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.5642607932 312.4357392068
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6291.1225444509 -5978.6868214114
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999838328
Total charge density (r-space): 0.0000161672
Total Rho_soft + Rho0_soft (g-space): -0.0000062283
1 OT CG 0.80E-01 18.7 0.00007883 -8421.6866094773 -1.54E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.5682162744 312.4317837256
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6291.0537745087 -5978.6220069490
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999838340
Total charge density (r-space): 0.0000161660
Total Rho_soft + Rho0_soft (g-space): -0.0000062296
2 OT LS 0.23E-01 7.9 -8421.6824581779
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.5655342757 312.4344657243
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6291.1008506157 -5978.6664010582
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999838332
Total charge density (r-space): 0.0000161668
Total Rho_soft + Rho0_soft (g-space): -0.0000062288
3 OT CG 0.23E-01 8.1 0.00005458 -8421.6874120233 -8.03E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.5672163532 312.4327836468
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6291.0751850427 -5978.6424175620
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999838340
Total charge density (r-space): 0.0000161660
Total Rho_soft + Rho0_soft (g-space): -0.0000062296
4 OT LS 0.56E-01 6.3 -8421.6880239314
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.5696383165 312.4303616835
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6291.0388030161 -5978.6084574975
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999838350
Total charge density (r-space): 0.0000161650
Total Rho_soft + Rho0_soft (g-space): -0.0000062306
5 OT CG 0.56E-01 8.1 0.00005456 -8421.6883518912 -9.40E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.5742493024 312.4257506976
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6290.9653080457 -5978.5395735098
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999838382
Total charge density (r-space): 0.0000161618
Total Rho_soft + Rho0_soft (g-space): -0.0000062339
6 OT LS 0.57E-01 6.3 -8421.6893113982
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.5743509600 312.4256490400
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6290.9637301979 -5978.5380973196
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999838383
Total charge density (r-space): 0.0000161617
Total Rho_soft + Rho0_soft (g-space): -0.0000062340
7 OT CG 0.57E-01 8.1 0.00005841 -8421.6893118352 -9.60E-04
Trace(PS): 2552.0000000001
Electronic density on regular grids: -2239.5764478763 312.4235521237
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6290.8597558159 -5978.4362198487
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999838435
Total charge density (r-space): 0.0000161565
Total Rho_soft + Rho0_soft (g-space): -0.0000062392
8 OT LS 0.44E-01 6.3 -8421.6900883174
Trace(PS): 2552.0000000001
Electronic density on regular grids: -2239.5759735453 312.4240264547
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6290.8829103658 -5978.4589000688
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999838423
Total charge density (r-space): 0.0000161577
Total Rho_soft + Rho0_soft (g-space): -0.0000062380
9 OT CG 0.44E-01 8.1 0.00005726 -8421.6901618580 -8.50E-04
Trace(PS): 2552.0000000006
Electronic density on regular grids: -2239.5737498997 312.4262501003
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6290.8146489152 -5978.3884149680
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999838469
Total charge density (r-space): 0.0000161531
Total Rho_soft + Rho0_soft (g-space): -0.0000062426
10 OT LS 0.50E-01 6.3 -8421.6910709796
Trace(PS): 2552.0000000008
Electronic density on regular grids: -2239.5734689395 312.4265310605
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6290.8061121461 -5978.3795972380
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999838476
Total charge density (r-space): 0.0000161524
Total Rho_soft + Rho0_soft (g-space): -0.0000062432
11 OT CG 0.50E-01 9.6 0.00005445 -8421.6910827256 -9.21E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.5689804391 312.4310195609
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6290.8490117754 -5978.4180083655
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999838490
Total charge density (r-space): 0.0000161510
Total Rho_soft + Rho0_soft (g-space): -0.0000062446
12 OT LS 0.46E-01 6.4 -8421.6918426481
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.5693417572 312.4306582428
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6290.8454920758 -5978.4148499841
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999838489
Total charge density (r-space): 0.0000161511
Total Rho_soft + Rho0_soft (g-space): -0.0000062445
13 OT CG 0.46E-01 8.3 0.00005316 -8421.6918485211 -7.66E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.5658307500 312.4341692500
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6291.0590004236 -5978.6248473257
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999838479
Total charge density (r-space): 0.0000161521
Total Rho_soft + Rho0_soft (g-space): -0.0000062435
14 OT LS 0.49E-01 6.4 -8421.6926290544
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.5655693782 312.4344306218
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6291.0748931950 -5978.6404787254
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999838478
Total charge density (r-space): 0.0000161522
Total Rho_soft + Rho0_soft (g-space): -0.0000062434
15 OT CG 0.49E-01 8.6 0.00004969 -8421.6926327508 -7.84E-04
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -2239.5655693782 312.4344306218
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6291.0748931950 -5978.6404787254
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999838478
Total charge density (r-space): 0.0000161522
Total Rho_soft + Rho0_soft (g-space): -0.0000062434
Overlap energy of the core charge distribution: 0.00000081550576
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5302.15866131744497
Hartree energy: 6238.77542025918774
Exchange-correlation energy: -1088.20637932087539
GAPW| Exc from hard and soft atomic rho1: -400.03538903426772
GAPW| local Eh = 1 center integrals: 48.78606573261414
Total energy: -8421.69263275079720
outer SCF iter = 2 RMS gradient = 0.50E-04 energy = -8421.6926327508
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.5632652499 312.4367347501
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6291.4195255762 -5978.9828069830
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999838431
Total charge density (r-space): 0.0000161569
Total Rho_soft + Rho0_soft (g-space): -0.0000062387
1 OT CG 0.80E-01 20.3 0.00005306 -8421.6932967487 -6.64E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.5623679006 312.4376320994
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6291.3714568399 -5978.9338409029
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999838376
Total charge density (r-space): 0.0000161624
Total Rho_soft + Rho0_soft (g-space): -0.0000062331
2 OT LS 0.23E-01 7.6 -8421.6913406261
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.5630697604 312.4369302396
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6291.4049431919 -5978.9680291107
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999838416
Total charge density (r-space): 0.0000161584
Total Rho_soft + Rho0_soft (g-space): -0.0000062371
3 OT CG 0.23E-01 8.4 0.00003497 -8421.6936541922 -3.57E-04
*** SCF run converged in 3 steps ***
Electronic density on regular grids: -2239.5630697604 312.4369302396
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6291.4049431919 -5978.9680291107
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999838416
Total charge density (r-space): 0.0000161584
Total Rho_soft + Rho0_soft (g-space): -0.0000062371
Overlap energy of the core charge distribution: 0.00000081550576
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5302.17668342388424
Hartree energy: 6238.75851261702064
Exchange-correlation energy: -1088.21048854179435
GAPW| Exc from hard and soft atomic rho1: -400.03728080872793
GAPW| local Eh = 1 center integrals: 48.78993082234892
Total energy: -8421.69365419216956
outer SCF iter = 3 RMS gradient = 0.35E-04 energy = -8421.6936541922
outer SCF loop converged in 3 iterations or 48 steps
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.382208 0.617792
2 Na 1 8.690621 0.309379
3 Na 1 8.394659 0.605341
4 Na 1 8.798473 0.201527
5 Na 1 8.573951 0.426049
6 Na 1 8.617926 0.382074
7 Na 1 8.626647 0.373353
8 Na 1 8.648457 0.351543
9 Na 1 8.693217 0.306783
10 Na 1 8.687595 0.312405
11 Na 1 8.352401 0.647599
12 Na 1 8.341303 0.658697
13 Na 1 8.733114 0.266886
14 Na 1 8.290005 0.709995
15 Na 1 8.312842 0.687158
16 Na 1 9.043504 -0.043504
17 Na 1 8.605992 0.394008
18 Na 1 8.618803 0.381197
19 Na 1 8.694327 0.305673
20 Na 1 8.379172 0.620828
21 Na 1 8.520753 0.479247
22 Na 1 8.379356 0.620644
23 Na 1 8.704240 0.295760
24 Na 1 8.641784 0.358216
25 Na 1 8.613829 0.386171
26 Na 1 8.482510 0.517490
27 Na 1 8.328270 0.671730
28 Na 1 8.756599 0.243401
29 Na 1 8.488536 0.511464
30 Na 1 8.485675 0.514325
31 Na 1 8.567326 0.432674
32 Na 1 8.485077 0.514923
33 Na 1 8.339479 0.660521
34 Na 1 8.821917 0.178083
35 Na 1 8.468722 0.531278
36 Na 1 8.562094 0.437906
37 Na 1 8.643620 0.356380
38 Na 1 8.684760 0.315240
39 Na 1 8.674709 0.325291
40 Na 1 8.691978 0.308022
41 Na 1 8.287583 0.712417
42 Na 1 8.737395 0.262605
43 Na 1 8.650416 0.349584
44 Na 1 8.652959 0.347041
45 Na 1 8.405062 0.594938
46 Na 1 8.614427 0.385573
47 Na 1 8.895368 0.104632
48 Na 1 8.560992 0.439008
49 Na 1 8.551281 0.448719
50 Na 1 8.602254 0.397746
51 Na 1 8.415698 0.584302
52 Na 1 8.529670 0.470330
53 Na 1 8.517214 0.482786
54 Na 1 8.604396 0.395604
55 Na 1 8.968442 0.031558
56 Na 1 8.619728 0.380272
57 Na 1 8.622270 0.377730
58 Na 1 8.901535 0.098465
59 Na 1 8.726628 0.273372
60 Na 1 8.528283 0.471717
61 Na 1 8.421188 0.578812
62 Na 1 8.400415 0.599585
63 Na 1 8.524467 0.475533
64 Na 1 8.564496 0.435504
65 Na 1 8.479098 0.520902
66 Na 1 8.496819 0.503181
67 Na 1 8.901956 0.098044
68 Na 1 8.768700 0.231300
69 Na 1 8.534271 0.465729
70 Na 1 8.790273 0.209727
71 Na 1 8.629042 0.370958
72 Na 1 8.575943 0.424057
73 Na 1 8.405984 0.594016
74 Na 1 8.489400 0.510600
75 Na 1 8.534151 0.465849
76 Na 1 8.397344 0.602656
77 Na 1 8.428345 0.571655
78 Na 1 8.373521 0.626479
79 Na 1 8.430924 0.569076
80 Na 1 8.746928 0.253072
81 Na 1 8.595064 0.404936
82 Na 1 8.626163 0.373837
83 Na 1 8.586491 0.413509
84 Na 1 8.448257 0.551743
85 Na 1 9.086764 -0.086764
86 Na 1 8.650133 0.349867
87 Na 1 8.696936 0.303064
88 Na 1 8.450337 0.549663
89 Na 1 8.393083 0.606917
90 Na 1 8.388228 0.611772
91 Na 1 8.717981 0.282019
92 Na 1 8.391405 0.608595
93 Na 1 8.495806 0.504194
94 Na 1 8.527272 0.472728
95 Na 1 8.801865 0.198135
96 Na 1 8.214508 0.785492
97 Na 1 8.762115 0.237885
98 Na 1 8.667475 0.332525
99 Na 1 8.522811 0.477189
100 Na 1 8.696661 0.303339
101 Na 1 8.548261 0.451739
102 Na 1 8.449576 0.550424
103 Na 1 8.360329 0.639671
104 Na 1 9.127239 -0.127239
105 Na 1 8.538939 0.461061
106 Na 1 8.265916 0.734084
107 Na 1 8.722360 0.277640
108 Na 1 8.472547 0.527453
109 Na 1 8.447496 0.552504
110 Na 1 8.368823 0.631177
111 Na 1 8.487534 0.512466
112 Na 1 8.736964 0.263036
113 Na 1 8.658203 0.341797
114 Na 1 8.696092 0.303908
115 Na 1 8.668519 0.331481
116 Na 1 8.459882 0.540118
117 P 2 4.479950 0.520050
118 O 3 6.348592 -0.348592
119 O 3 6.386928 -0.386928
120 O 3 6.221290 -0.221290
121 O 3 6.644176 -0.644176
122 P 2 4.481895 0.518105
123 O 3 6.607033 -0.607033
124 O 3 6.380713 -0.380713
125 O 3 6.631615 -0.631615
126 P 2 4.519976 0.480024
127 O 3 6.314693 -0.314693
128 O 3 6.497401 -0.497401
129 O 3 6.245148 -0.245148
130 O 3 6.279973 -0.279973
131 P 2 4.509953 0.490047
132 O 3 6.404070 -0.404070
133 O 3 6.229300 -0.229300
134 O 3 6.204756 -0.204756
135 P 2 4.564893 0.435107
136 O 3 6.398487 -0.398487
137 O 3 6.442111 -0.442111
138 O 3 6.310466 -0.310466
139 O 3 6.427736 -0.427736
140 P 2 4.432736 0.567264
141 O 3 6.430572 -0.430572
142 O 3 6.160730 -0.160730
143 O 3 6.182819 -0.182819
144 P 2 4.522296 0.477704
145 O 3 6.588215 -0.588215
146 O 3 6.458775 -0.458775
147 O 3 6.242667 -0.242667
148 O 3 6.468822 -0.468822
149 P 2 4.566766 0.433234
150 O 3 6.580336 -0.580336
151 O 3 6.383951 -0.383951
152 O 3 6.309329 -0.309329
153 P 2 4.491651 0.508349
154 O 3 6.582121 -0.582121
155 O 3 6.424992 -0.424992
156 O 3 6.138009 -0.138009
157 O 3 6.421770 -0.421770
158 P 2 4.591836 0.408164
159 O 3 6.465463 -0.465463
160 O 3 6.221088 -0.221088
161 O 3 6.493692 -0.493692
162 P 2 4.427463 0.572537
163 O 3 6.503677 -0.503677
164 O 3 6.587478 -0.587478
165 O 3 6.253370 -0.253370
166 O 3 6.464078 -0.464078
167 P 2 4.274772 0.725228
168 O 3 6.392132 -0.392132
169 O 3 6.280007 -0.280007
170 O 3 6.265697 -0.265697
171 P 2 4.427345 0.572655
172 O 3 6.512147 -0.512147
173 O 3 6.642488 -0.642488
174 O 3 6.334647 -0.334647
175 O 3 6.600808 -0.600808
176 P 2 4.485935 0.514065
177 O 3 6.563909 -0.563909
178 O 3 6.424880 -0.424880
179 O 3 6.393392 -0.393392
180 P 2 4.375574 0.624426
181 O 3 6.252039 -0.252039
182 O 3 6.584418 -0.584418
183 O 3 6.225726 -0.225726
184 O 3 6.518535 -0.518535
185 P 2 4.511493 0.488507
186 O 3 6.510634 -0.510634
187 O 3 6.209514 -0.209514
188 O 3 6.263398 -0.263398
189 P 2 4.553157 0.446843
190 O 3 6.336923 -0.336923
191 O 3 6.402066 -0.402066
192 O 3 6.211236 -0.211236
193 O 3 6.484235 -0.484235
194 P 2 4.398641 0.601359
195 O 3 6.365503 -0.365503
196 O 3 6.492132 -0.492132
197 O 3 6.551611 -0.551611
198 P 2 4.516182 0.483818
199 O 3 6.246405 -0.246405
200 O 3 6.497120 -0.497120
201 O 3 6.211639 -0.211639
202 O 3 6.346903 -0.346903
203 P 2 4.589142 0.410858
204 O 3 6.175588 -0.175588
205 O 3 6.440078 -0.440078
206 O 3 6.413234 -0.413234
207 P 2 4.500576 0.499424
208 O 3 6.262195 -0.262195
209 O 3 6.544746 -0.544746
210 O 3 6.169039 -0.169039
211 O 3 6.408825 -0.408825
212 P 2 4.548305 0.451695
213 O 3 6.449308 -0.449308
214 O 3 6.330725 -0.330725
215 O 3 6.421533 -0.421533
216 P 2 4.532941 0.467059
217 O 3 6.411148 -0.411148
218 O 3 6.398523 -0.398523
219 O 3 6.194649 -0.194649
220 O 3 6.217356 -0.217356
221 P 2 4.582019 0.417981
222 O 3 6.485940 -0.485940
223 O 3 6.287896 -0.287896
224 O 3 6.489912 -0.489912
225 P 2 4.868883 0.131117
226 S 4 6.085749 -0.085749
227 P 2 4.812358 0.187642
228 S 4 6.380895 -0.380895
229 S 4 6.280025 -0.280025
230 S 4 6.505296 -0.505296
231 S 4 6.505195 -0.505195
232 S 4 6.156496 -0.156496
233 S 4 6.173571 -0.173571
234 P 2 4.813150 0.186850
235 S 4 6.171921 -0.171921
236 P 2 4.876200 0.123800
237 S 4 6.178237 -0.178237
238 S 4 6.281716 -0.281716
239 S 4 5.958116 0.041884
240 S 4 6.273073 -0.273073
241 S 4 6.235796 -0.235796
242 S 4 6.267538 -0.267538
243 P 2 4.817195 0.182805
244 S 4 5.989909 0.010091
245 P 2 4.822831 0.177169
246 S 4 6.488429 -0.488429
247 S 4 6.547874 -0.547874
248 S 4 6.237050 -0.237050
249 S 4 6.468681 -0.468681
250 S 4 6.373594 -0.373594
251 S 4 6.170362 -0.170362
252 P 2 4.881686 0.118314
253 S 4 6.193233 -0.193233
254 P 2 4.786313 0.213687
255 S 4 6.322516 -0.322516
256 S 4 6.091554 -0.091554
257 S 4 6.524647 -0.524647
258 S 4 6.394365 -0.394365
259 S 4 6.167939 -0.167939
260 S 4 6.126669 -0.126669
261 P 2 4.880982 0.119018
262 S 4 6.332538 -0.332538
263 P 2 4.903960 0.096040
264 S 4 6.098060 -0.098060
265 S 4 6.282850 -0.282850
266 S 4 6.228150 -0.228150
267 S 4 6.275397 -0.275397
268 S 4 6.165800 -0.165800
269 S 4 5.996580 0.003420
270 P 2 4.840546 0.159454
271 S 4 6.120742 -0.120742
272 P 2 4.846626 0.153374
273 S 4 6.227560 -0.227560
274 S 4 6.233395 -0.233395
275 S 4 6.139408 -0.139408
276 S 4 6.448686 -0.448686
277 S 4 6.334979 -0.334979
278 S 4 6.439470 -0.439470
279 P 2 4.861500 0.138500
280 S 4 6.200542 -0.200542
281 P 2 4.826698 0.173302
282 S 4 6.376185 -0.376185
283 S 4 6.495944 -0.495944
284 S 4 6.286510 -0.286510
285 S 4 6.534650 -0.534650
286 S 4 6.322199 -0.322199
287 S 4 6.314564 -0.314564
288 P 2 4.897924 0.102076
289 S 4 6.154725 -0.154725
290 P 2 4.947675 0.052325
291 S 4 6.102747 -0.102747
292 S 4 6.469764 -0.469764
293 S 4 6.000838 -0.000838
294 S 4 6.103214 -0.103214
295 S 4 6.036557 -0.036557
296 S 4 6.214938 -0.214938
297 P 2 4.862408 0.137592
298 S 4 6.148205 -0.148205
299 P 2 4.827131 0.172869
300 S 4 6.430529 -0.430529
301 S 4 6.330740 -0.330740
302 S 4 6.470817 -0.470817
303 S 4 6.358627 -0.358627
304 S 4 6.224518 -0.224518
305 S 4 6.335808 -0.335808
306 P 2 4.854748 0.145252
307 S 4 6.133158 -0.133158
308 P 2 4.868701 0.131299
309 S 4 6.310835 -0.310835
310 S 4 6.493053 -0.493053
311 S 4 6.345621 -0.345621
312 S 4 6.435646 -0.435646
313 S 4 6.308528 -0.308528
314 S 4 6.073416 -0.073416
315 P 2 4.771012 0.228988
316 S 4 6.318511 -0.318511
317 P 2 4.764508 0.235492
318 S 4 6.351824 -0.351824
319 S 4 6.349658 -0.349658
320 S 4 6.359761 -0.359761
321 S 4 6.291008 -0.291008
322 S 4 6.294782 -0.294782
323 S 4 6.331358 -0.331358
324 P 2 4.857585 0.142415
325 S 4 6.185809 -0.185809
326 P 2 4.730033 0.269967
327 S 4 6.348188 -0.348188
328 S 4 6.473593 -0.473593
329 S 4 6.385637 -0.385637
330 S 4 6.484458 -0.484458
331 S 4 6.286966 -0.286966
332 S 4 6.239548 -0.239548
333 P 2 4.903492 0.096508
334 S 4 6.218346 -0.218346
335 P 2 4.912447 0.087553
336 S 4 6.298652 -0.298652
337 S 4 6.352211 -0.352211
338 S 4 6.374694 -0.374694
339 S 4 6.043347 -0.043347
340 S 4 6.359593 -0.359593
341 S 4 6.283950 -0.283950
342 P 2 4.908915 0.091085
343 S 4 6.106085 -0.106085
344 P 2 4.829450 0.170550
345 S 4 6.280627 -0.280627
346 S 4 6.294909 -0.294909
347 S 4 6.399595 -0.399595
348 S 4 6.258125 -0.258125
349 S 4 6.265873 -0.265873
350 S 4 6.382079 -0.382079
351 P 2 4.805803 0.194197
352 S 4 6.002881 -0.002881
353 P 2 4.882641 0.117359
354 S 4 6.243941 -0.243941
355 S 4 6.560685 -0.560685
356 S 4 6.294090 -0.294090
357 S 4 6.404473 -0.404473
358 S 4 6.264984 -0.264984
359 S 4 6.321163 -0.321163
360 P 2 4.825060 0.174940
361 S 4 6.106792 -0.106792
362 P 2 4.901895 0.098105
363 S 4 6.051863 -0.051863
364 S 4 6.345760 -0.345760
365 S 4 6.605063 -0.605063
366 S 4 6.215955 -0.215955
367 S 4 6.368628 -0.368628
368 S 4 6.248177 -0.248177
369 P 2 4.896004 0.103996
370 S 4 6.253337 -0.253337
371 P 2 4.876930 0.123070
372 S 4 6.303350 -0.303350
373 S 4 6.457846 -0.457846
374 S 4 6.182229 -0.182229
375 S 4 6.305497 -0.305497
376 S 4 6.378417 -0.378417
377 S 4 6.333320 -0.333320
# Total charge 2552.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.472 -0.472
2 Na 1 9.000 9.863 -0.863
3 Na 1 9.000 9.220 -0.220
4 Na 1 9.000 9.345 -0.345
5 Na 1 9.000 9.297 -0.297
6 Na 1 9.000 9.141 -0.141
7 Na 1 9.000 9.359 -0.359
8 Na 1 9.000 9.011 -0.011
9 Na 1 9.000 9.205 -0.205
10 Na 1 9.000 9.006 -0.006
11 Na 1 9.000 9.580 -0.580
12 Na 1 9.000 10.149 -1.149
13 Na 1 9.000 8.933 0.067
14 Na 1 9.000 9.414 -0.414
15 Na 1 9.000 9.938 -0.938
16 Na 1 9.000 9.076 -0.076
17 Na 1 9.000 9.958 -0.958
18 Na 1 9.000 9.013 -0.013
19 Na 1 9.000 9.393 -0.393
20 Na 1 9.000 9.424 -0.424
21 Na 1 9.000 9.547 -0.547
22 Na 1 9.000 9.103 -0.103
23 Na 1 9.000 9.001 -0.001
24 Na 1 9.000 9.565 -0.565
25 Na 1 9.000 9.370 -0.370
26 Na 1 9.000 10.532 -1.532
27 Na 1 9.000 9.825 -0.825
28 Na 1 9.000 9.552 -0.552
29 Na 1 9.000 9.097 -0.097
30 Na 1 9.000 9.458 -0.458
31 Na 1 9.000 9.398 -0.398
32 Na 1 9.000 9.003 -0.003
33 Na 1 9.000 9.173 -0.173
34 Na 1 9.000 9.139 -0.139
35 Na 1 9.000 9.144 -0.144
36 Na 1 9.000 9.712 -0.712
37 Na 1 9.000 9.417 -0.417
38 Na 1 9.000 9.162 -0.162
39 Na 1 9.000 9.027 -0.027
40 Na 1 9.000 9.084 -0.084
41 Na 1 9.000 9.502 -0.502
42 Na 1 9.000 9.205 -0.205
43 Na 1 9.000 8.940 0.060
44 Na 1 9.000 9.455 -0.455
45 Na 1 9.000 9.449 -0.449
46 Na 1 9.000 9.080 -0.080
47 Na 1 9.000 9.060 -0.060
48 Na 1 9.000 9.375 -0.375
49 Na 1 9.000 9.934 -0.934
50 Na 1 9.000 9.186 -0.186
51 Na 1 9.000 9.437 -0.437
52 Na 1 9.000 9.354 -0.354
53 Na 1 9.000 10.327 -1.327
54 Na 1 9.000 9.326 -0.326
55 Na 1 9.000 8.957 0.043
56 Na 1 9.000 9.648 -0.648
57 Na 1 9.000 9.885 -0.885
58 Na 1 9.000 8.984 0.016
59 Na 1 9.000 9.552 -0.552
60 Na 1 9.000 8.971 0.029
61 Na 1 9.000 8.916 0.084
62 Na 1 9.000 9.542 -0.542
63 Na 1 9.000 9.193 -0.193
64 Na 1 9.000 9.319 -0.319
65 Na 1 9.000 9.855 -0.855
66 Na 1 9.000 9.242 -0.242
67 Na 1 9.000 9.212 -0.212
68 Na 1 9.000 10.020 -1.020
69 Na 1 9.000 9.514 -0.514
70 Na 1 9.000 9.282 -0.282
71 Na 1 9.000 8.831 0.169
72 Na 1 9.000 9.194 -0.194
73 Na 1 9.000 9.289 -0.289
74 Na 1 9.000 9.310 -0.310
75 Na 1 9.000 9.430 -0.430
76 Na 1 9.000 9.187 -0.187
77 Na 1 9.000 9.265 -0.265
78 Na 1 9.000 9.455 -0.455
79 Na 1 9.000 9.220 -0.220
80 Na 1 9.000 9.244 -0.244
81 Na 1 9.000 9.429 -0.429
82 Na 1 9.000 9.876 -0.876
83 Na 1 9.000 9.138 -0.138
84 Na 1 9.000 9.110 -0.110
85 Na 1 9.000 8.996 0.004
86 Na 1 9.000 9.177 -0.177
87 Na 1 9.000 9.172 -0.172
88 Na 1 9.000 9.433 -0.433
89 Na 1 9.000 9.618 -0.618
90 Na 1 9.000 9.414 -0.414
91 Na 1 9.000 9.176 -0.176
92 Na 1 9.000 9.436 -0.436
93 Na 1 9.000 9.546 -0.546
94 Na 1 9.000 9.357 -0.357
95 Na 1 9.000 9.244 -0.244
96 Na 1 9.000 9.073 -0.073
97 Na 1 9.000 9.453 -0.453
98 Na 1 9.000 9.101 -0.101
99 Na 1 9.000 9.410 -0.410
100 Na 1 9.000 9.085 -0.085
101 Na 1 9.000 9.275 -0.275
102 Na 1 9.000 8.968 0.032
103 Na 1 9.000 9.869 -0.869
104 Na 1 9.000 9.014 -0.014
105 Na 1 9.000 9.499 -0.499
106 Na 1 9.000 9.534 -0.534
107 Na 1 9.000 9.342 -0.342
108 Na 1 9.000 9.042 -0.042
109 Na 1 9.000 9.201 -0.201
110 Na 1 9.000 9.588 -0.588
111 Na 1 9.000 9.617 -0.617
112 Na 1 9.000 9.161 -0.161
113 Na 1 9.000 9.008 -0.008
114 Na 1 9.000 8.965 0.035
115 Na 1 9.000 9.413 -0.413
116 Na 1 9.000 9.526 -0.526
117 P 2 5.000 3.484 1.516
118 O 3 6.000 6.574 -0.574
119 O 3 6.000 6.496 -0.496
120 O 3 6.000 6.655 -0.655
121 O 3 6.000 6.416 -0.416
122 P 2 5.000 3.390 1.610
123 O 3 6.000 6.478 -0.478
124 O 3 6.000 6.495 -0.495
125 O 3 6.000 6.469 -0.469
126 P 2 5.000 3.450 1.550
127 O 3 6.000 6.502 -0.502
128 O 3 6.000 6.502 -0.502
129 O 3 6.000 6.643 -0.643
130 O 3 6.000 6.605 -0.605
131 P 2 5.000 3.457 1.543
132 O 3 6.000 6.645 -0.645
133 O 3 6.000 6.546 -0.546
134 O 3 6.000 6.578 -0.578
135 P 2 5.000 3.531 1.469
136 O 3 6.000 6.539 -0.539
137 O 3 6.000 6.656 -0.656
138 O 3 6.000 6.582 -0.582
139 O 3 6.000 6.341 -0.341
140 P 2 5.000 3.556 1.444
141 O 3 6.000 6.365 -0.365
142 O 3 6.000 6.363 -0.363
143 O 3 6.000 6.511 -0.511
144 P 2 5.000 3.484 1.516
145 O 3 6.000 6.435 -0.435
146 O 3 6.000 6.403 -0.403
147 O 3 6.000 6.582 -0.582
148 O 3 6.000 6.586 -0.586
149 P 2 5.000 3.568 1.432
150 O 3 6.000 6.629 -0.629
151 O 3 6.000 6.305 -0.305
152 O 3 6.000 6.481 -0.481
153 P 2 5.000 3.380 1.620
154 O 3 6.000 6.393 -0.393
155 O 3 6.000 6.618 -0.618
156 O 3 6.000 6.583 -0.583
157 O 3 6.000 6.445 -0.445
158 P 2 5.000 3.444 1.556
159 O 3 6.000 6.513 -0.513
160 O 3 6.000 6.464 -0.464
161 O 3 6.000 6.391 -0.391
162 P 2 5.000 3.407 1.593
163 O 3 6.000 6.417 -0.417
164 O 3 6.000 6.506 -0.506
165 O 3 6.000 6.681 -0.681
166 O 3 6.000 6.459 -0.459
167 P 2 5.000 3.421 1.579
168 O 3 6.000 6.560 -0.560
169 O 3 6.000 6.453 -0.453
170 O 3 6.000 6.502 -0.502
171 P 2 5.000 3.480 1.520
172 O 3 6.000 6.620 -0.620
173 O 3 6.000 6.403 -0.403
174 O 3 6.000 6.612 -0.612
175 O 3 6.000 6.564 -0.564
176 P 2 5.000 3.611 1.389
177 O 3 6.000 6.533 -0.533
178 O 3 6.000 6.417 -0.417
179 O 3 6.000 6.354 -0.354
180 P 2 5.000 3.438 1.562
181 O 3 6.000 6.675 -0.675
182 O 3 6.000 6.473 -0.473
183 O 3 6.000 6.699 -0.699
184 O 3 6.000 6.567 -0.567
185 P 2 5.000 3.490 1.510
186 O 3 6.000 6.566 -0.566
187 O 3 6.000 6.416 -0.416
188 O 3 6.000 6.425 -0.425
189 P 2 5.000 3.534 1.466
190 O 3 6.000 6.482 -0.482
191 O 3 6.000 6.612 -0.612
192 O 3 6.000 6.633 -0.633
193 O 3 6.000 6.473 -0.473
194 P 2 5.000 3.487 1.513
195 O 3 6.000 6.538 -0.538
196 O 3 6.000 6.456 -0.456
197 O 3 6.000 6.443 -0.443
198 P 2 5.000 3.524 1.476
199 O 3 6.000 6.596 -0.596
200 O 3 6.000 6.439 -0.439
201 O 3 6.000 6.617 -0.617
202 O 3 6.000 6.699 -0.699
203 P 2 5.000 3.536 1.464
204 O 3 6.000 6.798 -0.798
205 O 3 6.000 6.445 -0.445
206 O 3 6.000 6.481 -0.481
207 P 2 5.000 3.487 1.513
208 O 3 6.000 6.619 -0.619
209 O 3 6.000 6.443 -0.443
210 O 3 6.000 6.687 -0.687
211 O 3 6.000 6.534 -0.534
212 P 2 5.000 3.415 1.585
213 O 3 6.000 6.654 -0.654
214 O 3 6.000 6.420 -0.420
215 O 3 6.000 6.301 -0.301
216 P 2 5.000 3.548 1.452
217 O 3 6.000 6.510 -0.510
218 O 3 6.000 6.524 -0.524
219 O 3 6.000 6.576 -0.576
220 O 3 6.000 6.486 -0.486
221 P 2 5.000 3.446 1.554
222 O 3 6.000 6.564 -0.564
223 O 3 6.000 6.491 -0.491
224 O 3 6.000 6.496 -0.496
225 P 2 5.000 4.488 0.512
226 S 4 6.000 5.941 0.059
227 P 2 5.000 4.495 0.505
228 S 4 6.000 5.736 0.264
229 S 4 6.000 5.840 0.160
230 S 4 6.000 5.591 0.409
231 S 4 6.000 5.814 0.186
232 S 4 6.000 5.877 0.123
233 S 4 6.000 5.905 0.095
234 P 2 5.000 4.509 0.491
235 S 4 6.000 5.745 0.255
236 P 2 5.000 4.455 0.545
237 S 4 6.000 5.700 0.300
238 S 4 6.000 5.796 0.204
239 S 4 6.000 5.300 0.700
240 S 4 6.000 5.609 0.391
241 S 4 6.000 5.670 0.330
242 S 4 6.000 5.929 0.071
243 P 2 5.000 4.425 0.575
244 S 4 6.000 5.863 0.137
245 P 2 5.000 4.523 0.477
246 S 4 6.000 5.653 0.347
247 S 4 6.000 5.491 0.509
248 S 4 6.000 5.918 0.082
249 S 4 6.000 5.761 0.239
250 S 4 6.000 5.750 0.250
251 S 4 6.000 5.583 0.417
252 P 2 5.000 4.501 0.499
253 S 4 6.000 5.874 0.126
254 P 2 5.000 4.510 0.490
255 S 4 6.000 5.702 0.298
256 S 4 6.000 6.054 -0.054
257 S 4 6.000 5.674 0.326
258 S 4 6.000 5.755 0.245
259 S 4 6.000 5.904 0.096
260 S 4 6.000 5.847 0.153
261 P 2 5.000 4.480 0.520
262 S 4 6.000 5.574 0.426
263 P 2 5.000 4.447 0.553
264 S 4 6.000 5.701 0.299
265 S 4 6.000 5.730 0.270
266 S 4 6.000 5.841 0.159
267 S 4 6.000 5.958 0.042
268 S 4 6.000 5.874 0.126
269 S 4 6.000 5.937 0.063
270 P 2 5.000 4.466 0.534
271 S 4 6.000 5.977 0.023
272 P 2 5.000 4.497 0.503
273 S 4 6.000 5.730 0.270
274 S 4 6.000 5.885 0.115
275 S 4 6.000 5.921 0.079
276 S 4 6.000 5.755 0.245
277 S 4 6.000 5.823 0.177
278 S 4 6.000 5.801 0.199
279 P 2 5.000 4.476 0.524
280 S 4 6.000 5.722 0.278
281 P 2 5.000 4.455 0.545
282 S 4 6.000 5.661 0.339
283 S 4 6.000 5.683 0.317
284 S 4 6.000 5.648 0.352
285 S 4 6.000 5.659 0.341
286 S 4 6.000 5.746 0.254
287 S 4 6.000 5.840 0.160
288 P 2 5.000 4.347 0.653
289 S 4 6.000 5.881 0.119
290 P 2 5.000 4.553 0.447
291 S 4 6.000 5.660 0.340
292 S 4 6.000 5.606 0.394
293 S 4 6.000 5.947 0.053
294 S 4 6.000 5.913 0.087
295 S 4 6.000 5.789 0.211
296 S 4 6.000 5.711 0.289
297 P 2 5.000 4.335 0.665
298 S 4 6.000 5.685 0.315
299 P 2 5.000 4.494 0.506
300 S 4 6.000 5.611 0.389
301 S 4 6.000 5.459 0.541
302 S 4 6.000 5.552 0.448
303 S 4 6.000 5.788 0.212
304 S 4 6.000 6.010 -0.010
305 S 4 6.000 5.738 0.262
306 P 2 5.000 4.528 0.472
307 S 4 6.000 5.890 0.110
308 P 2 5.000 4.501 0.499
309 S 4 6.000 5.836 0.164
310 S 4 6.000 5.590 0.410
311 S 4 6.000 5.930 0.070
312 S 4 6.000 5.638 0.362
313 S 4 6.000 5.944 0.056
314 S 4 6.000 5.843 0.157
315 P 2 5.000 4.488 0.512
316 S 4 6.000 5.614 0.386
317 P 2 5.000 4.457 0.543
318 S 4 6.000 5.715 0.285
319 S 4 6.000 5.707 0.293
320 S 4 6.000 5.620 0.380
321 S 4 6.000 5.709 0.291
322 S 4 6.000 5.660 0.340
323 S 4 6.000 5.852 0.148
324 P 2 5.000 4.412 0.588
325 S 4 6.000 5.693 0.307
326 P 2 5.000 4.484 0.516
327 S 4 6.000 5.652 0.348
328 S 4 6.000 5.616 0.384
329 S 4 6.000 5.695 0.305
330 S 4 6.000 5.613 0.387
331 S 4 6.000 5.905 0.095
332 S 4 6.000 5.442 0.558
333 P 2 5.000 4.469 0.531
334 S 4 6.000 5.857 0.143
335 P 2 5.000 4.460 0.540
336 S 4 6.000 5.791 0.209
337 S 4 6.000 5.888 0.112
338 S 4 6.000 5.636 0.364
339 S 4 6.000 5.880 0.120
340 S 4 6.000 5.637 0.363
341 S 4 6.000 5.778 0.222
342 P 2 5.000 4.426 0.574
343 S 4 6.000 5.903 0.097
344 P 2 5.000 4.518 0.482
345 S 4 6.000 5.812 0.188
346 S 4 6.000 5.867 0.133
347 S 4 6.000 5.918 0.082
348 S 4 6.000 5.892 0.108
349 S 4 6.000 6.040 -0.040
350 S 4 6.000 5.688 0.312
351 P 2 5.000 4.520 0.480
352 S 4 6.000 5.773 0.227
353 P 2 5.000 4.436 0.564
354 S 4 6.000 5.910 0.090
355 S 4 6.000 5.565 0.435
356 S 4 6.000 5.858 0.142
357 S 4 6.000 5.604 0.396
358 S 4 6.000 5.734 0.266
359 S 4 6.000 5.729 0.271
360 P 2 5.000 4.505 0.495
361 S 4 6.000 5.778 0.222
362 P 2 5.000 4.465 0.535
363 S 4 6.000 5.937 0.063
364 S 4 6.000 5.388 0.612
365 S 4 6.000 5.576 0.424
366 S 4 6.000 5.553 0.447
367 S 4 6.000 5.711 0.289
368 S 4 6.000 5.562 0.438
369 P 2 5.000 4.456 0.544
370 S 4 6.000 5.750 0.250
371 P 2 5.000 4.444 0.556
372 S 4 6.000 5.817 0.183
373 S 4 6.000 5.769 0.231
374 S 4 6.000 5.919 0.081
375 S 4 6.000 5.516 0.484
376 S 4 6.000 5.405 0.595
377 S 4 6.000 5.472 0.528
Total Charge -0.000
!-----------------------------------------------------------------------------!
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.5631368766 312.4368631234
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6291.3897157292 -5978.9528687662
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999838395
Total charge density (r-space): 0.0000161605
Total Rho_soft + Rho0_soft (g-space): -0.0000062351
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -8421.693899388646969
STRESS TENSOR [GPa]
X Y Z
X 0.91394916 -0.46953089 -0.32083879
Y -0.46953089 0.23574266 0.32984320
Z -0.32083879 0.32984320 0.12368316
1/3 Trace(stress tensor): 4.24458328E-01
Det(stress tensor) : -2.49423720E-02
EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
-0.16042440 0.11817793 1.31562146
-0.09558918 0.56936660 0.81650743
-0.70138387 0.54352937 -0.46112524
0.70634508 0.61676373 -0.34738902
-------- Informations at step = 4 ------------
Optimization Method = BFGS
Total Energy = -8421.6938993886
Internal Pressure [bar] = 4244.5832791073
Real energy change = -1.3421337220
Predicted change in energy = -1.2810720167
Scaling factor = 0.2456791182
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 406.691
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0831940028
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0886457673
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0190830964
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = 4144.5832791073
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 5
--------------------------
Step is scaled; Scaling factor = 0.34809
CELL| Volume [angstrom^3]: 8259.591
CELL| Vector a [angstrom]: 20.214 0.000 0.000 |a| = 20.214
CELL| Vector b [angstrom]: 0.000 20.214 0.000 |b| = 20.214
CELL| Vector c [angstrom]: 0.000 0.000 20.214 |c| = 20.214
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
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 17560393 cutoff [a.u.] 250.00
count for grid 2: 8073933 cutoff [a.u.] 83.33
count for grid 3: 7514519 cutoff [a.u.] 27.78
count for grid 4: 2839611 cutoff [a.u.] 9.26
count for grid 5: 768775 cutoff [a.u.] 3.09
total gridlevel count : 36757231
PW_GRID| Information for grid number 1130
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 144 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 250.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -137 137 Points: 275
PW_GRID| Bounds 2 -137 137 Points: 275
PW_GRID| Bounds 3 -137 137 Points: 275
PW_GRID| Volume element (a.u.^3) 0.2680E-02 Volume (a.u.^3) 55738.4819
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 144422.7 144650 144375
PW_GRID| G-Rays 525.2 526 525
PW_GRID| Real Space Points 144422.7 151250 75625
PW_GRID| Information for grid number 1131
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 144 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 83.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -80 79 Points: 160
PW_GRID| Bounds 2 -80 79 Points: 160
PW_GRID| Bounds 3 -80 79 Points: 160
PW_GRID| Volume element (a.u.^3) 0.1361E-01 Volume (a.u.^3) 55738.4819
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 28444.4 28800 28160
PW_GRID| G-Rays 177.8 180 176
PW_GRID| Real Space Points 28444.4 51200 25600
PW_GRID| Information for grid number 1132
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 27.8
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -48 47 Points: 96
PW_GRID| Bounds 2 -48 47 Points: 96
PW_GRID| Bounds 3 -48 47 Points: 96
PW_GRID| Volume element (a.u.^3) 0.6300E-01 Volume (a.u.^3) 55738.4819
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 6144.0 6240 6048
PW_GRID| G-Rays 64.0 65 63
PW_GRID| Real Space Points 6144.0 6144 6144
PW_GRID| Information for grid number 1133
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 9.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -27 26 Points: 54
PW_GRID| Bounds 2 -27 26 Points: 54
PW_GRID| Bounds 3 -27 26 Points: 54
PW_GRID| Volume element (a.u.^3) 0.3540 Volume (a.u.^3) 55738.4819
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 1093.5 1188 1026
PW_GRID| G-Rays 20.2 22 19
PW_GRID| Real Space Points 1093.5 1350 864
PW_GRID| Information for grid number 1134
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 3.1
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -16 15 Points: 32
PW_GRID| Bounds 2 -16 15 Points: 32
PW_GRID| Bounds 3 -16 15 Points: 32
PW_GRID| Volume element (a.u.^3) 1.701 Volume (a.u.^3) 55738.4819
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 227.6 256 192
PW_GRID| G-Rays 7.1 8 6
PW_GRID| Real Space Points 227.6 288 128
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1130
RS_GRID| Bounds 1 -137 137 Points: 275
RS_GRID| Bounds 2 -137 137 Points: 275
RS_GRID| Bounds 3 -137 137 Points: 275
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 28
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 28
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 28
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 124.8 125 124
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 101.8 102 101
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 101.8 102 101
RS_GRID| Information for grid number 1131
RS_GRID| Bounds 1 -80 79 Points: 160
RS_GRID| Bounds 2 -80 79 Points: 160
RS_GRID| Bounds 3 -80 79 Points: 160
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 27
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 27
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 27
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 94.0 94 94
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 80.7 81 80
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 80.7 81 80
RS_GRID| Information for grid number 1132
RS_GRID| Bounds 1 -48 47 Points: 96
RS_GRID| Bounds 2 -48 47 Points: 96
RS_GRID| Bounds 3 -48 47 Points: 96
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 1133
RS_GRID| Bounds 1 -27 26 Points: 54
RS_GRID| Bounds 2 -27 26 Points: 54
RS_GRID| Bounds 3 -27 26 Points: 54
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 1134
RS_GRID| Bounds 1 -16 15 Points: 32
RS_GRID| Bounds 2 -16 15 Points: 32
RS_GRID| Bounds 3 -16 15 Points: 32
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 216324
Total number of matrix elements: 116721792
Average number of particle pairs: 1503
Maximum number of particle pairs: 1626
Average number of matrix element: 810568
Maximum number of matrix elements: 874967
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 71188
Percentage non-zero blocks: 99.91
Average number of blocks per CPU: 495
Maximum number of blocks per CPU: 534
Average number of matrix elements per CPU: 270326
Maximum number of matrix elements per CPU: 292167
Number of electrons: 2552
Number of occupied orbitals: 1276
Number of molecular orbitals: 1276
Number of orbital functions: 8816
Number of independent orbital functions: 8816
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
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.7086103911 312.2913896089
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6342.6821641232 -6030.3907909165
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999835977
Total charge density (r-space): 0.0000164023
Total Rho_soft + Rho0_soft (g-space): -0.0000059704
1 OT CG 0.80E-01 10.3 0.00088394 -8422.5966690720 -8.42E+03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.1408821371 312.8591178629
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6305.6736191769 -5992.8145175306
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999837833
Total charge density (r-space): 0.0000162167
Total Rho_soft + Rho0_soft (g-space): -0.0000061505
2 OT LS 0.57E-01 6.5 -8422.8043985769
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.3074330714 312.6925669286
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6316.2994364112 -6003.6068857495
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999837331
Total charge density (r-space): 0.0000162669
Total Rho_soft + Rho0_soft (g-space): -0.0000061019
3 OT CG 0.57E-01 8.4 0.00051931 -8422.8452965294 -2.49E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.1263999564 312.8736000436
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6306.5230616080 -5993.6494777411
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999838234
Total charge density (r-space): 0.0000161766
Total Rho_soft + Rho0_soft (g-space): -0.0000061903
4 OT LS 0.48E-01 6.5 -8422.9160271928
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.1545665233 312.8454334767
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6307.9737135770 -5995.1282962899
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999838104
Total charge density (r-space): 0.0000161896
Total Rho_soft + Rho0_soft (g-space): -0.0000061776
5 OT CG 0.48E-01 8.8 0.00051079 -8422.9183663107 -7.31E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.0670520362 312.9329479638
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6305.4899752311 -5992.5570433610
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999839063
Total charge density (r-space): 0.0000160937
Total Rho_soft + Rho0_soft (g-space): -0.0000062727
6 OT LS 0.43E-01 6.8 -8422.9804892393
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.0767443422 312.9232556578
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6305.7311627817 -5992.8079232276
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999838963
Total charge density (r-space): 0.0000161037
Total Rho_soft + Rho0_soft (g-space): -0.0000062627
7 OT CG 0.43E-01 8.7 0.00040862 -8422.9814060892 -6.30E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.1035630549 312.8964369451
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6310.0550002609 -5997.1585793549
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999839608
Total charge density (r-space): 0.0000160392
Total Rho_soft + Rho0_soft (g-space): -0.0000063276
8 OT LS 0.33E-01 6.9 -8423.0090894366
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.0976454141 312.9023545859
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6308.9972844266 -5996.0949458949
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999839458
Total charge density (r-space): 0.0000160542
Total Rho_soft + Rho0_soft (g-space): -0.0000063125
9 OT CG 0.33E-01 10.5 0.00039063 -8423.0121212668 -3.07E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.1550756264 312.8449243736
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6314.3557902782 -6001.5108819084
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999839962
Total charge density (r-space): 0.0000160038
Total Rho_soft + Rho0_soft (g-space): -0.0000063635
10 OT LS 0.26E-01 6.9 -8423.0323234589
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.1428052868 312.8571947132
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6313.1683840462 -6000.3112053475
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999839855
Total charge density (r-space): 0.0000160145
Total Rho_soft + Rho0_soft (g-space): -0.0000063526
11 OT CG 0.26E-01 9.0 0.00022878 -8423.0340436075 -2.19E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.1662012827 312.8337987173
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6314.7171006526 -6001.8833179341
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999840012
Total charge density (r-space): 0.0000159988
Total Rho_soft + Rho0_soft (g-space): -0.0000063685
12 OT LS 0.44E-01 7.0 -8423.0446968216
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.1827139377 312.8172860623
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6315.8352982100 -6003.0180281356
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999840121
Total charge density (r-space): 0.0000159879
Total Rho_soft + Rho0_soft (g-space): -0.0000063796
13 OT CG 0.44E-01 8.8 0.00019519 -8423.0469468547 -1.29E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.2025917179 312.7974082821
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6316.8214569203 -6004.0240646103
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999840279
Total charge density (r-space): 0.0000159721
Total Rho_soft + Rho0_soft (g-space): -0.0000063956
14 OT LS 0.41E-01 7.0 -8423.0556037344
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.2011628341 312.7988371659
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6316.7476354418 -6003.9488142491
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999840268
Total charge density (r-space): 0.0000159732
Total Rho_soft + Rho0_soft (g-space): -0.0000063945
15 OT CG 0.41E-01 10.5 0.00019804 -8423.0556574768 -8.71E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.2079366641 312.7920633359
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6316.8996215956 -6004.1075742258
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999840339
Total charge density (r-space): 0.0000159661
Total Rho_soft + Rho0_soft (g-space): -0.0000064016
16 OT LS 0.34E-01 7.1 -8423.0627333603
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.2068364834 312.7931635166
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6316.8705634758 -6004.0774159265
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999840327
Total charge density (r-space): 0.0000159673
Total Rho_soft + Rho0_soft (g-space): -0.0000064004
17 OT CG 0.34E-01 8.9 0.00018757 -8423.0630595493 -7.40E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.2051812911 312.7948187089
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6316.7010744386 -6003.9062717005
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999840293
Total charge density (r-space): 0.0000159707
Total Rho_soft + Rho0_soft (g-space): -0.0000063969
18 OT LS 0.37E-01 7.2 -8423.0702450157
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.2050120768 312.7949879232
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6316.6869942698 -6003.8920223177
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999840289
Total charge density (r-space): 0.0000159711
Total Rho_soft + Rho0_soft (g-space): -0.0000063966
19 OT CG 0.37E-01 9.0 0.00017424 -8423.0702952184 -7.24E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.2014953301 312.7985046699
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6316.6335200397 -6003.8350313537
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999840162
Total charge density (r-space): 0.0000159838
Total Rho_soft + Rho0_soft (g-space): -0.0000063838
20 OT LS 0.45E-01 7.1 -8423.0777462581
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.2006456824 312.7993543176
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6316.6244887088 -6003.8251503782
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999840131
Total charge density (r-space): 0.0000159869
Total Rho_soft + Rho0_soft (g-space): -0.0000063807
21 OT CG 0.45E-01 10.6 0.00014428 -8423.0780357949 -7.74E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.1976376954 312.8023623046
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6316.8731072558 -6004.0707609579
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999839934
Total charge density (r-space): 0.0000160066
Total Rho_soft + Rho0_soft (g-space): -0.0000063610
22 OT LS 0.52E-01 7.2 -8423.0840212822
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.1971885733 312.8028114267
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6316.9117216784 -6004.1089262612
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999839904
Total charge density (r-space): 0.0000160096
Total Rho_soft + Rho0_soft (g-space): -0.0000063580
23 OT CG 0.52E-01 9.1 0.00016593 -8423.0841231391 -6.09E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.1897291858 312.8102708142
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6317.3022068034 -6004.4919520335
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999839557
Total charge density (r-space): 0.0000160443
Total Rho_soft + Rho0_soft (g-space): -0.0000063232
24 OT LS 0.29E-01 7.2 -8423.0857108076
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.1931293270 312.8068706730
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6317.1187375090 -6004.3118828646
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999839714
Total charge density (r-space): 0.0000160286
Total Rho_soft + Rho0_soft (g-space): -0.0000063389
25 OT CG 0.29E-01 9.2 0.00013804 -8423.0885855628 -4.46E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.1876601915 312.8123398085
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6317.0773824966 -6004.2650587301
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999839580
Total charge density (r-space): 0.0000160420
Total Rho_soft + Rho0_soft (g-space): -0.0000063255
26 OT LS 0.38E-01 7.3 -8423.0923942776
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.1859605997 312.8140394003
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6317.0671216745 -6004.2530983204
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999839538
Total charge density (r-space): 0.0000160462
Total Rho_soft + Rho0_soft (g-space): -0.0000063212
27 OT CG 0.38E-01 9.2 0.00011349 -8423.0926182146 -4.03E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.1781545029 312.8218454971
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6316.7075148216 -6003.8856853809
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999839436
Total charge density (r-space): 0.0000160564
Total Rho_soft + Rho0_soft (g-space): -0.0000063109
28 OT LS 0.51E-01 7.3 -8423.0960499293
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.1754342656 312.8245657344
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6316.5858605304 -6003.7613108561
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999839399
Total charge density (r-space): 0.0000160601
Total Rho_soft + Rho0_soft (g-space): -0.0000063073
29 OT CG 0.51E-01 10.8 0.00010795 -8423.0962951637 -3.68E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.1645519043 312.8354480957
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6315.9911054295 -6003.1556734033
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999839304
Total charge density (r-space): 0.0000160696
Total Rho_soft + Rho0_soft (g-space): -0.0000062976
30 OT LS 0.39E-01 7.3 -8423.0986497447
Leaving inner SCF loop after reaching 30 steps.
Electronic density on regular grids: -2239.1645519043 312.8354480957
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6315.9911054295 -6003.1556734033
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999839304
Total charge density (r-space): 0.0000160696
Total Rho_soft + Rho0_soft (g-space): -0.0000062976
Overlap energy of the core charge distribution: 0.00000059148693
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5303.84299468954487
Hartree energy: 6236.83738566221291
Exchange-correlation energy: -1089.07200217965010
GAPW| Exc from hard and soft atomic rho1: -400.45549181594509
GAPW| local Eh = 1 center integrals: 48.91947582804178
Total energy: -8423.09864974471566
outer SCF iter = 1 RMS gradient = 0.11E-03 energy = -8423.0986497447
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.1670345948 312.8329654052
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6316.1234831973 -6003.2905338595
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999839326
Total charge density (r-space): 0.0000160674
Total Rho_soft + Rho0_soft (g-space): -0.0000062998
1 OT CG 0.80E-01 20.4 0.00010794 -8423.0988676292 -2.57E-03
Trace(PS): 2552.0000000002
Electronic density on regular grids: -2239.1657374708 312.8342625292
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6316.2473022262 -6003.4130557585
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999839385
Total charge density (r-space): 0.0000160615
Total Rho_soft + Rho0_soft (g-space): -0.0000063057
2 OT LS 0.22E-01 6.9 -8423.0901153683
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.1669699216 312.8330300784
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6316.1533556278 -6003.3203416150
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999839343
Total charge density (r-space): 0.0000160657
Total Rho_soft + Rho0_soft (g-space): -0.0000063015
3 OT CG 0.22E-01 8.8 0.00007449 -8423.1002979646 -1.43E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.1673837862 312.8326162138
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6316.2033224302 -6003.3707222794
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999839370
Total charge density (r-space): 0.0000160630
Total Rho_soft + Rho0_soft (g-space): -0.0000063042
4 OT LS 0.59E-01 7.1 -8423.1014100048
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.1680464189 312.8319535811
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6316.2915187876 -6003.4595812649
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999839416
Total charge density (r-space): 0.0000160584
Total Rho_soft + Rho0_soft (g-space): -0.0000063088
5 OT CG 0.59E-01 10.0 0.00007232 -8423.1021529089 -1.85E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.1728800734 312.8271199266
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6316.5644802847 -6003.7373764048
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999839533
Total charge density (r-space): 0.0000160467
Total Rho_soft + Rho0_soft (g-space): -0.0000063205
6 OT LS 0.72E-01 6.9 -8423.1042003267
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.1738836105 312.8261163895
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6316.6223977235 -6003.7962973783
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999839557
Total charge density (r-space): 0.0000160443
Total Rho_soft + Rho0_soft (g-space): -0.0000063230
7 OT CG 0.72E-01 8.8 0.00008657 -8423.1042624685 -2.11E-03
Trace(PS): 2552.0000000037
Electronic density on regular grids: -2239.1811969352 312.8188030648
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6317.2489148668 -6004.4301278250
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999839769
Total charge density (r-space): 0.0000160231
Total Rho_soft + Rho0_soft (g-space): -0.0000063443
8 OT LS 0.35E-01 6.9 -8423.1040627959
Trace(PS): 2552.0000000006
Electronic density on regular grids: -2239.1774651955 312.8225348045
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6316.9209770485 -6004.0984582791
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999839649
Total charge density (r-space): 0.0000160351
Total Rho_soft + Rho0_soft (g-space): -0.0000063322
9 OT CG 0.35E-01 8.7 0.00007194 -8423.1057252011 -1.46E-03
Trace(PS): 2552.0000000027
Electronic density on regular grids: -2239.1770315898 312.8229684102
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6317.1093901025 -6004.2864377229
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999839694
Total charge density (r-space): 0.0000160306
Total Rho_soft + Rho0_soft (g-space): -0.0000063366
10 OT LS 0.54E-01 6.9 -8423.1070918740
Trace(PS): 2552.0000000054
Electronic density on regular grids: -2239.1767940008 312.8232059992
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6317.2133496043 -6004.3901596318
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999839734
Total charge density (r-space): 0.0000160266
Total Rho_soft + Rho0_soft (g-space): -0.0000063407
11 OT CG 0.54E-01 10.5 0.00006726 -8423.1072864055 -1.56E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.1699882332 312.8300117668
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6317.1411870761 -6004.3111913442
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999839652
Total charge density (r-space): 0.0000160348
Total Rho_soft + Rho0_soft (g-space): -0.0000063324
12 OT LS 0.49E-01 6.9 -8423.1085104474
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.1706305294 312.8293694706
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6317.1476690160 -6004.3183155800
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999839654
Total charge density (r-space): 0.0000160346
Total Rho_soft + Rho0_soft (g-space): -0.0000063326
13 OT CG 0.49E-01 9.0 0.00007296 -8423.1085236559 -1.24E-03
Trace(PS): 2551.9999999999
Electronic density on regular grids: -2239.1590338579 312.8409661421
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6316.6490362290 -6003.8080861279
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999839590
Total charge density (r-space): 0.0000160410
Total Rho_soft + Rho0_soft (g-space): -0.0000063260
14 OT LS 0.44E-01 6.9 -8423.1098266706
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.1601351609 312.8398648391
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6316.6959074662 -6003.8560586675
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999839596
Total charge density (r-space): 0.0000160404
Total Rho_soft + Rho0_soft (g-space): -0.0000063267
15 OT CG 0.44E-01 9.4 0.00005867 -8423.1098413364 -1.32E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.1537743663 312.8462256337
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6316.1882486821 -6003.3420390942
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999839542
Total charge density (r-space): 0.0000160458
Total Rho_soft + Rho0_soft (g-space): -0.0000063213
16 OT LS 0.60E-01 7.3 -8423.1109224807
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.1514056848 312.8485943152
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6316.0008192514 -6003.1522409840
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999839522
Total charge density (r-space): 0.0000160478
Total Rho_soft + Rho0_soft (g-space): -0.0000063192
17 OT CG 0.60E-01 9.3 0.00006992 -8423.1110071454 -1.17E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.1486477643 312.8513522357
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6315.4694741129 -6002.6181379397
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999839375
Total charge density (r-space): 0.0000160625
Total Rho_soft + Rho0_soft (g-space): -0.0000063045
18 OT LS 0.48E-01 7.4 -8423.1122277309
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.1492245273 312.8507754727
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6315.5788188658 -6002.7280594525
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999839406
Total charge density (r-space): 0.0000160594
Total Rho_soft + Rho0_soft (g-space): -0.0000063076
19 OT CG 0.48E-01 10.8 0.00007113 -8423.1123178334 -1.31E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.1573029570 312.8426970430
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6315.9266729815 -6003.0839920132
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999839253
Total charge density (r-space): 0.0000160747
Total Rho_soft + Rho0_soft (g-space): -0.0000062923
20 OT LS 0.52E-01 7.4 -8423.1137913137
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.1580486205 312.8419513795
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6315.9590998627 -6003.1171645593
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999839238
Total charge density (r-space): 0.0000160762
Total Rho_soft + Rho0_soft (g-space): -0.0000062909
21 OT CG 0.52E-01 9.4 0.00006798 -8423.1138021871 -1.48E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.1689290632 312.8310709368
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6316.8534236149 -6004.0223687693
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999839088
Total charge density (r-space): 0.0000160912
Total Rho_soft + Rho0_soft (g-space): -0.0000062759
22 OT LS 0.40E-01 7.4 -8423.1147426247
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.1663562208 312.8336437792
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6316.6421100902 -6003.8084823986
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999839123
Total charge density (r-space): 0.0000160877
Total Rho_soft + Rho0_soft (g-space): -0.0000062794
23 OT CG 0.40E-01 9.5 0.00005569 -8423.1148410766 -1.04E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.1676542578 312.8323457422
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6317.0705933465 -6004.2382636958
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999839086
Total charge density (r-space): 0.0000160914
Total Rho_soft + Rho0_soft (g-space): -0.0000062757
24 OT LS 0.47E-01 8.8 -8423.1156390604
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.1678844233 312.8321155767
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6317.1451051846 -6004.3130057000
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999839079
Total charge density (r-space): 0.0000160921
Total Rho_soft + Rho0_soft (g-space): -0.0000062751
25 OT CG 0.47E-01 10.0 0.00005217 -8423.1156565580 -8.15E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.1629640912 312.8370359088
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6317.2519297837 -6004.4149099646
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999839102
Total charge density (r-space): 0.0000160898
Total Rho_soft + Rho0_soft (g-space): -0.0000062773
26 OT LS 0.46E-01 7.6 -8423.1163568592
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.1630623578 312.8369376422
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6317.2497441317 -6004.4128225794
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999839102
Total charge density (r-space): 0.0000160898
Total Rho_soft + Rho0_soft (g-space): -0.0000062773
27 OT CG 0.46E-01 9.6 0.00004840 -8423.1163571427 -7.01E-04
*** SCF run converged in 27 steps ***
Electronic density on regular grids: -2239.1630623578 312.8369376422
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6317.2497441317 -6004.4128225794
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999839102
Total charge density (r-space): 0.0000160898
Total Rho_soft + Rho0_soft (g-space): -0.0000062773
Overlap energy of the core charge distribution: 0.00000059148693
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5303.74058878356664
Hartree energy: 6236.93702913558718
Exchange-correlation energy: -1089.08091814900354
GAPW| Exc from hard and soft atomic rho1: -400.45735213265186
GAPW| local Eh = 1 center integrals: 48.91530714876285
Total energy: -8423.11635714265867
outer SCF iter = 2 RMS gradient = 0.48E-04 energy = -8423.1163571427
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.1562419197 312.8437580803
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6317.0831727222 -6004.2394307260
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999839160
Total charge density (r-space): 0.0000160840
Total Rho_soft + Rho0_soft (g-space): -0.0000062830
1 OT CG 0.80E-01 22.8 0.00004231 -8423.1169913732 -6.34E-04
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -2239.1562419197 312.8437580803
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6317.0831727222 -6004.2394307260
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999839160
Total charge density (r-space): 0.0000160840
Total Rho_soft + Rho0_soft (g-space): -0.0000062830
Overlap energy of the core charge distribution: 0.00000059148693
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5303.79177641957267
Hartree energy: 6236.89866650958083
Exchange-correlation energy: -1089.08924782813665
GAPW| Exc from hard and soft atomic rho1: -400.46465335431225
GAPW| local Eh = 1 center integrals: 48.91747880900985
Total energy: -8423.11699137320466
outer SCF iter = 3 RMS gradient = 0.42E-04 energy = -8423.1169913732
outer SCF loop converged in 3 iterations or 58 steps
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.356669 0.643331
2 Na 1 8.635075 0.364925
3 Na 1 8.369920 0.630080
4 Na 1 8.810487 0.189513
5 Na 1 8.549849 0.450151
6 Na 1 8.564018 0.435982
7 Na 1 8.595001 0.404999
8 Na 1 8.599173 0.400827
9 Na 1 8.659008 0.340992
10 Na 1 8.686864 0.313136
11 Na 1 8.359676 0.640324
12 Na 1 8.345182 0.654818
13 Na 1 8.738442 0.261558
14 Na 1 8.275253 0.724747
15 Na 1 8.312520 0.687480
16 Na 1 9.029760 -0.029760
17 Na 1 8.569195 0.430805
18 Na 1 8.575578 0.424422
19 Na 1 8.699101 0.300899
20 Na 1 8.360075 0.639925
21 Na 1 8.499826 0.500174
22 Na 1 8.345008 0.654992
23 Na 1 8.655165 0.344835
24 Na 1 8.636924 0.363076
25 Na 1 8.627282 0.372718
26 Na 1 8.468907 0.531093
27 Na 1 8.317314 0.682686
28 Na 1 8.779402 0.220598
29 Na 1 8.431971 0.568029
30 Na 1 8.477547 0.522453
31 Na 1 8.544861 0.455139
32 Na 1 8.452428 0.547572
33 Na 1 8.316563 0.683437
34 Na 1 8.794191 0.205809
35 Na 1 8.456291 0.543709
36 Na 1 8.546059 0.453941
37 Na 1 8.590748 0.409252
38 Na 1 8.645028 0.354972
39 Na 1 8.577111 0.422889
40 Na 1 8.643004 0.356996
41 Na 1 8.271646 0.728354
42 Na 1 8.681382 0.318618
43 Na 1 8.558085 0.441915
44 Na 1 8.589432 0.410568
45 Na 1 8.390093 0.609907
46 Na 1 8.582432 0.417568
47 Na 1 8.834225 0.165775
48 Na 1 8.568601 0.431399
49 Na 1 8.490376 0.509624
50 Na 1 8.542684 0.457316
51 Na 1 8.404642 0.595358
52 Na 1 8.485568 0.514432
53 Na 1 8.456328 0.543672
54 Na 1 8.579714 0.420286
55 Na 1 8.943085 0.056915
56 Na 1 8.656597 0.343403
57 Na 1 8.591671 0.408329
58 Na 1 8.881172 0.118828
59 Na 1 8.692799 0.307201
60 Na 1 8.482855 0.517145
61 Na 1 8.393753 0.606247
62 Na 1 8.405924 0.594076
63 Na 1 8.543972 0.456028
64 Na 1 8.502215 0.497785
65 Na 1 8.462341 0.537659
66 Na 1 8.487225 0.512775
67 Na 1 8.898657 0.101343
68 Na 1 8.709763 0.290237
69 Na 1 8.454556 0.545444
70 Na 1 8.756115 0.243885
71 Na 1 8.586873 0.413127
72 Na 1 8.569374 0.430626
73 Na 1 8.391154 0.608846
74 Na 1 8.450376 0.549624
75 Na 1 8.489586 0.510414
76 Na 1 8.375599 0.624401
77 Na 1 8.409619 0.590381
78 Na 1 8.358687 0.641313
79 Na 1 8.409550 0.590450
80 Na 1 8.736812 0.263188
81 Na 1 8.562393 0.437607
82 Na 1 8.599532 0.400468
83 Na 1 8.547705 0.452295
84 Na 1 8.375425 0.624575
85 Na 1 9.044380 -0.044380
86 Na 1 8.635828 0.364172
87 Na 1 8.684547 0.315453
88 Na 1 8.386247 0.613753
89 Na 1 8.388205 0.611795
90 Na 1 8.371921 0.628079
91 Na 1 8.719818 0.280182
92 Na 1 8.368776 0.631224
93 Na 1 8.515971 0.484029
94 Na 1 8.531456 0.468544
95 Na 1 8.800669 0.199331
96 Na 1 8.216901 0.783099
97 Na 1 8.736423 0.263577
98 Na 1 8.601925 0.398075
99 Na 1 8.468902 0.531098
100 Na 1 8.632205 0.367795
101 Na 1 8.537083 0.462917
102 Na 1 8.432301 0.567699
103 Na 1 8.351773 0.648227
104 Na 1 8.996018 0.003982
105 Na 1 8.528419 0.471581
106 Na 1 8.246189 0.753811
107 Na 1 8.692332 0.307668
108 Na 1 8.435349 0.564651
109 Na 1 8.446994 0.553006
110 Na 1 8.364517 0.635483
111 Na 1 8.479949 0.520051
112 Na 1 8.692962 0.307038
113 Na 1 8.625889 0.374111
114 Na 1 8.710892 0.289108
115 Na 1 8.598546 0.401454
116 Na 1 8.431840 0.568160
117 P 2 4.418458 0.581542
118 O 3 6.416976 -0.416976
119 O 3 6.444469 -0.444469
120 O 3 6.246509 -0.246509
121 O 3 6.669172 -0.669172
122 P 2 4.461227 0.538773
123 O 3 6.632844 -0.632844
124 O 3 6.422241 -0.422241
125 O 3 6.732048 -0.732048
126 P 2 4.425094 0.574906
127 O 3 6.385514 -0.385514
128 O 3 6.567598 -0.567598
129 O 3 6.273849 -0.273849
130 O 3 6.274020 -0.274020
131 P 2 4.471936 0.528064
132 O 3 6.426099 -0.426099
133 O 3 6.196804 -0.196804
134 O 3 6.187872 -0.187872
135 P 2 4.522874 0.477126
136 O 3 6.464915 -0.464915
137 O 3 6.465676 -0.465676
138 O 3 6.340756 -0.340756
139 O 3 6.460645 -0.460645
140 P 2 4.446633 0.553367
141 O 3 6.449057 -0.449057
142 O 3 6.131128 -0.131128
143 O 3 6.158042 -0.158042
144 P 2 4.497139 0.502861
145 O 3 6.662123 -0.662123
146 O 3 6.513218 -0.513218
147 O 3 6.285898 -0.285898
148 O 3 6.491495 -0.491495
149 P 2 4.570921 0.429079
150 O 3 6.608826 -0.608826
151 O 3 6.349034 -0.349034
152 O 3 6.273255 -0.273255
153 P 2 4.386168 0.613832
154 O 3 6.724625 -0.724625
155 O 3 6.448342 -0.448342
156 O 3 6.166717 -0.166717
157 O 3 6.480654 -0.480654
158 P 2 4.588834 0.411166
159 O 3 6.496556 -0.496556
160 O 3 6.190600 -0.190600
161 O 3 6.560175 -0.560175
162 P 2 4.348543 0.651457
163 O 3 6.597889 -0.597889
164 O 3 6.644066 -0.644066
165 O 3 6.273507 -0.273507
166 O 3 6.540385 -0.540385
167 P 2 4.251236 0.748764
168 O 3 6.405247 -0.405247
169 O 3 6.239146 -0.239146
170 O 3 6.242745 -0.242745
171 P 2 4.364001 0.635999
172 O 3 6.563092 -0.563092
173 O 3 6.695791 -0.695791
174 O 3 6.373698 -0.373698
175 O 3 6.649262 -0.649262
176 P 2 4.499499 0.500501
177 O 3 6.568720 -0.568720
178 O 3 6.426439 -0.426439
179 O 3 6.420724 -0.420724
180 P 2 4.288720 0.711280
181 O 3 6.284403 -0.284403
182 O 3 6.681850 -0.681850
183 O 3 6.264832 -0.264832
184 O 3 6.615930 -0.615930
185 P 2 4.511910 0.488090
186 O 3 6.537204 -0.537204
187 O 3 6.188818 -0.188818
188 O 3 6.256671 -0.256671
189 P 2 4.509599 0.490401
190 O 3 6.408953 -0.408953
191 O 3 6.400442 -0.400442
192 O 3 6.229933 -0.229933
193 O 3 6.506866 -0.506866
194 P 2 4.317986 0.682014
195 O 3 6.388469 -0.388469
196 O 3 6.548290 -0.548290
197 O 3 6.657298 -0.657298
198 P 2 4.406723 0.593277
199 O 3 6.308346 -0.308346
200 O 3 6.542064 -0.542064
201 O 3 6.229296 -0.229296
202 O 3 6.363643 -0.363643
203 P 2 4.555629 0.444371
204 O 3 6.196041 -0.196041
205 O 3 6.458195 -0.458195
206 O 3 6.429836 -0.429836
207 P 2 4.405443 0.594557
208 O 3 6.302923 -0.302923
209 O 3 6.577119 -0.577119
210 O 3 6.173000 -0.173000
211 O 3 6.463807 -0.463807
212 P 2 4.527678 0.472322
213 O 3 6.465218 -0.465218
214 O 3 6.331913 -0.331913
215 O 3 6.429032 -0.429032
216 P 2 4.494809 0.505191
217 O 3 6.468275 -0.468275
218 O 3 6.406448 -0.406448
219 O 3 6.188936 -0.188936
220 O 3 6.223169 -0.223169
221 P 2 4.555493 0.444507
222 O 3 6.534226 -0.534226
223 O 3 6.292001 -0.292001
224 O 3 6.557480 -0.557480
225 P 2 4.866327 0.133673
226 S 4 6.086509 -0.086509
227 P 2 4.825113 0.174887
228 S 4 6.368219 -0.368219
229 S 4 6.269098 -0.269098
230 S 4 6.509346 -0.509346
231 S 4 6.489798 -0.489798
232 S 4 6.178563 -0.178563
233 S 4 6.178021 -0.178021
234 P 2 4.769667 0.230333
235 S 4 6.210639 -0.210639
236 P 2 4.866853 0.133147
237 S 4 6.193299 -0.193299
238 S 4 6.284828 -0.284828
239 S 4 5.970115 0.029885
240 S 4 6.279824 -0.279824
241 S 4 6.283905 -0.283905
242 S 4 6.300196 -0.300196
243 P 2 4.816104 0.183896
244 S 4 6.019749 -0.019749
245 P 2 4.827802 0.172198
246 S 4 6.507842 -0.507842
247 S 4 6.539284 -0.539284
248 S 4 6.217481 -0.217481
249 S 4 6.475881 -0.475881
250 S 4 6.412857 -0.412857
251 S 4 6.194540 -0.194540
252 P 2 4.881503 0.118497
253 S 4 6.204338 -0.204338
254 P 2 4.799081 0.200919
255 S 4 6.317491 -0.317491
256 S 4 6.116456 -0.116456
257 S 4 6.502151 -0.502151
258 S 4 6.399230 -0.399230
259 S 4 6.197641 -0.197641
260 S 4 6.156029 -0.156029
261 P 2 4.871079 0.128921
262 S 4 6.359300 -0.359300
263 P 2 4.895494 0.104506
264 S 4 6.110033 -0.110033
265 S 4 6.302756 -0.302756
266 S 4 6.223841 -0.223841
267 S 4 6.259551 -0.259551
268 S 4 6.176410 -0.176410
269 S 4 6.007801 -0.007801
270 P 2 4.818381 0.181619
271 S 4 6.127517 -0.127517
272 P 2 4.845362 0.154638
273 S 4 6.255133 -0.255133
274 S 4 6.267450 -0.267450
275 S 4 6.177115 -0.177115
276 S 4 6.454195 -0.454195
277 S 4 6.367230 -0.367230
278 S 4 6.488391 -0.488391
279 P 2 4.855514 0.144486
280 S 4 6.239681 -0.239681
281 P 2 4.823167 0.176833
282 S 4 6.388692 -0.388692
283 S 4 6.469584 -0.469584
284 S 4 6.252326 -0.252326
285 S 4 6.558553 -0.558553
286 S 4 6.332652 -0.332652
287 S 4 6.347378 -0.347378
288 P 2 4.906915 0.093085
289 S 4 6.174781 -0.174781
290 P 2 4.941960 0.058040
291 S 4 6.104070 -0.104070
292 S 4 6.466038 -0.466038
293 S 4 6.004854 -0.004854
294 S 4 6.128144 -0.128144
295 S 4 6.051577 -0.051577
296 S 4 6.262068 -0.262068
297 P 2 4.867846 0.132154
298 S 4 6.146107 -0.146107
299 P 2 4.821040 0.178960
300 S 4 6.419828 -0.419828
301 S 4 6.314392 -0.314392
302 S 4 6.516053 -0.516053
303 S 4 6.349324 -0.349324
304 S 4 6.250555 -0.250555
305 S 4 6.362239 -0.362239
306 P 2 4.828228 0.171772
307 S 4 6.152468 -0.152468
308 P 2 4.873026 0.126974
309 S 4 6.331486 -0.331486
310 S 4 6.487121 -0.487121
311 S 4 6.350613 -0.350613
312 S 4 6.448064 -0.448064
313 S 4 6.327574 -0.327574
314 S 4 6.102108 -0.102108
315 P 2 4.763472 0.236528
316 S 4 6.324114 -0.324114
317 P 2 4.755489 0.244511
318 S 4 6.348666 -0.348666
319 S 4 6.368474 -0.368474
320 S 4 6.385730 -0.385730
321 S 4 6.279544 -0.279544
322 S 4 6.325324 -0.325324
323 S 4 6.368898 -0.368898
324 P 2 4.827323 0.172677
325 S 4 6.205345 -0.205345
326 P 2 4.731641 0.268359
327 S 4 6.366831 -0.366831
328 S 4 6.512756 -0.512756
329 S 4 6.390980 -0.390980
330 S 4 6.488309 -0.488309
331 S 4 6.315797 -0.315797
332 S 4 6.309332 -0.309332
333 P 2 4.890664 0.109336
334 S 4 6.190529 -0.190529
335 P 2 4.912939 0.087061
336 S 4 6.290472 -0.290472
337 S 4 6.378885 -0.378885
338 S 4 6.369441 -0.369441
339 S 4 6.028631 -0.028631
340 S 4 6.421831 -0.421831
341 S 4 6.322715 -0.322715
342 P 2 4.904794 0.095206
343 S 4 6.112074 -0.112074
344 P 2 4.816364 0.183636
345 S 4 6.280982 -0.280982
346 S 4 6.303032 -0.303032
347 S 4 6.415996 -0.415996
348 S 4 6.251173 -0.251173
349 S 4 6.308874 -0.308874
350 S 4 6.415397 -0.415397
351 P 2 4.773965 0.226035
352 S 4 6.030485 -0.030485
353 P 2 4.904805 0.095195
354 S 4 6.250755 -0.250755
355 S 4 6.566435 -0.566435
356 S 4 6.299141 -0.299141
357 S 4 6.397107 -0.397107
358 S 4 6.312819 -0.312819
359 S 4 6.416312 -0.416312
360 P 2 4.816259 0.183741
361 S 4 6.105587 -0.105587
362 P 2 4.878530 0.121470
363 S 4 6.060286 -0.060286
364 S 4 6.345343 -0.345343
365 S 4 6.614511 -0.614511
366 S 4 6.276061 -0.276061
367 S 4 6.392972 -0.392972
368 S 4 6.271573 -0.271573
369 P 2 4.878906 0.121094
370 S 4 6.260900 -0.260900
371 P 2 4.859721 0.140279
372 S 4 6.308938 -0.308938
373 S 4 6.449077 -0.449077
374 S 4 6.198524 -0.198524
375 S 4 6.325645 -0.325645
376 S 4 6.446462 -0.446462
377 S 4 6.388975 -0.388975
# Total charge 2552.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.560 -0.560
2 Na 1 9.000 9.749 -0.749
3 Na 1 9.000 9.251 -0.251
4 Na 1 9.000 9.445 -0.445
5 Na 1 9.000 9.369 -0.369
6 Na 1 9.000 9.246 -0.246
7 Na 1 9.000 9.470 -0.470
8 Na 1 9.000 9.046 -0.046
9 Na 1 9.000 9.258 -0.258
10 Na 1 9.000 9.043 -0.043
11 Na 1 9.000 9.662 -0.662
12 Na 1 9.000 10.123 -1.123
13 Na 1 9.000 8.956 0.044
14 Na 1 9.000 9.401 -0.401
15 Na 1 9.000 9.953 -0.953
16 Na 1 9.000 9.076 -0.076
17 Na 1 9.000 10.013 -1.013
18 Na 1 9.000 9.053 -0.053
19 Na 1 9.000 9.397 -0.397
20 Na 1 9.000 9.559 -0.559
21 Na 1 9.000 9.548 -0.548
22 Na 1 9.000 9.201 -0.201
23 Na 1 9.000 9.059 -0.059
24 Na 1 9.000 9.615 -0.615
25 Na 1 9.000 9.461 -0.461
26 Na 1 9.000 10.588 -1.588
27 Na 1 9.000 9.853 -0.853
28 Na 1 9.000 9.642 -0.642
29 Na 1 9.000 9.225 -0.225
30 Na 1 9.000 9.540 -0.540
31 Na 1 9.000 9.485 -0.485
32 Na 1 9.000 9.042 -0.042
33 Na 1 9.000 9.250 -0.250
34 Na 1 9.000 9.162 -0.162
35 Na 1 9.000 9.167 -0.167
36 Na 1 9.000 9.792 -0.792
37 Na 1 9.000 9.541 -0.541
38 Na 1 9.000 9.170 -0.170
39 Na 1 9.000 9.119 -0.119
40 Na 1 9.000 9.183 -0.183
41 Na 1 9.000 9.539 -0.539
42 Na 1 9.000 9.282 -0.282
43 Na 1 9.000 9.077 -0.077
44 Na 1 9.000 9.534 -0.534
45 Na 1 9.000 9.561 -0.561
46 Na 1 9.000 9.152 -0.152
47 Na 1 9.000 9.164 -0.164
48 Na 1 9.000 9.447 -0.447
49 Na 1 9.000 10.028 -1.028
50 Na 1 9.000 9.303 -0.303
51 Na 1 9.000 9.514 -0.514
52 Na 1 9.000 9.468 -0.468
53 Na 1 9.000 10.230 -1.230
54 Na 1 9.000 9.415 -0.415
55 Na 1 9.000 9.027 -0.027
56 Na 1 9.000 9.646 -0.646
57 Na 1 9.000 9.906 -0.906
58 Na 1 9.000 8.989 0.011
59 Na 1 9.000 9.625 -0.625
60 Na 1 9.000 8.965 0.035
61 Na 1 9.000 9.131 -0.131
62 Na 1 9.000 9.512 -0.512
63 Na 1 9.000 9.200 -0.200
64 Na 1 9.000 9.469 -0.469
65 Na 1 9.000 10.015 -1.015
66 Na 1 9.000 9.275 -0.275
67 Na 1 9.000 9.241 -0.241
68 Na 1 9.000 10.103 -1.103
69 Na 1 9.000 9.619 -0.619
70 Na 1 9.000 9.286 -0.286
71 Na 1 9.000 8.965 0.035
72 Na 1 9.000 9.216 -0.216
73 Na 1 9.000 9.373 -0.373
74 Na 1 9.000 9.441 -0.441
75 Na 1 9.000 9.490 -0.490
76 Na 1 9.000 9.238 -0.238
77 Na 1 9.000 9.249 -0.249
78 Na 1 9.000 9.527 -0.527
79 Na 1 9.000 9.244 -0.244
80 Na 1 9.000 9.315 -0.315
81 Na 1 9.000 9.420 -0.420
82 Na 1 9.000 9.857 -0.857
83 Na 1 9.000 9.201 -0.201
84 Na 1 9.000 9.258 -0.258
85 Na 1 9.000 9.032 -0.032
86 Na 1 9.000 9.222 -0.222
87 Na 1 9.000 9.219 -0.219
88 Na 1 9.000 9.521 -0.521
89 Na 1 9.000 9.677 -0.677
90 Na 1 9.000 9.384 -0.384
91 Na 1 9.000 9.170 -0.170
92 Na 1 9.000 9.503 -0.503
93 Na 1 9.000 9.590 -0.590
94 Na 1 9.000 9.441 -0.441
95 Na 1 9.000 9.239 -0.239
96 Na 1 9.000 9.100 -0.100
97 Na 1 9.000 9.525 -0.525
98 Na 1 9.000 9.195 -0.195
99 Na 1 9.000 9.415 -0.415
100 Na 1 9.000 9.191 -0.191
101 Na 1 9.000 9.393 -0.393
102 Na 1 9.000 9.014 -0.014
103 Na 1 9.000 9.877 -0.877
104 Na 1 9.000 9.091 -0.091
105 Na 1 9.000 9.588 -0.588
106 Na 1 9.000 9.585 -0.585
107 Na 1 9.000 9.381 -0.381
108 Na 1 9.000 9.128 -0.128
109 Na 1 9.000 9.217 -0.217
110 Na 1 9.000 9.662 -0.662
111 Na 1 9.000 9.694 -0.694
112 Na 1 9.000 9.258 -0.258
113 Na 1 9.000 9.023 -0.023
114 Na 1 9.000 8.999 0.001
115 Na 1 9.000 9.586 -0.586
116 Na 1 9.000 9.588 -0.588
117 P 2 5.000 3.358 1.642
118 O 3 6.000 6.594 -0.594
119 O 3 6.000 6.434 -0.434
120 O 3 6.000 6.711 -0.711
121 O 3 6.000 6.375 -0.375
122 P 2 5.000 3.309 1.691
123 O 3 6.000 6.421 -0.421
124 O 3 6.000 6.490 -0.490
125 O 3 6.000 6.416 -0.416
126 P 2 5.000 3.352 1.648
127 O 3 6.000 6.457 -0.457
128 O 3 6.000 6.403 -0.403
129 O 3 6.000 6.705 -0.705
130 O 3 6.000 6.635 -0.635
131 P 2 5.000 3.392 1.608
132 O 3 6.000 6.617 -0.617
133 O 3 6.000 6.520 -0.520
134 O 3 6.000 6.544 -0.544
135 P 2 5.000 3.445 1.555
136 O 3 6.000 6.465 -0.465
137 O 3 6.000 6.692 -0.692
138 O 3 6.000 6.605 -0.605
139 O 3 6.000 6.318 -0.318
140 P 2 5.000 3.522 1.478
141 O 3 6.000 6.409 -0.409
142 O 3 6.000 6.353 -0.353
143 O 3 6.000 6.502 -0.502
144 P 2 5.000 3.398 1.602
145 O 3 6.000 6.316 -0.316
146 O 3 6.000 6.395 -0.395
147 O 3 6.000 6.635 -0.635
148 O 3 6.000 6.574 -0.574
149 P 2 5.000 3.548 1.452
150 O 3 6.000 6.596 -0.596
151 O 3 6.000 6.238 -0.238
152 O 3 6.000 6.422 -0.422
153 P 2 5.000 3.281 1.719
154 O 3 6.000 6.255 -0.255
155 O 3 6.000 6.648 -0.648
156 O 3 6.000 6.649 -0.649
157 O 3 6.000 6.382 -0.382
158 P 2 5.000 3.421 1.579
159 O 3 6.000 6.468 -0.468
160 O 3 6.000 6.452 -0.452
161 O 3 6.000 6.320 -0.320
162 P 2 5.000 3.293 1.707
163 O 3 6.000 6.331 -0.331
164 O 3 6.000 6.416 -0.416
165 O 3 6.000 6.742 -0.742
166 O 3 6.000 6.450 -0.450
167 P 2 5.000 3.366 1.634
168 O 3 6.000 6.503 -0.503
169 O 3 6.000 6.419 -0.419
170 O 3 6.000 6.477 -0.477
171 P 2 5.000 3.400 1.600
172 O 3 6.000 6.587 -0.587
173 O 3 6.000 6.369 -0.369
174 O 3 6.000 6.625 -0.625
175 O 3 6.000 6.514 -0.514
176 P 2 5.000 3.569 1.431
177 O 3 6.000 6.457 -0.457
178 O 3 6.000 6.378 -0.378
179 O 3 6.000 6.306 -0.306
180 P 2 5.000 3.365 1.635
181 O 3 6.000 6.727 -0.727
182 O 3 6.000 6.404 -0.404
183 O 3 6.000 6.772 -0.772
184 O 3 6.000 6.588 -0.588
185 P 2 5.000 3.466 1.534
186 O 3 6.000 6.505 -0.505
187 O 3 6.000 6.398 -0.398
188 O 3 6.000 6.414 -0.414
189 P 2 5.000 3.459 1.541
190 O 3 6.000 6.464 -0.464
191 O 3 6.000 6.617 -0.617
192 O 3 6.000 6.684 -0.684
193 O 3 6.000 6.425 -0.425
194 P 2 5.000 3.355 1.645
195 O 3 6.000 6.474 -0.474
196 O 3 6.000 6.449 -0.449
197 O 3 6.000 6.403 -0.403
198 P 2 5.000 3.390 1.610
199 O 3 6.000 6.665 -0.665
200 O 3 6.000 6.378 -0.378
201 O 3 6.000 6.653 -0.653
202 O 3 6.000 6.707 -0.707
203 P 2 5.000 3.489 1.511
204 O 3 6.000 6.810 -0.810
205 O 3 6.000 6.436 -0.436
206 O 3 6.000 6.438 -0.438
207 P 2 5.000 3.388 1.612
208 O 3 6.000 6.660 -0.660
209 O 3 6.000 6.371 -0.371
210 O 3 6.000 6.736 -0.736
211 O 3 6.000 6.530 -0.530
212 P 2 5.000 3.357 1.643
213 O 3 6.000 6.646 -0.646
214 O 3 6.000 6.366 -0.366
215 O 3 6.000 6.266 -0.266
216 P 2 5.000 3.448 1.552
217 O 3 6.000 6.465 -0.465
218 O 3 6.000 6.543 -0.543
219 O 3 6.000 6.589 -0.589
220 O 3 6.000 6.500 -0.500
221 P 2 5.000 3.395 1.605
222 O 3 6.000 6.557 -0.557
223 O 3 6.000 6.521 -0.521
224 O 3 6.000 6.462 -0.462
225 P 2 5.000 4.471 0.529
226 S 4 6.000 5.935 0.065
227 P 2 5.000 4.484 0.516
228 S 4 6.000 5.669 0.331
229 S 4 6.000 5.794 0.206
230 S 4 6.000 5.656 0.344
231 S 4 6.000 5.822 0.178
232 S 4 6.000 5.854 0.146
233 S 4 6.000 5.879 0.121
234 P 2 5.000 4.487 0.513
235 S 4 6.000 5.755 0.245
236 P 2 5.000 4.443 0.557
237 S 4 6.000 5.613 0.387
238 S 4 6.000 5.787 0.213
239 S 4 6.000 5.301 0.699
240 S 4 6.000 5.581 0.419
241 S 4 6.000 5.623 0.377
242 S 4 6.000 5.887 0.113
243 P 2 5.000 4.387 0.613
244 S 4 6.000 5.852 0.148
245 P 2 5.000 4.508 0.492
246 S 4 6.000 5.601 0.399
247 S 4 6.000 5.460 0.540
248 S 4 6.000 5.911 0.089
249 S 4 6.000 5.719 0.281
250 S 4 6.000 5.725 0.275
251 S 4 6.000 5.523 0.477
252 P 2 5.000 4.469 0.531
253 S 4 6.000 5.841 0.159
254 P 2 5.000 4.495 0.505
255 S 4 6.000 5.638 0.362
256 S 4 6.000 6.046 -0.046
257 S 4 6.000 5.701 0.299
258 S 4 6.000 5.728 0.272
259 S 4 6.000 5.864 0.136
260 S 4 6.000 5.827 0.173
261 P 2 5.000 4.459 0.541
262 S 4 6.000 5.529 0.471
263 P 2 5.000 4.423 0.577
264 S 4 6.000 5.735 0.265
265 S 4 6.000 5.678 0.322
266 S 4 6.000 5.772 0.228
267 S 4 6.000 5.907 0.093
268 S 4 6.000 5.803 0.197
269 S 4 6.000 5.913 0.087
270 P 2 5.000 4.450 0.550
271 S 4 6.000 5.983 0.017
272 P 2 5.000 4.467 0.533
273 S 4 6.000 5.755 0.245
274 S 4 6.000 5.861 0.139
275 S 4 6.000 5.877 0.123
276 S 4 6.000 5.765 0.235
277 S 4 6.000 5.746 0.254
278 S 4 6.000 5.772 0.228
279 P 2 5.000 4.467 0.533
280 S 4 6.000 5.706 0.294
281 P 2 5.000 4.442 0.558
282 S 4 6.000 5.604 0.396
283 S 4 6.000 5.666 0.334
284 S 4 6.000 5.583 0.417
285 S 4 6.000 5.612 0.388
286 S 4 6.000 5.702 0.298
287 S 4 6.000 5.845 0.155
288 P 2 5.000 4.318 0.682
289 S 4 6.000 5.887 0.113
290 P 2 5.000 4.544 0.456
291 S 4 6.000 5.585 0.415
292 S 4 6.000 5.589 0.411
293 S 4 6.000 5.946 0.054
294 S 4 6.000 5.924 0.076
295 S 4 6.000 5.719 0.281
296 S 4 6.000 5.690 0.310
297 P 2 5.000 4.315 0.685
298 S 4 6.000 5.649 0.351
299 P 2 5.000 4.499 0.501
300 S 4 6.000 5.571 0.429
301 S 4 6.000 5.436 0.564
302 S 4 6.000 5.539 0.461
303 S 4 6.000 5.761 0.239
304 S 4 6.000 6.001 -0.001
305 S 4 6.000 5.678 0.322
306 P 2 5.000 4.521 0.479
307 S 4 6.000 5.865 0.135
308 P 2 5.000 4.483 0.517
309 S 4 6.000 5.761 0.239
310 S 4 6.000 5.608 0.392
311 S 4 6.000 5.909 0.091
312 S 4 6.000 5.589 0.411
313 S 4 6.000 5.902 0.098
314 S 4 6.000 5.863 0.137
315 P 2 5.000 4.481 0.519
316 S 4 6.000 5.610 0.390
317 P 2 5.000 4.441 0.559
318 S 4 6.000 5.683 0.317
319 S 4 6.000 5.657 0.343
320 S 4 6.000 5.504 0.496
321 S 4 6.000 5.688 0.312
322 S 4 6.000 5.610 0.390
323 S 4 6.000 5.840 0.160
324 P 2 5.000 4.408 0.592
325 S 4 6.000 5.664 0.336
326 P 2 5.000 4.458 0.542
327 S 4 6.000 5.646 0.354
328 S 4 6.000 5.586 0.414
329 S 4 6.000 5.638 0.362
330 S 4 6.000 5.524 0.476
331 S 4 6.000 5.851 0.149
332 S 4 6.000 5.529 0.471
333 P 2 5.000 4.451 0.549
334 S 4 6.000 5.850 0.150
335 P 2 5.000 4.433 0.567
336 S 4 6.000 5.740 0.260
337 S 4 6.000 5.846 0.154
338 S 4 6.000 5.578 0.422
339 S 4 6.000 5.868 0.132
340 S 4 6.000 5.584 0.416
341 S 4 6.000 5.744 0.256
342 P 2 5.000 4.439 0.561
343 S 4 6.000 5.925 0.075
344 P 2 5.000 4.519 0.481
345 S 4 6.000 5.848 0.152
346 S 4 6.000 5.840 0.160
347 S 4 6.000 5.881 0.119
348 S 4 6.000 5.847 0.153
349 S 4 6.000 5.987 0.013
350 S 4 6.000 5.730 0.270
351 P 2 5.000 4.509 0.491
352 S 4 6.000 5.771 0.229
353 P 2 5.000 4.382 0.618
354 S 4 6.000 5.886 0.114
355 S 4 6.000 5.592 0.408
356 S 4 6.000 5.782 0.218
357 S 4 6.000 5.604 0.396
358 S 4 6.000 5.675 0.325
359 S 4 6.000 5.685 0.315
360 P 2 5.000 4.489 0.511
361 S 4 6.000 5.811 0.189
362 P 2 5.000 4.478 0.522
363 S 4 6.000 5.929 0.071
364 S 4 6.000 5.421 0.579
365 S 4 6.000 5.512 0.488
366 S 4 6.000 5.716 0.284
367 S 4 6.000 5.617 0.383
368 S 4 6.000 5.475 0.525
369 P 2 5.000 4.448 0.552
370 S 4 6.000 5.722 0.278
371 P 2 5.000 4.443 0.557
372 S 4 6.000 5.776 0.224
373 S 4 6.000 5.752 0.248
374 S 4 6.000 5.902 0.098
375 S 4 6.000 5.485 0.515
376 S 4 6.000 5.461 0.539
377 S 4 6.000 5.454 0.546
Total Charge -0.001
!-----------------------------------------------------------------------------!
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.1577227006 312.8422772994
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6317.0532744721 -6004.2110132555
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999839171
Total charge density (r-space): 0.0000160829
Total Rho_soft + Rho0_soft (g-space): -0.0000062841
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -8423.116014418192208
STRESS TENSOR [GPa]
X Y Z
X 0.37271030 -0.29146729 -0.13301503
Y -0.29146729 -0.15439556 0.27147732
Z -0.13301503 0.27147732 -0.11370638
1/3 Trace(stress tensor): 3.48694557E-02
Det(stress tensor) : 1.25160226E-02
EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
-0.42969449 -0.04986215 0.58416500
0.18577961 0.52756020 0.82895487
0.78260006 0.43069207 -0.44949025
-0.59415745 0.73224625 -0.33285484
-------- Informations at step = 5 ------------
Optimization Method = BFGS
Total Energy = -8423.1160144182
Internal Pressure [bar] = 348.6945570084
Real energy change = -1.4221150295
Predicted change in energy = -1.3859617762
Scaling factor = 0.3480935335
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 528.416
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.1245001322
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.1021525511
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0158132703
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = 248.6945570084
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 6
--------------------------
Step is scaled; Scaling factor = 0.47950
CELL| Volume [angstrom^3]: 8185.165
CELL| Vector a [angstrom]: 20.153 0.000 0.000 |a| = 20.153
CELL| Vector b [angstrom]: 0.000 20.153 0.000 |b| = 20.153
CELL| Vector c [angstrom]: 0.000 0.000 20.153 |c| = 20.153
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
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 17560993 cutoff [a.u.] 250.00
count for grid 2: 8075539 cutoff [a.u.] 83.33
count for grid 3: 7518117 cutoff [a.u.] 27.78
count for grid 4: 2842920 cutoff [a.u.] 9.26
count for grid 5: 770630 cutoff [a.u.] 3.09
total gridlevel count : 36768199
PW_GRID| Information for grid number 1371
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 144 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 250.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -137 137 Points: 275
PW_GRID| Bounds 2 -137 137 Points: 275
PW_GRID| Bounds 3 -137 137 Points: 275
PW_GRID| Volume element (a.u.^3) 0.2656E-02 Volume (a.u.^3) 55236.2291
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 144422.7 144650 144375
PW_GRID| G-Rays 525.2 526 525
PW_GRID| Real Space Points 144422.7 151250 75625
PW_GRID| Information for grid number 1372
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 144 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 83.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -80 79 Points: 160
PW_GRID| Bounds 2 -80 79 Points: 160
PW_GRID| Bounds 3 -80 79 Points: 160
PW_GRID| Volume element (a.u.^3) 0.1349E-01 Volume (a.u.^3) 55236.2291
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 28444.4 28800 28160
PW_GRID| G-Rays 177.8 180 176
PW_GRID| Real Space Points 28444.4 51200 25600
PW_GRID| Information for grid number 1373
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 27.8
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -48 47 Points: 96
PW_GRID| Bounds 2 -48 47 Points: 96
PW_GRID| Bounds 3 -48 47 Points: 96
PW_GRID| Volume element (a.u.^3) 0.6243E-01 Volume (a.u.^3) 55236.2291
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 6144.0 6240 6048
PW_GRID| G-Rays 64.0 65 63
PW_GRID| Real Space Points 6144.0 6144 6144
PW_GRID| Information for grid number 1374
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 9.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -27 26 Points: 54
PW_GRID| Bounds 2 -27 26 Points: 54
PW_GRID| Bounds 3 -27 26 Points: 54
PW_GRID| Volume element (a.u.^3) 0.3508 Volume (a.u.^3) 55236.2291
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 1093.5 1188 1026
PW_GRID| G-Rays 20.2 22 19
PW_GRID| Real Space Points 1093.5 1350 864
PW_GRID| Information for grid number 1375
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 3.1
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -16 15 Points: 32
PW_GRID| Bounds 2 -16 15 Points: 32
PW_GRID| Bounds 3 -16 15 Points: 32
PW_GRID| Volume element (a.u.^3) 1.686 Volume (a.u.^3) 55236.2291
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 227.6 256 192
PW_GRID| G-Rays 7.1 8 6
PW_GRID| Real Space Points 227.6 288 128
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1371
RS_GRID| Bounds 1 -137 137 Points: 275
RS_GRID| Bounds 2 -137 137 Points: 275
RS_GRID| Bounds 3 -137 137 Points: 275
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 28
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 28
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 28
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 124.8 125 124
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 101.8 102 101
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 101.8 102 101
RS_GRID| Information for grid number 1372
RS_GRID| Bounds 1 -80 79 Points: 160
RS_GRID| Bounds 2 -80 79 Points: 160
RS_GRID| Bounds 3 -80 79 Points: 160
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 27
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 27
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 27
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 94.0 94 94
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 80.7 81 80
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 80.7 81 80
RS_GRID| Information for grid number 1373
RS_GRID| Bounds 1 -48 47 Points: 96
RS_GRID| Bounds 2 -48 47 Points: 96
RS_GRID| Bounds 3 -48 47 Points: 96
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 1374
RS_GRID| Bounds 1 -27 26 Points: 54
RS_GRID| Bounds 2 -27 26 Points: 54
RS_GRID| Bounds 3 -27 26 Points: 54
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 1375
RS_GRID| Bounds 1 -16 15 Points: 32
RS_GRID| Bounds 2 -16 15 Points: 32
RS_GRID| Bounds 3 -16 15 Points: 32
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 218219
Total number of matrix elements: 117739308
Average number of particle pairs: 1516
Maximum number of particle pairs: 1643
Average number of matrix element: 817635
Maximum number of matrix elements: 885301
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 71190
Percentage non-zero blocks: 99.91
Average number of blocks per CPU: 495
Maximum number of blocks per CPU: 534
Average number of matrix elements per CPU: 270334
Maximum number of matrix elements per CPU: 292167
Number of electrons: 2552
Number of occupied orbitals: 1276
Number of molecular orbitals: 1276
Number of orbital functions: 8816
Number of independent orbital functions: 8816
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
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.5294178124 312.4705821876
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6447.3560535911 -6134.8854893519
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999820516
Total charge density (r-space): 0.0000179484
Total Rho_soft + Rho0_soft (g-space): -0.0000044414
1 OT CG 0.80E-01 10.9 0.00146961 -8422.9423574926 -8.42E+03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.5125247897 313.4874752103
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6405.3498962472 -6091.8624388999
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999821369
Total charge density (r-space): 0.0000178631
Total Rho_soft + Rho0_soft (g-space): -0.0000045165
2 OT LS 0.48E-01 7.6 -8423.2638465830
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.9254332217 313.0745667783
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6421.7791271309 -6108.7045782353
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999821173
Total charge density (r-space): 0.0000178827
Total Rho_soft + Rho0_soft (g-space): -0.0000045010
3 OT CG 0.48E-01 9.7 0.00078840 -8423.5153710066 -5.73E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.6836756899 313.3163243101
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6413.9615938469 -6100.6452873961
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999821407
Total charge density (r-space): 0.0000178593
Total Rho_soft + Rho0_soft (g-space): -0.0000045219
4 OT LS 0.41E-01 9.6 -8423.6524967232
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.7210273391 313.2789726609
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6415.0685037758 -6101.7895489763
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999821386
Total charge density (r-space): 0.0000178614
Total Rho_soft + Rho0_soft (g-space): -0.0000045201
5 OT CG 0.41E-01 10.2 0.00074598 -8423.6568911798 -1.42E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.5892095742 313.4107904258
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6413.0322063097 -6099.6214337269
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999821571
Total charge density (r-space): 0.0000178429
Total Rho_soft + Rho0_soft (g-space): -0.0000045372
6 OT LS 0.34E-01 7.7 -8423.7590773405
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.6118438809 313.3881561191
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6413.2871095216 -6099.8989712474
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999821550
Total charge density (r-space): 0.0000178450
Total Rho_soft + Rho0_soft (g-space): -0.0000045354
7 OT CG 0.34E-01 9.8 0.00064929 -8423.7632023055 -1.06E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.5967238539 313.4032761461
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6415.3329370471 -6101.9296787294
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999821716
Total charge density (r-space): 0.0000178284
Total Rho_soft + Rho0_soft (g-space): -0.0000045518
8 OT LS 0.35E-01 7.7 -8423.8452592685
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.5964223012 313.4035776988
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6415.3752143025 -6101.9716544320
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999821718
Total charge density (r-space): 0.0000178282
Total Rho_soft + Rho0_soft (g-space): -0.0000045520
9 OT CG 0.35E-01 9.8 0.00055335 -8423.8452845424 -8.21E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.6432451641 313.3567548359
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6418.8179336477 -6105.4611966171
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999821948
Total charge density (r-space): 0.0000178052
Total Rho_soft + Rho0_soft (g-space): -0.0000045754
10 OT LS 0.37E-01 9.4 -8423.9087233205
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.6464152919 313.3535847081
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6419.0793318931 -6105.7257649889
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999821961
Total charge density (r-space): 0.0000178039
Total Rho_soft + Rho0_soft (g-space): -0.0000045768
11 OT CG 0.37E-01 9.9 0.00041684 -8423.9089928403 -6.37E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.7080382250 313.2919617750
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6421.7325265887 -6108.4405825958
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999822179
Total charge density (r-space): 0.0000177821
Total Rho_soft + Rho0_soft (g-space): -0.0000045991
12 OT LS 0.36E-01 7.8 -8423.9445969717
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.7071205524 313.2928794476
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6421.6898243971 -6108.3969627320
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999822176
Total charge density (r-space): 0.0000177824
Total Rho_soft + Rho0_soft (g-space): -0.0000045988
13 OT CG 0.36E-01 9.9 0.00033786 -8423.9446038111 -3.56E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.7541696293 313.2458303707
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6423.4170629128 -6110.1712503120
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999822301
Total charge density (r-space): 0.0000177699
Total Rho_soft + Rho0_soft (g-space): -0.0000046117
14 OT LS 0.34E-01 7.9 -8423.9666566636
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.7516282455 313.2483717545
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6423.3168142917 -6110.0684603078
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999822295
Total charge density (r-space): 0.0000177705
Total Rho_soft + Rho0_soft (g-space): -0.0000046111
15 OT CG 0.34E-01 12.0 0.00029442 -8423.9667272497 -2.21E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.7773217888 313.2226782112
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6424.1920586005 -6110.9693981545
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999822349
Total charge density (r-space): 0.0000177651
Total Rho_soft + Rho0_soft (g-space): -0.0000046168
16 OT LS 0.38E-01 7.9 -8423.9851726556
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.7801117177 313.2198882823
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6424.2963181994 -6111.0764476817
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999822354
Total charge density (r-space): 0.0000177646
Total Rho_soft + Rho0_soft (g-space): -0.0000046173
17 OT CG 0.38E-01 10.0 0.00026795 -8423.9853551129 -1.86E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.7881623027 313.2118376973
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6424.4847509665 -6111.2729310334
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999822358
Total charge density (r-space): 0.0000177642
Total Rho_soft + Rho0_soft (g-space): -0.0000046178
18 OT LS 0.41E-01 7.9 -8424.0019388284
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.7888282714 313.2111717286
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6424.5070864684 -6111.2959325041
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999822357
Total charge density (r-space): 0.0000177643
Total Rho_soft + Rho0_soft (g-space): -0.0000046177
19 OT CG 0.41E-01 10.0 0.00024034 -8424.0020354539 -1.67E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.7815313072 313.2184686928
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6424.2979571481 -6111.0795062241
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999822312
Total charge density (r-space): 0.0000177688
Total Rho_soft + Rho0_soft (g-space): -0.0000046131
20 OT LS 0.41E-01 8.0 -8424.0153929476
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.7815629745 313.2184370255
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6424.2985506608 -6111.0801314041
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999822312
Total charge density (r-space): 0.0000177688
Total Rho_soft + Rho0_soft (g-space): -0.0000046132
21 OT CG 0.41E-01 10.6 0.00023251 -8424.0153931003 -1.34E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.7674649499 313.2325350501
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6424.2746928627 -6111.0421755923
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999822203
Total charge density (r-space): 0.0000177797
Total Rho_soft + Rho0_soft (g-space): -0.0000046021
22 OT LS 0.33E-01 10.2 -8424.0247559396
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.7702647956 313.2297352044
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6424.2657262008 -6111.0360087738
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999822226
Total charge density (r-space): 0.0000177774
Total Rho_soft + Rho0_soft (g-space): -0.0000046045
23 OT CG 0.33E-01 10.2 0.00019224 -8424.0253785252 -9.99E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.7600162780 313.2399837220
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6424.4393431575 -6111.1993772238
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999822117
Total charge density (r-space): 0.0000177883
Total Rho_soft + Rho0_soft (g-space): -0.0000045935
24 OT LS 0.38E-01 8.1 -8424.0331271964
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.7584206774 313.2415793226
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6424.4721359615 -6111.2305744290
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999822100
Total charge density (r-space): 0.0000177900
Total Rho_soft + Rho0_soft (g-space): -0.0000045917
25 OT CG 0.38E-01 10.2 0.00016158 -8424.0332724626 -7.89E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.7492525940 313.2507474060
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6424.4898534734 -6111.2391238678
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999821996
Total charge density (r-space): 0.0000178004
Total Rho_soft + Rho0_soft (g-space): -0.0000045812
26 OT LS 0.44E-01 8.1 -8424.0396369285
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.7477523505 313.2522476495
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6424.4981754029 -6111.2459455555
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999821978
Total charge density (r-space): 0.0000178022
Total Rho_soft + Rho0_soft (g-space): -0.0000045794
27 OT CG 0.44E-01 10.3 0.00015052 -8424.0397673190 -6.49E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.7382378128 313.2617621872
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6424.0796446479 -6110.8179002707
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999821900
Total charge density (r-space): 0.0000178100
Total Rho_soft + Rho0_soft (g-space): -0.0000045715
28 OT LS 0.39E-01 9.7 -8424.0446139199
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.7394140231 313.2605859769
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6424.1270997126 -6110.8665315447
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999821910
Total charge density (r-space): 0.0000178090
Total Rho_soft + Rho0_soft (g-space): -0.0000045725
29 OT CG 0.39E-01 10.3 0.00013616 -8424.0447095011 -4.94E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.7329490402 313.2670509598
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6423.5695300156 -6110.3024968688
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999821869
Total charge density (r-space): 0.0000178131
Total Rho_soft + Rho0_soft (g-space): -0.0000045684
30 OT LS 0.35E-01 8.3 -8424.0482590047
Leaving inner SCF loop after reaching 30 steps.
Electronic density on regular grids: -2238.7329490402 313.2670509598
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6423.5695300156 -6110.3024968688
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999821869
Total charge density (r-space): 0.0000178131
Total Rho_soft + Rho0_soft (g-space): -0.0000045684
Overlap energy of the core charge distribution: 0.00000068310418
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5306.70772227822090
Hartree energy: 6234.31941865584122
Exchange-correlation energy: -1089.97860261042388
GAPW| Exc from hard and soft atomic rho1: -400.94267561524623
GAPW| local Eh = 1 center integrals: 49.01689012420141
Total energy: -8424.04825900471224
outer SCF iter = 1 RMS gradient = 0.14E-03 energy = -8424.0482590047
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.7336596435 313.2663403565
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6423.6278203102 -6110.3614977663
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999821874
Total charge density (r-space): 0.0000178126
Total Rho_soft + Rho0_soft (g-space): -0.0000045689
1 OT CG 0.80E-01 23.4 0.00012654 -8424.0483121536 -3.60E-03
Trace(PS): 2552.0000000001
Electronic density on regular grids: -2238.7318139633 313.2681860367
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6423.4572528976 -6110.1890846727
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999821881
Total charge density (r-space): 0.0000178119
Total Rho_soft + Rho0_soft (g-space): -0.0000045696
2 OT LS 0.26E-01 8.3 -8424.0403032851
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.7334361798 313.2665638202
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6423.5625906574 -6110.2960446492
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999821879
Total charge density (r-space): 0.0000178121
Total Rho_soft + Rho0_soft (g-space): -0.0000045694
3 OT CG 0.26E-01 10.8 0.00009252 -8424.0506286722 -2.32E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.7341626087 313.2658373913
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6423.5019210423 -6110.2361014618
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999821892
Total charge density (r-space): 0.0000178108
Total Rho_soft + Rho0_soft (g-space): -0.0000045706
4 OT LS 0.59E-01 7.7 -8424.0525683639
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.7350308915 313.2649691085
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6423.4285220717 -6110.1635707726
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999821907
Total charge density (r-space): 0.0000178093
Total Rho_soft + Rho0_soft (g-space): -0.0000045721
5 OT CG 0.59E-01 9.8 0.00008731 -8424.0534843392 -2.86E-03
Trace(PS): 2552.0000000001
Electronic density on regular grids: -2238.7426661857 313.2573338143
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6423.4852645501 -6110.2279485379
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999821980
Total charge density (r-space): 0.0000178020
Total Rho_soft + Rho0_soft (g-space): -0.0000045795
6 OT LS 0.73E-01 7.9 -8424.0564908556
Trace(PS): 2552.0000000002
Electronic density on regular grids: -2238.7443906419 313.2556093581
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6423.5017728504 -6110.2461812926
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999821996
Total charge density (r-space): 0.0000178004
Total Rho_soft + Rho0_soft (g-space): -0.0000045812
7 OT CG 0.73E-01 9.9 0.00010824 -8424.0565948231 -3.11E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.7584584683 313.2415415317
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6423.9164123046 -6110.6748885608
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999822121
Total charge density (r-space): 0.0000177879
Total Rho_soft + Rho0_soft (g-space): -0.0000045937
8 OT LS 0.38E-01 7.8 -8424.0569482496
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.7516424439 313.2483575561
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6423.7015018053 -6110.4531620431
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999822061
Total charge density (r-space): 0.0000177939
Total Rho_soft + Rho0_soft (g-space): -0.0000045877
9 OT CG 0.38E-01 10.1 0.00008593 -8424.0590778844 -2.48E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.7508429341 313.2491570659
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6423.8001067448 -6110.5509674707
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999822082
Total charge density (r-space): 0.0000177918
Total Rho_soft + Rho0_soft (g-space): -0.0000045898
10 OT LS 0.57E-01 9.2 -8424.0611776168
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.7504595124 313.2495404876
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6423.8566800548 -6110.6071573580
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999822092
Total charge density (r-space): 0.0000177908
Total Rho_soft + Rho0_soft (g-space): -0.0000045907
11 OT CG 0.57E-01 10.6 0.00008418 -8424.0614551893 -2.38E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.7396711859 313.2603288141
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6423.5953972811 -6110.3350862576
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999822094
Total charge density (r-space): 0.0000177906
Total Rho_soft + Rho0_soft (g-space): -0.0000045909
12 OT LS 0.45E-01 8.2 -8424.0631027902
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.7420117084 313.2579882916
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6423.6497083117 -6110.3917378106
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999822094
Total charge density (r-space): 0.0000177906
Total Rho_soft + Rho0_soft (g-space): -0.0000045909
13 OT CG 0.45E-01 10.4 0.00008145 -8424.0632407317 -1.79E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.7313224244 313.2686775756
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6423.2184909210 -6109.9498311379
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999822075
Total charge density (r-space): 0.0000177925
Total Rho_soft + Rho0_soft (g-space): -0.0000045889
14 OT LS 0.50E-01 8.3 -8424.0650754227
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.7301694352 313.2698305648
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6423.1728121804 -6109.9029994083
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999822073
Total charge density (r-space): 0.0000177927
Total Rho_soft + Rho0_soft (g-space): -0.0000045886
15 OT CG 0.50E-01 11.9 0.00007518 -8424.0650930600 -1.85E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.7252150490 313.2747849510
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6422.9379434847 -6109.6631763322
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999822015
Total charge density (r-space): 0.0000177985
Total Rho_soft + Rho0_soft (g-space): -0.0000045828
16 OT LS 0.55E-01 8.2 -8424.0668176547
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.7247138058 313.2752861942
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6422.9149942633 -6109.6397258681
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999822009
Total charge density (r-space): 0.0000177991
Total Rho_soft + Rho0_soft (g-space): -0.0000045822
17 OT CG 0.55E-01 10.4 0.00008390 -8424.0668326546 -1.74E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.7269138249 313.2730861751
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6423.0297604102 -6109.7566920458
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999821893
Total charge density (r-space): 0.0000178107
Total Rho_soft + Rho0_soft (g-space): -0.0000045706
18 OT LS 0.50E-01 8.5 -8424.0687909442
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.7267080105 313.2732919895
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6423.0181005180 -6109.7448263381
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999821904
Total charge density (r-space): 0.0000178096
Total Rho_soft + Rho0_soft (g-space): -0.0000045716
19 OT CG 0.50E-01 10.7 0.00007342 -8424.0688093790 -1.98E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.7331705178 313.2668294822
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6423.3062236296 -6110.0394119637
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999821836
Total charge density (r-space): 0.0000178164
Total Rho_soft + Rho0_soft (g-space): -0.0000045649
20 OT LS 0.45E-01 9.9 -8424.0701639293
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.7325521246 313.2674478754
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6423.2779297769 -6110.0104997172
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999821843
Total charge density (r-space): 0.0000178157
Total Rho_soft + Rho0_soft (g-space): -0.0000045656
21 OT CG 0.45E-01 10.6 0.00006801 -8424.0701790765 -1.37E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.7374920546 313.2625079454
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6423.4442037361 -6110.1817136078
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999821829
Total charge density (r-space): 0.0000178171
Total Rho_soft + Rho0_soft (g-space): -0.0000045642
22 OT LS 0.48E-01 8.4 -8424.0714254406
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.7378142766 313.2621857234
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6423.4554936389 -6110.1933257327
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999821828
Total charge density (r-space): 0.0000178172
Total Rho_soft + Rho0_soft (g-space): -0.0000045641
23 OT CG 0.48E-01 10.6 0.00006191 -8424.0714299770 -1.25E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.7385481266 313.2614518734
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6423.4483198769 -6110.1868858184
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999821851
Total charge density (r-space): 0.0000178149
Total Rho_soft + Rho0_soft (g-space): -0.0000045665
24 OT LS 0.47E-01 8.5 -8424.0724347949
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.7385248106 313.2614751894
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6423.4483012016 -6110.1868438271
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999821851
Total charge density (r-space): 0.0000178149
Total Rho_soft + Rho0_soft (g-space): -0.0000045664
25 OT CG 0.47E-01 10.8 0.00005950 -8424.0724357060 -1.01E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.7357952823 313.2642047177
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6423.3977285901 -6110.1335416840
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999821884
Total charge density (r-space): 0.0000178116
Total Rho_soft + Rho0_soft (g-space): -0.0000045697
26 OT LS 0.49E-01 8.6 -8424.0734093470
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.7356633198 313.2643366802
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6423.3955948267 -6110.1312759579
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999821886
Total charge density (r-space): 0.0000178114
Total Rho_soft + Rho0_soft (g-space): -0.0000045699
27 OT CG 0.49E-01 12.5 0.00005350 -8424.0734116226 -9.76E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.7325351797 313.2674648203
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6423.4520610926 -6110.1846140818
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999821904
Total charge density (r-space): 0.0000178096
Total Rho_soft + Rho0_soft (g-space): -0.0000045717
28 OT LS 0.48E-01 8.6 -8424.0741880249
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.7325849387 313.2674150613
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6423.4510597468 -6110.1836624950
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999821904
Total charge density (r-space): 0.0000178096
Total Rho_soft + Rho0_soft (g-space): -0.0000045717
29 OT CG 0.48E-01 10.8 0.00005089 -8424.0741882221 -7.77E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.7311099185 313.2688900815
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6423.6058893739 -6110.3370171012
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999821912
Total charge density (r-space): 0.0000178088
Total Rho_soft + Rho0_soft (g-space): -0.0000045725
30 OT LS 0.46E-01 8.7 -8424.0748648044
Leaving inner SCF loop after reaching 30 steps.
Electronic density on regular grids: -2238.7311099185 313.2688900815
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6423.6058893739 -6110.3370171012
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999821912
Total charge density (r-space): 0.0000178088
Total Rho_soft + Rho0_soft (g-space): -0.0000045725
Overlap energy of the core charge distribution: 0.00000068310418
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5306.59008204978272
Hartree energy: 6234.44651020306264
Exchange-correlation energy: -1090.00918011234126
GAPW| Exc from hard and soft atomic rho1: -400.94622594701707
GAPW| local Eh = 1 center integrals: 49.01496083938139
Total energy: -8424.07486480443549
outer SCF iter = 2 RMS gradient = 0.51E-04 energy = -8424.0748648044
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.7311606156 313.2688393844
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6423.6002755653 -6110.3314539897
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999821912
Total charge density (r-space): 0.0000178088
Total Rho_soft + Rho0_soft (g-space): -0.0000045724
1 OT CG 0.80E-01 26.2 0.00004692 -8424.0748656974 -6.77E-04
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -2238.7311606156 313.2688393844
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6423.6002755653 -6110.3314539897
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999821912
Total charge density (r-space): 0.0000178088
Total Rho_soft + Rho0_soft (g-space): -0.0000045724
Overlap energy of the core charge distribution: 0.00000068310418
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5306.58948791125840
Hartree energy: 6234.44683384195378
Exchange-correlation energy: -1090.00888629094197
GAPW| Exc from hard and soft atomic rho1: -400.94617886859032
GAPW| local Eh = 1 center integrals: 49.01488954627318
Total energy: -8424.07486569735192
outer SCF iter = 3 RMS gradient = 0.47E-04 energy = -8424.0748656974
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.7333285700 313.2666714300
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6423.5976492074 -6110.3309955865
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999821909
Total charge density (r-space): 0.0000178091
Total Rho_soft + Rho0_soft (g-space): -0.0000045721
1 OT CG 0.80E-01 41.0 0.00014778 -8424.0736621487 1.20E-03
Trace(PS): 2552.0000000016
Electronic density on regular grids: -2238.7292908144 313.2707091856
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6423.5802867049 -6110.3095953288
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999821904
Total charge density (r-space): 0.0000178096
Total Rho_soft + Rho0_soft (g-space): -0.0000045717
2 OT LS 0.15E-01 8.1 -8424.0406919782
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.7331224073 313.2668775927
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6423.5832498968 -6110.3163901133
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999821908
Total charge density (r-space): 0.0000178092
Total Rho_soft + Rho0_soft (g-space): -0.0000045721
3 OT CG 0.15E-01 10.4 0.00002959 -8424.0754976112 -1.84E-03
*** SCF run converged in 3 steps ***
Electronic density on regular grids: -2238.7331224073 313.2668775927
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6423.5832498968 -6110.3163901133
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999821908
Total charge density (r-space): 0.0000178092
Total Rho_soft + Rho0_soft (g-space): -0.0000045721
Overlap energy of the core charge distribution: 0.00000068310418
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5306.57599171403672
Hartree energy: 6234.45493174790499
Exchange-correlation energy: -1090.00603532927312
GAPW| Exc from hard and soft atomic rho1: -400.94406457959190
GAPW| local Eh = 1 center integrals: 49.01469067299183
Total energy: -8424.07549761123664
outer SCF iter = 4 RMS gradient = 0.30E-04 energy = -8424.0754976112
outer SCF loop converged in 4 iterations or 64 steps
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.327121 0.672879
2 Na 1 8.618869 0.381131
3 Na 1 8.353722 0.646278
4 Na 1 8.809829 0.190171
5 Na 1 8.516074 0.483926
6 Na 1 8.508855 0.491145
7 Na 1 8.548448 0.451552
8 Na 1 8.530564 0.469436
9 Na 1 8.627781 0.372219
10 Na 1 8.682210 0.317790
11 Na 1 8.359613 0.640387
12 Na 1 8.346171 0.653829
13 Na 1 8.747524 0.252476
14 Na 1 8.267562 0.732438
15 Na 1 8.314991 0.685009
16 Na 1 8.994348 0.005652
17 Na 1 8.524121 0.475879
18 Na 1 8.503345 0.496655
19 Na 1 8.643529 0.356471
20 Na 1 8.354866 0.645134
21 Na 1 8.478707 0.521293
22 Na 1 8.308788 0.691212
23 Na 1 8.605880 0.394120
24 Na 1 8.599868 0.400132
25 Na 1 8.648084 0.351916
26 Na 1 8.448418 0.551582
27 Na 1 8.306842 0.693158
28 Na 1 8.792296 0.207704
29 Na 1 8.402516 0.597484
30 Na 1 8.463338 0.536662
31 Na 1 8.512898 0.487102
32 Na 1 8.416633 0.583367
33 Na 1 8.289937 0.710063
34 Na 1 8.779999 0.220001
35 Na 1 8.446016 0.553984
36 Na 1 8.520624 0.479376
37 Na 1 8.532427 0.467573
38 Na 1 8.585659 0.414341
39 Na 1 8.501938 0.498062
40 Na 1 8.600497 0.399503
41 Na 1 8.259363 0.740637
42 Na 1 8.621028 0.378972
43 Na 1 8.494919 0.505081
44 Na 1 8.528153 0.471847
45 Na 1 8.375658 0.624342
46 Na 1 8.544831 0.455169
47 Na 1 8.798836 0.201164
48 Na 1 8.559843 0.440157
49 Na 1 8.429547 0.570453
50 Na 1 8.516824 0.483176
51 Na 1 8.392475 0.607525
52 Na 1 8.425964 0.574036
53 Na 1 8.433596 0.566404
54 Na 1 8.539632 0.460368
55 Na 1 8.924212 0.075788
56 Na 1 8.711019 0.288981
57 Na 1 8.548291 0.451709
58 Na 1 8.847260 0.152740
59 Na 1 8.675721 0.324279
60 Na 1 8.429381 0.570619
61 Na 1 8.405889 0.594111
62 Na 1 8.407298 0.592702
63 Na 1 8.519801 0.480199
64 Na 1 8.473892 0.526108
65 Na 1 8.451044 0.548956
66 Na 1 8.472820 0.527180
67 Na 1 8.883119 0.116881
68 Na 1 8.653230 0.346770
69 Na 1 8.389651 0.610349
70 Na 1 8.664470 0.335530
71 Na 1 8.590576 0.409424
72 Na 1 8.549348 0.450652
73 Na 1 8.390407 0.609593
74 Na 1 8.432341 0.567659
75 Na 1 8.427707 0.572293
76 Na 1 8.370310 0.629690
77 Na 1 8.405929 0.594071
78 Na 1 8.336236 0.663764
79 Na 1 8.394794 0.605206
80 Na 1 8.685393 0.314607
81 Na 1 8.529685 0.470315
82 Na 1 8.564568 0.435432
83 Na 1 8.494392 0.505608
84 Na 1 8.356705 0.643295
85 Na 1 8.960302 0.039698
86 Na 1 8.616895 0.383105
87 Na 1 8.648359 0.351641
88 Na 1 8.331685 0.668315
89 Na 1 8.375395 0.624605
90 Na 1 8.348389 0.651611
91 Na 1 8.668831 0.331169
92 Na 1 8.352927 0.647073
93 Na 1 8.528571 0.471429
94 Na 1 8.566357 0.433643
95 Na 1 8.780407 0.219593
96 Na 1 8.221716 0.778284
97 Na 1 8.702302 0.297698
98 Na 1 8.527104 0.472896
99 Na 1 8.402636 0.597364
100 Na 1 8.565459 0.434541
101 Na 1 8.525694 0.474306
102 Na 1 8.400047 0.599953
103 Na 1 8.334690 0.665310
104 Na 1 8.897130 0.102870
105 Na 1 8.514726 0.485274
106 Na 1 8.232720 0.767280
107 Na 1 8.661016 0.338984
108 Na 1 8.409500 0.590500
109 Na 1 8.446784 0.553216
110 Na 1 8.364172 0.635828
111 Na 1 8.460979 0.539021
112 Na 1 8.664755 0.335245
113 Na 1 8.540809 0.459191
114 Na 1 8.686019 0.313981
115 Na 1 8.561167 0.438833
116 Na 1 8.386091 0.613909
117 P 2 4.408730 0.591270
118 O 3 6.453533 -0.453533
119 O 3 6.526570 -0.526570
120 O 3 6.290873 -0.290873
121 O 3 6.686845 -0.686845
122 P 2 4.462519 0.537481
123 O 3 6.621730 -0.621730
124 O 3 6.414537 -0.414537
125 O 3 6.820150 -0.820150
126 P 2 4.364501 0.635499
127 O 3 6.467481 -0.467481
128 O 3 6.635411 -0.635411
129 O 3 6.280918 -0.280918
130 O 3 6.311607 -0.311607
131 P 2 4.439685 0.560315
132 O 3 6.406807 -0.406807
133 O 3 6.170297 -0.170297
134 O 3 6.192738 -0.192738
135 P 2 4.481112 0.518888
136 O 3 6.525625 -0.525625
137 O 3 6.477658 -0.477658
138 O 3 6.355339 -0.355339
139 O 3 6.491315 -0.491315
140 P 2 4.407951 0.592049
141 O 3 6.464538 -0.464538
142 O 3 6.127468 -0.127468
143 O 3 6.162990 -0.162990
144 P 2 4.499226 0.500774
145 O 3 6.719678 -0.719678
146 O 3 6.589217 -0.589217
147 O 3 6.374872 -0.374872
148 O 3 6.484792 -0.484792
149 P 2 4.599207 0.400793
150 O 3 6.632320 -0.632320
151 O 3 6.314856 -0.314856
152 O 3 6.237347 -0.237347
153 P 2 4.339940 0.660060
154 O 3 6.803057 -0.803057
155 O 3 6.434501 -0.434501
156 O 3 6.208898 -0.208898
157 O 3 6.503565 -0.503565
158 P 2 4.622535 0.377465
159 O 3 6.515788 -0.515788
160 O 3 6.193620 -0.193620
161 O 3 6.635705 -0.635705
162 P 2 4.334195 0.665805
163 O 3 6.639625 -0.639625
164 O 3 6.626296 -0.626296
165 O 3 6.286745 -0.286745
166 O 3 6.548787 -0.548787
167 P 2 4.266416 0.733584
168 O 3 6.385515 -0.385515
169 O 3 6.187148 -0.187148
170 O 3 6.206510 -0.206510
171 P 2 4.351379 0.648621
172 O 3 6.556908 -0.556908
173 O 3 6.723237 -0.723237
174 O 3 6.410784 -0.410784
175 O 3 6.646936 -0.646936
176 P 2 4.528040 0.471960
177 O 3 6.557553 -0.557553
178 O 3 6.468558 -0.468558
179 O 3 6.495869 -0.495869
180 P 2 4.254620 0.745380
181 O 3 6.300161 -0.300161
182 O 3 6.742926 -0.742926
183 O 3 6.268885 -0.268885
184 O 3 6.712177 -0.712177
185 P 2 4.556799 0.443201
186 O 3 6.535529 -0.535529
187 O 3 6.166653 -0.166653
188 O 3 6.256292 -0.256292
189 P 2 4.429219 0.570781
190 O 3 6.505190 -0.505190
191 O 3 6.429147 -0.429147
192 O 3 6.274037 -0.274037
193 O 3 6.529528 -0.529528
194 P 2 4.258637 0.741363
195 O 3 6.384069 -0.384069
196 O 3 6.558377 -0.558377
197 O 3 6.761234 -0.761234
198 P 2 4.310898 0.689102
199 O 3 6.377011 -0.377011
200 O 3 6.587832 -0.587832
201 O 3 6.261331 -0.261331
202 O 3 6.439932 -0.439932
203 P 2 4.516268 0.483732
204 O 3 6.216647 -0.216647
205 O 3 6.490424 -0.490424
206 O 3 6.451655 -0.451655
207 P 2 4.303281 0.696719
208 O 3 6.361069 -0.361069
209 O 3 6.618476 -0.618476
210 O 3 6.179524 -0.179524
211 O 3 6.573167 -0.573167
212 P 2 4.491995 0.508005
213 O 3 6.463377 -0.463377
214 O 3 6.340206 -0.340206
215 O 3 6.453318 -0.453318
216 P 2 4.443823 0.556177
217 O 3 6.524829 -0.524829
218 O 3 6.418430 -0.418430
219 O 3 6.195145 -0.195145
220 O 3 6.242223 -0.242223
221 P 2 4.552970 0.447030
222 O 3 6.569314 -0.569314
223 O 3 6.267593 -0.267593
224 O 3 6.584708 -0.584708
225 P 2 4.869741 0.130259
226 S 4 6.086161 -0.086161
227 P 2 4.842534 0.157466
228 S 4 6.367849 -0.367849
229 S 4 6.266123 -0.266123
230 S 4 6.502340 -0.502340
231 S 4 6.474088 -0.474088
232 S 4 6.192271 -0.192271
233 S 4 6.200423 -0.200423
234 P 2 4.732197 0.267803
235 S 4 6.244456 -0.244456
236 P 2 4.857329 0.142671
237 S 4 6.218792 -0.218792
238 S 4 6.259783 -0.259783
239 S 4 5.975476 0.024524
240 S 4 6.308107 -0.308107
241 S 4 6.339632 -0.339632
242 S 4 6.336401 -0.336401
243 P 2 4.823764 0.176236
244 S 4 6.041332 -0.041332
245 P 2 4.831634 0.168366
246 S 4 6.531144 -0.531144
247 S 4 6.534396 -0.534396
248 S 4 6.203323 -0.203323
249 S 4 6.477052 -0.477052
250 S 4 6.459312 -0.459312
251 S 4 6.241455 -0.241455
252 P 2 4.888598 0.111402
253 S 4 6.210799 -0.210799
254 P 2 4.817567 0.182433
255 S 4 6.327584 -0.327584
256 S 4 6.144528 -0.144528
257 S 4 6.474551 -0.474551
258 S 4 6.400597 -0.400597
259 S 4 6.237280 -0.237280
260 S 4 6.164769 -0.164769
261 P 2 4.874275 0.125725
262 S 4 6.367260 -0.367260
263 P 2 4.888009 0.111991
264 S 4 6.108656 -0.108656
265 S 4 6.332590 -0.332590
266 S 4 6.240534 -0.240534
267 S 4 6.273031 -0.273031
268 S 4 6.195720 -0.195720
269 S 4 6.006210 -0.006210
270 P 2 4.801892 0.198108
271 S 4 6.124228 -0.124228
272 P 2 4.848572 0.151428
273 S 4 6.293107 -0.293107
274 S 4 6.289208 -0.289208
275 S 4 6.214666 -0.214666
276 S 4 6.465272 -0.465272
277 S 4 6.394829 -0.394829
278 S 4 6.526941 -0.526941
279 P 2 4.854483 0.145517
280 S 4 6.276540 -0.276540
281 P 2 4.823945 0.176055
282 S 4 6.419191 -0.419191
283 S 4 6.439395 -0.439395
284 S 4 6.219798 -0.219798
285 S 4 6.579705 -0.579705
286 S 4 6.341043 -0.341043
287 S 4 6.367861 -0.367861
288 P 2 4.917213 0.082787
289 S 4 6.192703 -0.192703
290 P 2 4.942558 0.057442
291 S 4 6.114671 -0.114671
292 S 4 6.461983 -0.461983
293 S 4 6.001549 -0.001549
294 S 4 6.153868 -0.153868
295 S 4 6.074661 -0.074661
296 S 4 6.320595 -0.320595
297 P 2 4.879946 0.120054
298 S 4 6.138114 -0.138114
299 P 2 4.816742 0.183258
300 S 4 6.416421 -0.416421
301 S 4 6.298093 -0.298093
302 S 4 6.559908 -0.559908
303 S 4 6.341239 -0.341239
304 S 4 6.280175 -0.280175
305 S 4 6.388687 -0.388687
306 P 2 4.805218 0.194782
307 S 4 6.162979 -0.162979
308 P 2 4.876573 0.123427
309 S 4 6.367398 -0.367398
310 S 4 6.472603 -0.472603
311 S 4 6.373681 -0.373681
312 S 4 6.467969 -0.467969
313 S 4 6.343187 -0.343187
314 S 4 6.136086 -0.136086
315 P 2 4.755379 0.244621
316 S 4 6.320081 -0.320081
317 P 2 4.748493 0.251507
318 S 4 6.354259 -0.354259
319 S 4 6.396659 -0.396659
320 S 4 6.401590 -0.401590
321 S 4 6.271846 -0.271846
322 S 4 6.357963 -0.357963
323 S 4 6.418926 -0.418926
324 P 2 4.806061 0.193939
325 S 4 6.198376 -0.198376
326 P 2 4.749291 0.250709
327 S 4 6.391394 -0.391394
328 S 4 6.564707 -0.564707
329 S 4 6.403661 -0.403661
330 S 4 6.490523 -0.490523
331 S 4 6.341679 -0.341679
332 S 4 6.359171 -0.359171
333 P 2 4.892768 0.107232
334 S 4 6.152708 -0.152708
335 P 2 4.910688 0.089312
336 S 4 6.281939 -0.281939
337 S 4 6.413425 -0.413425
338 S 4 6.377065 -0.377065
339 S 4 6.007429 -0.007429
340 S 4 6.480686 -0.480686
341 S 4 6.350873 -0.350873
342 P 2 4.903504 0.096496
343 S 4 6.115565 -0.115565
344 P 2 4.802548 0.197452
345 S 4 6.288315 -0.288315
346 S 4 6.311514 -0.311514
347 S 4 6.438300 -0.438300
348 S 4 6.256652 -0.256652
349 S 4 6.350911 -0.350911
350 S 4 6.443958 -0.443958
351 P 2 4.748815 0.251185
352 S 4 6.035922 -0.035922
353 P 2 4.917486 0.082514
354 S 4 6.271640 -0.271640
355 S 4 6.548184 -0.548184
356 S 4 6.317866 -0.317866
357 S 4 6.387788 -0.387788
358 S 4 6.351790 -0.351790
359 S 4 6.511471 -0.511471
360 P 2 4.808666 0.191334
361 S 4 6.111398 -0.111398
362 P 2 4.862932 0.137068
363 S 4 6.068322 -0.068322
364 S 4 6.347475 -0.347475
365 S 4 6.626244 -0.626244
366 S 4 6.284358 -0.284358
367 S 4 6.433734 -0.433734
368 S 4 6.305732 -0.305732
369 P 2 4.871448 0.128552
370 S 4 6.246953 -0.246953
371 P 2 4.856411 0.143589
372 S 4 6.329133 -0.329133
373 S 4 6.437880 -0.437880
374 S 4 6.230689 -0.230689
375 S 4 6.358643 -0.358643
376 S 4 6.477777 -0.477777
377 S 4 6.438993 -0.438993
# Total charge 2552.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.662 -0.662
2 Na 1 9.000 9.650 -0.650
3 Na 1 9.000 9.297 -0.297
4 Na 1 9.000 9.536 -0.536
5 Na 1 9.000 9.493 -0.493
6 Na 1 9.000 9.425 -0.425
7 Na 1 9.000 9.607 -0.607
8 Na 1 9.000 9.086 -0.086
9 Na 1 9.000 9.331 -0.331
10 Na 1 9.000 9.097 -0.097
11 Na 1 9.000 9.732 -0.732
12 Na 1 9.000 10.089 -1.089
13 Na 1 9.000 8.990 0.010
14 Na 1 9.000 9.411 -0.411
15 Na 1 9.000 9.989 -0.989
16 Na 1 9.000 9.058 -0.058
17 Na 1 9.000 10.066 -1.066
18 Na 1 9.000 9.121 -0.121
19 Na 1 9.000 9.441 -0.441
20 Na 1 9.000 9.710 -0.710
21 Na 1 9.000 9.568 -0.568
22 Na 1 9.000 9.317 -0.317
23 Na 1 9.000 9.165 -0.165
24 Na 1 9.000 9.645 -0.645
25 Na 1 9.000 9.533 -0.533
26 Na 1 9.000 10.623 -1.623
27 Na 1 9.000 9.897 -0.897
28 Na 1 9.000 9.752 -0.752
29 Na 1 9.000 9.394 -0.394
30 Na 1 9.000 9.633 -0.633
31 Na 1 9.000 9.602 -0.602
32 Na 1 9.000 9.123 -0.123
33 Na 1 9.000 9.365 -0.365
34 Na 1 9.000 9.235 -0.235
35 Na 1 9.000 9.213 -0.213
36 Na 1 9.000 9.895 -0.895
37 Na 1 9.000 9.660 -0.660
38 Na 1 9.000 9.203 -0.203
39 Na 1 9.000 9.278 -0.278
40 Na 1 9.000 9.340 -0.340
41 Na 1 9.000 9.585 -0.585
42 Na 1 9.000 9.409 -0.409
43 Na 1 9.000 9.289 -0.289
44 Na 1 9.000 9.646 -0.646
45 Na 1 9.000 9.690 -0.690
46 Na 1 9.000 9.245 -0.245
47 Na 1 9.000 9.313 -0.313
48 Na 1 9.000 9.529 -0.529
49 Na 1 9.000 10.132 -1.132
50 Na 1 9.000 9.448 -0.448
51 Na 1 9.000 9.605 -0.605
52 Na 1 9.000 9.653 -0.653
53 Na 1 9.000 10.223 -1.223
54 Na 1 9.000 9.489 -0.489
55 Na 1 9.000 9.102 -0.102
56 Na 1 9.000 9.652 -0.652
57 Na 1 9.000 9.947 -0.947
58 Na 1 9.000 8.985 0.015
59 Na 1 9.000 9.689 -0.689
60 Na 1 9.000 9.002 -0.002
61 Na 1 9.000 9.372 -0.372
62 Na 1 9.000 9.447 -0.447
63 Na 1 9.000 9.170 -0.170
64 Na 1 9.000 9.605 -0.605
65 Na 1 9.000 10.166 -1.166
66 Na 1 9.000 9.292 -0.292
67 Na 1 9.000 9.265 -0.265
68 Na 1 9.000 10.192 -1.192
69 Na 1 9.000 9.700 -0.700
70 Na 1 9.000 9.310 -0.310
71 Na 1 9.000 9.100 -0.100
72 Na 1 9.000 9.261 -0.261
73 Na 1 9.000 9.495 -0.495
74 Na 1 9.000 9.573 -0.573
75 Na 1 9.000 9.576 -0.576
76 Na 1 9.000 9.323 -0.323
77 Na 1 9.000 9.263 -0.263
78 Na 1 9.000 9.619 -0.619
79 Na 1 9.000 9.293 -0.293
80 Na 1 9.000 9.351 -0.351
81 Na 1 9.000 9.414 -0.414
82 Na 1 9.000 9.867 -0.867
83 Na 1 9.000 9.276 -0.276
84 Na 1 9.000 9.441 -0.441
85 Na 1 9.000 9.075 -0.075
86 Na 1 9.000 9.273 -0.273
87 Na 1 9.000 9.276 -0.276
88 Na 1 9.000 9.608 -0.608
89 Na 1 9.000 9.784 -0.784
90 Na 1 9.000 9.324 -0.324
91 Na 1 9.000 9.134 -0.134
92 Na 1 9.000 9.605 -0.605
93 Na 1 9.000 9.658 -0.658
94 Na 1 9.000 9.525 -0.525
95 Na 1 9.000 9.236 -0.236
96 Na 1 9.000 9.152 -0.152
97 Na 1 9.000 9.617 -0.617
98 Na 1 9.000 9.327 -0.327
99 Na 1 9.000 9.435 -0.435
100 Na 1 9.000 9.330 -0.330
101 Na 1 9.000 9.480 -0.480
102 Na 1 9.000 9.089 -0.089
103 Na 1 9.000 9.876 -0.876
104 Na 1 9.000 9.195 -0.195
105 Na 1 9.000 9.704 -0.704
106 Na 1 9.000 9.659 -0.659
107 Na 1 9.000 9.432 -0.432
108 Na 1 9.000 9.247 -0.247
109 Na 1 9.000 9.251 -0.251
110 Na 1 9.000 9.743 -0.743
111 Na 1 9.000 9.782 -0.782
112 Na 1 9.000 9.361 -0.361
113 Na 1 9.000 9.060 -0.060
114 Na 1 9.000 9.030 -0.030
115 Na 1 9.000 9.787 -0.787
116 Na 1 9.000 9.668 -0.668
117 P 2 5.000 3.273 1.727
118 O 3 6.000 6.544 -0.544
119 O 3 6.000 6.353 -0.353
120 O 3 6.000 6.746 -0.746
121 O 3 6.000 6.320 -0.320
122 P 2 5.000 3.251 1.749
123 O 3 6.000 6.352 -0.352
124 O 3 6.000 6.414 -0.414
125 O 3 6.000 6.279 -0.279
126 P 2 5.000 3.276 1.724
127 O 3 6.000 6.404 -0.404
128 O 3 6.000 6.297 -0.297
129 O 3 6.000 6.742 -0.742
130 O 3 6.000 6.697 -0.697
131 P 2 5.000 3.340 1.660
132 O 3 6.000 6.529 -0.529
133 O 3 6.000 6.503 -0.503
134 O 3 6.000 6.513 -0.513
135 P 2 5.000 3.334 1.666
136 O 3 6.000 6.361 -0.361
137 O 3 6.000 6.718 -0.718
138 O 3 6.000 6.596 -0.596
139 O 3 6.000 6.282 -0.282
140 P 2 5.000 3.456 1.544
141 O 3 6.000 6.452 -0.452
142 O 3 6.000 6.364 -0.364
143 O 3 6.000 6.526 -0.526
144 P 2 5.000 3.305 1.695
145 O 3 6.000 6.146 -0.146
146 O 3 6.000 6.394 -0.394
147 O 3 6.000 6.721 -0.721
148 O 3 6.000 6.503 -0.503
149 P 2 5.000 3.529 1.471
150 O 3 6.000 6.544 -0.544
151 O 3 6.000 6.163 -0.163
152 O 3 6.000 6.345 -0.345
153 P 2 5.000 3.227 1.773
154 O 3 6.000 6.064 -0.064
155 O 3 6.000 6.596 -0.596
156 O 3 6.000 6.704 -0.704
157 O 3 6.000 6.257 -0.257
158 P 2 5.000 3.409 1.591
159 O 3 6.000 6.380 -0.380
160 O 3 6.000 6.459 -0.459
161 O 3 6.000 6.200 -0.200
162 P 2 5.000 3.226 1.774
163 O 3 6.000 6.169 -0.169
164 O 3 6.000 6.325 -0.325
165 O 3 6.000 6.765 -0.765
166 O 3 6.000 6.357 -0.357
167 P 2 5.000 3.331 1.669
168 O 3 6.000 6.441 -0.441
169 O 3 6.000 6.373 -0.373
170 O 3 6.000 6.438 -0.438
171 P 2 5.000 3.347 1.653
172 O 3 6.000 6.507 -0.507
173 O 3 6.000 6.319 -0.319
174 O 3 6.000 6.592 -0.592
175 O 3 6.000 6.389 -0.389
176 P 2 5.000 3.542 1.458
177 O 3 6.000 6.365 -0.365
178 O 3 6.000 6.353 -0.353
179 O 3 6.000 6.273 -0.273
180 P 2 5.000 3.342 1.658
181 O 3 6.000 6.774 -0.774
182 O 3 6.000 6.349 -0.349
183 O 3 6.000 6.799 -0.799
184 O 3 6.000 6.560 -0.560
185 P 2 5.000 3.461 1.539
186 O 3 6.000 6.395 -0.395
187 O 3 6.000 6.377 -0.377
188 O 3 6.000 6.404 -0.404
189 P 2 5.000 3.344 1.656
190 O 3 6.000 6.411 -0.411
191 O 3 6.000 6.633 -0.633
192 O 3 6.000 6.731 -0.731
193 O 3 6.000 6.371 -0.371
194 P 2 5.000 3.271 1.729
195 O 3 6.000 6.376 -0.376
196 O 3 6.000 6.373 -0.373
197 O 3 6.000 6.306 -0.306
198 P 2 5.000 3.312 1.688
199 O 3 6.000 6.730 -0.730
200 O 3 6.000 6.327 -0.327
201 O 3 6.000 6.680 -0.680
202 O 3 6.000 6.742 -0.742
203 P 2 5.000 3.425 1.575
204 O 3 6.000 6.815 -0.815
205 O 3 6.000 6.418 -0.418
206 O 3 6.000 6.361 -0.361
207 P 2 5.000 3.325 1.675
208 O 3 6.000 6.704 -0.704
209 O 3 6.000 6.313 -0.313
210 O 3 6.000 6.755 -0.755
211 O 3 6.000 6.519 -0.519
212 P 2 5.000 3.294 1.706
213 O 3 6.000 6.616 -0.616
214 O 3 6.000 6.303 -0.303
215 O 3 6.000 6.243 -0.243
216 P 2 5.000 3.357 1.643
217 O 3 6.000 6.401 -0.401
218 O 3 6.000 6.578 -0.578
219 O 3 6.000 6.576 -0.576
220 O 3 6.000 6.496 -0.496
221 P 2 5.000 3.380 1.620
222 O 3 6.000 6.543 -0.543
223 O 3 6.000 6.520 -0.520
224 O 3 6.000 6.376 -0.376
225 P 2 5.000 4.458 0.542
226 S 4 6.000 5.920 0.080
227 P 2 5.000 4.473 0.527
228 S 4 6.000 5.601 0.399
229 S 4 6.000 5.758 0.242
230 S 4 6.000 5.725 0.275
231 S 4 6.000 5.828 0.172
232 S 4 6.000 5.811 0.189
233 S 4 6.000 5.869 0.131
234 P 2 5.000 4.454 0.546
235 S 4 6.000 5.774 0.226
236 P 2 5.000 4.429 0.571
237 S 4 6.000 5.503 0.497
238 S 4 6.000 5.770 0.230
239 S 4 6.000 5.307 0.693
240 S 4 6.000 5.556 0.444
241 S 4 6.000 5.579 0.421
242 S 4 6.000 5.830 0.170
243 P 2 5.000 4.343 0.657
244 S 4 6.000 5.814 0.186
245 P 2 5.000 4.491 0.509
246 S 4 6.000 5.556 0.444
247 S 4 6.000 5.427 0.573
248 S 4 6.000 5.910 0.090
249 S 4 6.000 5.646 0.354
250 S 4 6.000 5.708 0.292
251 S 4 6.000 5.478 0.522
252 P 2 5.000 4.434 0.566
253 S 4 6.000 5.820 0.180
254 P 2 5.000 4.484 0.516
255 S 4 6.000 5.575 0.425
256 S 4 6.000 6.013 -0.013
257 S 4 6.000 5.735 0.265
258 S 4 6.000 5.690 0.310
259 S 4 6.000 5.807 0.193
260 S 4 6.000 5.798 0.202
261 P 2 5.000 4.444 0.556
262 S 4 6.000 5.492 0.508
263 P 2 5.000 4.398 0.602
264 S 4 6.000 5.759 0.241
265 S 4 6.000 5.625 0.375
266 S 4 6.000 5.701 0.299
267 S 4 6.000 5.868 0.132
268 S 4 6.000 5.735 0.265
269 S 4 6.000 5.879 0.121
270 P 2 5.000 4.427 0.573
271 S 4 6.000 5.977 0.023
272 P 2 5.000 4.435 0.565
273 S 4 6.000 5.773 0.227
274 S 4 6.000 5.820 0.180
275 S 4 6.000 5.829 0.171
276 S 4 6.000 5.773 0.227
277 S 4 6.000 5.665 0.335
278 S 4 6.000 5.719 0.281
279 P 2 5.000 4.462 0.538
280 S 4 6.000 5.668 0.332
281 P 2 5.000 4.420 0.580
282 S 4 6.000 5.567 0.433
283 S 4 6.000 5.647 0.353
284 S 4 6.000 5.504 0.496
285 S 4 6.000 5.552 0.448
286 S 4 6.000 5.656 0.344
287 S 4 6.000 5.850 0.150
288 P 2 5.000 4.277 0.723
289 S 4 6.000 5.880 0.120
290 P 2 5.000 4.534 0.466
291 S 4 6.000 5.506 0.494
292 S 4 6.000 5.582 0.418
293 S 4 6.000 5.947 0.053
294 S 4 6.000 5.922 0.078
295 S 4 6.000 5.630 0.370
296 S 4 6.000 5.668 0.332
297 P 2 5.000 4.299 0.701
298 S 4 6.000 5.620 0.380
299 P 2 5.000 4.500 0.500
300 S 4 6.000 5.550 0.450
301 S 4 6.000 5.410 0.590
302 S 4 6.000 5.522 0.478
303 S 4 6.000 5.729 0.271
304 S 4 6.000 5.989 0.011
305 S 4 6.000 5.609 0.391
306 P 2 5.000 4.514 0.486
307 S 4 6.000 5.820 0.180
308 P 2 5.000 4.459 0.541
309 S 4 6.000 5.646 0.354
310 S 4 6.000 5.662 0.338
311 S 4 6.000 5.866 0.134
312 S 4 6.000 5.530 0.470
313 S 4 6.000 5.854 0.146
314 S 4 6.000 5.889 0.111
315 P 2 5.000 4.475 0.525
316 S 4 6.000 5.602 0.398
317 P 2 5.000 4.427 0.573
318 S 4 6.000 5.652 0.348
319 S 4 6.000 5.616 0.384
320 S 4 6.000 5.413 0.587
321 S 4 6.000 5.654 0.346
322 S 4 6.000 5.563 0.437
323 S 4 6.000 5.823 0.177
324 P 2 5.000 4.408 0.592
325 S 4 6.000 5.617 0.383
326 P 2 5.000 4.430 0.570
327 S 4 6.000 5.639 0.361
328 S 4 6.000 5.541 0.459
329 S 4 6.000 5.592 0.408
330 S 4 6.000 5.415 0.585
331 S 4 6.000 5.777 0.223
332 S 4 6.000 5.621 0.379
333 P 2 5.000 4.436 0.564
334 S 4 6.000 5.830 0.170
335 P 2 5.000 4.408 0.592
336 S 4 6.000 5.687 0.313
337 S 4 6.000 5.787 0.213
338 S 4 6.000 5.537 0.463
339 S 4 6.000 5.841 0.159
340 S 4 6.000 5.532 0.468
341 S 4 6.000 5.693 0.307
342 P 2 5.000 4.455 0.545
343 S 4 6.000 5.946 0.054
344 P 2 5.000 4.519 0.481
345 S 4 6.000 5.881 0.119
346 S 4 6.000 5.806 0.194
347 S 4 6.000 5.832 0.168
348 S 4 6.000 5.789 0.211
349 S 4 6.000 5.924 0.076
350 S 4 6.000 5.774 0.226
351 P 2 5.000 4.500 0.500
352 S 4 6.000 5.743 0.257
353 P 2 5.000 4.315 0.685
354 S 4 6.000 5.854 0.146
355 S 4 6.000 5.591 0.409
356 S 4 6.000 5.662 0.338
357 S 4 6.000 5.544 0.456
358 S 4 6.000 5.613 0.387
359 S 4 6.000 5.625 0.375
360 P 2 5.000 4.479 0.521
361 S 4 6.000 5.856 0.144
362 P 2 5.000 4.494 0.506
363 S 4 6.000 5.926 0.074
364 S 4 6.000 5.467 0.533
365 S 4 6.000 5.449 0.551
366 S 4 6.000 5.866 0.134
367 S 4 6.000 5.544 0.456
368 S 4 6.000 5.392 0.608
369 P 2 5.000 4.439 0.561
370 S 4 6.000 5.724 0.276
371 P 2 5.000 4.444 0.556
372 S 4 6.000 5.732 0.268
373 S 4 6.000 5.735 0.265
374 S 4 6.000 5.881 0.119
375 S 4 6.000 5.442 0.558
376 S 4 6.000 5.537 0.463
377 S 4 6.000 5.434 0.566
Total Charge 0.000
!-----------------------------------------------------------------------------!
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.7329596435 313.2670403565
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6423.5710216743 -6110.3039991270
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999821908
Total charge density (r-space): 0.0000178092
Total Rho_soft + Rho0_soft (g-space): -0.0000045720
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -8424.075610840654917
STRESS TENSOR [GPa]
X Y Z
X 0.59635020 -0.09115034 0.01531112
Y -0.09115034 -0.19569756 0.32425253
Z 0.01531112 0.32425253 0.09728561
1/3 Trace(stress tensor): 1.65979413E-01
Det(stress tensor) : -7.57212006E-02
EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
-0.41217185 0.30220741 0.60790268
0.08402357 0.11929988 0.98929651
0.83949321 0.52638962 -0.13477803
-0.53683441 0.84183223 -0.05592230
-------- Informations at step = 6 ------------
Optimization Method = BFGS
Total Energy = -8424.0756108407
Internal Pressure [bar] = 1659.7941300852
Real energy change = -0.9595964225
Predicted change in energy = -1.0160924511
Scaling factor = 0.4795030789
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 660.929
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.1383926228
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0942170722
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0163392315
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = 1559.7941300852
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 7
--------------------------
Step is scaled; Scaling factor = 0.76012
CELL| Volume [angstrom^3]: 8231.647
CELL| Vector a [angstrom]: 20.191 0.000 0.000 |a| = 20.191
CELL| Vector b [angstrom]: 0.000 20.191 0.000 |b| = 20.191
CELL| Vector c [angstrom]: 0.000 0.000 20.191 |c| = 20.191
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
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 17561560 cutoff [a.u.] 250.00
count for grid 2: 8076834 cutoff [a.u.] 83.33
count for grid 3: 7520882 cutoff [a.u.] 27.78
count for grid 4: 2845384 cutoff [a.u.] 9.26
count for grid 5: 772088 cutoff [a.u.] 3.09
total gridlevel count : 36776748
PW_GRID| Information for grid number 1636
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 144 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 250.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -137 137 Points: 275
PW_GRID| Bounds 2 -137 137 Points: 275
PW_GRID| Bounds 3 -137 137 Points: 275
PW_GRID| Volume element (a.u.^3) 0.2671E-02 Volume (a.u.^3) 55549.9071
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 144422.7 144650 144375
PW_GRID| G-Rays 525.2 526 525
PW_GRID| Real Space Points 144422.7 151250 75625
PW_GRID| Information for grid number 1637
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 144 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 83.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -80 79 Points: 160
PW_GRID| Bounds 2 -80 79 Points: 160
PW_GRID| Bounds 3 -80 79 Points: 160
PW_GRID| Volume element (a.u.^3) 0.1356E-01 Volume (a.u.^3) 55549.9071
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 28444.4 28800 28160
PW_GRID| G-Rays 177.8 180 176
PW_GRID| Real Space Points 28444.4 51200 25600
PW_GRID| Information for grid number 1638
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 27.8
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -48 47 Points: 96
PW_GRID| Bounds 2 -48 47 Points: 96
PW_GRID| Bounds 3 -48 47 Points: 96
PW_GRID| Volume element (a.u.^3) 0.6279E-01 Volume (a.u.^3) 55549.9071
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 6144.0 6240 6048
PW_GRID| G-Rays 64.0 65 63
PW_GRID| Real Space Points 6144.0 6144 6144
PW_GRID| Information for grid number 1639
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 9.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -27 26 Points: 54
PW_GRID| Bounds 2 -27 26 Points: 54
PW_GRID| Bounds 3 -27 26 Points: 54
PW_GRID| Volume element (a.u.^3) 0.3528 Volume (a.u.^3) 55549.9071
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 1093.5 1188 1026
PW_GRID| G-Rays 20.2 22 19
PW_GRID| Real Space Points 1093.5 1350 864
PW_GRID| Information for grid number 1640
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 3.1
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -16 15 Points: 32
PW_GRID| Bounds 2 -16 15 Points: 32
PW_GRID| Bounds 3 -16 15 Points: 32
PW_GRID| Volume element (a.u.^3) 1.695 Volume (a.u.^3) 55549.9071
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 227.6 256 192
PW_GRID| G-Rays 7.1 8 6
PW_GRID| Real Space Points 227.6 288 128
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1636
RS_GRID| Bounds 1 -137 137 Points: 275
RS_GRID| Bounds 2 -137 137 Points: 275
RS_GRID| Bounds 3 -137 137 Points: 275
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 28
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 28
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 28
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 124.8 125 124
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 101.8 102 101
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 101.8 102 101
RS_GRID| Information for grid number 1637
RS_GRID| Bounds 1 -80 79 Points: 160
RS_GRID| Bounds 2 -80 79 Points: 160
RS_GRID| Bounds 3 -80 79 Points: 160
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 27
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 27
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 27
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 94.0 94 94
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 80.7 81 80
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 80.7 81 80
RS_GRID| Information for grid number 1638
RS_GRID| Bounds 1 -48 47 Points: 96
RS_GRID| Bounds 2 -48 47 Points: 96
RS_GRID| Bounds 3 -48 47 Points: 96
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 1639
RS_GRID| Bounds 1 -27 26 Points: 54
RS_GRID| Bounds 2 -27 26 Points: 54
RS_GRID| Bounds 3 -27 26 Points: 54
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 1640
RS_GRID| Bounds 1 -16 15 Points: 32
RS_GRID| Bounds 2 -16 15 Points: 32
RS_GRID| Bounds 3 -16 15 Points: 32
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 216942
Total number of matrix elements: 117054659
Average number of particle pairs: 1507
Maximum number of particle pairs: 1641
Average number of matrix element: 812880
Maximum number of matrix elements: 880271
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 71184
Percentage non-zero blocks: 99.90
Average number of blocks per CPU: 495
Maximum number of blocks per CPU: 534
Average number of matrix elements per CPU: 270308
Maximum number of matrix elements per CPU: 292167
Number of electrons: 2552
Number of occupied orbitals: 1276
Number of molecular orbitals: 1276
Number of orbital functions: 8816
Number of independent orbital functions: 8816
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
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.0820304550 312.9179695450
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6493.6007169319 -6180.6827680140
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999793730
Total charge density (r-space): 0.0000206270
Total Rho_soft + Rho0_soft (g-space): -0.0000017671
1 OT CG 0.80E-01 12.1 0.00165566 -8422.7734925383 -8.42E+03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.3304106015 313.6695893985
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6461.7264138237 -6148.0568451584
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999792668
Total charge density (r-space): 0.0000207332
Total Rho_soft + Rho0_soft (g-space): -0.0000016535
2 OT LS 0.62E-01 8.7 -8423.6465648523
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.5030113335 313.4969886665
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6468.5764912294 -6155.0795232679
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999792950
Total charge density (r-space): 0.0000207050
Total Rho_soft + Rho0_soft (g-space): -0.0000016834
3 OT CG 0.62E-01 10.9 0.00080787 -8423.7248526642 -9.51E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.3880660285 313.6119339715
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6462.2116800222 -6148.5997668538
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999791969
Total charge density (r-space): 0.0000208031
Total Rho_soft + Rho0_soft (g-space): -0.0000015843
4 OT LS 0.88E-01 10.3 -8424.0195440648
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.3365912671 313.6634087329
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6460.0011298422 -6146.3377419549
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999791544
Total charge density (r-space): 0.0000208456
Total Rho_soft + Rho0_soft (g-space): -0.0000015412
5 OT CG 0.88E-01 11.0 0.00092526 -8424.0478971890 -3.23E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.2182573072 313.7817426928
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6458.5286069646 -6144.7468852931
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999789788
Total charge density (r-space): 0.0000210212
Total Rho_soft + Rho0_soft (g-space): -0.0000013646
6 OT LS 0.32E-01 8.8 -8423.7180385269
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.3062703499 313.6937296501
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6458.2328533847 -6144.5391446394
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999790952
Total charge density (r-space): 0.0000209048
Total Rho_soft + Rho0_soft (g-space): -0.0000014818
7 OT CG 0.32E-01 11.0 0.00085103 -8424.1953776944 -1.47E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.3258371269 313.6741628731
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6458.5706588094 -6144.8965168797
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999790566
Total charge density (r-space): 0.0000209434
Total Rho_soft + Rho0_soft (g-space): -0.0000014434
8 OT LS 0.37E-01 8.9 -8424.3371683827
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.3284350075 313.6715649925
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6458.7471499480 -6145.0756059050
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999790506
Total charge density (r-space): 0.0000209494
Total Rho_soft + Rho0_soft (g-space): -0.0000014375
9 OT CG 0.37E-01 12.8 0.00066016 -8424.3398535444 -1.44E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.3687227706 313.6312772294
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6459.7525774685 -6146.1213211919
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999790473
Total charge density (r-space): 0.0000209527
Total Rho_soft + Rho0_soft (g-space): -0.0000014346
10 OT LS 0.39E-01 8.9 -8424.4346445072
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.3709473284 313.6290526716
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6459.8379566212 -6146.2089249026
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999790470
Total charge density (r-space): 0.0000209530
Total Rho_soft + Rho0_soft (g-space): -0.0000014344
11 OT CG 0.39E-01 11.1 0.00046695 -8424.4349611156 -9.51E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.4082675065 313.5917324935
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6460.4060978938 -6146.8143863328
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999790674
Total charge density (r-space): 0.0000209326
Total Rho_soft + Rho0_soft (g-space): -0.0000014552
12 OT LS 0.45E-01 8.9 -8424.4895675673
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.4145682727 313.5854317273
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6460.5459657604 -6146.9605549624
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999790708
Total charge density (r-space): 0.0000209292
Total Rho_soft + Rho0_soft (g-space): -0.0000014586
13 OT CG 0.45E-01 11.2 0.00046672 -8424.4908423668 -5.59E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.4672030812 313.5327969188
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6461.2160738895 -6147.6832978568
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999791139
Total charge density (r-space): 0.0000208861
Total Rho_soft + Rho0_soft (g-space): -0.0000015023
14 OT LS 0.43E-01 10.6 -8424.5430072956
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.4639698845 313.5360301155
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6461.1516928383 -6147.6156836115
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999791113
Total charge density (r-space): 0.0000208887
Total Rho_soft + Rho0_soft (g-space): -0.0000014996
15 OT CG 0.43E-01 11.4 0.00043682 -8424.5432065736 -5.24E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.5008673363 313.4991326637
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6461.3523125800 -6147.8532007558
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999791605
Total charge density (r-space): 0.0000208395
Total Rho_soft + Rho0_soft (g-space): -0.0000015492
16 OT LS 0.45E-01 9.0 -8424.5913784081
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.5028763735 313.4971236265
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6461.3836001876 -6147.8864973980
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999791631
Total charge density (r-space): 0.0000208369
Total Rho_soft + Rho0_soft (g-space): -0.0000015518
17 OT CG 0.45E-01 11.3 0.00039745 -8424.5915264360 -4.83E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.5107396980 313.4892603020
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6460.7698465035 -6147.2806069982
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999792033
Total charge density (r-space): 0.0000207967
Total Rho_soft + Rho0_soft (g-space): -0.0000015921
18 OT LS 0.44E-01 9.0 -8424.6311268956
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.5106256201 313.4893743799
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6460.7728573624 -6147.2835037797
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999792028
Total charge density (r-space): 0.0000207972
Total Rho_soft + Rho0_soft (g-space): -0.0000015916
19 OT CG 0.44E-01 11.4 0.00034526 -8424.6311267168 -3.96E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.4859776342 313.5140223658
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6459.3489950229 -6145.8349934395
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999792177
Total charge density (r-space): 0.0000207823
Total Rho_soft + Rho0_soft (g-space): -0.0000016062
20 OT LS 0.47E-01 11.0 -8424.6630182040
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.4843565669 313.5156434331
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6459.2658485184 -6145.7502258666
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999792187
Total charge density (r-space): 0.0000207813
Total Rho_soft + Rho0_soft (g-space): -0.0000016073
21 OT CG 0.47E-01 11.5 0.00028336 -8424.6631827624 -3.21E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.4461939545 313.5538060455
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6457.8331849622 -6144.2793997085
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999792082
Total charge density (r-space): 0.0000207918
Total Rho_soft + Rho0_soft (g-space): -0.0000015963
22 OT LS 0.52E-01 9.2 -8424.6864698271
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.4430118839 313.5569881161
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6457.7237852807 -6144.1668179573
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999792073
Total charge density (r-space): 0.0000207927
Total Rho_soft + Rho0_soft (g-space): -0.0000015954
23 OT CG 0.52E-01 11.5 0.00024333 -8424.6866405374 -2.35E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.4141476534 313.5858523466
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6457.1722241505 -6143.5863926220
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999791818
Total charge density (r-space): 0.0000208182
Total Rho_soft + Rho0_soft (g-space): -0.0000015696
24 OT LS 0.45E-01 9.2 -8424.7012026792
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.4179980431 313.5820019569
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6457.2330366596 -6143.6510555173
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999791854
Total charge density (r-space): 0.0000208146
Total Rho_soft + Rho0_soft (g-space): -0.0000015732
25 OT CG 0.45E-01 13.3 0.00021705 -8424.7015390760 -1.49E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.4113047970 313.5886952030
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6457.6231668256 -6144.0344924609
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999791616
Total charge density (r-space): 0.0000208384
Total Rho_soft + Rho0_soft (g-space): -0.0000015494
26 OT LS 0.51E-01 9.4 -8424.7148081294
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.4105040750 313.5894959250
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6457.6856292440 -6144.0961541606
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999791584
Total charge density (r-space): 0.0000208416
Total Rho_soft + Rho0_soft (g-space): -0.0000015462
27 OT CG 0.51E-01 11.7 0.00018820 -8424.7150134930 -1.35E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.4215155037 313.5784844963
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6458.5748257444 -6144.9963621048
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999791433
Total charge density (r-space): 0.0000208567
Total Rho_soft + Rho0_soft (g-space): -0.0000015312
28 OT LS 0.63E-01 9.2 -8424.7270975003
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.4243170716 313.5756829284
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6458.8044488068 -6145.2287867388
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999791396
Total charge density (r-space): 0.0000208604
Total Rho_soft + Rho0_soft (g-space): -0.0000015275
29 OT CG 0.63E-01 12.9 0.00016813 -8424.7275748569 -1.26E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.4417539230 313.5582460770
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6459.4211910411 -6145.8629658221
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999791420
Total charge density (r-space): 0.0000208580
Total Rho_soft + Rho0_soft (g-space): -0.0000015300
30 OT LS 0.59E-01 9.8 -8424.7369094262
Leaving inner SCF loop after reaching 30 steps.
Electronic density on regular grids: -2238.4417539230 313.5582460770
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6459.4211910411 -6145.8629658221
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999791420
Total charge density (r-space): 0.0000208580
Total Rho_soft + Rho0_soft (g-space): -0.0000015300
Overlap energy of the core charge distribution: 0.00000108875663
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5307.59074043890087
Hartree energy: 6233.23408079628280
Exchange-correlation energy: -1090.17439104112373
GAPW| Exc from hard and soft atomic rho1: -401.26967542566263
GAPW| local Eh = 1 center integrals: 49.05334723708256
Total energy: -8424.73690942617395
outer SCF iter = 1 RMS gradient = 0.17E-03 energy = -8424.7369094262
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.4406548267 313.5593451733
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6459.3792373718 -6145.8199130566
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999791419
Total charge density (r-space): 0.0000208581
Total Rho_soft + Rho0_soft (g-space): -0.0000015299
1 OT CG 0.80E-01 27.9 0.00018578 -8424.7369448199 -9.37E-03
Trace(PS): 2552.0000000014
Electronic density on regular grids: -2238.4224426822 313.5775573178
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6457.8510079552 -6144.2734714709
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999791665
Total charge density (r-space): 0.0000208335
Total Rho_soft + Rho0_soft (g-space): -0.0000015543
2 OT LS 0.26E-01 8.8 -8424.7193528035
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.4353764412 313.5646235588
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6458.8672642103 -6145.3026615018
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999791497
Total charge density (r-space): 0.0000208503
Total Rho_soft + Rho0_soft (g-space): -0.0000015376
3 OT CG 0.26E-01 11.1 0.00014490 -8424.7418997344 -4.95E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.4303756398 313.5696243602
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6458.3189579160 -6144.7493543952
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999791606
Total charge density (r-space): 0.0000208394
Total Rho_soft + Rho0_soft (g-space): -0.0000015485
4 OT LS 0.69E-01 8.9 -8424.7468151642
Trace(PS): 2552.0000000002
Electronic density on regular grids: -2238.4218281218 313.5781718782
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6457.4293451443 -6143.8511940869
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999791792
Total charge density (r-space): 0.0000208208
Total Rho_soft + Rho0_soft (g-space): -0.0000015670
5 OT CG 0.69E-01 12.8 0.00015006 -8424.7500636188 -8.16E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.4301780835 313.5698219165
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6457.4347643592 -6143.8649632338
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999792089
Total charge density (r-space): 0.0000207911
Total Rho_soft + Rho0_soft (g-space): -0.0000015968
6 OT LS 0.53E-01 8.9 -8424.7561668151
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.4281619214 313.5718380786
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6457.4054642369 -6143.8336469563
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999792020
Total charge density (r-space): 0.0000207980
Total Rho_soft + Rho0_soft (g-space): -0.0000015899
7 OT CG 0.53E-01 11.5 0.00015580 -8424.7567884942 -6.72E-03
Trace(PS): 2551.9999999999
Electronic density on regular grids: -2238.4511614158 313.5488385842
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6458.6144394762 -6145.0656216750
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999792170
Total charge density (r-space): 0.0000207830
Total Rho_soft + Rho0_soft (g-space): -0.0000016051
8 OT LS 0.42E-01 9.0 -8424.7622126026
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.4464805014 313.5535194986
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6458.3510308666 -6144.7975321540
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999792140
Total charge density (r-space): 0.0000207860
Total Rho_soft + Rho0_soft (g-space): -0.0000016021
9 OT CG 0.42E-01 11.9 0.00011291 -8424.7625806278 -5.79E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.4554772745 313.5445227255
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6458.9393085852 -6145.3948066498
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999792100
Total charge density (r-space): 0.0000207900
Total Rho_soft + Rho0_soft (g-space): -0.0000015981
10 OT LS 0.42E-01 11.1 -8424.7656083285
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.4554442773 313.5445557227
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6458.9370604173 -6145.3925254846
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999792100
Total charge density (r-space): 0.0000207900
Total Rho_soft + Rho0_soft (g-space): -0.0000015981
11 OT CG 0.42E-01 11.8 0.00010450 -8424.7656083763 -3.03E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.4557945065 313.5442054935
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6459.0810837569 -6145.5368990645
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999791989
Total charge density (r-space): 0.0000208011
Total Rho_soft + Rho0_soft (g-space): -0.0000015871
12 OT LS 0.49E-01 9.4 -8424.7685597058
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.4558628830 313.5441371170
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6459.1074734536 -6145.5633571394
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999791971
Total charge density (r-space): 0.0000208029
Total Rho_soft + Rho0_soft (g-space): -0.0000015853
13 OT CG 0.49E-01 11.9 0.00009520 -8424.7686164653 -3.01E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.4471667555 313.5528332445
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6458.7915358517 -6145.2387234235
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999791837
Total charge density (r-space): 0.0000208163
Total Rho_soft + Rho0_soft (g-space): -0.0000015718
14 OT LS 0.45E-01 10.3 -8424.7709102084
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.4478178016 313.5521821984
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6458.8140364288 -6145.2618750457
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999791847
Total charge density (r-space): 0.0000208153
Total Rho_soft + Rho0_soft (g-space): -0.0000015728
15 OT CG 0.45E-01 13.1 0.00008348 -8424.7709253154 -2.31E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.4394406964 313.5605593036
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6458.4866486544 -6144.9261101741
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999791768
Total charge density (r-space): 0.0000208232
Total Rho_soft + Rho0_soft (g-space): -0.0000015648
16 OT LS 0.55E-01 9.5 -8424.7730018038
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.4377474801 313.5622525199
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6458.4224984551 -6144.8602667600
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999791752
Total charge density (r-space): 0.0000208248
Total Rho_soft + Rho0_soft (g-space): -0.0000015631
17 OT CG 0.55E-01 12.0 0.00008745 -8424.7730633110 -2.14E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.4326180487 313.5673819513
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6458.2691300383 -6144.7017689173
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999791697
Total charge density (r-space): 0.0000208303
Total Rho_soft + Rho0_soft (g-space): -0.0000015576
18 OT LS 0.46E-01 9.6 -8424.7749469347
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.4334626991 313.5665373009
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6458.2915290771 -6144.7250126056
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999791706
Total charge density (r-space): 0.0000208294
Total Rho_soft + Rho0_soft (g-space): -0.0000015585
19 OT CG 0.46E-01 12.1 0.00008130 -8424.7750231101 -1.96E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.4366382035 313.5633617965
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6458.4353770440 -6144.8720360756
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999791719
Total charge density (r-space): 0.0000208281
Total Rho_soft + Rho0_soft (g-space): -0.0000015598
20 OT LS 0.54E-01 11.8 -8424.7769851931
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.4372419244 313.5627580756
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6458.4658982102 -6144.9031609625
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999791721
Total charge density (r-space): 0.0000208279
Total Rho_soft + Rho0_soft (g-space): -0.0000015600
21 OT CG 0.54E-01 12.1 0.00007797 -8424.7770357798 -2.01E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.4435969951 313.5564030049
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6458.6151895335 -6145.0588073488
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999791797
Total charge density (r-space): 0.0000208203
Total Rho_soft + Rho0_soft (g-space): -0.0000015677
22 OT LS 0.44E-01 9.7 -8424.7784550163
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.4424040839 313.5575959161
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6458.5834260547 -6145.0258509602
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999791783
Total charge density (r-space): 0.0000208217
Total Rho_soft + Rho0_soft (g-space): -0.0000015663
23 OT CG 0.44E-01 12.2 0.00006621 -8424.7785365855 -1.50E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.4445671968 313.5554328032
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6458.4977516197 -6144.9423396290
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999791875
Total charge density (r-space): 0.0000208125
Total Rho_soft + Rho0_soft (g-space): -0.0000015755
24 OT LS 0.45E-01 9.8 -8424.7796365321
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.4446020105 313.5553979895
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6458.4965323325 -6144.9411551553
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999791876
Total charge density (r-space): 0.0000208124
Total Rho_soft + Rho0_soft (g-space): -0.0000015757
25 OT CG 0.45E-01 14.1 0.00005673 -8424.7796368122 -1.10E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.4445203409 313.5554796591
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6458.3547887548 -6144.7993298990
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999791966
Total charge density (r-space): 0.0000208034
Total Rho_soft + Rho0_soft (g-space): -0.0000015846
26 OT LS 0.47E-01 9.8 -8424.7804790266
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.4445156153 313.5554843847
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6458.3488339422 -6144.7933703605
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999791970
Total charge density (r-space): 0.0000208030
Total Rho_soft + Rho0_soft (g-space): -0.0000015850
27 OT CG 0.47E-01 12.3 0.00005009 -8424.7804805671 -8.44E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.4447422311 313.5552577689
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6458.3503451637 -6144.7951081912
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999792035
Total charge density (r-space): 0.0000207965
Total Rho_soft + Rho0_soft (g-space): -0.0000015915
28 OT LS 0.49E-01 9.9 -8424.7811712073
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.4447530294 313.5552469706
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6458.3507139560 -6144.7954877816
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999792038
Total charge density (r-space): 0.0000207962
Total Rho_soft + Rho0_soft (g-space): -0.0000015918
29 OT CG 0.49E-01 14.0 0.00004856 -8424.7811729425 -6.92E-04
*** SCF run converged in 29 steps ***
Electronic density on regular grids: -2238.4447530294 313.5552469706
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6458.3507139560 -6144.7954877816
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999792038
Total charge density (r-space): 0.0000207962
Total Rho_soft + Rho0_soft (g-space): -0.0000015918
Overlap energy of the core charge distribution: 0.00000108875663
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5307.62539647977064
Hartree energy: 6233.18604330226663
Exchange-correlation energy: -1090.20362230511114
GAPW| Exc from hard and soft atomic rho1: -401.26889183002720
GAPW| local Eh = 1 center integrals: 49.05091284222557
Total energy: -8424.78117294252661
outer SCF iter = 2 RMS gradient = 0.49E-04 energy = -8424.7811729425
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.4463252451 313.5536747549
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6458.5437005585 -6144.9900465970
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999792066
Total charge density (r-space): 0.0000207934
Total Rho_soft + Rho0_soft (g-space): -0.0000015946
1 OT CG 0.80E-01 32.1 0.00004576 -8424.7818113167 -6.38E-04
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -2238.4463252451 313.5536747549
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6458.5437005585 -6144.9900465970
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999792066
Total charge density (r-space): 0.0000207934
Total Rho_soft + Rho0_soft (g-space): -0.0000015946
Overlap energy of the core charge distribution: 0.00000108875663
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5307.59077304675066
Hartree energy: 6233.21690551262600
Exchange-correlation energy: -1090.20098275741657
GAPW| Exc from hard and soft atomic rho1: -401.26768875195819
GAPW| local Eh = 1 center integrals: 49.05019306497560
Total energy: -8424.78181131667407
outer SCF iter = 3 RMS gradient = 0.46E-04 energy = -8424.7818113167
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.4464450031 313.5535549969
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6458.6368387632 -6145.0833045662
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999792001
Total charge density (r-space): 0.0000207999
Total Rho_soft + Rho0_soft (g-space): -0.0000015881
1 OT CG 0.80E-01 49.4 0.00013956 -8424.7807536650 1.06E-03
Trace(PS): 2552.0000000012
Electronic density on regular grids: -2238.4429987910 313.5570012090
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6458.5930519194 -6145.0360715115
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999791989
Total charge density (r-space): 0.0000208011
Total Rho_soft + Rho0_soft (g-space): -0.0000015869
2 OT LS 0.15E-01 9.4 -8424.7520939416
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.4462144971 313.5537855029
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6458.6182887966 -6145.0645240939
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999791999
Total charge density (r-space): 0.0000208001
Total Rho_soft + Rho0_soft (g-space): -0.0000015879
3 OT CG 0.15E-01 12.1 0.00002894 -8424.7824169360 -1.66E-03
*** SCF run converged in 3 steps ***
Electronic density on regular grids: -2238.4462144971 313.5537855029
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6458.6182887966 -6145.0645240939
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999791999
Total charge density (r-space): 0.0000208001
Total Rho_soft + Rho0_soft (g-space): -0.0000015879
Overlap energy of the core charge distribution: 0.00000108875663
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5307.60804202992131
Hartree energy: 6233.20293547269739
Exchange-correlation energy: -1090.20388694179428
GAPW| Exc from hard and soft atomic rho1: -401.26787893899166
GAPW| local Eh = 1 center integrals: 49.04938287384230
Total energy: -8424.78241693597556
outer SCF iter = 4 RMS gradient = 0.29E-04 energy = -8424.7824169360
outer SCF loop converged in 4 iterations or 63 steps
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.310353 0.689647
2 Na 1 8.618819 0.381181
3 Na 1 8.343805 0.656195
4 Na 1 8.782927 0.217073
5 Na 1 8.485909 0.514091
6 Na 1 8.500067 0.499933
7 Na 1 8.501490 0.498510
8 Na 1 8.467806 0.532194
9 Na 1 8.603409 0.396591
10 Na 1 8.680165 0.319835
11 Na 1 8.353301 0.646699
12 Na 1 8.332534 0.667466
13 Na 1 8.729126 0.270874
14 Na 1 8.265636 0.734364
15 Na 1 8.317751 0.682249
16 Na 1 8.962564 0.037436
17 Na 1 8.485907 0.514093
18 Na 1 8.462459 0.537541
19 Na 1 8.618937 0.381063
20 Na 1 8.361235 0.638765
21 Na 1 8.447176 0.552824
22 Na 1 8.288290 0.711710
23 Na 1 8.547639 0.452361
24 Na 1 8.572340 0.427660
25 Na 1 8.666088 0.333912
26 Na 1 8.413397 0.586603
27 Na 1 8.298712 0.701288
28 Na 1 8.790497 0.209503
29 Na 1 8.400270 0.599730
30 Na 1 8.432431 0.567569
31 Na 1 8.486855 0.513145
32 Na 1 8.407511 0.592489
33 Na 1 8.272834 0.727166
34 Na 1 8.763505 0.236495
35 Na 1 8.437862 0.562138
36 Na 1 8.483385 0.516615
37 Na 1 8.495029 0.504971
38 Na 1 8.527653 0.472347
39 Na 1 8.462853 0.537147
40 Na 1 8.585989 0.414011
41 Na 1 8.251739 0.748261
42 Na 1 8.577146 0.422854
43 Na 1 8.485680 0.514320
44 Na 1 8.484268 0.515732
45 Na 1 8.354141 0.645859
46 Na 1 8.514068 0.485932
47 Na 1 8.810066 0.189934
48 Na 1 8.549908 0.450092
49 Na 1 8.380055 0.619945
50 Na 1 8.496401 0.503599
51 Na 1 8.386289 0.613711
52 Na 1 8.386834 0.613166
53 Na 1 8.423882 0.576118
54 Na 1 8.506291 0.493709
55 Na 1 8.914669 0.085331
56 Na 1 8.720591 0.279409
57 Na 1 8.495438 0.504562
58 Na 1 8.784419 0.215581
59 Na 1 8.682746 0.317254
60 Na 1 8.420585 0.579415
61 Na 1 8.395252 0.604748
62 Na 1 8.416964 0.583036
63 Na 1 8.477072 0.522928
64 Na 1 8.427856 0.572144
65 Na 1 8.448161 0.551839
66 Na 1 8.445178 0.554822
67 Na 1 8.865702 0.134298
68 Na 1 8.605199 0.394801
69 Na 1 8.373118 0.626882
70 Na 1 8.591904 0.408096
71 Na 1 8.583918 0.416082
72 Na 1 8.531218 0.468782
73 Na 1 8.404193 0.595807
74 Na 1 8.426941 0.573059
75 Na 1 8.387006 0.612994
76 Na 1 8.369924 0.630076
77 Na 1 8.407823 0.592177
78 Na 1 8.323511 0.676489
79 Na 1 8.389326 0.610674
80 Na 1 8.639945 0.360055
81 Na 1 8.503741 0.496259
82 Na 1 8.533222 0.466778
83 Na 1 8.440240 0.559760
84 Na 1 8.304240 0.695760
85 Na 1 8.879916 0.120084
86 Na 1 8.599939 0.400061
87 Na 1 8.604088 0.395912
88 Na 1 8.304425 0.695575
89 Na 1 8.374435 0.625565
90 Na 1 8.326651 0.673349
91 Na 1 8.608779 0.391221
92 Na 1 8.347168 0.652832
93 Na 1 8.528958 0.471042
94 Na 1 8.601540 0.398460
95 Na 1 8.766391 0.233609
96 Na 1 8.230318 0.769682
97 Na 1 8.661983 0.338017
98 Na 1 8.458099 0.541901
99 Na 1 8.373311 0.626689
100 Na 1 8.509742 0.490258
101 Na 1 8.503722 0.496278
102 Na 1 8.380964 0.619036
103 Na 1 8.318133 0.681867
104 Na 1 8.794962 0.205038
105 Na 1 8.506682 0.493318
106 Na 1 8.235691 0.764309
107 Na 1 8.624438 0.375562
108 Na 1 8.398165 0.601835
109 Na 1 8.432422 0.567578
110 Na 1 8.370307 0.629693
111 Na 1 8.423524 0.576476
112 Na 1 8.621818 0.378182
113 Na 1 8.502986 0.497014
114 Na 1 8.632077 0.367923
115 Na 1 8.532809 0.467191
116 Na 1 8.338060 0.661940
117 P 2 4.431860 0.568140
118 O 3 6.450596 -0.450596
119 O 3 6.560935 -0.560935
120 O 3 6.332238 -0.332238
121 O 3 6.669543 -0.669543
122 P 2 4.505835 0.494165
123 O 3 6.578729 -0.578729
124 O 3 6.339569 -0.339569
125 O 3 6.870425 -0.870425
126 P 2 4.374997 0.625003
127 O 3 6.491859 -0.491859
128 O 3 6.671107 -0.671107
129 O 3 6.283573 -0.283573
130 O 3 6.334646 -0.334646
131 P 2 4.365567 0.634433
132 O 3 6.370488 -0.370488
133 O 3 6.143124 -0.143124
134 O 3 6.236355 -0.236355
135 P 2 4.460680 0.539320
136 O 3 6.559822 -0.559822
137 O 3 6.453906 -0.453906
138 O 3 6.375218 -0.375218
139 O 3 6.484881 -0.484881
140 P 2 4.360320 0.639680
141 O 3 6.483752 -0.483752
142 O 3 6.119463 -0.119463
143 O 3 6.146135 -0.146135
144 P 2 4.489528 0.510472
145 O 3 6.770908 -0.770908
146 O 3 6.624061 -0.624061
147 O 3 6.401660 -0.401660
148 O 3 6.454138 -0.454138
149 P 2 4.621180 0.378820
150 O 3 6.649308 -0.649308
151 O 3 6.327384 -0.327384
152 O 3 6.247752 -0.247752
153 P 2 4.349279 0.650721
154 O 3 6.867980 -0.867980
155 O 3 6.393091 -0.393091
156 O 3 6.237813 -0.237813
157 O 3 6.464964 -0.464964
158 P 2 4.668621 0.331379
159 O 3 6.505291 -0.505291
160 O 3 6.226603 -0.226603
161 O 3 6.713555 -0.713555
162 P 2 4.346767 0.653233
163 O 3 6.673018 -0.673018
164 O 3 6.567965 -0.567965
165 O 3 6.301534 -0.301534
166 O 3 6.531874 -0.531874
167 P 2 4.281853 0.718147
168 O 3 6.344323 -0.344323
169 O 3 6.152860 -0.152860
170 O 3 6.202319 -0.202319
171 P 2 4.359108 0.640892
172 O 3 6.540014 -0.540014
173 O 3 6.743560 -0.743560
174 O 3 6.441819 -0.441819
175 O 3 6.636151 -0.636151
176 P 2 4.532087 0.467913
177 O 3 6.559582 -0.559582
178 O 3 6.563030 -0.563030
179 O 3 6.629566 -0.629566
180 P 2 4.258963 0.741037
181 O 3 6.300289 -0.300289
182 O 3 6.761481 -0.761481
183 O 3 6.274315 -0.274315
184 O 3 6.746031 -0.746031
185 P 2 4.544571 0.455429
186 O 3 6.532144 -0.532144
187 O 3 6.175134 -0.175134
188 O 3 6.321956 -0.321956
189 P 2 4.352079 0.647921
190 O 3 6.560105 -0.560105
191 O 3 6.475984 -0.475984
192 O 3 6.333555 -0.333555
193 O 3 6.548970 -0.548970
194 P 2 4.274110 0.725890
195 O 3 6.342383 -0.342383
196 O 3 6.483557 -0.483557
197 O 3 6.789115 -0.789115
198 P 2 4.316280 0.683720
199 O 3 6.390977 -0.390977
200 O 3 6.577295 -0.577295
201 O 3 6.298946 -0.298946
202 O 3 6.468573 -0.468573
203 P 2 4.461407 0.538593
204 O 3 6.246502 -0.246502
205 O 3 6.523079 -0.523079
206 O 3 6.453596 -0.453596
207 P 2 4.283550 0.716450
208 O 3 6.393905 -0.393905
209 O 3 6.634078 -0.634078
210 O 3 6.187230 -0.187230
211 O 3 6.637682 -0.637682
212 P 2 4.434368 0.565632
213 O 3 6.459276 -0.459276
214 O 3 6.359692 -0.359692
215 O 3 6.510245 -0.510245
216 P 2 4.428467 0.571533
217 O 3 6.560891 -0.560891
218 O 3 6.388556 -0.388556
219 O 3 6.212882 -0.212882
220 O 3 6.250613 -0.250613
221 P 2 4.558350 0.441650
222 O 3 6.587536 -0.587536
223 O 3 6.253452 -0.253452
224 O 3 6.590778 -0.590778
225 P 2 4.878631 0.121369
226 S 4 6.092960 -0.092960
227 P 2 4.856357 0.143643
228 S 4 6.389070 -0.389070
229 S 4 6.280524 -0.280524
230 S 4 6.485172 -0.485172
231 S 4 6.466774 -0.466774
232 S 4 6.224874 -0.224874
233 S 4 6.236496 -0.236496
234 P 2 4.707734 0.292266
235 S 4 6.270023 -0.270023
236 P 2 4.856170 0.143830
237 S 4 6.228186 -0.228186
238 S 4 6.245566 -0.245566
239 S 4 5.979069 0.020931
240 S 4 6.346534 -0.346534
241 S 4 6.393771 -0.393771
242 S 4 6.369448 -0.369448
243 P 2 4.835852 0.164148
244 S 4 6.059671 -0.059671
245 P 2 4.850982 0.149018
246 S 4 6.563563 -0.563563
247 S 4 6.534125 -0.534125
248 S 4 6.194309 -0.194309
249 S 4 6.483686 -0.483686
250 S 4 6.490391 -0.490391
251 S 4 6.297382 -0.297382
252 P 2 4.898232 0.101768
253 S 4 6.203951 -0.203951
254 P 2 4.823958 0.176042
255 S 4 6.346766 -0.346766
256 S 4 6.176511 -0.176511
257 S 4 6.446145 -0.446145
258 S 4 6.408900 -0.408900
259 S 4 6.301444 -0.301444
260 S 4 6.164604 -0.164604
261 P 2 4.884914 0.115086
262 S 4 6.360798 -0.360798
263 P 2 4.882214 0.117786
264 S 4 6.107725 -0.107725
265 S 4 6.368004 -0.368004
266 S 4 6.248924 -0.248924
267 S 4 6.311673 -0.311673
268 S 4 6.219827 -0.219827
269 S 4 6.013532 -0.013532
270 P 2 4.796398 0.203602
271 S 4 6.108728 -0.108728
272 P 2 4.858632 0.141368
273 S 4 6.323521 -0.323521
274 S 4 6.293510 -0.293510
275 S 4 6.253628 -0.253628
276 S 4 6.475291 -0.475291
277 S 4 6.417813 -0.417813
278 S 4 6.552577 -0.552577
279 P 2 4.854663 0.145337
280 S 4 6.301318 -0.301318
281 P 2 4.827935 0.172065
282 S 4 6.444566 -0.444566
283 S 4 6.419987 -0.419987
284 S 4 6.206557 -0.206557
285 S 4 6.593195 -0.593195
286 S 4 6.368856 -0.368856
287 S 4 6.397951 -0.397951
288 P 2 4.933002 0.066998
289 S 4 6.210702 -0.210702
290 P 2 4.946683 0.053317
291 S 4 6.142396 -0.142396
292 S 4 6.451158 -0.451158
293 S 4 5.993597 0.006403
294 S 4 6.188808 -0.188808
295 S 4 6.118061 -0.118061
296 S 4 6.362683 -0.362683
297 P 2 4.905046 0.094954
298 S 4 6.137895 -0.137895
299 P 2 4.818212 0.181788
300 S 4 6.409766 -0.409766
301 S 4 6.290959 -0.290959
302 S 4 6.594952 -0.594952
303 S 4 6.340784 -0.340784
304 S 4 6.303918 -0.303918
305 S 4 6.410144 -0.410144
306 P 2 4.799827 0.200173
307 S 4 6.161576 -0.161576
308 P 2 4.880841 0.119159
309 S 4 6.404192 -0.404192
310 S 4 6.446705 -0.446705
311 S 4 6.404235 -0.404235
312 S 4 6.482721 -0.482721
313 S 4 6.352580 -0.352580
314 S 4 6.156880 -0.156880
315 P 2 4.749097 0.250903
316 S 4 6.298983 -0.298983
317 P 2 4.741610 0.258390
318 S 4 6.369358 -0.369358
319 S 4 6.435632 -0.435632
320 S 4 6.395618 -0.395618
321 S 4 6.282576 -0.282576
322 S 4 6.388543 -0.388543
323 S 4 6.464280 -0.464280
324 P 2 4.799877 0.200123
325 S 4 6.176208 -0.176208
326 P 2 4.774921 0.225079
327 S 4 6.408292 -0.408292
328 S 4 6.612557 -0.612557
329 S 4 6.409865 -0.409865
330 S 4 6.504846 -0.504846
331 S 4 6.367395 -0.367395
332 S 4 6.388215 -0.388215
333 P 2 4.904860 0.095140
334 S 4 6.120767 -0.120767
335 P 2 4.903945 0.096055
336 S 4 6.269118 -0.269118
337 S 4 6.442836 -0.442836
338 S 4 6.388160 -0.388160
339 S 4 6.001327 -0.001327
340 S 4 6.523603 -0.523603
341 S 4 6.369375 -0.369375
342 P 2 4.907315 0.092685
343 S 4 6.114668 -0.114668
344 P 2 4.796317 0.203683
345 S 4 6.307524 -0.307524
346 S 4 6.326868 -0.326868
347 S 4 6.462859 -0.462859
348 S 4 6.275886 -0.275886
349 S 4 6.380703 -0.380703
350 S 4 6.464141 -0.464141
351 P 2 4.742396 0.257604
352 S 4 6.031927 -0.031927
353 P 2 4.939281 0.060719
354 S 4 6.283752 -0.283752
355 S 4 6.518160 -0.518160
356 S 4 6.337546 -0.337546
357 S 4 6.382430 -0.382430
358 S 4 6.368278 -0.368278
359 S 4 6.581821 -0.581821
360 P 2 4.807575 0.192425
361 S 4 6.106304 -0.106304
362 P 2 4.851703 0.148297
363 S 4 6.082126 -0.082126
364 S 4 6.345837 -0.345837
365 S 4 6.641275 -0.641275
366 S 4 6.276732 -0.276732
367 S 4 6.476011 -0.476011
368 S 4 6.341177 -0.341177
369 P 2 4.875043 0.124957
370 S 4 6.217079 -0.217079
371 P 2 4.863667 0.136333
372 S 4 6.349035 -0.349035
373 S 4 6.427075 -0.427075
374 S 4 6.252983 -0.252983
375 S 4 6.402346 -0.402346
376 S 4 6.481124 -0.481124
377 S 4 6.467279 -0.467279
# Total charge 2552.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.727 -0.727
2 Na 1 9.000 9.570 -0.570
3 Na 1 9.000 9.335 -0.335
4 Na 1 9.000 9.591 -0.591
5 Na 1 9.000 9.630 -0.630
6 Na 1 9.000 9.597 -0.597
7 Na 1 9.000 9.665 -0.665
8 Na 1 9.000 9.139 -0.139
9 Na 1 9.000 9.399 -0.399
10 Na 1 9.000 9.143 -0.143
11 Na 1 9.000 9.747 -0.747
12 Na 1 9.000 10.042 -1.042
13 Na 1 9.000 9.021 -0.021
14 Na 1 9.000 9.441 -0.441
15 Na 1 9.000 10.024 -1.024
16 Na 1 9.000 9.050 -0.050
17 Na 1 9.000 10.083 -1.083
18 Na 1 9.000 9.205 -0.205
19 Na 1 9.000 9.543 -0.543
20 Na 1 9.000 9.803 -0.803
21 Na 1 9.000 9.592 -0.592
22 Na 1 9.000 9.376 -0.376
23 Na 1 9.000 9.237 -0.237
24 Na 1 9.000 9.637 -0.637
25 Na 1 9.000 9.547 -0.547
26 Na 1 9.000 10.607 -1.607
27 Na 1 9.000 9.928 -0.928
28 Na 1 9.000 9.836 -0.836
29 Na 1 9.000 9.514 -0.514
30 Na 1 9.000 9.695 -0.695
31 Na 1 9.000 9.716 -0.716
32 Na 1 9.000 9.179 -0.179
33 Na 1 9.000 9.464 -0.464
34 Na 1 9.000 9.327 -0.327
35 Na 1 9.000 9.280 -0.280
36 Na 1 9.000 9.962 -0.962
37 Na 1 9.000 9.730 -0.730
38 Na 1 9.000 9.240 -0.240
39 Na 1 9.000 9.456 -0.456
40 Na 1 9.000 9.446 -0.446
41 Na 1 9.000 9.580 -0.580
42 Na 1 9.000 9.559 -0.559
43 Na 1 9.000 9.391 -0.391
44 Na 1 9.000 9.757 -0.757
45 Na 1 9.000 9.791 -0.791
46 Na 1 9.000 9.332 -0.332
47 Na 1 9.000 9.230 -0.230
48 Na 1 9.000 9.616 -0.616
49 Na 1 9.000 10.207 -1.207
50 Na 1 9.000 9.511 -0.511
51 Na 1 9.000 9.675 -0.675
52 Na 1 9.000 9.794 -0.794
53 Na 1 9.000 10.256 -1.256
54 Na 1 9.000 9.447 -0.447
55 Na 1 9.000 9.153 -0.153
56 Na 1 9.000 9.655 -0.655
57 Na 1 9.000 9.991 -0.991
58 Na 1 9.000 8.970 0.030
59 Na 1 9.000 9.711 -0.711
60 Na 1 9.000 9.105 -0.105
61 Na 1 9.000 9.427 -0.427
62 Na 1 9.000 9.363 -0.363
63 Na 1 9.000 9.135 -0.135
64 Na 1 9.000 9.573 -0.573
65 Na 1 9.000 10.266 -1.266
66 Na 1 9.000 9.275 -0.275
67 Na 1 9.000 9.289 -0.289
68 Na 1 9.000 10.238 -1.238
69 Na 1 9.000 9.688 -0.688
70 Na 1 9.000 9.380 -0.380
71 Na 1 9.000 9.110 -0.110
72 Na 1 9.000 9.307 -0.307
73 Na 1 9.000 9.606 -0.606
74 Na 1 9.000 9.628 -0.628
75 Na 1 9.000 9.674 -0.674
76 Na 1 9.000 9.399 -0.399
77 Na 1 9.000 9.271 -0.271
78 Na 1 9.000 9.654 -0.654
79 Na 1 9.000 9.349 -0.349
80 Na 1 9.000 9.413 -0.413
81 Na 1 9.000 9.403 -0.403
82 Na 1 9.000 9.848 -0.848
83 Na 1 9.000 9.374 -0.374
84 Na 1 9.000 9.469 -0.469
85 Na 1 9.000 9.117 -0.117
86 Na 1 9.000 9.310 -0.310
87 Na 1 9.000 9.303 -0.303
88 Na 1 9.000 9.636 -0.636
89 Na 1 9.000 9.865 -0.865
90 Na 1 9.000 9.262 -0.262
91 Na 1 9.000 9.118 -0.118
92 Na 1 9.000 9.706 -0.706
93 Na 1 9.000 9.734 -0.734
94 Na 1 9.000 9.581 -0.581
95 Na 1 9.000 9.285 -0.285
96 Na 1 9.000 9.213 -0.213
97 Na 1 9.000 9.700 -0.700
98 Na 1 9.000 9.450 -0.450
99 Na 1 9.000 9.465 -0.465
100 Na 1 9.000 9.463 -0.463
101 Na 1 9.000 9.499 -0.499
102 Na 1 9.000 9.185 -0.185
103 Na 1 9.000 9.856 -0.856
104 Na 1 9.000 9.237 -0.237
105 Na 1 9.000 9.783 -0.783
106 Na 1 9.000 9.729 -0.729
107 Na 1 9.000 9.462 -0.462
108 Na 1 9.000 9.336 -0.336
109 Na 1 9.000 9.265 -0.265
110 Na 1 9.000 9.807 -0.807
111 Na 1 9.000 9.866 -0.866
112 Na 1 9.000 9.382 -0.382
113 Na 1 9.000 9.166 -0.166
114 Na 1 9.000 9.071 -0.071
115 Na 1 9.000 9.867 -0.867
116 Na 1 9.000 9.762 -0.762
117 P 2 5.000 3.215 1.785
118 O 3 6.000 6.443 -0.443
119 O 3 6.000 6.336 -0.336
120 O 3 6.000 6.720 -0.720
121 O 3 6.000 6.268 -0.268
122 P 2 5.000 3.251 1.749
123 O 3 6.000 6.326 -0.326
124 O 3 6.000 6.343 -0.343
125 O 3 6.000 6.167 -0.167
126 P 2 5.000 3.245 1.755
127 O 3 6.000 6.354 -0.354
128 O 3 6.000 6.271 -0.271
129 O 3 6.000 6.757 -0.757
130 O 3 6.000 6.728 -0.728
131 P 2 5.000 3.300 1.700
132 O 3 6.000 6.430 -0.430
133 O 3 6.000 6.478 -0.478
134 O 3 6.000 6.488 -0.488
135 P 2 5.000 3.282 1.718
136 O 3 6.000 6.458 -0.458
137 O 3 6.000 6.709 -0.709
138 O 3 6.000 6.595 -0.595
139 O 3 6.000 6.226 -0.226
140 P 2 5.000 3.400 1.600
141 O 3 6.000 6.505 -0.505
142 O 3 6.000 6.362 -0.362
143 O 3 6.000 6.531 -0.531
144 P 2 5.000 3.259 1.741
145 O 3 6.000 6.014 -0.014
146 O 3 6.000 6.368 -0.368
147 O 3 6.000 6.720 -0.720
148 O 3 6.000 6.361 -0.361
149 P 2 5.000 3.517 1.483
150 O 3 6.000 6.472 -0.472
151 O 3 6.000 6.120 -0.120
152 O 3 6.000 6.296 -0.296
153 P 2 5.000 3.204 1.796
154 O 3 6.000 5.996 0.004
155 O 3 6.000 6.492 -0.492
156 O 3 6.000 6.731 -0.731
157 O 3 6.000 6.237 -0.237
158 P 2 5.000 3.400 1.600
159 O 3 6.000 6.264 -0.264
160 O 3 6.000 6.483 -0.483
161 O 3 6.000 6.091 -0.091
162 P 2 5.000 3.190 1.810
163 O 3 6.000 6.083 -0.083
164 O 3 6.000 6.341 -0.341
165 O 3 6.000 6.768 -0.768
166 O 3 6.000 6.280 -0.280
167 P 2 5.000 3.296 1.704
168 O 3 6.000 6.415 -0.415
169 O 3 6.000 6.349 -0.349
170 O 3 6.000 6.411 -0.411
171 P 2 5.000 3.316 1.684
172 O 3 6.000 6.439 -0.439
173 O 3 6.000 6.282 -0.282
174 O 3 6.000 6.534 -0.534
175 O 3 6.000 6.310 -0.310
176 P 2 5.000 3.513 1.487
177 O 3 6.000 6.268 -0.268
178 O 3 6.000 6.348 -0.348
179 O 3 6.000 6.285 -0.285
180 P 2 5.000 3.334 1.666
181 O 3 6.000 6.795 -0.795
182 O 3 6.000 6.385 -0.385
183 O 3 6.000 6.791 -0.791
184 O 3 6.000 6.479 -0.479
185 P 2 5.000 3.441 1.559
186 O 3 6.000 6.323 -0.323
187 O 3 6.000 6.394 -0.394
188 O 3 6.000 6.408 -0.408
189 P 2 5.000 3.276 1.724
190 O 3 6.000 6.275 -0.275
191 O 3 6.000 6.654 -0.654
192 O 3 6.000 6.737 -0.737
193 O 3 6.000 6.354 -0.354
194 P 2 5.000 3.254 1.746
195 O 3 6.000 6.342 -0.342
196 O 3 6.000 6.258 -0.258
197 O 3 6.000 6.245 -0.245
198 P 2 5.000 3.294 1.706
199 O 3 6.000 6.738 -0.738
200 O 3 6.000 6.380 -0.380
201 O 3 6.000 6.677 -0.677
202 O 3 6.000 6.746 -0.746
203 P 2 5.000 3.348 1.652
204 O 3 6.000 6.808 -0.808
205 O 3 6.000 6.377 -0.377
206 O 3 6.000 6.280 -0.280
207 P 2 5.000 3.310 1.690
208 O 3 6.000 6.694 -0.694
209 O 3 6.000 6.305 -0.305
210 O 3 6.000 6.735 -0.735
211 O 3 6.000 6.481 -0.481
212 P 2 5.000 3.242 1.758
213 O 3 6.000 6.579 -0.579
214 O 3 6.000 6.319 -0.319
215 O 3 6.000 6.272 -0.272
216 P 2 5.000 3.319 1.681
217 O 3 6.000 6.409 -0.409
218 O 3 6.000 6.590 -0.590
219 O 3 6.000 6.537 -0.537
220 O 3 6.000 6.469 -0.469
221 P 2 5.000 3.382 1.618
222 O 3 6.000 6.533 -0.533
223 O 3 6.000 6.501 -0.501
224 O 3 6.000 6.392 -0.392
225 P 2 5.000 4.450 0.550
226 S 4 6.000 5.907 0.093
227 P 2 5.000 4.465 0.535
228 S 4 6.000 5.552 0.448
229 S 4 6.000 5.754 0.246
230 S 4 6.000 5.791 0.209
231 S 4 6.000 5.841 0.159
232 S 4 6.000 5.796 0.204
233 S 4 6.000 5.899 0.101
234 P 2 5.000 4.417 0.583
235 S 4 6.000 5.791 0.209
236 P 2 5.000 4.414 0.586
237 S 4 6.000 5.375 0.625
238 S 4 6.000 5.787 0.213
239 S 4 6.000 5.322 0.678
240 S 4 6.000 5.534 0.466
241 S 4 6.000 5.558 0.442
242 S 4 6.000 5.780 0.220
243 P 2 5.000 4.301 0.699
244 S 4 6.000 5.770 0.230
245 P 2 5.000 4.478 0.522
246 S 4 6.000 5.517 0.483
247 S 4 6.000 5.402 0.598
248 S 4 6.000 5.926 0.074
249 S 4 6.000 5.550 0.450
250 S 4 6.000 5.713 0.287
251 S 4 6.000 5.459 0.541
252 P 2 5.000 4.402 0.598
253 S 4 6.000 5.830 0.170
254 P 2 5.000 4.474 0.526
255 S 4 6.000 5.542 0.458
256 S 4 6.000 5.949 0.051
257 S 4 6.000 5.780 0.220
258 S 4 6.000 5.670 0.330
259 S 4 6.000 5.744 0.256
260 S 4 6.000 5.795 0.205
261 P 2 5.000 4.439 0.561
262 S 4 6.000 5.492 0.508
263 P 2 5.000 4.373 0.627
264 S 4 6.000 5.787 0.213
265 S 4 6.000 5.596 0.404
266 S 4 6.000 5.624 0.376
267 S 4 6.000 5.843 0.157
268 S 4 6.000 5.690 0.310
269 S 4 6.000 5.866 0.134
270 P 2 5.000 4.402 0.598
271 S 4 6.000 5.965 0.035
272 P 2 5.000 4.409 0.591
273 S 4 6.000 5.771 0.229
274 S 4 6.000 5.789 0.211
275 S 4 6.000 5.807 0.193
276 S 4 6.000 5.774 0.226
277 S 4 6.000 5.620 0.380
278 S 4 6.000 5.670 0.330
279 P 2 5.000 4.463 0.537
280 S 4 6.000 5.622 0.378
281 P 2 5.000 4.395 0.605
282 S 4 6.000 5.568 0.432
283 S 4 6.000 5.632 0.368
284 S 4 6.000 5.469 0.531
285 S 4 6.000 5.479 0.521
286 S 4 6.000 5.651 0.349
287 S 4 6.000 5.872 0.128
288 P 2 5.000 4.235 0.765
289 S 4 6.000 5.867 0.133
290 P 2 5.000 4.526 0.474
291 S 4 6.000 5.467 0.533
292 S 4 6.000 5.585 0.415
293 S 4 6.000 5.952 0.048
294 S 4 6.000 5.911 0.089
295 S 4 6.000 5.598 0.402
296 S 4 6.000 5.650 0.350
297 P 2 5.000 4.287 0.713
298 S 4 6.000 5.611 0.389
299 P 2 5.000 4.491 0.509
300 S 4 6.000 5.555 0.445
301 S 4 6.000 5.415 0.585
302 S 4 6.000 5.471 0.529
303 S 4 6.000 5.712 0.288
304 S 4 6.000 5.981 0.019
305 S 4 6.000 5.582 0.418
306 P 2 5.000 4.507 0.493
307 S 4 6.000 5.767 0.233
308 P 2 5.000 4.434 0.566
309 S 4 6.000 5.533 0.467
310 S 4 6.000 5.761 0.239
311 S 4 6.000 5.803 0.197
312 S 4 6.000 5.491 0.509
313 S 4 6.000 5.826 0.174
314 S 4 6.000 5.910 0.090
315 P 2 5.000 4.474 0.526
316 S 4 6.000 5.617 0.383
317 P 2 5.000 4.421 0.579
318 S 4 6.000 5.644 0.356
319 S 4 6.000 5.589 0.411
320 S 4 6.000 5.396 0.604
321 S 4 6.000 5.623 0.377
322 S 4 6.000 5.526 0.474
323 S 4 6.000 5.789 0.211
324 P 2 5.000 4.412 0.588
325 S 4 6.000 5.586 0.414
326 P 2 5.000 4.411 0.589
327 S 4 6.000 5.641 0.359
328 S 4 6.000 5.511 0.489
329 S 4 6.000 5.568 0.432
330 S 4 6.000 5.335 0.665
331 S 4 6.000 5.695 0.305
332 S 4 6.000 5.681 0.319
333 P 2 5.000 4.429 0.571
334 S 4 6.000 5.814 0.186
335 P 2 5.000 4.393 0.607
336 S 4 6.000 5.651 0.349
337 S 4 6.000 5.723 0.277
338 S 4 6.000 5.540 0.460
339 S 4 6.000 5.816 0.184
340 S 4 6.000 5.493 0.507
341 S 4 6.000 5.661 0.339
342 P 2 5.000 4.469 0.531
343 S 4 6.000 5.969 0.031
344 P 2 5.000 4.513 0.487
345 S 4 6.000 5.920 0.080
346 S 4 6.000 5.791 0.209
347 S 4 6.000 5.777 0.223
348 S 4 6.000 5.734 0.266
349 S 4 6.000 5.898 0.102
350 S 4 6.000 5.818 0.182
351 P 2 5.000 4.492 0.508
352 S 4 6.000 5.703 0.297
353 P 2 5.000 4.259 0.741
354 S 4 6.000 5.822 0.178
355 S 4 6.000 5.588 0.412
356 S 4 6.000 5.549 0.451
357 S 4 6.000 5.490 0.510
358 S 4 6.000 5.571 0.429
359 S 4 6.000 5.570 0.430
360 P 2 5.000 4.470 0.530
361 S 4 6.000 5.895 0.105
362 P 2 5.000 4.508 0.492
363 S 4 6.000 5.934 0.066
364 S 4 6.000 5.535 0.465
365 S 4 6.000 5.402 0.598
366 S 4 6.000 5.974 0.026
367 S 4 6.000 5.500 0.500
368 S 4 6.000 5.332 0.668
369 P 2 5.000 4.431 0.569
370 S 4 6.000 5.754 0.246
371 P 2 5.000 4.444 0.556
372 S 4 6.000 5.696 0.304
373 S 4 6.000 5.720 0.280
374 S 4 6.000 5.846 0.154
375 S 4 6.000 5.419 0.581
376 S 4 6.000 5.642 0.358
377 S 4 6.000 5.415 0.585
Total Charge 0.000
!-----------------------------------------------------------------------------!
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.4459764594 313.5540235406
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6458.6054718654 -6145.0514691251
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999791996
Total charge density (r-space): 0.0000208004
Total Rho_soft + Rho0_soft (g-space): -0.0000015877
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -8424.782525709799302
STRESS TENSOR [GPa]
X Y Z
X 0.36350123 0.00723751 0.16456576
Y 0.00723751 -0.25995192 0.33350931
Z 0.16456576 0.33350931 0.08521064
1/3 Trace(stress tensor): 6.29199833E-02
Det(stress tensor) : -4.06535018E-02
EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
-0.47069425 0.18022550 0.47922870
0.09788321 -0.59716444 0.79612406
0.84034872 0.47814311 0.25532959
-0.53313498 0.64402935 0.54862855
-------- Informations at step = 7 ------------
Optimization Method = BFGS
Total Energy = -8424.7825257098
Internal Pressure [bar] = 629.1998334451
Real energy change = -0.7069148691
Predicted change in energy = -0.6343923456
Scaling factor = 0.7601231608
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 741.472
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.1345826123
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0908737329
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0159724725
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = 529.1998334451
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 8
--------------------------
Step is scaled; Scaling factor = 0.57479
CELL| Volume [angstrom^3]: 8341.977
CELL| Vector a [angstrom]: 20.281 0.000 0.000 |a| = 20.281
CELL| Vector b [angstrom]: 0.000 20.281 0.000 |b| = 20.281
CELL| Vector c [angstrom]: 0.000 0.000 20.281 |c| = 20.281
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
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 17561276 cutoff [a.u.] 250.00
count for grid 2: 8076102 cutoff [a.u.] 83.33
count for grid 3: 7519093 cutoff [a.u.] 27.78
count for grid 4: 2843780 cutoff [a.u.] 9.26
count for grid 5: 771069 cutoff [a.u.] 3.09
total gridlevel count : 36771320
PW_GRID| Information for grid number 1897
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 144 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 250.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -137 137 Points: 275
PW_GRID| Bounds 2 -137 137 Points: 275
PW_GRID| Bounds 3 -137 137 Points: 275
PW_GRID| Volume element (a.u.^3) 0.2707E-02 Volume (a.u.^3) 56294.4542
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 144422.7 144650 144375
PW_GRID| G-Rays 525.2 526 525
PW_GRID| Real Space Points 144422.7 151250 75625
PW_GRID| Information for grid number 1898
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 144 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 83.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -80 79 Points: 160
PW_GRID| Bounds 2 -80 79 Points: 160
PW_GRID| Bounds 3 -80 79 Points: 160
PW_GRID| Volume element (a.u.^3) 0.1374E-01 Volume (a.u.^3) 56294.4542
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 28444.4 28800 28160
PW_GRID| G-Rays 177.8 180 176
PW_GRID| Real Space Points 28444.4 51200 25600
PW_GRID| Information for grid number 1899
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 27.8
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -48 47 Points: 96
PW_GRID| Bounds 2 -48 47 Points: 96
PW_GRID| Bounds 3 -48 47 Points: 96
PW_GRID| Volume element (a.u.^3) 0.6363E-01 Volume (a.u.^3) 56294.4542
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 6144.0 6240 6048
PW_GRID| G-Rays 64.0 65 63
PW_GRID| Real Space Points 6144.0 6144 6144
PW_GRID| Information for grid number 1900
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 9.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -27 26 Points: 54
PW_GRID| Bounds 2 -27 26 Points: 54
PW_GRID| Bounds 3 -27 26 Points: 54
PW_GRID| Volume element (a.u.^3) 0.3575 Volume (a.u.^3) 56294.4542
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 1093.5 1188 1026
PW_GRID| G-Rays 20.2 22 19
PW_GRID| Real Space Points 1093.5 1350 864
PW_GRID| Information for grid number 1901
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 3.1
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -16 15 Points: 32
PW_GRID| Bounds 2 -16 15 Points: 32
PW_GRID| Bounds 3 -16 15 Points: 32
PW_GRID| Volume element (a.u.^3) 1.718 Volume (a.u.^3) 56294.4542
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 227.6 256 192
PW_GRID| G-Rays 7.1 8 6
PW_GRID| Real Space Points 227.6 288 128
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1897
RS_GRID| Bounds 1 -137 137 Points: 275
RS_GRID| Bounds 2 -137 137 Points: 275
RS_GRID| Bounds 3 -137 137 Points: 275
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 28
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 28
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 28
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 124.8 125 124
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 101.8 102 101
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 101.8 102 101
RS_GRID| Information for grid number 1898
RS_GRID| Bounds 1 -80 79 Points: 160
RS_GRID| Bounds 2 -80 79 Points: 160
RS_GRID| Bounds 3 -80 79 Points: 160
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 27
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 27
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 27
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 94.0 94 94
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 80.7 81 80
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 80.7 81 80
RS_GRID| Information for grid number 1899
RS_GRID| Bounds 1 -48 47 Points: 96
RS_GRID| Bounds 2 -48 47 Points: 96
RS_GRID| Bounds 3 -48 47 Points: 96
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 1900
RS_GRID| Bounds 1 -27 26 Points: 54
RS_GRID| Bounds 2 -27 26 Points: 54
RS_GRID| Bounds 3 -27 26 Points: 54
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 1901
RS_GRID| Bounds 1 -16 15 Points: 32
RS_GRID| Bounds 2 -16 15 Points: 32
RS_GRID| Bounds 3 -16 15 Points: 32
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 214090
Total number of matrix elements: 115522423
Average number of particle pairs: 1487
Maximum number of particle pairs: 1625
Average number of matrix element: 802240
Maximum number of matrix elements: 875733
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 71178
Percentage non-zero blocks: 99.89
Average number of blocks per CPU: 495
Maximum number of blocks per CPU: 534
Average number of matrix elements per CPU: 270285
Maximum number of matrix elements per CPU: 292167
Number of electrons: 2552
Number of occupied orbitals: 1276
Number of molecular orbitals: 1276
Number of orbital functions: 8816
Number of independent orbital functions: 8816
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
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.7139496358 313.2860503642
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6548.6172002923 -6235.3311746549
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999752731
Total charge density (r-space): 0.0000247269
Total Rho_soft + Rho0_soft (g-space): 0.0000023097
1 OT CG 0.80E-01 15.3 0.00131198 -8423.8692342377 -8.42E+03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.1815246171 313.8184753829
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6519.5766516654 -6205.7582008684
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999754141
Total charge density (r-space): 0.0000245859
Total Rho_soft + Rho0_soft (g-space): 0.0000021739
2 OT LS 0.65E-01 9.9 -8424.4650951539
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.2827509668 313.7172490332
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6524.8360227742 -6211.1187983531
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999753880
Total charge density (r-space): 0.0000246120
Total Rho_soft + Rho0_soft (g-space): 0.0000021990
3 OT CG 0.65E-01 12.4 0.00086679 -8424.4912922794 -6.22E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.1112789881 313.8887210119
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6514.4171297813 -6200.5284332829
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999754866
Total charge density (r-space): 0.0000245134
Total Rho_soft + Rho0_soft (g-space): 0.0000021021
4 OT LS 0.64E-01 9.9 -8424.7649099370
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.1140050646 313.8859949354
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6514.5584405184 -6200.6724700979
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999754851
Total charge density (r-space): 0.0000245149
Total Rho_soft + Rho0_soft (g-space): 0.0000021036
5 OT CG 0.64E-01 12.5 0.00111270 -8424.7649482771 -2.74E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.9610969032 314.0389030968
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6508.8657625817 -6194.8268837919
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756929
Total charge density (r-space): 0.0000243071
Total Rho_soft + Rho0_soft (g-space): 0.0000018972
6 OT LS 0.29E-01 11.6 -8424.6743643055
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.0473623873 313.9526376127
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6510.7858933007 -6196.8332801112
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999755768
Total charge density (r-space): 0.0000244232
Total Rho_soft + Rho0_soft (g-space): 0.0000020125
7 OT CG 0.29E-01 12.5 0.00072031 -8424.9646414088 -2.00E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.0800494246 313.9199505754
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6512.9759754685 -6199.0560492785
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756145
Total charge density (r-space): 0.0000243855
Total Rho_soft + Rho0_soft (g-space): 0.0000019744
8 OT LS 0.37E-01 10.1 -8425.0665655335
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.0886951207 313.9113048793
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6513.6989044432 -6199.7876239389
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756250
Total charge density (r-space): 0.0000243750
Total Rho_soft + Rho0_soft (g-space): 0.0000019638
9 OT CG 0.37E-01 12.5 0.00057069 -8425.0717295459 -1.07E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.1606308969 313.8393691031
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6517.9842526055 -6204.1449078554
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756469
Total charge density (r-space): 0.0000243531
Total Rho_soft + Rho0_soft (g-space): 0.0000019412
10 OT LS 0.39E-01 10.1 -8425.1432383243
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.1641446913 313.8358553087
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6518.2143032102 -6204.3784722536
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756480
Total charge density (r-space): 0.0000243520
Total Rho_soft + Rho0_soft (g-space): 0.0000019401
11 OT CG 0.39E-01 14.2 0.00038590 -8425.1434171839 -7.17E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.2105639861 313.7894360139
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6520.0738541554 -6206.2844424828
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756587
Total charge density (r-space): 0.0000243413
Total Rho_soft + Rho0_soft (g-space): 0.0000019289
12 OT LS 0.43E-01 10.2 -8425.1792117931
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.2152141675 313.7847858325
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6520.2765728941 -6206.4918114019
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756597
Total charge density (r-space): 0.0000243403
Total Rho_soft + Rho0_soft (g-space): 0.0000019278
13 OT CG 0.43E-01 12.7 0.00036856 -8425.1795399271 -3.61E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.2519480222 313.7480519778
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6520.6697462760 -6206.9217186236
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756746
Total charge density (r-space): 0.0000243254
Total Rho_soft + Rho0_soft (g-space): 0.0000019125
14 OT LS 0.51E-01 10.2 -8425.2175403516
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.2586175231 313.7413824769
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6520.7712350964 -6207.0298769423
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756771
Total charge density (r-space): 0.0000243229
Total Rho_soft + Rho0_soft (g-space): 0.0000019100
15 OT CG 0.51E-01 12.9 0.00036582 -8425.2185025297 -3.90E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.2696124429 313.7303875571
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6519.4230513572 -6205.6926881058
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756942
Total charge density (r-space): 0.0000243058
Total Rho_soft + Rho0_soft (g-space): 0.0000018928
16 OT LS 0.38E-01 11.4 -8425.2435196024
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.2666683262 313.7333316738
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6519.7216846911 -6205.9883773272
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756901
Total charge density (r-space): 0.0000243099
Total Rho_soft + Rho0_soft (g-space): 0.0000018970
17 OT CG 0.38E-01 12.9 0.00031713 -8425.2468924213 -2.84E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.2490552927 313.7509447073
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6518.0588582288 -6204.3079378281
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756934
Total charge density (r-space): 0.0000243066
Total Rho_soft + Rho0_soft (g-space): 0.0000018938
18 OT LS 0.56E-01 10.2 -8425.2752895322
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.2409108178 313.7590891822
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6517.3061141438 -6203.5470492669
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756947
Total charge density (r-space): 0.0000243053
Total Rho_soft + Rho0_soft (g-space): 0.0000018926
19 OT CG 0.56E-01 12.9 0.00027134 -8425.2788453532 -3.20E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.2097031425 313.7902968575
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6516.1218378250 -6202.3315652898
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756777
Total charge density (r-space): 0.0000243223
Total Rho_soft + Rho0_soft (g-space): 0.0000019100
20 OT LS 0.53E-01 12.1 -8425.3007908857
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.2114566992 313.7885433008
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6516.1824165250 -6202.3938975456
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756787
Total charge density (r-space): 0.0000243213
Total Rho_soft + Rho0_soft (g-space): 0.0000019089
21 OT CG 0.53E-01 12.9 0.00023084 -8425.3008700939 -2.20E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.1954020163 313.8045979837
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6516.4577120646 -6202.6531384305
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756504
Total charge density (r-space): 0.0000243496
Total Rho_soft + Rho0_soft (g-space): 0.0000019375
22 OT LS 0.48E-01 10.4 -8425.3152567212
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.1967628699 313.8032371301
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6516.4254884869 -6202.6222757038
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756529
Total charge density (r-space): 0.0000243471
Total Rho_soft + Rho0_soft (g-space): 0.0000019349
23 OT CG 0.48E-01 13.0 0.00023019 -8425.3153790953 -1.45E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.1903787309 313.8096212691
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6517.3136427741 -6203.5040458829
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756220
Total charge density (r-space): 0.0000243780
Total Rho_soft + Rho0_soft (g-space): 0.0000019659
24 OT LS 0.41E-01 10.4 -8425.3274321216
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.1911962975 313.8088037025
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6517.1743106143 -6203.3655312853
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756265
Total charge density (r-space): 0.0000243735
Total Rho_soft + Rho0_soft (g-space): 0.0000019614
25 OT CG 0.41E-01 14.7 0.00018552 -8425.3277606248 -1.24E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.1911576171 313.8088423829
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6517.5878531822 -6203.7790351863
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756130
Total charge density (r-space): 0.0000243870
Total Rho_soft + Rho0_soft (g-space): 0.0000019749
26 OT LS 0.56E-01 10.5 -8425.3378717619
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.1912937287 313.8087062713
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6517.7500901507 -6203.9414082711
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756083
Total charge density (r-space): 0.0000243917
Total Rho_soft + Rho0_soft (g-space): 0.0000019797
27 OT CG 0.56E-01 13.1 0.00016273 -8425.3385960256 -1.08E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.1900854056 313.8099145944
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6517.5038408710 -6203.6939506700
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756066
Total charge density (r-space): 0.0000243934
Total Rho_soft + Rho0_soft (g-space): 0.0000019813
28 OT LS 0.59E-01 10.7 -8425.3473436086
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.1900455388 313.8099544612
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6517.4939198561 -6203.6839897884
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756065
Total charge density (r-space): 0.0000243935
Total Rho_soft + Rho0_soft (g-space): 0.0000019814
29 OT CG 0.59E-01 14.8 0.00015137 -8425.3473671783 -8.77E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.1879726486 313.8120273514
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6516.6742420301 -6202.8622390591
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756196
Total charge density (r-space): 0.0000243804
Total Rho_soft + Rho0_soft (g-space): 0.0000019684
30 OT LS 0.55E-01 10.8 -8425.3543969306
Leaving inner SCF loop after reaching 30 steps.
Electronic density on regular grids: -2238.1879726486 313.8120273514
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6516.6742420301 -6202.8622390591
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756196
Total charge density (r-space): 0.0000243804
Total Rho_soft + Rho0_soft (g-space): 0.0000019684
Overlap energy of the core charge distribution: 0.00000200345270
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5308.56110602892204
Hartree energy: 6231.93985017172417
Exchange-correlation energy: -1090.28233712741667
GAPW| Exc from hard and soft atomic rho1: -401.53629303969353
GAPW| local Eh = 1 center integrals: 49.13428755285146
Total energy: -8425.35439693056651
outer SCF iter = 1 RMS gradient = 0.15E-03 energy = -8425.3543969306
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.1880805107 313.8119194893
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6516.7262730501 -6202.9143779421
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756187
Total charge density (r-space): 0.0000243813
Total Rho_soft + Rho0_soft (g-space): 0.0000019693
1 OT CG 0.80E-01 30.9 0.00016162 -8425.3544325478 -7.07E-03
Trace(PS): 2552.0000000006
Electronic density on regular grids: -2238.1864713145 313.8135286855
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6516.4709788558 -6202.6574745361
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756343
Total charge density (r-space): 0.0000243657
Total Rho_soft + Rho0_soft (g-space): 0.0000019537
2 OT LS 0.25E-01 10.0 -8425.3407056919
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.1879484709 313.8120515291
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6516.6321861220 -6202.8201589692
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756237
Total charge density (r-space): 0.0000243763
Total Rho_soft + Rho0_soft (g-space): 0.0000019643
3 OT CG 0.25E-01 14.1 0.00012419 -8425.3581399549 -3.71E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.1877681464 313.8122318536
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6516.5260697512 -6202.7138622670
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756306
Total charge density (r-space): 0.0000243694
Total Rho_soft + Rho0_soft (g-space): 0.0000019574
4 OT LS 0.60E-01 9.9 -8425.3616041735
Trace(PS): 2552.0000000001
Electronic density on regular grids: -2238.1874955168 313.8125044832
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6516.3907225633 -6202.5782424399
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756402
Total charge density (r-space): 0.0000243598
Total Rho_soft + Rho0_soft (g-space): 0.0000019478
5 OT CG 0.60E-01 12.6 0.00013133 -8425.3633831009 -5.24E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.1886431486 313.8113568514
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6516.2965714561 -6202.4852389446
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756602
Total charge density (r-space): 0.0000243398
Total Rho_soft + Rho0_soft (g-space): 0.0000019277
6 OT LS 0.50E-01 10.1 -8425.3680435167
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.1884006104 313.8115993896
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6516.3061693673 -6202.4945943208
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756568
Total charge density (r-space): 0.0000243432
Total Rho_soft + Rho0_soft (g-space): 0.0000019311
7 OT CG 0.50E-01 13.5 0.00013546 -8425.3682506763 -4.87E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.1936322231 313.8063677769
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6516.5014454815 -6202.6951020322
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756724
Total charge density (r-space): 0.0000243276
Total Rho_soft + Rho0_soft (g-space): 0.0000019155
8 OT LS 0.47E-01 10.8 -8425.3730461577
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.1932456501 313.8067543499
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6516.4853900917 -6202.6786600704
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756713
Total charge density (r-space): 0.0000243287
Total Rho_soft + Rho0_soft (g-space): 0.0000019166
9 OT CG 0.47E-01 14.6 0.00011668 -8425.3730728258 -4.82E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.2000233490 313.7999766510
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6516.8251205701 -6203.0251682412
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756778
Total charge density (r-space): 0.0000243222
Total Rho_soft + Rho0_soft (g-space): 0.0000019100
10 OT LS 0.38E-01 10.6 -8425.3757924902
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.1986810279 313.8013189721
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6516.7551765043 -6202.9538818556
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756766
Total charge density (r-space): 0.0000243234
Total Rho_soft + Rho0_soft (g-space): 0.0000019112
11 OT CG 0.38E-01 13.2 0.00010097 -8425.3759578196 -2.88E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.2017633494 313.7982366506
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6516.9879432634 -6203.1897309363
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756765
Total charge density (r-space): 0.0000243235
Total Rho_soft + Rho0_soft (g-space): 0.0000019113
12 OT LS 0.49E-01 10.7 -8425.3786108636
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.2027109887 313.7972890113
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6517.0609443613 -6203.2636796735
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756765
Total charge density (r-space): 0.0000243235
Total Rho_soft + Rho0_soft (g-space): 0.0000019114
13 OT CG 0.49E-01 14.9 0.00009468 -8425.3787553688 -2.80E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.1997082281 313.8002917719
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6517.1733856047 -6203.3731181615
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756712
Total charge density (r-space): 0.0000243288
Total Rho_soft + Rho0_soft (g-space): 0.0000019166
14 OT LS 0.45E-01 10.7 -8425.3810356353
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.1999026571 313.8000973429
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6517.1644436261 -6203.3643706116
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756716
Total charge density (r-space): 0.0000243284
Total Rho_soft + Rho0_soft (g-space): 0.0000019163
15 OT CG 0.45E-01 13.4 0.00008793 -8425.3810478326 -2.29E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.1916862509 313.8083137491
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6517.0419562026 -6203.2336667892
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756643
Total charge density (r-space): 0.0000243357
Total Rho_soft + Rho0_soft (g-space): 0.0000019237
16 OT LS 0.49E-01 10.7 -8425.3831687011
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.1910555029 313.8089444971
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6517.0336782416 -6203.2247580808
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756637
Total charge density (r-space): 0.0000243363
Total Rho_soft + Rho0_soft (g-space): 0.0000019243
17 OT CG 0.49E-01 15.1 0.00008526 -8425.3831799490 -2.13E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.1826528330 313.8173471670
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6516.7785970783 -6202.9612742563
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756550
Total charge density (r-space): 0.0000243450
Total Rho_soft + Rho0_soft (g-space): 0.0000019330
18 OT LS 0.46E-01 11.0 -8425.3850514760
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.1831624253 313.8168375747
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6516.7932760604 -6202.9764628301
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756556
Total charge density (r-space): 0.0000243444
Total Rho_soft + Rho0_soft (g-space): 0.0000019324
19 OT CG 0.46E-01 14.0 0.00007625 -8425.3850597570 -1.88E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.1817051559 313.8182948441
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6516.6043365019 -6202.7860660076
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756502
Total charge density (r-space): 0.0000243498
Total Rho_soft + Rho0_soft (g-space): 0.0000019378
20 OT LS 0.51E-01 11.1 -8425.3867148507
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.1815577678 313.8184422322
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6516.5846692402 -6202.7662513584
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756496
Total charge density (r-space): 0.0000243504
Total Rho_soft + Rho0_soft (g-space): 0.0000019384
21 OT CG 0.51E-01 13.6 0.00007781 -8425.3867319933 -1.67E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.1854729511 313.8145270489
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6516.4639889242 -6202.6494862298
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756455
Total charge density (r-space): 0.0000243545
Total Rho_soft + Rho0_soft (g-space): 0.0000019425
22 OT LS 0.45E-01 12.6 -8425.3882477820
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.1850039420 313.8149960580
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6516.4758779531 -6202.6609062491
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756460
Total charge density (r-space): 0.0000243540
Total Rho_soft + Rho0_soft (g-space): 0.0000019420
23 OT CG 0.45E-01 13.7 0.00006579 -8425.3882737946 -1.54E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.1891570652 313.8108429348
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6516.5015539857 -6202.6907354053
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756456
Total charge density (r-space): 0.0000243544
Total Rho_soft + Rho0_soft (g-space): 0.0000019424
24 OT LS 0.45E-01 10.9 -8425.3893806648
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.1891745993 313.8108254007
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6516.5016999096 -6202.6908988633
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756456
Total charge density (r-space): 0.0000243544
Total Rho_soft + Rho0_soft (g-space): 0.0000019424
25 OT CG 0.45E-01 13.9 0.00005851 -8425.3893806832 -1.11E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.1918388628 313.8081611372
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6516.6204945837 -6202.8123577992
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756473
Total charge density (r-space): 0.0000243527
Total Rho_soft + Rho0_soft (g-space): 0.0000019407
26 OT LS 0.44E-01 12.6 -8425.3902204502
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.1917340681 313.8082659319
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6516.6156044196 -6202.8073628404
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756472
Total charge density (r-space): 0.0000243528
Total Rho_soft + Rho0_soft (g-space): 0.0000019408
27 OT CG 0.44E-01 13.8 0.00004970 -8425.3902218173 -8.41E-04
*** SCF run converged in 27 steps ***
Electronic density on regular grids: -2238.1917340681 313.8082659319
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6516.6156044196 -6202.8073628404
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756472
Total charge density (r-space): 0.0000243528
Total Rho_soft + Rho0_soft (g-space): 0.0000019408
Overlap energy of the core charge distribution: 0.00000200345270
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5308.47621462989446
Hartree energy: 6231.99515019127830
Exchange-correlation energy: -1090.29424410889851
GAPW| Exc from hard and soft atomic rho1: -401.53241287504585
GAPW| local Eh = 1 center integrals: 49.13608086239586
Total energy: -8425.39022181732980
outer SCF iter = 2 RMS gradient = 0.50E-04 energy = -8425.3902218173
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.1921227170 313.8078772830
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6516.7411590313 -6202.9333060981
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756502
Total charge density (r-space): 0.0000243498
Total Rho_soft + Rho0_soft (g-space): 0.0000019377
1 OT CG 0.80E-01 33.8 0.00004316 -8425.3909075933 -6.86E-04
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -2238.1921227170 313.8078772830
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6516.7411590313 -6202.9333060981
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756502
Total charge density (r-space): 0.0000243498
Total Rho_soft + Rho0_soft (g-space): 0.0000019377
Overlap energy of the core charge distribution: 0.00000200345270
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5308.48674907101667
Hartree energy: 6231.98672891029855
Exchange-correlation energy: -1090.29757552641013
GAPW| Exc from hard and soft atomic rho1: -401.53214026786964
GAPW| local Eh = 1 center integrals: 49.13634073664763
Total energy: -8425.39090759327155
outer SCF iter = 3 RMS gradient = 0.43E-04 energy = -8425.3909075933
outer SCF loop converged in 3 iterations or 58 steps
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.310861 0.689139
2 Na 1 8.634529 0.365471
3 Na 1 8.343633 0.656367
4 Na 1 8.747471 0.252529
5 Na 1 8.471249 0.528751
6 Na 1 8.482816 0.517184
7 Na 1 8.473596 0.526404
8 Na 1 8.432242 0.567758
9 Na 1 8.587709 0.412291
10 Na 1 8.679284 0.320716
11 Na 1 8.338650 0.661350
12 Na 1 8.311537 0.688463
13 Na 1 8.711854 0.288146
14 Na 1 8.270825 0.729175
15 Na 1 8.319207 0.680793
16 Na 1 8.915131 0.084869
17 Na 1 8.462892 0.537108
18 Na 1 8.439974 0.560026
19 Na 1 8.603713 0.396287
20 Na 1 8.376594 0.623406
21 Na 1 8.429660 0.570340
22 Na 1 8.255178 0.744822
23 Na 1 8.471501 0.528499
24 Na 1 8.550493 0.449507
25 Na 1 8.671299 0.328701
26 Na 1 8.385252 0.614748
27 Na 1 8.292953 0.707047
28 Na 1 8.774942 0.225058
29 Na 1 8.398033 0.601967
30 Na 1 8.412811 0.587189
31 Na 1 8.462335 0.537665
32 Na 1 8.398896 0.601104
33 Na 1 8.260590 0.739410
34 Na 1 8.748695 0.251305
35 Na 1 8.440800 0.559200
36 Na 1 8.464653 0.535347
37 Na 1 8.488019 0.511981
38 Na 1 8.488376 0.511624
39 Na 1 8.437201 0.562799
40 Na 1 8.587088 0.412912
41 Na 1 8.252822 0.747178
42 Na 1 8.545342 0.454658
43 Na 1 8.484393 0.515607
44 Na 1 8.456136 0.543864
45 Na 1 8.340858 0.659142
46 Na 1 8.496721 0.503279
47 Na 1 8.786876 0.213124
48 Na 1 8.552206 0.447794
49 Na 1 8.346998 0.653002
50 Na 1 8.477101 0.522899
51 Na 1 8.379102 0.620898
52 Na 1 8.362236 0.637764
53 Na 1 8.408552 0.591448
54 Na 1 8.460274 0.539726
55 Na 1 8.920921 0.079079
56 Na 1 8.695180 0.304820
57 Na 1 8.456396 0.543604
58 Na 1 8.731744 0.268256
59 Na 1 8.688687 0.311313
60 Na 1 8.446612 0.553388
61 Na 1 8.384412 0.615588
62 Na 1 8.424191 0.575809
63 Na 1 8.452263 0.547737
64 Na 1 8.399552 0.600448
65 Na 1 8.450389 0.549611
66 Na 1 8.417484 0.582516
67 Na 1 8.851418 0.148582
68 Na 1 8.578424 0.421576
69 Na 1 8.381302 0.618698
70 Na 1 8.555572 0.444428
71 Na 1 8.570606 0.429394
72 Na 1 8.520176 0.479824
73 Na 1 8.409632 0.590368
74 Na 1 8.402699 0.597301
75 Na 1 8.372198 0.627802
76 Na 1 8.353853 0.646147
77 Na 1 8.402598 0.597402
78 Na 1 8.315317 0.684683
79 Na 1 8.382853 0.617147
80 Na 1 8.629037 0.370963
81 Na 1 8.485796 0.514204
82 Na 1 8.511139 0.488861
83 Na 1 8.403706 0.596294
84 Na 1 8.251908 0.748092
85 Na 1 8.812058 0.187942
86 Na 1 8.590470 0.409530
87 Na 1 8.572182 0.427818
88 Na 1 8.294450 0.705550
89 Na 1 8.365096 0.634904
90 Na 1 8.314246 0.685754
91 Na 1 8.541549 0.458451
92 Na 1 8.344723 0.655277
93 Na 1 8.520693 0.479307
94 Na 1 8.621385 0.378615
95 Na 1 8.774664 0.225336
96 Na 1 8.235672 0.764328
97 Na 1 8.627910 0.372090
98 Na 1 8.417540 0.582460
99 Na 1 8.365155 0.634845
100 Na 1 8.476362 0.523638
101 Na 1 8.482729 0.517271
102 Na 1 8.365503 0.634497
103 Na 1 8.307706 0.692294
104 Na 1 8.724847 0.275153
105 Na 1 8.501733 0.498267
106 Na 1 8.256511 0.743489
107 Na 1 8.598326 0.401674
108 Na 1 8.389232 0.610768
109 Na 1 8.413565 0.586435
110 Na 1 8.378953 0.621047
111 Na 1 8.386780 0.613220
112 Na 1 8.578609 0.421391
113 Na 1 8.487090 0.512910
114 Na 1 8.560207 0.439793
115 Na 1 8.492874 0.507126
116 Na 1 8.308405 0.691595
117 P 2 4.458260 0.541740
118 O 3 6.463649 -0.463649
119 O 3 6.570533 -0.570533
120 O 3 6.367043 -0.367043
121 O 3 6.651837 -0.651837
122 P 2 4.567233 0.432767
123 O 3 6.528373 -0.528373
124 O 3 6.304681 -0.304681
125 O 3 6.901462 -0.901462
126 P 2 4.389719 0.610281
127 O 3 6.483987 -0.483987
128 O 3 6.683980 -0.683980
129 O 3 6.276857 -0.276857
130 O 3 6.340473 -0.340473
131 P 2 4.365882 0.634118
132 O 3 6.350708 -0.350708
133 O 3 6.132114 -0.132114
134 O 3 6.246703 -0.246703
135 P 2 4.457108 0.542892
136 O 3 6.592291 -0.592291
137 O 3 6.381566 -0.381566
138 O 3 6.422331 -0.422331
139 O 3 6.491932 -0.491932
140 P 2 4.351521 0.648479
141 O 3 6.486333 -0.486333
142 O 3 6.116951 -0.116951
143 O 3 6.144562 -0.144562
144 P 2 4.486825 0.513175
145 O 3 6.798510 -0.798510
146 O 3 6.612927 -0.612927
147 O 3 6.416200 -0.416200
148 O 3 6.443560 -0.443560
149 P 2 4.605162 0.394838
150 O 3 6.644293 -0.644293
151 O 3 6.363688 -0.363688
152 O 3 6.266876 -0.266876
153 P 2 4.383117 0.616883
154 O 3 6.921144 -0.921144
155 O 3 6.374320 -0.374320
156 O 3 6.251001 -0.251001
157 O 3 6.391294 -0.391294
158 P 2 4.697164 0.302836
159 O 3 6.497458 -0.497458
160 O 3 6.253187 -0.253187
161 O 3 6.750762 -0.750762
162 P 2 4.391143 0.608857
163 O 3 6.702744 -0.702744
164 O 3 6.489781 -0.489781
165 O 3 6.297055 -0.297055
166 O 3 6.514988 -0.514988
167 P 2 4.290107 0.709893
168 O 3 6.338148 -0.338148
169 O 3 6.178590 -0.178590
170 O 3 6.236503 -0.236503
171 P 2 4.366635 0.633365
172 O 3 6.520595 -0.520595
173 O 3 6.749938 -0.749938
174 O 3 6.472790 -0.472790
175 O 3 6.629934 -0.629934
176 P 2 4.528597 0.471403
177 O 3 6.584680 -0.584680
178 O 3 6.643685 -0.643685
179 O 3 6.739460 -0.739460
180 P 2 4.274176 0.725824
181 O 3 6.312645 -0.312645
182 O 3 6.755523 -0.755523
183 O 3 6.289760 -0.289760
184 O 3 6.733047 -0.733047
185 P 2 4.549459 0.450541
186 O 3 6.573046 -0.573046
187 O 3 6.175988 -0.175988
188 O 3 6.353587 -0.353587
189 P 2 4.338873 0.661127
190 O 3 6.584885 -0.584885
191 O 3 6.472295 -0.472295
192 O 3 6.368350 -0.368350
193 O 3 6.533396 -0.533396
194 P 2 4.328365 0.671635
195 O 3 6.298740 -0.298740
196 O 3 6.428580 -0.428580
197 O 3 6.782050 -0.782050
198 P 2 4.335956 0.664044
199 O 3 6.389594 -0.389594
200 O 3 6.567699 -0.567699
201 O 3 6.343706 -0.343706
202 O 3 6.468856 -0.468856
203 P 2 4.447192 0.552808
204 O 3 6.279405 -0.279405
205 O 3 6.520632 -0.520632
206 O 3 6.440047 -0.440047
207 P 2 4.297762 0.702238
208 O 3 6.403777 -0.403777
209 O 3 6.590891 -0.590891
210 O 3 6.202163 -0.202163
211 O 3 6.648814 -0.648814
212 P 2 4.402813 0.597187
213 O 3 6.475385 -0.475385
214 O 3 6.382050 -0.382050
215 O 3 6.570177 -0.570177
216 P 2 4.439085 0.560915
217 O 3 6.563891 -0.563891
218 O 3 6.351924 -0.351924
219 O 3 6.246593 -0.246593
220 O 3 6.250816 -0.250816
221 P 2 4.565548 0.434452
222 O 3 6.586490 -0.586490
223 O 3 6.266409 -0.266409
224 O 3 6.570571 -0.570571
225 P 2 4.884711 0.115289
226 S 4 6.109247 -0.109247
227 P 2 4.862725 0.137275
228 S 4 6.411903 -0.411903
229 S 4 6.297827 -0.297827
230 S 4 6.473736 -0.473736
231 S 4 6.473753 -0.473753
232 S 4 6.258053 -0.258053
233 S 4 6.263487 -0.263487
234 P 2 4.689172 0.310828
235 S 4 6.296901 -0.296901
236 P 2 4.852861 0.147139
237 S 4 6.230915 -0.230915
238 S 4 6.244908 -0.244908
239 S 4 5.981321 0.018679
240 S 4 6.366865 -0.366865
241 S 4 6.435310 -0.435310
242 S 4 6.389021 -0.389021
243 P 2 4.846235 0.153765
244 S 4 6.063735 -0.063735
245 P 2 4.864519 0.135481
246 S 4 6.584021 -0.584021
247 S 4 6.537457 -0.537457
248 S 4 6.182800 -0.182800
249 S 4 6.497285 -0.497285
250 S 4 6.508258 -0.508258
251 S 4 6.354965 -0.354965
252 P 2 4.908125 0.091875
253 S 4 6.185243 -0.185243
254 P 2 4.820691 0.179309
255 S 4 6.354585 -0.354585
256 S 4 6.205301 -0.205301
257 S 4 6.432143 -0.432143
258 S 4 6.412802 -0.412802
259 S 4 6.347600 -0.347600
260 S 4 6.151995 -0.151995
261 P 2 4.897180 0.102820
262 S 4 6.340581 -0.340581
263 P 2 4.882481 0.117519
264 S 4 6.110738 -0.110738
265 S 4 6.385451 -0.385451
266 S 4 6.257319 -0.257319
267 S 4 6.353203 -0.353203
268 S 4 6.226669 -0.226669
269 S 4 6.015945 -0.015945
270 P 2 4.796044 0.203956
271 S 4 6.086550 -0.086550
272 P 2 4.861760 0.138240
273 S 4 6.338877 -0.338877
274 S 4 6.298610 -0.298610
275 S 4 6.282869 -0.282869
276 S 4 6.480341 -0.480341
277 S 4 6.435613 -0.435613
278 S 4 6.569903 -0.569903
279 P 2 4.853787 0.146213
280 S 4 6.315690 -0.315690
281 P 2 4.839365 0.160635
282 S 4 6.463775 -0.463775
283 S 4 6.411412 -0.411412
284 S 4 6.218734 -0.218734
285 S 4 6.601133 -0.601133
286 S 4 6.399452 -0.399452
287 S 4 6.424671 -0.424671
288 P 2 4.943212 0.056788
289 S 4 6.225893 -0.225893
290 P 2 4.954700 0.045300
291 S 4 6.170837 -0.170837
292 S 4 6.447587 -0.447587
293 S 4 5.988525 0.011475
294 S 4 6.215795 -0.215795
295 S 4 6.147152 -0.147152
296 S 4 6.392978 -0.392978
297 P 2 4.923959 0.076041
298 S 4 6.128575 -0.128575
299 P 2 4.822249 0.177751
300 S 4 6.412738 -0.412738
301 S 4 6.286918 -0.286918
302 S 4 6.610053 -0.610053
303 S 4 6.343033 -0.343033
304 S 4 6.327666 -0.327666
305 S 4 6.429147 -0.429147
306 P 2 4.808938 0.191062
307 S 4 6.154961 -0.154961
308 P 2 4.883917 0.116083
309 S 4 6.418883 -0.418883
310 S 4 6.419651 -0.419651
311 S 4 6.424461 -0.424461
312 S 4 6.488500 -0.488500
313 S 4 6.360689 -0.360689
314 S 4 6.167609 -0.167609
315 P 2 4.746077 0.253923
316 S 4 6.269162 -0.269162
317 P 2 4.740239 0.259761
318 S 4 6.382245 -0.382245
319 S 4 6.473775 -0.473775
320 S 4 6.380790 -0.380790
321 S 4 6.299099 -0.299099
322 S 4 6.411761 -0.411761
323 S 4 6.496360 -0.496360
324 P 2 4.804672 0.195328
325 S 4 6.160317 -0.160317
326 P 2 4.796273 0.203727
327 S 4 6.403976 -0.403976
328 S 4 6.634706 -0.634706
329 S 4 6.415110 -0.415110
330 S 4 6.516620 -0.516620
331 S 4 6.390480 -0.390480
332 S 4 6.407262 -0.407262
333 P 2 4.916094 0.083906
334 S 4 6.105493 -0.105493
335 P 2 4.896039 0.103961
336 S 4 6.272462 -0.272462
337 S 4 6.458600 -0.458600
338 S 4 6.391887 -0.391887
339 S 4 6.000022 -0.000022
340 S 4 6.538788 -0.538788
341 S 4 6.375434 -0.375434
342 P 2 4.907825 0.092175
343 S 4 6.111546 -0.111546
344 P 2 4.795582 0.204418
345 S 4 6.328576 -0.328576
346 S 4 6.340708 -0.340708
347 S 4 6.483381 -0.483381
348 S 4 6.293650 -0.293650
349 S 4 6.394905 -0.394905
350 S 4 6.483698 -0.483698
351 P 2 4.738335 0.261665
352 S 4 6.022807 -0.022807
353 P 2 4.948440 0.051560
354 S 4 6.297387 -0.297387
355 S 4 6.496520 -0.496520
356 S 4 6.347738 -0.347738
357 S 4 6.376149 -0.376149
358 S 4 6.382700 -0.382700
359 S 4 6.625414 -0.625414
360 P 2 4.816598 0.183402
361 S 4 6.094481 -0.094481
362 P 2 4.839876 0.160124
363 S 4 6.089726 -0.089726
364 S 4 6.344020 -0.344020
365 S 4 6.656642 -0.656642
366 S 4 6.270589 -0.270589
367 S 4 6.511609 -0.511609
368 S 4 6.363449 -0.363449
369 P 2 4.881531 0.118469
370 S 4 6.180267 -0.180267
371 P 2 4.870990 0.129010
372 S 4 6.363162 -0.363162
373 S 4 6.421345 -0.421345
374 S 4 6.253212 -0.253212
375 S 4 6.439887 -0.439887
376 S 4 6.474407 -0.474407
377 S 4 6.484444 -0.484444
# Total charge 2552.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.747 -0.747
2 Na 1 9.000 9.521 -0.521
3 Na 1 9.000 9.358 -0.358
4 Na 1 9.000 9.630 -0.630
5 Na 1 9.000 9.685 -0.685
6 Na 1 9.000 9.644 -0.644
7 Na 1 9.000 9.630 -0.630
8 Na 1 9.000 9.177 -0.177
9 Na 1 9.000 9.430 -0.430
10 Na 1 9.000 9.143 -0.143
11 Na 1 9.000 9.725 -0.725
12 Na 1 9.000 10.000 -1.000
13 Na 1 9.000 9.051 -0.051
14 Na 1 9.000 9.474 -0.474
15 Na 1 9.000 10.041 -1.041
16 Na 1 9.000 9.038 -0.038
17 Na 1 9.000 10.061 -1.061
18 Na 1 9.000 9.247 -0.247
19 Na 1 9.000 9.615 -0.615
20 Na 1 9.000 9.853 -0.853
21 Na 1 9.000 9.613 -0.613
22 Na 1 9.000 9.354 -0.354
23 Na 1 9.000 9.228 -0.228
24 Na 1 9.000 9.585 -0.585
25 Na 1 9.000 9.527 -0.527
26 Na 1 9.000 10.554 -1.554
27 Na 1 9.000 9.916 -0.916
28 Na 1 9.000 9.874 -0.874
29 Na 1 9.000 9.534 -0.534
30 Na 1 9.000 9.695 -0.695
31 Na 1 9.000 9.796 -0.796
32 Na 1 9.000 9.164 -0.164
33 Na 1 9.000 9.492 -0.492
34 Na 1 9.000 9.383 -0.383
35 Na 1 9.000 9.360 -0.360
36 Na 1 9.000 9.988 -0.988
37 Na 1 9.000 9.731 -0.731
38 Na 1 9.000 9.275 -0.275
39 Na 1 9.000 9.559 -0.559
40 Na 1 9.000 9.444 -0.444
41 Na 1 9.000 9.529 -0.529
42 Na 1 9.000 9.670 -0.670
43 Na 1 9.000 9.404 -0.404
44 Na 1 9.000 9.841 -0.841
45 Na 1 9.000 9.828 -0.828
46 Na 1 9.000 9.388 -0.388
47 Na 1 9.000 9.212 -0.212
48 Na 1 9.000 9.637 -0.637
49 Na 1 9.000 10.242 -1.242
50 Na 1 9.000 9.503 -0.503
51 Na 1 9.000 9.703 -0.703
52 Na 1 9.000 9.773 -0.773
53 Na 1 9.000 10.253 -1.253
54 Na 1 9.000 9.370 -0.370
55 Na 1 9.000 9.165 -0.165
56 Na 1 9.000 9.653 -0.653
57 Na 1 9.000 10.023 -1.023
58 Na 1 9.000 8.977 0.023
59 Na 1 9.000 9.693 -0.693
60 Na 1 9.000 9.198 -0.198
61 Na 1 9.000 9.391 -0.391
62 Na 1 9.000 9.294 -0.294
63 Na 1 9.000 9.120 -0.120
64 Na 1 9.000 9.562 -0.562
65 Na 1 9.000 10.305 -1.305
66 Na 1 9.000 9.240 -0.240
67 Na 1 9.000 9.293 -0.293
68 Na 1 9.000 10.220 -1.220
69 Na 1 9.000 9.614 -0.614
70 Na 1 9.000 9.447 -0.447
71 Na 1 9.000 9.096 -0.096
72 Na 1 9.000 9.342 -0.342
73 Na 1 9.000 9.656 -0.656
74 Na 1 9.000 9.581 -0.581
75 Na 1 9.000 9.731 -0.731
76 Na 1 9.000 9.420 -0.420
77 Na 1 9.000 9.253 -0.253
78 Na 1 9.000 9.626 -0.626
79 Na 1 9.000 9.352 -0.352
80 Na 1 9.000 9.443 -0.443
81 Na 1 9.000 9.396 -0.396
82 Na 1 9.000 9.783 -0.783
83 Na 1 9.000 9.442 -0.442
84 Na 1 9.000 9.427 -0.427
85 Na 1 9.000 9.118 -0.118
86 Na 1 9.000 9.319 -0.319
87 Na 1 9.000 9.300 -0.300
88 Na 1 9.000 9.608 -0.608
89 Na 1 9.000 9.870 -0.870
90 Na 1 9.000 9.240 -0.240
91 Na 1 9.000 9.088 -0.088
92 Na 1 9.000 9.739 -0.739
93 Na 1 9.000 9.790 -0.790
94 Na 1 9.000 9.602 -0.602
95 Na 1 9.000 9.363 -0.363
96 Na 1 9.000 9.256 -0.256
97 Na 1 9.000 9.724 -0.724
98 Na 1 9.000 9.548 -0.548
99 Na 1 9.000 9.499 -0.499
100 Na 1 9.000 9.490 -0.490
101 Na 1 9.000 9.473 -0.473
102 Na 1 9.000 9.236 -0.236
103 Na 1 9.000 9.830 -0.830
104 Na 1 9.000 9.263 -0.263
105 Na 1 9.000 9.811 -0.811
106 Na 1 9.000 9.795 -0.795
107 Na 1 9.000 9.471 -0.471
108 Na 1 9.000 9.373 -0.373
109 Na 1 9.000 9.264 -0.264
110 Na 1 9.000 9.842 -0.842
111 Na 1 9.000 9.914 -0.914
112 Na 1 9.000 9.320 -0.320
113 Na 1 9.000 9.211 -0.211
114 Na 1 9.000 9.109 -0.109
115 Na 1 9.000 9.901 -0.901
116 Na 1 9.000 9.838 -0.838
117 P 2 5.000 3.183 1.817
118 O 3 6.000 6.384 -0.384
119 O 3 6.000 6.355 -0.355
120 O 3 6.000 6.679 -0.679
121 O 3 6.000 6.262 -0.262
122 P 2 5.000 3.276 1.724
123 O 3 6.000 6.343 -0.343
124 O 3 6.000 6.369 -0.369
125 O 3 6.000 6.155 -0.155
126 P 2 5.000 3.239 1.761
127 O 3 6.000 6.359 -0.359
128 O 3 6.000 6.304 -0.304
129 O 3 6.000 6.757 -0.757
130 O 3 6.000 6.734 -0.734
131 P 2 5.000 3.286 1.714
132 O 3 6.000 6.398 -0.398
133 O 3 6.000 6.474 -0.474
134 O 3 6.000 6.452 -0.452
135 P 2 5.000 3.273 1.727
136 O 3 6.000 6.468 -0.468
137 O 3 6.000 6.684 -0.684
138 O 3 6.000 6.631 -0.631
139 O 3 6.000 6.220 -0.220
140 P 2 5.000 3.384 1.616
141 O 3 6.000 6.550 -0.550
142 O 3 6.000 6.364 -0.364
143 O 3 6.000 6.537 -0.537
144 P 2 5.000 3.249 1.751
145 O 3 6.000 5.993 0.007
146 O 3 6.000 6.354 -0.354
147 O 3 6.000 6.712 -0.712
148 O 3 6.000 6.291 -0.291
149 P 2 5.000 3.501 1.499
150 O 3 6.000 6.424 -0.424
151 O 3 6.000 6.067 -0.067
152 O 3 6.000 6.246 -0.246
153 P 2 5.000 3.205 1.795
154 O 3 6.000 5.995 0.005
155 O 3 6.000 6.443 -0.443
156 O 3 6.000 6.744 -0.744
157 O 3 6.000 6.248 -0.248
158 P 2 5.000 3.401 1.599
159 O 3 6.000 6.205 -0.205
160 O 3 6.000 6.490 -0.490
161 O 3 6.000 6.060 -0.060
162 P 2 5.000 3.197 1.803
163 O 3 6.000 6.101 -0.101
164 O 3 6.000 6.378 -0.378
165 O 3 6.000 6.757 -0.757
166 O 3 6.000 6.261 -0.261
167 P 2 5.000 3.283 1.717
168 O 3 6.000 6.432 -0.432
169 O 3 6.000 6.361 -0.361
170 O 3 6.000 6.412 -0.412
171 P 2 5.000 3.304 1.696
172 O 3 6.000 6.403 -0.403
173 O 3 6.000 6.268 -0.268
174 O 3 6.000 6.485 -0.485
175 O 3 6.000 6.307 -0.307
176 P 2 5.000 3.500 1.500
177 O 3 6.000 6.164 -0.164
178 O 3 6.000 6.316 -0.316
179 O 3 6.000 6.294 -0.294
180 P 2 5.000 3.325 1.675
181 O 3 6.000 6.801 -0.801
182 O 3 6.000 6.408 -0.408
183 O 3 6.000 6.782 -0.782
184 O 3 6.000 6.420 -0.420
185 P 2 5.000 3.422 1.578
186 O 3 6.000 6.337 -0.337
187 O 3 6.000 6.402 -0.402
188 O 3 6.000 6.397 -0.397
189 P 2 5.000 3.264 1.736
190 O 3 6.000 6.228 -0.228
191 O 3 6.000 6.644 -0.644
192 O 3 6.000 6.715 -0.715
193 O 3 6.000 6.401 -0.401
194 P 2 5.000 3.270 1.730
195 O 3 6.000 6.340 -0.340
196 O 3 6.000 6.220 -0.220
197 O 3 6.000 6.294 -0.294
198 P 2 5.000 3.281 1.719
199 O 3 6.000 6.726 -0.726
200 O 3 6.000 6.350 -0.350
201 O 3 6.000 6.663 -0.663
202 O 3 6.000 6.752 -0.752
203 P 2 5.000 3.331 1.669
204 O 3 6.000 6.800 -0.800
205 O 3 6.000 6.317 -0.317
206 O 3 6.000 6.256 -0.256
207 P 2 5.000 3.299 1.701
208 O 3 6.000 6.651 -0.651
209 O 3 6.000 6.277 -0.277
210 O 3 6.000 6.705 -0.705
211 O 3 6.000 6.458 -0.458
212 P 2 5.000 3.229 1.771
213 O 3 6.000 6.557 -0.557
214 O 3 6.000 6.394 -0.394
215 O 3 6.000 6.327 -0.327
216 P 2 5.000 3.315 1.685
217 O 3 6.000 6.438 -0.438
218 O 3 6.000 6.585 -0.585
219 O 3 6.000 6.495 -0.495
220 O 3 6.000 6.448 -0.448
221 P 2 5.000 3.393 1.607
222 O 3 6.000 6.511 -0.511
223 O 3 6.000 6.490 -0.490
224 O 3 6.000 6.414 -0.414
225 P 2 5.000 4.448 0.552
226 S 4 6.000 5.897 0.103
227 P 2 5.000 4.464 0.536
228 S 4 6.000 5.522 0.478
229 S 4 6.000 5.762 0.238
230 S 4 6.000 5.829 0.171
231 S 4 6.000 5.853 0.147
232 S 4 6.000 5.803 0.197
233 S 4 6.000 5.937 0.063
234 P 2 5.000 4.397 0.603
235 S 4 6.000 5.798 0.202
236 P 2 5.000 4.395 0.605
237 S 4 6.000 5.306 0.694
238 S 4 6.000 5.831 0.169
239 S 4 6.000 5.327 0.673
240 S 4 6.000 5.511 0.489
241 S 4 6.000 5.559 0.441
242 S 4 6.000 5.753 0.247
243 P 2 5.000 4.275 0.725
244 S 4 6.000 5.758 0.242
245 P 2 5.000 4.469 0.531
246 S 4 6.000 5.502 0.498
247 S 4 6.000 5.388 0.612
248 S 4 6.000 5.935 0.065
249 S 4 6.000 5.476 0.524
250 S 4 6.000 5.732 0.268
251 S 4 6.000 5.450 0.550
252 P 2 5.000 4.386 0.614
253 S 4 6.000 5.855 0.145
254 P 2 5.000 4.469 0.531
255 S 4 6.000 5.539 0.461
256 S 4 6.000 5.877 0.123
257 S 4 6.000 5.823 0.177
258 S 4 6.000 5.673 0.327
259 S 4 6.000 5.679 0.321
260 S 4 6.000 5.806 0.194
261 P 2 5.000 4.445 0.555
262 S 4 6.000 5.517 0.483
263 P 2 5.000 4.356 0.644
264 S 4 6.000 5.813 0.187
265 S 4 6.000 5.584 0.416
266 S 4 6.000 5.583 0.417
267 S 4 6.000 5.829 0.171
268 S 4 6.000 5.668 0.332
269 S 4 6.000 5.861 0.139
270 P 2 5.000 4.392 0.608
271 S 4 6.000 5.951 0.049
272 P 2 5.000 4.400 0.600
273 S 4 6.000 5.747 0.253
274 S 4 6.000 5.794 0.206
275 S 4 6.000 5.802 0.198
276 S 4 6.000 5.762 0.238
277 S 4 6.000 5.622 0.378
278 S 4 6.000 5.645 0.355
279 P 2 5.000 4.464 0.536
280 S 4 6.000 5.611 0.389
281 P 2 5.000 4.384 0.616
282 S 4 6.000 5.591 0.409
283 S 4 6.000 5.615 0.385
284 S 4 6.000 5.473 0.527
285 S 4 6.000 5.429 0.571
286 S 4 6.000 5.665 0.335
287 S 4 6.000 5.890 0.110
288 P 2 5.000 4.214 0.786
289 S 4 6.000 5.850 0.150
290 P 2 5.000 4.523 0.477
291 S 4 6.000 5.462 0.538
292 S 4 6.000 5.596 0.404
293 S 4 6.000 5.960 0.040
294 S 4 6.000 5.891 0.109
295 S 4 6.000 5.624 0.376
296 S 4 6.000 5.643 0.357
297 P 2 5.000 4.285 0.715
298 S 4 6.000 5.610 0.390
299 P 2 5.000 4.487 0.513
300 S 4 6.000 5.573 0.427
301 S 4 6.000 5.435 0.565
302 S 4 6.000 5.477 0.523
303 S 4 6.000 5.718 0.282
304 S 4 6.000 5.984 0.016
305 S 4 6.000 5.596 0.404
306 P 2 5.000 4.504 0.496
307 S 4 6.000 5.731 0.269
308 P 2 5.000 4.419 0.581
309 S 4 6.000 5.468 0.532
310 S 4 6.000 5.856 0.144
311 S 4 6.000 5.739 0.261
312 S 4 6.000 5.481 0.519
313 S 4 6.000 5.828 0.172
314 S 4 6.000 5.927 0.073
315 P 2 5.000 4.477 0.523
316 S 4 6.000 5.650 0.350
317 P 2 5.000 4.424 0.576
318 S 4 6.000 5.656 0.344
319 S 4 6.000 5.566 0.434
320 S 4 6.000 5.429 0.571
321 S 4 6.000 5.597 0.403
322 S 4 6.000 5.511 0.489
323 S 4 6.000 5.750 0.250
324 P 2 5.000 4.418 0.582
325 S 4 6.000 5.589 0.411
326 P 2 5.000 4.406 0.594
327 S 4 6.000 5.652 0.348
328 S 4 6.000 5.508 0.492
329 S 4 6.000 5.559 0.441
330 S 4 6.000 5.320 0.680
331 S 4 6.000 5.619 0.381
332 S 4 6.000 5.703 0.297
333 P 2 5.000 4.426 0.574
334 S 4 6.000 5.810 0.190
335 P 2 5.000 4.389 0.611
336 S 4 6.000 5.637 0.363
337 S 4 6.000 5.685 0.315
338 S 4 6.000 5.567 0.433
339 S 4 6.000 5.792 0.208
340 S 4 6.000 5.471 0.529
341 S 4 6.000 5.654 0.346
342 P 2 5.000 4.479 0.521
343 S 4 6.000 5.987 0.013
344 P 2 5.000 4.507 0.493
345 S 4 6.000 5.949 0.051
346 S 4 6.000 5.793 0.207
347 S 4 6.000 5.737 0.263
348 S 4 6.000 5.711 0.289
349 S 4 6.000 5.916 0.084
350 S 4 6.000 5.852 0.148
351 P 2 5.000 4.488 0.512
352 S 4 6.000 5.672 0.328
353 P 2 5.000 4.244 0.756
354 S 4 6.000 5.806 0.194
355 S 4 6.000 5.605 0.395
356 S 4 6.000 5.541 0.459
357 S 4 6.000 5.464 0.536
358 S 4 6.000 5.572 0.428
359 S 4 6.000 5.543 0.457
360 P 2 5.000 4.459 0.541
361 S 4 6.000 5.910 0.090
362 P 2 5.000 4.517 0.483
363 S 4 6.000 5.944 0.056
364 S 4 6.000 5.609 0.391
365 S 4 6.000 5.378 0.622
366 S 4 6.000 6.023 -0.023
367 S 4 6.000 5.500 0.500
368 S 4 6.000 5.310 0.690
369 P 2 5.000 4.423 0.577
370 S 4 6.000 5.791 0.209
371 P 2 5.000 4.443 0.557
372 S 4 6.000 5.675 0.325
373 S 4 6.000 5.708 0.292
374 S 4 6.000 5.812 0.188
375 S 4 6.000 5.415 0.585
376 S 4 6.000 5.736 0.264
377 S 4 6.000 5.408 0.592
Total Charge 0.003
!-----------------------------------------------------------------------------!
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.1893991003 313.8106008997
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6516.6638662025 -6202.8532896496
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756533
Total charge density (r-space): 0.0000243467
Total Rho_soft + Rho0_soft (g-space): 0.0000019347
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -8425.390321509412388
STRESS TENSOR [GPa]
X Y Z
X 0.30836329 0.09589328 0.19424597
Y 0.09589328 -0.37041477 0.33955453
Z 0.19424597 0.33955453 -0.03623338
1/3 Trace(stress tensor): -3.27616226E-02
Det(stress tensor) : -4.45561215E-03
EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
-0.58230742 0.01636153 0.46766103
0.02559535 -0.59283344 0.80491825
0.84482707 0.44327958 0.29961715
-0.53442689 0.67234792 0.51218764
-------- Informations at step = 8 ------------
Optimization Method = BFGS
Total Energy = -8425.3903215094
Internal Pressure [bar] = -327.6162256225
Real energy change = -0.6077957996
Predicted change in energy = -0.5477024878
Scaling factor = 0.5747926292
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 762.716
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.1065491606
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0694975294
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0143650214
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = -427.6162256225
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 9
--------------------------
Step is scaled; Scaling factor = 0.42660
CELL| Volume [angstrom^3]: 8480.474
CELL| Vector a [angstrom]: 20.393 0.000 0.000 |a| = 20.393
CELL| Vector b [angstrom]: 0.000 20.393 0.000 |b| = 20.393
CELL| Vector c [angstrom]: 0.000 0.000 20.393 |c| = 20.393
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
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 17560640 cutoff [a.u.] 250.00
count for grid 2: 8074134 cutoff [a.u.] 83.33
count for grid 3: 7514907 cutoff [a.u.] 27.78
count for grid 4: 2840058 cutoff [a.u.] 9.26
count for grid 5: 768853 cutoff [a.u.] 3.09
total gridlevel count : 36758592
PW_GRID| Information for grid number 2138
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 144 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 250.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -137 137 Points: 275
PW_GRID| Bounds 2 -137 137 Points: 275
PW_GRID| Bounds 3 -137 137 Points: 275
PW_GRID| Volume element (a.u.^3) 0.2752E-02 Volume (a.u.^3) 57229.0748
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 144422.7 144650 144375
PW_GRID| G-Rays 525.2 526 525
PW_GRID| Real Space Points 144422.7 151250 75625
PW_GRID| Information for grid number 2139
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 144 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 83.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -80 79 Points: 160
PW_GRID| Bounds 2 -80 79 Points: 160
PW_GRID| Bounds 3 -80 79 Points: 160
PW_GRID| Volume element (a.u.^3) 0.1397E-01 Volume (a.u.^3) 57229.0748
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 28444.4 28800 28160
PW_GRID| G-Rays 177.8 180 176
PW_GRID| Real Space Points 28444.4 51200 25600
PW_GRID| Information for grid number 2140
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 27.8
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -48 47 Points: 96
PW_GRID| Bounds 2 -48 47 Points: 96
PW_GRID| Bounds 3 -48 47 Points: 96
PW_GRID| Volume element (a.u.^3) 0.6468E-01 Volume (a.u.^3) 57229.0748
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 6144.0 6240 6048
PW_GRID| G-Rays 64.0 65 63
PW_GRID| Real Space Points 6144.0 6144 6144
PW_GRID| Information for grid number 2141
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 9.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -27 26 Points: 54
PW_GRID| Bounds 2 -27 26 Points: 54
PW_GRID| Bounds 3 -27 26 Points: 54
PW_GRID| Volume element (a.u.^3) 0.3634 Volume (a.u.^3) 57229.0748
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 1093.5 1188 1026
PW_GRID| G-Rays 20.2 22 19
PW_GRID| Real Space Points 1093.5 1350 864
PW_GRID| Information for grid number 2142
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 3.1
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -16 15 Points: 32
PW_GRID| Bounds 2 -16 15 Points: 32
PW_GRID| Bounds 3 -16 15 Points: 32
PW_GRID| Volume element (a.u.^3) 1.746 Volume (a.u.^3) 57229.0748
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 227.6 256 192
PW_GRID| G-Rays 7.1 8 6
PW_GRID| Real Space Points 227.6 288 128
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 2138
RS_GRID| Bounds 1 -137 137 Points: 275
RS_GRID| Bounds 2 -137 137 Points: 275
RS_GRID| Bounds 3 -137 137 Points: 275
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 28
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 28
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 28
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 124.8 125 124
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 101.8 102 101
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 101.8 102 101
RS_GRID| Information for grid number 2139
RS_GRID| Bounds 1 -80 79 Points: 160
RS_GRID| Bounds 2 -80 79 Points: 160
RS_GRID| Bounds 3 -80 79 Points: 160
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 27
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 27
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 27
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 94.0 94 94
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 80.7 81 80
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 80.7 81 80
RS_GRID| Information for grid number 2140
RS_GRID| Bounds 1 -48 47 Points: 96
RS_GRID| Bounds 2 -48 47 Points: 96
RS_GRID| Bounds 3 -48 47 Points: 96
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 2141
RS_GRID| Bounds 1 -27 26 Points: 54
RS_GRID| Bounds 2 -27 26 Points: 54
RS_GRID| Bounds 3 -27 26 Points: 54
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 2142
RS_GRID| Bounds 1 -16 15 Points: 32
RS_GRID| Bounds 2 -16 15 Points: 32
RS_GRID| Bounds 3 -16 15 Points: 32
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 210542
Total number of matrix elements: 113609657
Average number of particle pairs: 1463
Maximum number of particle pairs: 1601
Average number of matrix element: 788956
Maximum number of matrix elements: 863309
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 71164
Percentage non-zero blocks: 99.88
Average number of blocks per CPU: 495
Maximum number of blocks per CPU: 534
Average number of matrix elements per CPU: 270224
Maximum number of matrix elements per CPU: 292167
Number of electrons: 2552
Number of occupied orbitals: 1276
Number of molecular orbitals: 1276
Number of orbital functions: 8816
Number of independent orbital functions: 8816
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
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.0340138968 313.9659861032
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6628.3055895612 -6314.3396313116
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999721464
Total charge density (r-space): 0.0000278536
Total Rho_soft + Rho0_soft (g-space): 0.0000054557
1 OT CG 0.80E-01 15.0 0.00123523 -8424.9709300083 -8.42E+03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.8290747321 314.1709252679
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6611.9413024953 -6297.7704049260
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999723014
Total charge density (r-space): 0.0000276986
Total Rho_soft + Rho0_soft (g-space): 0.0000053028
2 OT LS 0.54E-01 11.1 -8425.3346103547
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.8979760277 314.1020239723
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6616.8726399871 -6302.7706437608
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999722541
Total charge density (r-space): 0.0000277459
Total Rho_soft + Rho0_soft (g-space): 0.0000053494
3 OT CG 0.54E-01 15.4 0.00077552 -8425.4349583902 -4.64E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.8578262659 314.1421737341
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6611.5146479745 -6297.3725018730
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999723673
Total charge density (r-space): 0.0000276327
Total Rho_soft + Rho0_soft (g-space): 0.0000052366
4 OT LS 0.44E-01 11.0 -8425.5745618748
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.8668862507 314.1331137493
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6612.4265515322 -6298.2934654372
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999723458
Total charge density (r-space): 0.0000276542
Total Rho_soft + Rho0_soft (g-space): 0.0000052580
5 OT CG 0.44E-01 13.8 0.00088184 -8425.5828919634 -1.48E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.8601872953 314.1398127047
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6609.7411236577 -6295.6013384512
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999725017
Total charge density (r-space): 0.0000274983
Total Rho_soft + Rho0_soft (g-space): 0.0000051021
6 OT LS 0.29E-01 11.4 -8425.6791765551
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.8639067450 314.1360932550
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6610.3071408767 -6296.1710751717
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999724501
Total charge density (r-space): 0.0000275499
Total Rho_soft + Rho0_soft (g-space): 0.0000051537
7 OT CG 0.29E-01 15.6 0.00063203 -8425.7105991421 -1.28E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.8821962182 314.1178037818
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6611.1318814315 -6297.0141051403
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999725095
Total charge density (r-space): 0.0000274905
Total Rho_soft + Rho0_soft (g-space): 0.0000050942
8 OT LS 0.40E-01 11.3 -8425.7936001382
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.8886272671 314.1113727329
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6611.5672991787 -6297.4559539150
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999725308
Total charge density (r-space): 0.0000274692
Total Rho_soft + Rho0_soft (g-space): 0.0000050728
9 OT CG 0.40E-01 14.0 0.00045940 -8425.7997027621 -8.91E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.9131691872 314.0868308128
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6613.7975029612 -6299.7106995853
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999725632
Total charge density (r-space): 0.0000274368
Total Rho_soft + Rho0_soft (g-space): 0.0000050402
10 OT LS 0.35E-01 13.1 -8425.8404219870
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.9103087298 314.0896912702
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6613.5040662853 -6299.4144024558
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999725593
Total charge density (r-space): 0.0000274407
Total Rho_soft + Rho0_soft (g-space): 0.0000050440
11 OT CG 0.35E-01 14.0 0.00033891 -8425.8411602673 -4.15E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.9261525990 314.0738474010
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6614.9301786069 -6300.8563586395
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999725664
Total charge density (r-space): 0.0000274336
Total Rho_soft + Rho0_soft (g-space): 0.0000050368
12 OT LS 0.30E-01 11.2 -8425.8601043597
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.9240359246 314.0759640754
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6614.7178917364 -6300.6419550955
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999725655
Total charge density (r-space): 0.0000274345
Total Rho_soft + Rho0_soft (g-space): 0.0000050378
13 OT CG 0.30E-01 14.1 0.00026417 -8425.8606121018 -1.95E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.9327855221 314.0672144779
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6615.3254267369 -6301.2582396950
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999725640
Total charge density (r-space): 0.0000274360
Total Rho_soft + Rho0_soft (g-space): 0.0000050392
14 OT LS 0.45E-01 11.4 -8425.8763705048
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.9370445483 314.0629554517
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6615.6630542679 -6301.6001262532
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999725630
Total charge density (r-space): 0.0000274370
Total Rho_soft + Rho0_soft (g-space): 0.0000050401
15 OT CG 0.45E-01 15.7 0.00024289 -8425.8783544746 -1.77E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.9429374710 314.0570625290
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6615.9150102792 -6301.8579751951
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999725552
Total charge density (r-space): 0.0000274448
Total Rho_soft + Rho0_soft (g-space): 0.0000050479
16 OT LS 0.37E-01 11.5 -8425.8900477732
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.9419066959 314.0580933041
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6615.8547706328 -6301.7967047720
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999725567
Total charge density (r-space): 0.0000274433
Total Rho_soft + Rho0_soft (g-space): 0.0000050464
17 OT CG 0.37E-01 14.3 0.00020846 -8425.8906386430 -1.23E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.9395335780 314.0604664220
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6615.5051355908 -6301.4446966201
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999725486
Total charge density (r-space): 0.0000274514
Total Rho_soft + Rho0_soft (g-space): 0.0000050544
18 OT LS 0.47E-01 11.5 -8425.9015888466
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.9389045321 314.0610954679
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6615.4279017563 -6301.3668337421
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999725464
Total charge density (r-space): 0.0000274536
Total Rho_soft + Rho0_soft (g-space): 0.0000050567
19 OT CG 0.47E-01 16.2 0.00020310 -8425.9021032317 -1.15E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.9314836162 314.0685163838
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6614.8088200105 -6300.7403310925
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999725341
Total charge density (r-space): 0.0000274659
Total Rho_soft + Rho0_soft (g-space): 0.0000050690
20 OT LS 0.38E-01 11.5 -8425.9104171586
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.9328996594 314.0671003406
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6614.9130614004 -6300.8459885233
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999725366
Total charge density (r-space): 0.0000274634
Total Rho_soft + Rho0_soft (g-space): 0.0000050665
21 OT CG 0.38E-01 14.4 0.00016216 -8425.9109042424 -8.80E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.9285589981 314.0714410019
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6614.6090465093 -6300.5376329773
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999725301
Total charge density (r-space): 0.0000274699
Total Rho_soft + Rho0_soft (g-space): 0.0000050730
22 OT LS 0.42E-01 11.6 -8425.9170848269
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.9280576830 314.0719423170
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6614.5784273285 -6300.5065124821
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999725293
Total charge density (r-space): 0.0000274707
Total Rho_soft + Rho0_soft (g-space): 0.0000050738
23 OT CG 0.42E-01 16.2 0.00014546 -8425.9171518959 -6.25E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.9247532115 314.0752467885
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6614.3879923900 -6300.3127730781
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999725234
Total charge density (r-space): 0.0000274766
Total Rho_soft + Rho0_soft (g-space): 0.0000050798
24 OT LS 0.44E-01 11.6 -8425.9223528172
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.9246355488 314.0753644512
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6614.3824597242 -6300.3071227498
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999725232
Total charge density (r-space): 0.0000274768
Total Rho_soft + Rho0_soft (g-space): 0.0000050800
25 OT CG 0.44E-01 14.6 0.00012580 -8425.9223595596 -5.21E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.9218470391 314.0781529609
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6614.2567741267 -6300.1786486470
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999725188
Total charge density (r-space): 0.0000274812
Total Rho_soft + Rho0_soft (g-space): 0.0000050844
26 OT LS 0.37E-01 11.6 -8425.9256005655
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.9222598841 314.0777401159
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6614.2715845715 -6300.1938719361
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999725195
Total charge density (r-space): 0.0000274805
Total Rho_soft + Rho0_soft (g-space): 0.0000050837
27 OT CG 0.37E-01 14.6 0.00010974 -8425.9256928025 -3.33E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.9198018028 314.0801981972
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6614.1884265198 -6300.1082558056
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999725170
Total charge density (r-space): 0.0000274830
Total Rho_soft + Rho0_soft (g-space): 0.0000050863
28 OT LS 0.42E-01 13.4 -8425.9285316205
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.9194624970 314.0805375030
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6614.1793157296 -6300.0988057101
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999725166
Total charge density (r-space): 0.0000274834
Total Rho_soft + Rho0_soft (g-space): 0.0000050866
29 OT CG 0.42E-01 14.6 0.00010013 -8425.9285736733 -2.88E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.9174187773 314.0825812227
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6614.1617975251 -6300.0792437873
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999725151
Total charge density (r-space): 0.0000274849
Total Rho_soft + Rho0_soft (g-space): 0.0000050881
30 OT LS 0.40E-01 11.9 -8425.9308387009
Leaving inner SCF loop after reaching 30 steps.
Electronic density on regular grids: -2237.9174187773 314.0825812227
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6614.1617975251 -6300.0792437873
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999725151
Total charge density (r-space): 0.0000274849
Total Rho_soft + Rho0_soft (g-space): 0.0000050881
Overlap energy of the core charge distribution: 0.00000271129506
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5309.66604444256609
Hartree energy: 6230.54452071781452
Exchange-correlation energy: -1090.41914368897778
GAPW| Exc from hard and soft atomic rho1: -401.80804266503742
GAPW| local Eh = 1 center integrals: 49.25679230186928
Total energy: -8425.93083870087867
outer SCF iter = 1 RMS gradient = 0.10E-03 energy = -8425.9308387009
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.9175265395 314.0824734605
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6614.1619137744 -6300.0794677987
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999725152
Total charge density (r-space): 0.0000274848
Total Rho_soft + Rho0_soft (g-space): 0.0000050880
1 OT CG 0.80E-01 35.4 0.00008947 -8425.9308455668 -2.27E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.9193438894 314.0806561106
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6614.2427372093 -6300.1621085799
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999725189
Total charge density (r-space): 0.0000274811
Total Rho_soft + Rho0_soft (g-space): 0.0000050844
2 OT LS 0.27E-01 11.2 -8425.9272126765
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.9182432700 314.0817567300
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6614.1846881145 -6300.1029588679
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999725165
Total charge density (r-space): 0.0000274835
Total Rho_soft + Rho0_soft (g-space): 0.0000050868
3 OT CG 0.27E-01 13.8 0.00006916 -8425.9320424719 -1.20E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.9193874794 314.0806125206
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6614.2280290340 -6300.1474439949
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999725185
Total charge density (r-space): 0.0000274815
Total Rho_soft + Rho0_soft (g-space): 0.0000050848
4 OT LS 0.54E-01 11.1 -8425.9331208844
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.9205423520 314.0794576480
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6614.2760810733 -6300.1966509049
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999725205
Total charge density (r-space): 0.0000274795
Total Rho_soft + Rho0_soft (g-space): 0.0000050828
5 OT CG 0.54E-01 15.6 0.00006857 -8425.9334949784 -1.45E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.9238532708 314.0761467292
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6614.4387477362 -6300.3626284813
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999725257
Total charge density (r-space): 0.0000274743
Total Rho_soft + Rho0_soft (g-space): 0.0000050775
6 OT LS 0.47E-01 11.2 -8425.9347061570
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.9234142575 314.0765857425
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6614.4160679859 -6300.3395097184
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999725250
Total charge density (r-space): 0.0000274750
Total Rho_soft + Rho0_soft (g-space): 0.0000050782
7 OT CG 0.47E-01 14.0 0.00007286 -8425.9347347930 -1.24E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.9265221551 314.0734778449
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6614.6069502853 -6300.5334999095
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999725309
Total charge density (r-space): 0.0000274691
Total Rho_soft + Rho0_soft (g-space): 0.0000050723
8 OT LS 0.51E-01 11.3 -8425.9362499324
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.9268084409 314.0731915591
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6614.6254055021 -6300.5522414115
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999725315
Total charge density (r-space): 0.0000274685
Total Rho_soft + Rho0_soft (g-space): 0.0000050717
9 OT CG 0.51E-01 14.5 0.00006003 -8425.9362601438 -1.53E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.9275183638 314.0724816362
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6614.7147220392 -6300.6422678672
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999725358
Total charge density (r-space): 0.0000274642
Total Rho_soft + Rho0_soft (g-space): 0.0000050674
10 OT LS 0.43E-01 12.9 -8425.9371004124
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.9273996765 314.0726003235
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6614.6994062399 -6300.6268333813
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999725351
Total charge density (r-space): 0.0000274649
Total Rho_soft + Rho0_soft (g-space): 0.0000050681
11 OT CG 0.43E-01 14.4 0.00005938 -8425.9371312743 -8.71E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.9266805944 314.0733194056
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6614.6929766039 -6300.6196846604
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999725379
Total charge density (r-space): 0.0000274621
Total Rho_soft + Rho0_soft (g-space): 0.0000050652
12 OT LS 0.47E-01 11.3 -8425.9380500836
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.9266248981 314.0733751019
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6614.6930140848 -6300.6196664447
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999725382
Total charge density (r-space): 0.0000274618
Total Rho_soft + Rho0_soft (g-space): 0.0000050650
13 OT CG 0.47E-01 16.5 0.00005546 -8425.9380556079 -9.24E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.9252793058 314.0747206942
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6614.5886963643 -6300.5140031311
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999725390
Total charge density (r-space): 0.0000274610
Total Rho_soft + Rho0_soft (g-space): 0.0000050642
14 OT LS 0.44E-01 11.8 -8425.9388192312
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.9253439012 314.0746560988
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6614.5936596273 -6300.5190309896
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999725390
Total charge density (r-space): 0.0000274610
Total Rho_soft + Rho0_soft (g-space): 0.0000050642
15 OT CG 0.44E-01 14.7 0.00005135 -8425.9388213628 -7.66E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.9240446420 314.0759553580
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6614.4446191747 -6300.3686912792
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999725375
Total charge density (r-space): 0.0000274625
Total Rho_soft + Rho0_soft (g-space): 0.0000050657
16 OT LS 0.48E-01 11.8 -8425.9395351959
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.9239271021 314.0760728979
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6614.4309058590 -6300.3548604237
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999725373
Total charge density (r-space): 0.0000274627
Total Rho_soft + Rho0_soft (g-space): 0.0000050659
17 OT CG 0.48E-01 16.5 0.00005175 -8425.9395406752 -7.19E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.9226505968 314.0773494032
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6614.2988159973 -6300.2214940612
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999725328
Total charge density (r-space): 0.0000274672
Total Rho_soft + Rho0_soft (g-space): 0.0000050704
18 OT LS 0.45E-01 11.8 -8425.9402216098
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.9227250565 314.0772749435
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6614.3068038606 -6300.2295563839
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999725331
Total charge density (r-space): 0.0000274669
Total Rho_soft + Rho0_soft (g-space): 0.0000050701
19 OT CG 0.45E-01 14.9 0.00005028 -8425.9402248121 -6.84E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.9221937011 314.0778062989
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6614.3158788760 -6300.2381000501
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999725270
Total charge density (r-space): 0.0000274730
Total Rho_soft + Rho0_soft (g-space): 0.0000050763
20 OT LS 0.53E-01 11.9 -8425.9409623118
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.9221289715 314.0778710285
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6614.3185663927 -6300.2407228382
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999725259
Total charge density (r-space): 0.0000274741
Total Rho_soft + Rho0_soft (g-space): 0.0000050773
21 OT CG 0.53E-01 14.9 0.00005064 -8425.9409775419 -7.53E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.9228071238 314.0771928762
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6614.4840392092 -6300.4068738149
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999725181
Total charge density (r-space): 0.0000274819
Total Rho_soft + Rho0_soft (g-space): 0.0000050852
22 OT LS 0.42E-01 13.6 -8425.9415356752
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.9226305276 314.0773694724
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6614.4474483861 -6300.3701063940
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999725197
Total charge density (r-space): 0.0000274803
Total Rho_soft + Rho0_soft (g-space): 0.0000050835
23 OT CG 0.42E-01 15.0 0.00004324 -8425.9415792767 -6.02E-04
*** SCF run converged in 23 steps ***
Electronic density on regular grids: -2237.9226305276 314.0773694724
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6614.4474483861 -6300.3701063940
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999725197
Total charge density (r-space): 0.0000274803
Total Rho_soft + Rho0_soft (g-space): 0.0000050835
Overlap energy of the core charge distribution: 0.00000271129506
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5309.55238456860025
Hartree energy: 6230.62312645218390
Exchange-correlation energy: -1090.39820197187328
GAPW| Exc from hard and soft atomic rho1: -401.80147650631375
GAPW| local Eh = 1 center integrals: 49.25359798982085
Total energy: -8425.94157927669585
outer SCF iter = 2 RMS gradient = 0.43E-04 energy = -8425.9415792767
outer SCF loop converged in 2 iterations or 53 steps
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.316680 0.683320
2 Na 1 8.648917 0.351083
3 Na 1 8.353344 0.646656
4 Na 1 8.685495 0.314505
5 Na 1 8.465653 0.534347
6 Na 1 8.462807 0.537193
7 Na 1 8.466927 0.533073
8 Na 1 8.414720 0.585280
9 Na 1 8.576409 0.423591
10 Na 1 8.688081 0.311919
11 Na 1 8.319984 0.680016
12 Na 1 8.291164 0.708836
13 Na 1 8.696258 0.303742
14 Na 1 8.285766 0.714234
15 Na 1 8.317922 0.682078
16 Na 1 8.855088 0.144912
17 Na 1 8.450214 0.549786
18 Na 1 8.421777 0.578223
19 Na 1 8.588158 0.411842
20 Na 1 8.395944 0.604056
21 Na 1 8.413971 0.586029
22 Na 1 8.230237 0.769763
23 Na 1 8.418192 0.581808
24 Na 1 8.531789 0.468211
25 Na 1 8.665981 0.334019
26 Na 1 8.362802 0.637198
27 Na 1 8.288746 0.711254
28 Na 1 8.751452 0.248548
29 Na 1 8.386425 0.613575
30 Na 1 8.392371 0.607629
31 Na 1 8.437866 0.562134
32 Na 1 8.378117 0.621883
33 Na 1 8.255901 0.744099
34 Na 1 8.742484 0.257516
35 Na 1 8.447449 0.552551
36 Na 1 8.441905 0.558095
37 Na 1 8.491970 0.508030
38 Na 1 8.454871 0.545129
39 Na 1 8.424008 0.575992
40 Na 1 8.588796 0.411204
41 Na 1 8.258781 0.741219
42 Na 1 8.525944 0.474056
43 Na 1 8.473431 0.526569
44 Na 1 8.425541 0.574459
45 Na 1 8.332269 0.667731
46 Na 1 8.482879 0.517121
47 Na 1 8.770932 0.229068
48 Na 1 8.554911 0.445089
49 Na 1 8.325892 0.674108
50 Na 1 8.460281 0.539719
51 Na 1 8.374226 0.625774
52 Na 1 8.343901 0.656099
53 Na 1 8.389229 0.610771
54 Na 1 8.423052 0.576948
55 Na 1 8.930707 0.069293
56 Na 1 8.662184 0.337816
57 Na 1 8.426241 0.573759
58 Na 1 8.699326 0.300674
59 Na 1 8.688102 0.311898
60 Na 1 8.457736 0.542264
61 Na 1 8.380590 0.619410
62 Na 1 8.420568 0.579432
63 Na 1 8.431044 0.568956
64 Na 1 8.374084 0.625916
65 Na 1 8.452170 0.547830
66 Na 1 8.390973 0.609027
67 Na 1 8.847405 0.152595
68 Na 1 8.565704 0.434296
69 Na 1 8.397543 0.602457
70 Na 1 8.531930 0.468070
71 Na 1 8.544991 0.455009
72 Na 1 8.517393 0.482607
73 Na 1 8.400624 0.599376
74 Na 1 8.385422 0.614578
75 Na 1 8.358153 0.641847
76 Na 1 8.339875 0.660125
77 Na 1 8.394606 0.605394
78 Na 1 8.310786 0.689214
79 Na 1 8.354747 0.645253
80 Na 1 8.636771 0.363229
81 Na 1 8.471856 0.528144
82 Na 1 8.491238 0.508762
83 Na 1 8.364496 0.635504
84 Na 1 8.226329 0.773671
85 Na 1 8.743786 0.256214
86 Na 1 8.583635 0.416365
87 Na 1 8.544825 0.455175
88 Na 1 8.293195 0.706805
89 Na 1 8.345379 0.654621
90 Na 1 8.302068 0.697932
91 Na 1 8.497708 0.502292
92 Na 1 8.343070 0.656930
93 Na 1 8.504456 0.495544
94 Na 1 8.629589 0.370411
95 Na 1 8.782958 0.217042
96 Na 1 8.236682 0.763318
97 Na 1 8.611540 0.388460
98 Na 1 8.416092 0.583908
99 Na 1 8.360763 0.639237
100 Na 1 8.444745 0.555255
101 Na 1 8.466578 0.533422
102 Na 1 8.352480 0.647520
103 Na 1 8.298263 0.701737
104 Na 1 8.676269 0.323731
105 Na 1 8.491036 0.508964
106 Na 1 8.287578 0.712422
107 Na 1 8.573522 0.426478
108 Na 1 8.374740 0.625260
109 Na 1 8.399015 0.600985
110 Na 1 8.385381 0.614619
111 Na 1 8.355269 0.644731
112 Na 1 8.553038 0.446962
113 Na 1 8.470889 0.529111
114 Na 1 8.482509 0.517491
115 Na 1 8.454478 0.545522
116 Na 1 8.281340 0.718660
117 P 2 4.484668 0.515332
118 O 3 6.490257 -0.490257
119 O 3 6.558980 -0.558980
120 O 3 6.394044 -0.394044
121 O 3 6.643226 -0.643226
122 P 2 4.603143 0.396857
123 O 3 6.484926 -0.484926
124 O 3 6.347495 -0.347495
125 O 3 6.933860 -0.933860
126 P 2 4.395033 0.604967
127 O 3 6.475047 -0.475047
128 O 3 6.675452 -0.675452
129 O 3 6.266282 -0.266282
130 O 3 6.340119 -0.340119
131 P 2 4.370080 0.629920
132 O 3 6.355884 -0.355884
133 O 3 6.136091 -0.136091
134 O 3 6.262296 -0.262296
135 P 2 4.466250 0.533750
136 O 3 6.598528 -0.598528
137 O 3 6.322459 -0.322459
138 O 3 6.467764 -0.467764
139 O 3 6.498927 -0.498927
140 P 2 4.353048 0.646952
141 O 3 6.481439 -0.481439
142 O 3 6.129621 -0.129621
143 O 3 6.147285 -0.147285
144 P 2 4.493405 0.506595
145 O 3 6.808721 -0.808721
146 O 3 6.571433 -0.571433
147 O 3 6.436014 -0.436014
148 O 3 6.452476 -0.452476
149 P 2 4.623083 0.376917
150 O 3 6.630513 -0.630513
151 O 3 6.388053 -0.388053
152 O 3 6.292233 -0.292233
153 P 2 4.380454 0.619546
154 O 3 6.951659 -0.951659
155 O 3 6.365214 -0.365214
156 O 3 6.243221 -0.243221
157 O 3 6.425821 -0.425821
158 P 2 4.689035 0.310965
159 O 3 6.518097 -0.518097
160 O 3 6.298185 -0.298185
161 O 3 6.779021 -0.779021
162 P 2 4.434098 0.565902
163 O 3 6.718307 -0.718307
164 O 3 6.440691 -0.440691
165 O 3 6.280113 -0.280113
166 O 3 6.494481 -0.494481
167 P 2 4.296582 0.703418
168 O 3 6.371510 -0.371510
169 O 3 6.261919 -0.261919
170 O 3 6.314911 -0.314911
171 P 2 4.367094 0.632906
172 O 3 6.501352 -0.501352
173 O 3 6.750895 -0.750895
174 O 3 6.508006 -0.508006
175 O 3 6.633335 -0.633335
176 P 2 4.516129 0.483871
177 O 3 6.615345 -0.615345
178 O 3 6.680054 -0.680054
179 O 3 6.812280 -0.812280
180 P 2 4.297082 0.702918
181 O 3 6.346060 -0.346060
182 O 3 6.733618 -0.733618
183 O 3 6.312350 -0.312350
184 O 3 6.681941 -0.681941
185 P 2 4.520977 0.479023
186 O 3 6.628716 -0.628716
187 O 3 6.181176 -0.181176
188 O 3 6.361998 -0.361998
189 P 2 4.344929 0.655071
190 O 3 6.613434 -0.613434
191 O 3 6.454769 -0.454769
192 O 3 6.405178 -0.405178
193 O 3 6.498171 -0.498171
194 P 2 4.344318 0.655682
195 O 3 6.282760 -0.282760
196 O 3 6.416913 -0.416913
197 O 3 6.737660 -0.737660
198 P 2 4.368569 0.631431
199 O 3 6.381027 -0.381027
200 O 3 6.563354 -0.563354
201 O 3 6.389200 -0.389200
202 O 3 6.445608 -0.445608
203 P 2 4.460286 0.539714
204 O 3 6.296721 -0.296721
205 O 3 6.488216 -0.488216
206 O 3 6.424612 -0.424612
207 P 2 4.328051 0.671949
208 O 3 6.433238 -0.433238
209 O 3 6.545867 -0.545867
210 O 3 6.235963 -0.235963
211 O 3 6.631351 -0.631351
212 P 2 4.373567 0.626433
213 O 3 6.489036 -0.489036
214 O 3 6.405112 -0.405112
215 O 3 6.593907 -0.593907
216 P 2 4.441421 0.558579
217 O 3 6.533832 -0.533832
218 O 3 6.352839 -0.352839
219 O 3 6.306628 -0.306628
220 O 3 6.259104 -0.259104
221 P 2 4.572000 0.428000
222 O 3 6.567857 -0.567857
223 O 3 6.280633 -0.280633
224 O 3 6.551870 -0.551870
225 P 2 4.890107 0.109893
226 S 4 6.129353 -0.129353
227 P 2 4.864604 0.135396
228 S 4 6.434599 -0.434599
229 S 4 6.306588 -0.306588
230 S 4 6.464853 -0.464853
231 S 4 6.488012 -0.488012
232 S 4 6.284278 -0.284278
233 S 4 6.270451 -0.270451
234 P 2 4.675471 0.324529
235 S 4 6.329374 -0.329374
236 P 2 4.856409 0.143591
237 S 4 6.229017 -0.229017
238 S 4 6.238625 -0.238625
239 S 4 5.986572 0.013428
240 S 4 6.363040 -0.363040
241 S 4 6.466244 -0.466244
242 S 4 6.400288 -0.400288
243 P 2 4.856335 0.143665
244 S 4 6.071445 -0.071445
245 P 2 4.872103 0.127897
246 S 4 6.584973 -0.584973
247 S 4 6.542042 -0.542042
248 S 4 6.170294 -0.170294
249 S 4 6.513758 -0.513758
250 S 4 6.516701 -0.516701
251 S 4 6.408165 -0.408165
252 P 2 4.921214 0.078786
253 S 4 6.156612 -0.156612
254 P 2 4.817418 0.182582
255 S 4 6.358181 -0.358181
256 S 4 6.234306 -0.234306
257 S 4 6.423818 -0.423818
258 S 4 6.414316 -0.414316
259 S 4 6.390103 -0.390103
260 S 4 6.128393 -0.128393
261 P 2 4.908404 0.091596
262 S 4 6.312806 -0.312806
263 P 2 4.884588 0.115412
264 S 4 6.115843 -0.115843
265 S 4 6.393638 -0.393638
266 S 4 6.268094 -0.268094
267 S 4 6.394712 -0.394712
268 S 4 6.218918 -0.218918
269 S 4 6.019019 -0.019019
270 P 2 4.798028 0.201972
271 S 4 6.062578 -0.062578
272 P 2 4.860203 0.139797
273 S 4 6.353860 -0.353860
274 S 4 6.307210 -0.307210
275 S 4 6.308835 -0.308835
276 S 4 6.488741 -0.488741
277 S 4 6.452817 -0.452817
278 S 4 6.579801 -0.579801
279 P 2 4.850383 0.149617
280 S 4 6.326316 -0.326316
281 P 2 4.846556 0.153444
282 S 4 6.477891 -0.477891
283 S 4 6.406490 -0.406490
284 S 4 6.222802 -0.222802
285 S 4 6.611572 -0.611572
286 S 4 6.422970 -0.422970
287 S 4 6.446409 -0.446409
288 P 2 4.946082 0.053918
289 S 4 6.237317 -0.237317
290 P 2 4.960504 0.039496
291 S 4 6.203550 -0.203550
292 S 4 6.446521 -0.446521
293 S 4 5.978491 0.021509
294 S 4 6.229908 -0.229908
295 S 4 6.147464 -0.147464
296 S 4 6.422981 -0.422981
297 P 2 4.934487 0.065513
298 S 4 6.119778 -0.119778
299 P 2 4.829761 0.170239
300 S 4 6.419754 -0.419754
301 S 4 6.289695 -0.289695
302 S 4 6.616773 -0.616773
303 S 4 6.343085 -0.343085
304 S 4 6.351367 -0.351367
305 S 4 6.442172 -0.442172
306 P 2 4.826076 0.173924
307 S 4 6.155426 -0.155426
308 P 2 4.884598 0.115402
309 S 4 6.416787 -0.416787
310 S 4 6.390816 -0.390816
311 S 4 6.435342 -0.435342
312 S 4 6.490323 -0.490323
313 S 4 6.369194 -0.369194
314 S 4 6.167241 -0.167241
315 P 2 4.747329 0.252671
316 S 4 6.239821 -0.239821
317 P 2 4.741639 0.258361
318 S 4 6.390896 -0.390896
319 S 4 6.512311 -0.512311
320 S 4 6.370715 -0.370715
321 S 4 6.317676 -0.317676
322 S 4 6.424164 -0.424164
323 S 4 6.525065 -0.525065
324 P 2 4.814948 0.185052
325 S 4 6.143018 -0.143018
326 P 2 4.811434 0.188566
327 S 4 6.383466 -0.383466
328 S 4 6.644664 -0.644664
329 S 4 6.426484 -0.426484
330 S 4 6.533486 -0.533486
331 S 4 6.416887 -0.416887
332 S 4 6.426487 -0.426487
333 P 2 4.923221 0.076779
334 S 4 6.099548 -0.099548
335 P 2 4.891792 0.108208
336 S 4 6.284181 -0.284181
337 S 4 6.468229 -0.468229
338 S 4 6.376329 -0.376329
339 S 4 5.992206 0.007794
340 S 4 6.538072 -0.538072
341 S 4 6.383178 -0.383178
342 P 2 4.907934 0.092066
343 S 4 6.106665 -0.106665
344 P 2 4.797771 0.202229
345 S 4 6.336509 -0.336509
346 S 4 6.344885 -0.344885
347 S 4 6.494648 -0.494648
348 S 4 6.299984 -0.299984
349 S 4 6.403992 -0.403992
350 S 4 6.493324 -0.493324
351 P 2 4.734528 0.265472
352 S 4 6.019316 -0.019316
353 P 2 4.945260 0.054740
354 S 4 6.311899 -0.311899
355 S 4 6.481312 -0.481312
356 S 4 6.351340 -0.351340
357 S 4 6.373517 -0.373517
358 S 4 6.403929 -0.403929
359 S 4 6.652839 -0.652839
360 P 2 4.833940 0.166060
361 S 4 6.083916 -0.083916
362 P 2 4.828317 0.171683
363 S 4 6.092720 -0.092720
364 S 4 6.337961 -0.337961
365 S 4 6.656935 -0.656935
366 S 4 6.269171 -0.269171
367 S 4 6.544225 -0.544225
368 S 4 6.376514 -0.376514
369 P 2 4.888858 0.111142
370 S 4 6.142029 -0.142029
371 P 2 4.874651 0.125349
372 S 4 6.374767 -0.374767
373 S 4 6.422196 -0.422196
374 S 4 6.254301 -0.254301
375 S 4 6.470117 -0.470117
376 S 4 6.463590 -0.463590
377 S 4 6.493604 -0.493604
# Total charge 2552.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.742 -0.742
2 Na 1 9.000 9.488 -0.488
3 Na 1 9.000 9.383 -0.383
4 Na 1 9.000 9.646 -0.646
5 Na 1 9.000 9.697 -0.697
6 Na 1 9.000 9.653 -0.653
7 Na 1 9.000 9.606 -0.606
8 Na 1 9.000 9.203 -0.203
9 Na 1 9.000 9.441 -0.441
10 Na 1 9.000 9.129 -0.129
11 Na 1 9.000 9.697 -0.697
12 Na 1 9.000 9.957 -0.957
13 Na 1 9.000 9.093 -0.093
14 Na 1 9.000 9.526 -0.526
15 Na 1 9.000 10.047 -1.047
16 Na 1 9.000 9.017 -0.017
17 Na 1 9.000 10.024 -1.024
18 Na 1 9.000 9.263 -0.263
19 Na 1 9.000 9.654 -0.654
20 Na 1 9.000 9.908 -0.908
21 Na 1 9.000 9.637 -0.637
22 Na 1 9.000 9.316 -0.316
23 Na 1 9.000 9.228 -0.228
24 Na 1 9.000 9.526 -0.526
25 Na 1 9.000 9.499 -0.499
26 Na 1 9.000 10.476 -1.476
27 Na 1 9.000 9.869 -0.869
28 Na 1 9.000 9.878 -0.878
29 Na 1 9.000 9.511 -0.511
30 Na 1 9.000 9.671 -0.671
31 Na 1 9.000 9.860 -0.860
32 Na 1 9.000 9.189 -0.189
33 Na 1 9.000 9.474 -0.474
34 Na 1 9.000 9.411 -0.411
35 Na 1 9.000 9.442 -0.442
36 Na 1 9.000 9.984 -0.984
37 Na 1 9.000 9.698 -0.698
38 Na 1 9.000 9.313 -0.313
39 Na 1 9.000 9.619 -0.619
40 Na 1 9.000 9.421 -0.421
41 Na 1 9.000 9.456 -0.456
42 Na 1 9.000 9.729 -0.729
43 Na 1 9.000 9.427 -0.427
44 Na 1 9.000 9.913 -0.913
45 Na 1 9.000 9.833 -0.833
46 Na 1 9.000 9.418 -0.418
47 Na 1 9.000 9.152 -0.152
48 Na 1 9.000 9.607 -0.607
49 Na 1 9.000 10.251 -1.251
50 Na 1 9.000 9.467 -0.467
51 Na 1 9.000 9.708 -0.708
52 Na 1 9.000 9.722 -0.722
53 Na 1 9.000 10.213 -1.213
54 Na 1 9.000 9.319 -0.319
55 Na 1 9.000 9.152 -0.152
56 Na 1 9.000 9.648 -0.648
57 Na 1 9.000 10.037 -1.037
58 Na 1 9.000 9.009 -0.009
59 Na 1 9.000 9.675 -0.675
60 Na 1 9.000 9.216 -0.216
61 Na 1 9.000 9.373 -0.373
62 Na 1 9.000 9.231 -0.231
63 Na 1 9.000 9.100 -0.100
64 Na 1 9.000 9.528 -0.528
65 Na 1 9.000 10.322 -1.322
66 Na 1 9.000 9.219 -0.219
67 Na 1 9.000 9.300 -0.300
68 Na 1 9.000 10.167 -1.167
69 Na 1 9.000 9.550 -0.550
70 Na 1 9.000 9.502 -0.502
71 Na 1 9.000 9.044 -0.044
72 Na 1 9.000 9.369 -0.369
73 Na 1 9.000 9.683 -0.683
74 Na 1 9.000 9.551 -0.551
75 Na 1 9.000 9.751 -0.751
76 Na 1 9.000 9.423 -0.423
77 Na 1 9.000 9.216 -0.216
78 Na 1 9.000 9.574 -0.574
79 Na 1 9.000 9.349 -0.349
80 Na 1 9.000 9.430 -0.430
81 Na 1 9.000 9.387 -0.387
82 Na 1 9.000 9.698 -0.698
83 Na 1 9.000 9.496 -0.496
84 Na 1 9.000 9.373 -0.373
85 Na 1 9.000 9.114 -0.114
86 Na 1 9.000 9.319 -0.319
87 Na 1 9.000 9.291 -0.291
88 Na 1 9.000 9.567 -0.567
89 Na 1 9.000 9.840 -0.840
90 Na 1 9.000 9.196 -0.196
91 Na 1 9.000 9.091 -0.091
92 Na 1 9.000 9.729 -0.729
93 Na 1 9.000 9.836 -0.836
94 Na 1 9.000 9.620 -0.620
95 Na 1 9.000 9.460 -0.460
96 Na 1 9.000 9.283 -0.283
97 Na 1 9.000 9.724 -0.724
98 Na 1 9.000 9.652 -0.652
99 Na 1 9.000 9.525 -0.525
100 Na 1 9.000 9.453 -0.453
101 Na 1 9.000 9.446 -0.446
102 Na 1 9.000 9.258 -0.258
103 Na 1 9.000 9.796 -0.796
104 Na 1 9.000 9.294 -0.294
105 Na 1 9.000 9.833 -0.833
106 Na 1 9.000 9.867 -0.867
107 Na 1 9.000 9.470 -0.470
108 Na 1 9.000 9.393 -0.393
109 Na 1 9.000 9.271 -0.271
110 Na 1 9.000 9.860 -0.860
111 Na 1 9.000 9.935 -0.935
112 Na 1 9.000 9.230 -0.230
113 Na 1 9.000 9.223 -0.223
114 Na 1 9.000 9.152 -0.152
115 Na 1 9.000 9.942 -0.942
116 Na 1 9.000 9.886 -0.886
117 P 2 5.000 3.170 1.830
118 O 3 6.000 6.343 -0.343
119 O 3 6.000 6.359 -0.359
120 O 3 6.000 6.634 -0.634
121 O 3 6.000 6.268 -0.268
122 P 2 5.000 3.305 1.695
123 O 3 6.000 6.356 -0.356
124 O 3 6.000 6.390 -0.390
125 O 3 6.000 6.145 -0.145
126 P 2 5.000 3.242 1.758
127 O 3 6.000 6.386 -0.386
128 O 3 6.000 6.354 -0.354
129 O 3 6.000 6.746 -0.746
130 O 3 6.000 6.725 -0.725
131 P 2 5.000 3.280 1.720
132 O 3 6.000 6.408 -0.408
133 O 3 6.000 6.481 -0.481
134 O 3 6.000 6.420 -0.420
135 P 2 5.000 3.288 1.712
136 O 3 6.000 6.495 -0.495
137 O 3 6.000 6.655 -0.655
138 O 3 6.000 6.670 -0.670
139 O 3 6.000 6.229 -0.229
140 P 2 5.000 3.382 1.618
141 O 3 6.000 6.587 -0.587
142 O 3 6.000 6.375 -0.375
143 O 3 6.000 6.545 -0.545
144 P 2 5.000 3.255 1.745
145 O 3 6.000 6.018 -0.018
146 O 3 6.000 6.337 -0.337
147 O 3 6.000 6.710 -0.710
148 O 3 6.000 6.274 -0.274
149 P 2 5.000 3.489 1.511
150 O 3 6.000 6.378 -0.378
151 O 3 6.000 6.075 -0.075
152 O 3 6.000 6.218 -0.218
153 P 2 5.000 3.210 1.790
154 O 3 6.000 6.011 -0.011
155 O 3 6.000 6.445 -0.445
156 O 3 6.000 6.757 -0.757
157 O 3 6.000 6.222 -0.222
158 P 2 5.000 3.404 1.596
159 O 3 6.000 6.226 -0.226
160 O 3 6.000 6.495 -0.495
161 O 3 6.000 6.081 -0.081
162 P 2 5.000 3.202 1.798
163 O 3 6.000 6.140 -0.140
164 O 3 6.000 6.364 -0.364
165 O 3 6.000 6.745 -0.745
166 O 3 6.000 6.230 -0.230
167 P 2 5.000 3.284 1.716
168 O 3 6.000 6.466 -0.466
169 O 3 6.000 6.395 -0.395
170 O 3 6.000 6.442 -0.442
171 P 2 5.000 3.299 1.701
172 O 3 6.000 6.373 -0.373
173 O 3 6.000 6.270 -0.270
174 O 3 6.000 6.442 -0.442
175 O 3 6.000 6.315 -0.315
176 P 2 5.000 3.515 1.485
177 O 3 6.000 6.076 -0.076
178 O 3 6.000 6.254 -0.254
179 O 3 6.000 6.268 -0.268
180 P 2 5.000 3.318 1.682
181 O 3 6.000 6.800 -0.800
182 O 3 6.000 6.428 -0.428
183 O 3 6.000 6.768 -0.768
184 O 3 6.000 6.384 -0.384
185 P 2 5.000 3.388 1.612
186 O 3 6.000 6.346 -0.346
187 O 3 6.000 6.405 -0.405
188 O 3 6.000 6.376 -0.376
189 P 2 5.000 3.268 1.732
190 O 3 6.000 6.241 -0.241
191 O 3 6.000 6.633 -0.633
192 O 3 6.000 6.702 -0.702
193 O 3 6.000 6.414 -0.414
194 P 2 5.000 3.273 1.727
195 O 3 6.000 6.336 -0.336
196 O 3 6.000 6.198 -0.198
197 O 3 6.000 6.364 -0.364
198 P 2 5.000 3.282 1.718
199 O 3 6.000 6.704 -0.704
200 O 3 6.000 6.332 -0.332
201 O 3 6.000 6.628 -0.628
202 O 3 6.000 6.758 -0.758
203 P 2 5.000 3.341 1.659
204 O 3 6.000 6.785 -0.785
205 O 3 6.000 6.271 -0.271
206 O 3 6.000 6.231 -0.231
207 P 2 5.000 3.290 1.710
208 O 3 6.000 6.618 -0.618
209 O 3 6.000 6.247 -0.247
210 O 3 6.000 6.687 -0.687
211 O 3 6.000 6.444 -0.444
212 P 2 5.000 3.228 1.772
213 O 3 6.000 6.543 -0.543
214 O 3 6.000 6.419 -0.419
215 O 3 6.000 6.369 -0.369
216 P 2 5.000 3.318 1.682
217 O 3 6.000 6.441 -0.441
218 O 3 6.000 6.588 -0.588
219 O 3 6.000 6.453 -0.453
220 O 3 6.000 6.438 -0.438
221 P 2 5.000 3.404 1.596
222 O 3 6.000 6.467 -0.467
223 O 3 6.000 6.488 -0.488
224 O 3 6.000 6.421 -0.421
225 P 2 5.000 4.450 0.550
226 S 4 6.000 5.883 0.117
227 P 2 5.000 4.463 0.537
228 S 4 6.000 5.499 0.501
229 S 4 6.000 5.767 0.233
230 S 4 6.000 5.849 0.151
231 S 4 6.000 5.862 0.138
232 S 4 6.000 5.810 0.190
233 S 4 6.000 5.957 0.043
234 P 2 5.000 4.391 0.609
235 S 4 6.000 5.802 0.198
236 P 2 5.000 4.384 0.616
237 S 4 6.000 5.286 0.714
238 S 4 6.000 5.872 0.128
239 S 4 6.000 5.321 0.679
240 S 4 6.000 5.509 0.491
241 S 4 6.000 5.567 0.433
242 S 4 6.000 5.742 0.258
243 P 2 5.000 4.262 0.738
244 S 4 6.000 5.776 0.224
245 P 2 5.000 4.465 0.535
246 S 4 6.000 5.510 0.490
247 S 4 6.000 5.388 0.612
248 S 4 6.000 5.944 0.056
249 S 4 6.000 5.431 0.569
250 S 4 6.000 5.755 0.245
251 S 4 6.000 5.433 0.567
252 P 2 5.000 4.389 0.611
253 S 4 6.000 5.880 0.120
254 P 2 5.000 4.468 0.532
255 S 4 6.000 5.550 0.450
256 S 4 6.000 5.806 0.194
257 S 4 6.000 5.867 0.133
258 S 4 6.000 5.686 0.314
259 S 4 6.000 5.606 0.394
260 S 4 6.000 5.825 0.175
261 P 2 5.000 4.454 0.546
262 S 4 6.000 5.556 0.444
263 P 2 5.000 4.343 0.657
264 S 4 6.000 5.840 0.160
265 S 4 6.000 5.574 0.426
266 S 4 6.000 5.569 0.431
267 S 4 6.000 5.818 0.182
268 S 4 6.000 5.647 0.353
269 S 4 6.000 5.861 0.139
270 P 2 5.000 4.390 0.610
271 S 4 6.000 5.933 0.067
272 P 2 5.000 4.398 0.602
273 S 4 6.000 5.713 0.287
274 S 4 6.000 5.813 0.187
275 S 4 6.000 5.791 0.209
276 S 4 6.000 5.744 0.256
277 S 4 6.000 5.644 0.356
278 S 4 6.000 5.644 0.356
279 P 2 5.000 4.467 0.533
280 S 4 6.000 5.628 0.372
281 P 2 5.000 4.380 0.620
282 S 4 6.000 5.617 0.383
283 S 4 6.000 5.604 0.396
284 S 4 6.000 5.493 0.507
285 S 4 6.000 5.404 0.596
286 S 4 6.000 5.670 0.330
287 S 4 6.000 5.917 0.083
288 P 2 5.000 4.211 0.789
289 S 4 6.000 5.823 0.177
290 P 2 5.000 4.517 0.483
291 S 4 6.000 5.461 0.539
292 S 4 6.000 5.619 0.381
293 S 4 6.000 5.962 0.038
294 S 4 6.000 5.853 0.147
295 S 4 6.000 5.652 0.348
296 S 4 6.000 5.642 0.358
297 P 2 5.000 4.286 0.714
298 S 4 6.000 5.617 0.383
299 P 2 5.000 4.483 0.517
300 S 4 6.000 5.593 0.407
301 S 4 6.000 5.464 0.536
302 S 4 6.000 5.485 0.515
303 S 4 6.000 5.723 0.277
304 S 4 6.000 5.990 0.010
305 S 4 6.000 5.621 0.379
306 P 2 5.000 4.504 0.496
307 S 4 6.000 5.704 0.296
308 P 2 5.000 4.409 0.591
309 S 4 6.000 5.447 0.553
310 S 4 6.000 5.942 0.058
311 S 4 6.000 5.681 0.319
312 S 4 6.000 5.485 0.515
313 S 4 6.000 5.844 0.156
314 S 4 6.000 5.940 0.060
315 P 2 5.000 4.484 0.516
316 S 4 6.000 5.695 0.305
317 P 2 5.000 4.432 0.568
318 S 4 6.000 5.675 0.325
319 S 4 6.000 5.541 0.459
320 S 4 6.000 5.472 0.528
321 S 4 6.000 5.580 0.420
322 S 4 6.000 5.502 0.498
323 S 4 6.000 5.716 0.284
324 P 2 5.000 4.425 0.575
325 S 4 6.000 5.610 0.390
326 P 2 5.000 4.406 0.594
327 S 4 6.000 5.665 0.335
328 S 4 6.000 5.520 0.480
329 S 4 6.000 5.570 0.430
330 S 4 6.000 5.334 0.666
331 S 4 6.000 5.537 0.463
332 S 4 6.000 5.714 0.286
333 P 2 5.000 4.423 0.577
334 S 4 6.000 5.816 0.184
335 P 2 5.000 4.390 0.610
336 S 4 6.000 5.633 0.367
337 S 4 6.000 5.667 0.333
338 S 4 6.000 5.587 0.413
339 S 4 6.000 5.763 0.237
340 S 4 6.000 5.466 0.534
341 S 4 6.000 5.672 0.328
342 P 2 5.000 4.486 0.514
343 S 4 6.000 6.004 -0.004
344 P 2 5.000 4.503 0.497
345 S 4 6.000 5.956 0.044
346 S 4 6.000 5.789 0.211
347 S 4 6.000 5.703 0.297
348 S 4 6.000 5.715 0.285
349 S 4 6.000 5.948 0.052
350 S 4 6.000 5.876 0.124
351 P 2 5.000 4.484 0.516
352 S 4 6.000 5.662 0.338
353 P 2 5.000 4.252 0.748
354 S 4 6.000 5.793 0.207
355 S 4 6.000 5.639 0.361
356 S 4 6.000 5.596 0.404
357 S 4 6.000 5.461 0.539
358 S 4 6.000 5.597 0.403
359 S 4 6.000 5.533 0.467
360 P 2 5.000 4.450 0.550
361 S 4 6.000 5.911 0.089
362 P 2 5.000 4.524 0.476
363 S 4 6.000 5.956 0.044
364 S 4 6.000 5.686 0.314
365 S 4 6.000 5.375 0.625
366 S 4 6.000 6.050 -0.050
367 S 4 6.000 5.516 0.484
368 S 4 6.000 5.311 0.689
369 P 2 5.000 4.419 0.581
370 S 4 6.000 5.826 0.174
371 P 2 5.000 4.445 0.555
372 S 4 6.000 5.668 0.332
373 S 4 6.000 5.695 0.305
374 S 4 6.000 5.797 0.203
375 S 4 6.000 5.421 0.579
376 S 4 6.000 5.820 0.180
377 S 4 6.000 5.411 0.589
Total Charge -0.001
!-----------------------------------------------------------------------------!
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.9235534214 314.0764465786
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6614.5651241058 -6300.4887050101
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999725171
Total charge density (r-space): 0.0000274829
Total Rho_soft + Rho0_soft (g-space): 0.0000050861
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -8425.942039127497992
STRESS TENSOR [GPa]
X Y Z
X 0.33600662 0.10005032 0.22409520
Y 0.10005032 -0.40493243 0.30637977
Z 0.22409520 0.30637977 -0.20706984
1/3 Trace(stress tensor): -9.19985494E-02
Det(stress tensor) : 3.27799633E-02
EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
-0.63092014 -0.11141256 0.46633705
0.05798187 -0.46818587 0.88172564
0.79426944 0.55669421 0.24336724
-0.60479266 0.68621684 0.40414390
-------- Informations at step = 9 ------------
Optimization Method = BFGS
Total Energy = -8425.9420391275
Internal Pressure [bar] = -919.9854941174
Real energy change = -0.5517176181
Predicted change in energy = -0.5246268965
Scaling factor = 0.4265997170
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 758.905
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.1026529471
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0667518450
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0134767962
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = -1019.9854941174
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 10
--------------------------
Step is scaled; Scaling factor = 0.45246
CELL| Volume [angstrom^3]: 8646.107
CELL| Vector a [angstrom]: 20.525 0.000 0.000 |a| = 20.525
CELL| Vector b [angstrom]: 0.000 20.525 0.000 |b| = 20.525
CELL| Vector c [angstrom]: 0.000 0.000 20.525 |c| = 20.525
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
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 17559776 cutoff [a.u.] 250.00
count for grid 2: 8071944 cutoff [a.u.] 83.33
count for grid 3: 7509849 cutoff [a.u.] 27.78
count for grid 4: 2835296 cutoff [a.u.] 9.26
count for grid 5: 766157 cutoff [a.u.] 3.09
total gridlevel count : 36743022
PW_GRID| Information for grid number 2359
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 144 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 250.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -140 139 Points: 280
PW_GRID| Bounds 2 -140 139 Points: 280
PW_GRID| Bounds 3 -140 139 Points: 280
PW_GRID| Volume element (a.u.^3) 0.2658E-02 Volume (a.u.^3) 58346.8241
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 152444.4 152600 152320
PW_GRID| G-Rays 544.4 545 544
PW_GRID| Real Space Points 152444.4 156800 78400
PW_GRID| Information for grid number 2360
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 144 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 83.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -80 79 Points: 160
PW_GRID| Bounds 2 -80 79 Points: 160
PW_GRID| Bounds 3 -80 79 Points: 160
PW_GRID| Volume element (a.u.^3) 0.1424E-01 Volume (a.u.^3) 58346.8241
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 28444.4 28800 28160
PW_GRID| G-Rays 177.8 180 176
PW_GRID| Real Space Points 28444.4 51200 25600
PW_GRID| Information for grid number 2361
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 27.8
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -48 47 Points: 96
PW_GRID| Bounds 2 -48 47 Points: 96
PW_GRID| Bounds 3 -48 47 Points: 96
PW_GRID| Volume element (a.u.^3) 0.6595E-01 Volume (a.u.^3) 58346.8241
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 6144.0 6240 6048
PW_GRID| G-Rays 64.0 65 63
PW_GRID| Real Space Points 6144.0 6144 6144
PW_GRID| Information for grid number 2362
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 9.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -27 26 Points: 54
PW_GRID| Bounds 2 -27 26 Points: 54
PW_GRID| Bounds 3 -27 26 Points: 54
PW_GRID| Volume element (a.u.^3) 0.3705 Volume (a.u.^3) 58346.8241
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 1093.5 1188 1026
PW_GRID| G-Rays 20.2 22 19
PW_GRID| Real Space Points 1093.5 1350 864
PW_GRID| Information for grid number 2363
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 3.1
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -16 15 Points: 32
PW_GRID| Bounds 2 -16 15 Points: 32
PW_GRID| Bounds 3 -16 15 Points: 32
PW_GRID| Volume element (a.u.^3) 1.781 Volume (a.u.^3) 58346.8241
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 227.6 256 192
PW_GRID| G-Rays 7.1 8 6
PW_GRID| Real Space Points 227.6 288 128
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 2359
RS_GRID| Bounds 1 -140 139 Points: 280
RS_GRID| Bounds 2 -140 139 Points: 280
RS_GRID| Bounds 3 -140 139 Points: 280
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 28
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 28
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 28
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 126.0 126 126
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 102.7 103 102
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 102.7 103 102
RS_GRID| Information for grid number 2360
RS_GRID| Bounds 1 -80 79 Points: 160
RS_GRID| Bounds 2 -80 79 Points: 160
RS_GRID| Bounds 3 -80 79 Points: 160
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 26
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 26
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 26
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 92.0 92 92
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 78.7 79 78
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 78.7 79 78
RS_GRID| Information for grid number 2361
RS_GRID| Bounds 1 -48 47 Points: 96
RS_GRID| Bounds 2 -48 47 Points: 96
RS_GRID| Bounds 3 -48 47 Points: 96
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 2362
RS_GRID| Bounds 1 -27 26 Points: 54
RS_GRID| Bounds 2 -27 26 Points: 54
RS_GRID| Bounds 3 -27 26 Points: 54
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 2363
RS_GRID| Bounds 1 -16 15 Points: 32
RS_GRID| Bounds 2 -16 15 Points: 32
RS_GRID| Bounds 3 -16 15 Points: 32
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 206596
Total number of matrix elements: 111470810
Average number of particle pairs: 1435
Maximum number of particle pairs: 1570
Average number of matrix element: 774103
Maximum number of matrix elements: 845984
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 71152
Percentage non-zero blocks: 99.86
Average number of blocks per CPU: 495
Maximum number of blocks per CPU: 534
Average number of matrix elements per CPU: 270172
Maximum number of matrix elements per CPU: 292167
Number of electrons: 2552
Number of occupied orbitals: 1276
Number of molecular orbitals: 1276
Number of orbital functions: 8816
Number of independent orbital functions: 8816
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
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.8961281536 314.1038718464
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6671.4907521067 -6357.3869100523
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999702079
Total charge density (r-space): 0.0000297921
Total Rho_soft + Rho0_soft (g-space): 0.0000074420
1 OT CG 0.80E-01 16.4 0.00105576 -8425.7610902064 -8.43E+03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.6824880996 314.3175119004
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6661.8905277070 -6347.5730456914
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999701151
Total charge density (r-space): 0.0000298849
Total Rho_soft + Rho0_soft (g-space): 0.0000075368
2 OT LS 0.55E-01 11.4 -8426.0387694962
Trace(PS): 2551.9999999983
Electronic density on regular grids: -2237.7497866944 314.2502133056
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6664.6617878171 -6350.4116043683
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999701432
Total charge density (r-space): 0.0000298568
Total Rho_soft + Rho0_soft (g-space): 0.0000075081
3 OT CG 0.55E-01 17.0 0.00063802 -8426.1059446553 -3.45E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.6927896883 314.3072103117
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6660.8170708171 -6346.5098903988
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999701065
Total charge density (r-space): 0.0000298935
Total Rho_soft + Rho0_soft (g-space): 0.0000075454
4 OT LS 0.53E-01 12.0 -8426.2275141768
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.6949391460 314.3050608540
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6660.9337664936 -6346.6287355316
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999701080
Total charge density (r-space): 0.0000298920
Total Rho_soft + Rho0_soft (g-space): 0.0000075439
5 OT CG 0.53E-01 15.0 0.00067258 -8426.2276829957 -1.22E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.6567462023 314.3432537977
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6657.5609967711 -6343.2177729041
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999700694
Total charge density (r-space): 0.0000299306
Total Rho_soft + Rho0_soft (g-space): 0.0000075828
6 OT LS 0.27E-01 12.0 -8426.2330586805
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.6781232902 314.3218767098
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6658.9292447015 -6344.6073979021
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999700896
Total charge density (r-space): 0.0000299104
Total Rho_soft + Rho0_soft (g-space): 0.0000075624
7 OT CG 0.27E-01 16.5 0.00049296 -8426.2964167160 -6.87E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.6834206529 314.3165793471
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6658.0033431742 -6343.6867937440
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999700831
Total charge density (r-space): 0.0000299169
Total Rho_soft + Rho0_soft (g-space): 0.0000075689
8 OT LS 0.42E-01 12.3 -8426.3467751755
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.6859966161 314.3140033839
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6657.6145930744 -6343.3006196110
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999700795
Total charge density (r-space): 0.0000299205
Total Rho_soft + Rho0_soft (g-space): 0.0000075724
9 OT CG 0.42E-01 15.1 0.00039901 -8426.3542892458 -5.79E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.7048528146 314.2951471854
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6657.5997169498 -6343.3045996854
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999700790
Total charge density (r-space): 0.0000299210
Total Rho_soft + Rho0_soft (g-space): 0.0000075728
10 OT LS 0.32E-01 12.1 -8426.3795308244
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.7003533025 314.2996466975
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6657.5471748648 -6343.2475580880
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999700792
Total charge density (r-space): 0.0000299208
Total Rho_soft + Rho0_soft (g-space): 0.0000075726
11 OT CG 0.32E-01 16.9 0.00025973 -8426.3827756666 -2.85E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.7122059026 314.2877940974
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6658.0410495840 -6343.7532854048
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999700818
Total charge density (r-space): 0.0000299182
Total Rho_soft + Rho0_soft (g-space): 0.0000075700
12 OT LS 0.48E-01 12.2 -8426.3988892938
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.7180889020 314.2819110980
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6658.3300282651 -6344.0481470843
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999700829
Total charge density (r-space): 0.0000299171
Total Rho_soft + Rho0_soft (g-space): 0.0000075688
13 OT CG 0.48E-01 15.2 0.00022603 -8426.4009829618 -1.82E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.7314663382 314.2685336618
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6659.3906660336 -6345.1221622829
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999700889
Total charge density (r-space): 0.0000299111
Total Rho_soft + Rho0_soft (g-space): 0.0000075627
14 OT LS 0.39E-01 12.3 -8426.4114036187
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.7289316999 314.2710683001
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6659.1693653361 -6344.8983269482
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999700878
Total charge density (r-space): 0.0000299122
Total Rho_soft + Rho0_soft (g-space): 0.0000075638
15 OT CG 0.39E-01 17.0 0.00020469 -8426.4120589059 -1.11E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.7329449617 314.2670550383
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6659.8285300206 -6345.5615048881
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999700943
Total charge density (r-space): 0.0000299057
Total Rho_soft + Rho0_soft (g-space): 0.0000075573
16 OT LS 0.41E-01 12.6 -8426.4215920447
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.7331356614 314.2668643386
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6659.8652622065 -6345.5984277733
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999700946
Total charge density (r-space): 0.0000299054
Total Rho_soft + Rho0_soft (g-space): 0.0000075570
17 OT CG 0.41E-01 15.5 0.00019559 -8426.4216160805 -9.56E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.7291000285 314.2708999715
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6660.1773439735 -6345.9064739001
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999701018
Total charge density (r-space): 0.0000298982
Total Rho_soft + Rho0_soft (g-space): 0.0000075499
18 OT LS 0.50E-01 12.4 -8426.4319645739
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.7281338032 314.2718661968
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6660.2631797193 -6345.9913434192
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999701033
Total charge density (r-space): 0.0000298967
Total Rho_soft + Rho0_soft (g-space): 0.0000075483
19 OT CG 0.50E-01 17.1 0.00015953 -8426.4323340751 -1.07E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.7185504313 314.2814495687
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6660.0620544577 -6345.7806347809
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999701082
Total charge density (r-space): 0.0000298918
Total Rho_soft + Rho0_soft (g-space): 0.0000075436
20 OT LS 0.51E-01 12.3 -8426.4395770163
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.7183856134 314.2816143866
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6660.0593824342 -6345.7777979393
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999701083
Total charge density (r-space): 0.0000298917
Total Rho_soft + Rho0_soft (g-space): 0.0000075435
21 OT CG 0.51E-01 15.3 0.00015151 -8426.4395793369 -7.25E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.7105130208 314.2894869792
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6659.6134619647 -6345.3240048729
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999701126
Total charge density (r-space): 0.0000298874
Total Rho_soft + Rho0_soft (g-space): 0.0000075393
22 OT LS 0.52E-01 12.5 -8426.4463162803
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.7102709790 314.2897290210
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6659.6012268485 -6345.3115277148
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999701127
Total charge density (r-space): 0.0000298873
Total Rho_soft + Rho0_soft (g-space): 0.0000075392
23 OT CG 0.52E-01 17.3 0.00014110 -8426.4463230838 -6.74E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.7095777525 314.2904222475
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6659.2088609631 -6344.9184685987
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999701169
Total charge density (r-space): 0.0000298831
Total Rho_soft + Rho0_soft (g-space): 0.0000075350
24 OT LS 0.34E-01 12.4 -8426.4489551246
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.7098701390 314.2901298610
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6659.3390270258 -6345.0489270494
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999701155
Total charge density (r-space): 0.0000298845
Total Rho_soft + Rho0_soft (g-space): 0.0000075364
25 OT CG 0.34E-01 15.7 0.00011440 -8426.4500893231 -3.77E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.7132724437 314.2867275563
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6659.2204762960 -6344.9337786226
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999701171
Total charge density (r-space): 0.0000298829
Total Rho_soft + Rho0_soft (g-space): 0.0000075348
26 OT LS 0.53E-01 14.3 -8426.4534764948
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.7152314625 314.2847685375
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6659.1592762637 -6344.8745376083
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999701179
Total charge density (r-space): 0.0000298821
Total Rho_soft + Rho0_soft (g-space): 0.0000075339
27 OT CG 0.53E-01 15.7 0.00011239 -8426.4540122614 -3.92E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.7208911652 314.2791088348
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6659.1389056348 -6344.8598266811
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999701189
Total charge density (r-space): 0.0000298811
Total Rho_soft + Rho0_soft (g-space): 0.0000075329
28 OT LS 0.40E-01 12.6 -8426.4564939983
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.7194515577 314.2805484423
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6659.1381689956 -6344.8576504347
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999701187
Total charge density (r-space): 0.0000298813
Total Rho_soft + Rho0_soft (g-space): 0.0000075331
29 OT CG 0.40E-01 15.8 0.00009511 -8426.4568303673 -2.82E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.7204162092 314.2795837908
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6659.1785550162 -6344.8990011071
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999701183
Total charge density (r-space): 0.0000298817
Total Rho_soft + Rho0_soft (g-space): 0.0000075334
30 OT LS 0.51E-01 12.6 -8426.4593048684
Leaving inner SCF loop after reaching 30 steps.
Electronic density on regular grids: -2237.7204162092 314.2795837908
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6659.1785550162 -6344.8990011071
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999701183
Total charge density (r-space): 0.0000298817
Total Rho_soft + Rho0_soft (g-space): 0.0000075334
Overlap energy of the core charge distribution: 0.00000307155194
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5310.24051066629909
Hartree energy: 6229.58538284616861
Exchange-correlation energy: -1090.47304164539946
GAPW| Exc from hard and soft atomic rho1: -401.99894101043458
GAPW| local Eh = 1 center integrals: 49.35779372380430
Total energy: -8426.45930486841826
outer SCF iter = 1 RMS gradient = 0.95E-04 energy = -8426.4593048684
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.7206999804 314.2793000196
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6659.1943668813 -6344.9150967435
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999701182
Total charge density (r-space): 0.0000298818
Total Rho_soft + Rho0_soft (g-space): 0.0000075336
1 OT CG 0.80E-01 38.2 0.00009964 -8426.4594422011 -2.61E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.7135557077 314.2864442923
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6659.0896493041 -6344.8032348942
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999701176
Total charge density (r-space): 0.0000298824
Total Rho_soft + Rho0_soft (g-space): 0.0000075342
2 OT LS 0.24E-01 11.9 -8426.4532474393
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.7187245547 314.2812754453
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6659.1577647966 -6344.8765192333
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999701181
Total charge density (r-space): 0.0000298819
Total Rho_soft + Rho0_soft (g-space): 0.0000075337
3 OT CG 0.24E-01 15.0 0.00007365 -8426.4607611252 -1.32E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.7167276116 314.2832723884
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6659.1368334205 -6344.8535909138
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999701182
Total charge density (r-space): 0.0000298818
Total Rho_soft + Rho0_soft (g-space): 0.0000075335
4 OT LS 0.54E-01 13.2 -8426.4618849769
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.7141759002 314.2858240998
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6659.1138410308 -6344.8280468126
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999701184
Total charge density (r-space): 0.0000298816
Total Rho_soft + Rho0_soft (g-space): 0.0000075334
5 OT CG 0.54E-01 15.0 0.00007772 -8426.4623977858 -1.64E-03
Trace(PS): 2552.0000000001
Electronic density on regular grids: -2237.7126428624 314.2873571376
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6659.2574287315 -6344.9701014745
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999701194
Total charge density (r-space): 0.0000298806
Total Rho_soft + Rho0_soft (g-space): 0.0000075324
6 OT LS 0.44E-01 11.9 -8426.4638219896
Trace(PS): 2552.0000000001
Electronic density on regular grids: -2237.7129096265 314.2870903735
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6659.2297437879 -6344.9426832953
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999701192
Total charge density (r-space): 0.0000298808
Total Rho_soft + Rho0_soft (g-space): 0.0000075326
7 OT CG 0.44E-01 16.5 0.00007704 -8426.4638936835 -1.50E-03
Trace(PS): 2552.0000000013
Electronic density on regular grids: -2237.7158660628 314.2841339372
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6659.5081380379 -6345.2240339794
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999701214
Total charge density (r-space): 0.0000298786
Total Rho_soft + Rho0_soft (g-space): 0.0000075304
8 OT LS 0.51E-01 12.0 -8426.4655664356
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.7163577621 314.2836422379
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6659.5545470383 -6345.2709346802
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999701203
Total charge density (r-space): 0.0000298797
Total Rho_soft + Rho0_soft (g-space): 0.0000075315
9 OT CG 0.51E-01 15.3 0.00007149 -8426.4655987882 -1.71E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.7201471472 314.2798528528
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6659.7289171394 -6345.4490941651
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999701215
Total charge density (r-space): 0.0000298785
Total Rho_soft + Rho0_soft (g-space): 0.0000075303
10 OT LS 0.34E-01 12.0 -8426.4663310266
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.7188596229 314.2811403771
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6659.6682835916 -6345.3871730935
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999701211
Total charge density (r-space): 0.0000298789
Total Rho_soft + Rho0_soft (g-space): 0.0000075307
11 OT CG 0.34E-01 15.3 0.00005922 -8426.4665766694 -9.78E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.7190668675 314.2809331325
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6659.5578601644 -6345.2769569098
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999701222
Total charge density (r-space): 0.0000298778
Total Rho_soft + Rho0_soft (g-space): 0.0000075296
12 OT LS 0.48E-01 14.4 -8426.4674394101
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.7191646661 314.2808353339
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6659.5150508589 -6345.2342454023
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999701227
Total charge density (r-space): 0.0000298773
Total Rho_soft + Rho0_soft (g-space): 0.0000075291
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 2017-10-01 22:15:43.333
***** ** *** *** ** PROGRAM STARTED ON r031.pvt.bridges.psc.edu
** **** ****** PROGRAM STARTED BY dive
***** ** ** ** ** PROGRAM PROCESS ID 14759
**** ** ******* ** PROGRAM STARTED IN /pylon5/tr4s83p/dive/Trial_2
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 Mon Mar 20 16:13:58 EDT 2017
CP2K| Program compiled on br006.pvt.bridges.psc.edu
CP2K| Program compiled for Bridges
CP2K| Data directory path /opt/packages/CP2K/cp2k-4.1/data
CP2K| Input file name pure_glass.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name /opt/packages/CP2K/cp2k-4.1/data/GTH_BAS
GLOBAL| Potential file name /opt/packages/CP2K/cp2k-4.1/data/GTH_POT
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name glass_initial.pdb
GLOBAL| Method name CP2K
GLOBAL| Project name 67NaPSO_cell_opt
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. SL
GLOBAL| Run type CELL_OPT
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths T
GLOBAL| Global print level MEDIUM
GLOBAL| Total number of message passing processes 144
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 v3 @ 2.30GHz
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 131734952 131734952 131734952 131734952
MEMORY| MemFree 128366264 124035872 128450796 126893897
MEMORY| Buffers 3876 2136 134104 19693
MEMORY| Cached 366852 325032 4619096 1713086
MEMORY| Slab 279648 248968 482232 342439
MEMORY| SReclaimable 47576 41828 127756 67967
MEMORY| MemLikelyFree 128784568 128462336 128821624 128694643
*** 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]: 8000.000
CELL_TOP| Vector a [angstrom 20.000 0.000 0.000 |a| = 20.000
CELL_TOP| Vector b [angstrom 0.000 20.000 0.000 |b| = 20.000
CELL_TOP| Vector c [angstrom 0.000 0.000 20.000 |c| = 20.000
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
CELL| Volume [angstrom^3]: 8000.000
CELL| Vector a [angstrom]: 20.000 0.000 0.000 |a| = 20.000
CELL| Vector b [angstrom]: 0.000 20.000 0.000 |b| = 20.000
CELL| Vector c [angstrom]: 0.000 0.000 20.000 |c| = 20.000
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]: 8000.000
CELL_REF| Vector a [angstrom 20.000 0.000 0.000 |a| = 20.000
CELL_REF| Vector b [angstrom 0.000 20.000 0.000 |b| = 20.000
CELL_REF| Vector c [angstrom 0.000 0.000 20.000 |c| = 20.000
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) **
** **
*******************************************************************************
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 NONE
DFT| XC derivatives PW
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: GAPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 5
QS| Density cutoff [a.u.]: 250.0
QS| Multi grid cutoff [a.u.]: 1) grid level 250.0
QS| 2) grid level 83.3
QS| 3) grid level 27.8
QS| 4) grid level 9.3
QS| 5) grid level 3.1
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: 1.0E-07
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-16
QS| eps_rho_gspace: 1.0E-14
QS| eps_rho_rspace: 1.0E-14
QS| eps_gvg_rspace: 1.0E-07
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 1.0E-09
QS| GAPW| eps_fit: 1.0E-04
QS| GAPW| eps_iso: 1.0E-12
QS| GAPW| eps_svd: 1.0E-08
QS| GAPW| eps_cpc: 1.0E-14
QS| GAPW| atom-r-grid: quadrature: GC_LOG
QS| GAPW| atom-s-grid: max l : 4
QS| GAPW| max_l_rho0 : 2
ATOMIC KIND INFORMATION
1. Atomic kind: NA Number of atoms: 116
Orbital Basis Set DZVP-MOLOPT-SR-GTH
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
The atoms of this atomic kind are PAW atoms (GAPW):
Hard Gaussian function radius: 1.512
Rho0 radius: 1.512
Maximum GTO radius used for PAW projector construction: 24.566
GAPW Soft Basis Set DZVP-MOLOPT-SR-GTH_soft
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 4
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 1.866708 -0.573823
0.734684 -0.276866
0.275673 -0.024211
0.049895 -0.000019
1 2 3s 1.866708 -0.102378
0.734684 -0.139633
0.275673 0.012767
0.049895 0.077569
1 3 4s 1.866708 -0.220920
0.734684 0.980584
0.275673 -0.653367
0.049895 0.063703
1 4 3px 1.866708 -1.208264
0.734684 -0.321406
0.275673 -0.035032
0.049895 -0.000067
1 4 3py 1.866708 -1.208264
0.734684 -0.321406
0.275673 -0.035032
0.049895 -0.000067
1 4 3pz 1.866708 -1.208264
0.734684 -0.321406
0.275673 -0.035032
0.049895 -0.000067
1 5 4px 1.866708 -0.201739
0.734684 -0.078845
0.275673 0.043427
0.049895 0.031563
1 5 4py 1.866708 -0.201739
0.734684 -0.078845
0.275673 0.043427
0.049895 0.031563
1 5 4pz 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
2. Atomic kind: P Number of atoms: 58
Orbital Basis Set TZV2P-MOLOPT-GTH
Number of orbital shell sets: 1
Number of orbital shells: 8
Number of primitive Cartesian functions: 6
Number of Cartesian basis functions: 24
Number of spherical basis functions: 22
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 3.338153 0.070371
1.833920 -0.349206
0.688532 -0.062221
0.372377 0.229985
0.166131 0.092364
0.075778 0.009125
1 2 3s 3.338153 -0.201073
1.833920 0.702194
0.688532 0.130768
0.372377 -0.497372
0.166131 0.102904
0.075778 0.110045
1 3 4s 3.338153 -0.239615
1.833920 0.534273
0.688532 0.203644
0.372377 0.518180
0.166131 -0.687791
0.075778 0.207560
1 4 3px 3.338153 -0.086704
1.833920 -0.124680
0.688532 0.120237
0.372377 0.175425
0.166131 0.058965
0.075778 0.011013
1 4 3py 3.338153 -0.086704
1.833920 -0.124680
0.688532 0.120237
0.372377 0.175425
0.166131 0.058965
0.075778 0.011013
1 4 3pz 3.338153 -0.086704
1.833920 -0.124680
0.688532 0.120237
0.372377 0.175425
0.166131 0.058965
0.075778 0.011013
1 5 4px 3.338153 0.044134
1.833920 0.416759
0.688532 -0.362830
0.372377 -0.135315
0.166131 0.030855
0.075778 0.054348
1 5 4py 3.338153 0.044134
1.833920 0.416759
0.688532 -0.362830
0.372377 -0.135315
0.166131 0.030855
0.075778 0.054348
1 5 4pz 3.338153 0.044134
1.833920 0.416759
0.688532 -0.362830
0.372377 -0.135315
0.166131 0.030855
0.075778 0.054348
1 6 5px 3.338153 -0.339128
1.833920 0.291650
0.688532 -0.574575
0.372377 0.570205
0.166131 0.067600
0.075778 -0.032158
1 6 5py 3.338153 -0.339128
1.833920 0.291650
0.688532 -0.574575
0.372377 0.570205
0.166131 0.067600
0.075778 -0.032158
1 6 5pz 3.338153 -0.339128
1.833920 0.291650
0.688532 -0.574575
0.372377 0.570205
0.166131 0.067600
0.075778 -0.032158
1 7 4dx2 3.338153 0.250913
1.833920 0.524236
0.688532 0.341345
0.372377 0.113132
0.166131 0.017371
0.075778 0.000431
1 7 4dxy 3.338153 0.434593
1.833920 0.908003
0.688532 0.591227
0.372377 0.195951
0.166131 0.030087
0.075778 0.000746
1 7 4dxz 3.338153 0.434593
1.833920 0.908003
0.688532 0.591227
0.372377 0.195951
0.166131 0.030087
0.075778 0.000746
1 7 4dy2 3.338153 0.250913
1.833920 0.524236
0.688532 0.341345
0.372377 0.113132
0.166131 0.017371
0.075778 0.000431
1 7 4dyz 3.338153 0.434593
1.833920 0.908003
0.688532 0.591227
0.372377 0.195951
0.166131 0.030087
0.075778 0.000746
1 7 4dz2 3.338153 0.250913
1.833920 0.524236
0.688532 0.341345
0.372377 0.113132
0.166131 0.017371
0.075778 0.000431
1 8 5dx2 3.338153 -0.425105
1.833920 -0.135276
0.688532 -0.591150
0.372377 0.334135
0.166131 0.010909
0.075778 0.005546
1 8 5dxy 3.338153 -0.736304
1.833920 -0.234305
0.688532 -1.023901
0.372377 0.578739
0.166131 0.018894
0.075778 0.009605
1 8 5dxz 3.338153 -0.736304
1.833920 -0.234305
0.688532 -1.023901
0.372377 0.578739
0.166131 0.018894
0.075778 0.009605
1 8 5dy2 3.338153 -0.425105
1.833920 -0.135276
0.688532 -0.591150
0.372377 0.334135
0.166131 0.010909
0.075778 0.005546
1 8 5dyz 3.338153 -0.736304
1.833920 -0.234305
0.688532 -1.023901
0.372377 0.578739
0.166131 0.018894
0.075778 0.009605
1 8 5dz2 3.338153 -0.425105
1.833920 -0.135276
0.688532 -0.591150
0.372377 0.334135
0.166131 0.010909
0.075778 0.005546
The atoms of this atomic kind are PAW atoms (GAPW):
Hard Gaussian function radius: 1.512
Rho0 radius: 1.512
Maximum GTO radius used for PAW projector construction: 24.566
GAPW Soft Basis Set TZV2P-MOLOPT-GTH_soft
Number of orbital shell sets: 1
Number of orbital shells: 8
Number of primitive Cartesian functions: 6
Number of Cartesian basis functions: 24
Number of spherical basis functions: 22
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 3.338153 0.070371
1.833920 -0.349206
0.688532 -0.062221
0.372377 0.229985
0.166131 0.092364
0.075778 0.009125
1 2 3s 3.338153 -0.201073
1.833920 0.702194
0.688532 0.130768
0.372377 -0.497372
0.166131 0.102904
0.075778 0.110045
1 3 4s 3.338153 -0.239615
1.833920 0.534273
0.688532 0.203644
0.372377 0.518180
0.166131 -0.687791
0.075778 0.207560
1 4 3px 3.338153 -0.086704
1.833920 -0.124680
0.688532 0.120237
0.372377 0.175425
0.166131 0.058965
0.075778 0.011013
1 4 3py 3.338153 -0.086704
1.833920 -0.124680
0.688532 0.120237
0.372377 0.175425
0.166131 0.058965
0.075778 0.011013
1 4 3pz 3.338153 -0.086704
1.833920 -0.124680
0.688532 0.120237
0.372377 0.175425
0.166131 0.058965
0.075778 0.011013
1 5 4px 3.338153 0.044134
1.833920 0.416759
0.688532 -0.362830
0.372377 -0.135315
0.166131 0.030855
0.075778 0.054348
1 5 4py 3.338153 0.044134
1.833920 0.416759
0.688532 -0.362830
0.372377 -0.135315
0.166131 0.030855
0.075778 0.054348
1 5 4pz 3.338153 0.044134
1.833920 0.416759
0.688532 -0.362830
0.372377 -0.135315
0.166131 0.030855
0.075778 0.054348
1 6 5px 3.338153 -0.339128
1.833920 0.291650
0.688532 -0.574575
0.372377 0.570205
0.166131 0.067600
0.075778 -0.032158
1 6 5py 3.338153 -0.339128
1.833920 0.291650
0.688532 -0.574575
0.372377 0.570205
0.166131 0.067600
0.075778 -0.032158
1 6 5pz 3.338153 -0.339128
1.833920 0.291650
0.688532 -0.574575
0.372377 0.570205
0.166131 0.067600
0.075778 -0.032158
1 7 4dx2 3.338153 0.250913
1.833920 0.524236
0.688532 0.341345
0.372377 0.113132
0.166131 0.017371
0.075778 0.000431
1 7 4dxy 3.338153 0.434593
1.833920 0.908003
0.688532 0.591227
0.372377 0.195951
0.166131 0.030087
0.075778 0.000746
1 7 4dxz 3.338153 0.434593
1.833920 0.908003
0.688532 0.591227
0.372377 0.195951
0.166131 0.030087
0.075778 0.000746
1 7 4dy2 3.338153 0.250913
1.833920 0.524236
0.688532 0.341345
0.372377 0.113132
0.166131 0.017371
0.075778 0.000431
1 7 4dyz 3.338153 0.434593
1.833920 0.908003
0.688532 0.591227
0.372377 0.195951
0.166131 0.030087
0.075778 0.000746
1 7 4dz2 3.338153 0.250913
1.833920 0.524236
0.688532 0.341345
0.372377 0.113132
0.166131 0.017371
0.075778 0.000431
1 8 5dx2 3.338153 -0.425105
1.833920 -0.135276
0.688532 -0.591150
0.372377 0.334135
0.166131 0.010909
0.075778 0.005546
1 8 5dxy 3.338153 -0.736304
1.833920 -0.234305
0.688532 -1.023901
0.372377 0.578739
0.166131 0.018894
0.075778 0.009605
1 8 5dxz 3.338153 -0.736304
1.833920 -0.234305
0.688532 -1.023901
0.372377 0.578739
0.166131 0.018894
0.075778 0.009605
1 8 5dy2 3.338153 -0.425105
1.833920 -0.135276
0.688532 -0.591150
0.372377 0.334135
0.166131 0.010909
0.075778 0.005546
1 8 5dyz 3.338153 -0.736304
1.833920 -0.234305
0.688532 -1.023901
0.372377 0.578739
0.166131 0.018894
0.075778 0.009605
1 8 5dz2 3.338153 -0.425105
1.833920 -0.135276
0.688532 -0.591150
0.372377 0.334135
0.166131 0.010909
0.075778 0.005546
Potential information for GTH-PBE-q5
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: 2.704164
Electronic configuration (s p d ...): 2 3
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.430000 -5.875943
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.396377 11.008862 -3.470356
-3.470356 4.480210
1 0.448298 3.056064
3. Atomic kind: O Number of atoms: 84
Orbital Basis Set TZV2P-MOLOPT-GTH
Number of orbital shell sets: 1
Number of orbital shells: 8
Number of primitive Cartesian functions: 7
Number of Cartesian basis functions: 24
Number of spherical basis functions: 22
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 12.015955 -0.284499
5.108150 -0.322498
2.048398 0.148191
0.832382 0.295475
0.352316 0.150829
0.142977 0.015788
0.046761 -0.000019
1 2 3s 12.015955 0.725622
5.108150 0.644384
2.048398 -0.157350
0.832382 -0.853528
0.352316 0.146068
0.142977 0.153978
0.046761 0.000658
1 3 4s 12.015955 1.228006
5.108150 1.271453
2.048398 -0.537390
0.832382 -1.759282
0.352316 1.533697
0.142977 -0.562509
0.046761 0.081954
1 4 3px 12.015955 1.192141
5.108150 1.354170
2.048398 0.897267
0.832382 0.408839
0.352316 0.116648
0.142977 0.022184
0.046761 0.000308
1 4 3py 12.015955 1.192141
5.108150 1.354170
2.048398 0.897267
0.832382 0.408839
0.352316 0.116648
0.142977 0.022184
0.046761 0.000308
1 4 3pz 12.015955 1.192141
5.108150 1.354170
2.048398 0.897267
0.832382 0.408839
0.352316 0.116648
0.142977 0.022184
0.046761 0.000308
1 5 4px 12.015955 -1.062381
5.108150 -1.285791
2.048398 -0.727000
0.832382 -0.522764
0.352316 0.182681
0.142977 0.087560
0.046761 0.000981
1 5 4py 12.015955 -1.062381
5.108150 -1.285791
2.048398 -0.727000
0.832382 -0.522764
0.352316 0.182681
0.142977 0.087560
0.046761 0.000981
1 5 4pz 12.015955 -1.062381
5.108150 -1.285791
2.048398 -0.727000
0.832382 -0.522764
0.352316 0.182681
0.142977 0.087560
0.046761 0.000981
1 6 5px 12.015955 -0.063722
5.108150 0.363638
2.048398 0.015152
0.832382 -0.083580
0.352316 0.692078
0.142977 -0.184312
0.046761 0.007664
1 6 5py 12.015955 -0.063722
5.108150 0.363638
2.048398 0.015152
0.832382 -0.083580
0.352316 0.692078
0.142977 -0.184312
0.046761 0.007664
1 6 5pz 12.015955 -0.063722
5.108150 0.363638
2.048398 0.015152
0.832382 -0.083580
0.352316 0.692078
0.142977 -0.184312
0.046761 0.007664
1 7 4dx2 12.015955 1.125955
5.108150 1.160468
2.048398 0.999335
0.832382 0.756334
0.352316 0.048604
0.142977 0.010378
0.046761 -0.000027
1 7 4dxy 12.015955 1.950212
5.108150 2.009990
2.048398 1.730899
0.832382 1.310009
0.352316 0.084185
0.142977 0.017974
0.046761 -0.000046
1 7 4dxz 12.015955 1.950212
5.108150 2.009990
2.048398 1.730899
0.832382 1.310009
0.352316 0.084185
0.142977 0.017974
0.046761 -0.000046
1 7 4dy2 12.015955 1.125955
5.108150 1.160468
2.048398 0.999335
0.832382 0.756334
0.352316 0.048604
0.142977 0.010378
0.046761 -0.000027
1 7 4dyz 12.015955 1.950212
5.108150 2.009990
2.048398 1.730899
0.832382 1.310009
0.352316 0.084185
0.142977 0.017974
0.046761 -0.000046
1 7 4dz2 12.015955 1.125955
5.108150 1.160468
2.048398 0.999335
0.832382 0.756334
0.352316 0.048604
0.142977 0.010378
0.046761 -0.000027
1 8 5dx2 12.015955 -2.135425
5.108150 0.581743
2.048398 -1.302492
0.832382 0.098118
0.352316 0.292085
0.142977 -0.022029
0.046761 -0.003795
1 8 5dxy 12.015955 -3.698665
5.108150 1.007608
2.048398 -2.255983
0.832382 0.169945
0.352316 0.505906
0.142977 -0.038155
0.046761 -0.006574
1 8 5dxz 12.015955 -3.698665
5.108150 1.007608
2.048398 -2.255983
0.832382 0.169945
0.352316 0.505906
0.142977 -0.038155
0.046761 -0.006574
1 8 5dy2 12.015955 -2.135425
5.108150 0.581743
2.048398 -1.302492
0.832382 0.098118
0.352316 0.292085
0.142977 -0.022029
0.046761 -0.003795
1 8 5dyz 12.015955 -3.698665
5.108150 1.007608
2.048398 -2.255983
0.832382 0.169945
0.352316 0.505906
0.142977 -0.038155
0.046761 -0.006574
1 8 5dz2 12.015955 -2.135425
5.108150 0.581743
2.048398 -1.302492
0.832382 0.098118
0.352316 0.292085
0.142977 -0.022029
0.046761 -0.003795
The atoms of this atomic kind are PAW atoms (GAPW):
Hard Gaussian function radius: 1.512
Rho0 radius: 1.512
Maximum GTO radius used for PAW projector construction: 24.566
GAPW Soft Basis Set TZV2P-MOLOPT-GTH_soft
Number of orbital shell sets: 1
Number of orbital shells: 8
Number of primitive Cartesian functions: 5
Number of Cartesian basis functions: 24
Number of spherical basis functions: 22
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 2.048398 0.148191
0.832382 0.295475
0.352316 0.150829
0.142977 0.015788
0.046761 -0.000019
1 2 3s 2.048398 -0.157350
0.832382 -0.853528
0.352316 0.146068
0.142977 0.153978
0.046761 0.000658
1 3 4s 2.048398 -0.537390
0.832382 -1.759282
0.352316 1.533697
0.142977 -0.562509
0.046761 0.081954
1 4 3px 2.048398 0.897267
0.832382 0.408839
0.352316 0.116648
0.142977 0.022184
0.046761 0.000308
1 4 3py 2.048398 0.897267
0.832382 0.408839
0.352316 0.116648
0.142977 0.022184
0.046761 0.000308
1 4 3pz 2.048398 0.897267
0.832382 0.408839
0.352316 0.116648
0.142977 0.022184
0.046761 0.000308
1 5 4px 2.048398 -0.727000
0.832382 -0.522764
0.352316 0.182681
0.142977 0.087560
0.046761 0.000981
1 5 4py 2.048398 -0.727000
0.832382 -0.522764
0.352316 0.182681
0.142977 0.087560
0.046761 0.000981
1 5 4pz 2.048398 -0.727000
0.832382 -0.522764
0.352316 0.182681
0.142977 0.087560
0.046761 0.000981
1 6 5px 2.048398 0.015152
0.832382 -0.083580
0.352316 0.692078
0.142977 -0.184312
0.046761 0.007664
1 6 5py 2.048398 0.015152
0.832382 -0.083580
0.352316 0.692078
0.142977 -0.184312
0.046761 0.007664
1 6 5pz 2.048398 0.015152
0.832382 -0.083580
0.352316 0.692078
0.142977 -0.184312
0.046761 0.007664
1 7 4dx2 2.048398 0.999335
0.832382 0.756334
0.352316 0.048604
0.142977 0.010378
0.046761 -0.000027
1 7 4dxy 2.048398 1.730899
0.832382 1.310009
0.352316 0.084185
0.142977 0.017974
0.046761 -0.000046
1 7 4dxz 2.048398 1.730899
0.832382 1.310009
0.352316 0.084185
0.142977 0.017974
0.046761 -0.000046
1 7 4dy2 2.048398 0.999335
0.832382 0.756334
0.352316 0.048604
0.142977 0.010378
0.046761 -0.000027
1 7 4dyz 2.048398 1.730899
0.832382 1.310009
0.352316 0.084185
0.142977 0.017974
0.046761 -0.000046
1 7 4dz2 2.048398 0.999335
0.832382 0.756334
0.352316 0.048604
0.142977 0.010378
0.046761 -0.000027
1 8 5dx2 2.048398 -1.302492
0.832382 0.098118
0.352316 0.292085
0.142977 -0.022029
0.046761 -0.003795
1 8 5dxy 2.048398 -2.255983
0.832382 0.169945
0.352316 0.505906
0.142977 -0.038155
0.046761 -0.006574
1 8 5dxz 2.048398 -2.255983
0.832382 0.169945
0.352316 0.505906
0.142977 -0.038155
0.046761 -0.006574
1 8 5dy2 2.048398 -1.302492
0.832382 0.098118
0.352316 0.292085
0.142977 -0.022029
0.046761 -0.003795
1 8 5dyz 2.048398 -2.255983
0.832382 0.169945
0.352316 0.505906
0.142977 -0.038155
0.046761 -0.006574
1 8 5dz2 2.048398 -1.302492
0.832382 0.098118
0.352316 0.292085
0.142977 -0.022029
0.046761 -0.003795
Potential information for GTH-PBE-q6
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: 8.360253
Electronic configuration (s p d ...): 2 4
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.244554 -16.667215 2.487311
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.220956 18.337458
1 0.211332
4. Atomic kind: S Number of atoms: 119
Orbital Basis Set TZV2P-MOLOPT-GTH
Number of orbital shell sets: 1
Number of orbital shells: 8
Number of primitive Cartesian functions: 6
Number of Cartesian basis functions: 24
Number of spherical basis functions: 22
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 3.817591 0.157264
2.362752 -0.510082
0.861004 -0.067545
0.417525 0.341507
0.181514 0.065073
0.070571 0.000166
1 2 3s 3.817591 -0.204385
2.362752 0.558740
0.861004 0.301625
0.417525 -0.627222
0.181514 0.190853
0.070571 0.080605
1 3 4s 3.817591 -1.028748
2.362752 1.936036
0.861004 0.140522
0.417525 -0.138514
0.181514 0.081374
0.070571 -0.058475
1 4 3px 3.817591 -0.172386
2.362752 -0.175607
0.861004 0.224215
0.417525 0.286358
0.181514 0.049699
0.070571 0.001588
1 4 3py 3.817591 -0.172386
2.362752 -0.175607
0.861004 0.224215
0.417525 0.286358
0.181514 0.049699
0.070571 0.001588
1 4 3pz 3.817591 -0.172386
2.362752 -0.175607
0.861004 0.224215
0.417525 0.286358
0.181514 0.049699
0.070571 0.001588
1 5 4px 3.817591 0.011373
2.362752 0.235342
0.861004 -0.175793
0.417525 -0.223923
0.181514 0.115877
0.070571 0.033489
1 5 4py 3.817591 0.011373
2.362752 0.235342
0.861004 -0.175793
0.417525 -0.223923
0.181514 0.115877
0.070571 0.033489
1 5 4pz 3.817591 0.011373
2.362752 0.235342
0.861004 -0.175793
0.417525 -0.223923
0.181514 0.115877
0.070571 0.033489
1 6 5px 3.817591 -0.999910
2.362752 1.827963
0.861004 -1.566915
0.417525 0.819066
0.181514 0.069667
0.070571 -0.035715
1 6 5py 3.817591 -0.999910
2.362752 1.827963
0.861004 -1.566915
0.417525 0.819066
0.181514 0.069667
0.070571 -0.035715
1 6 5pz 3.817591 -0.999910
2.362752 1.827963
0.861004 -1.566915
0.417525 0.819066
0.181514 0.069667
0.070571 -0.035715
1 7 4dx2 3.817591 0.133631
2.362752 0.806297
0.861004 0.453606
0.417525 0.175089
0.181514 0.017666
0.070571 -0.000330
1 7 4dxy 3.817591 0.231456
2.362752 1.396548
0.861004 0.785669
0.417525 0.303263
0.181514 0.030598
0.070571 -0.000571
1 7 4dxz 3.817591 0.231456
2.362752 1.396548
0.861004 0.785669
0.417525 0.303263
0.181514 0.030598
0.070571 -0.000571
1 7 4dy2 3.817591 0.133631
2.362752 0.806297
0.861004 0.453606
0.417525 0.175089
0.181514 0.017666
0.070571 -0.000330
1 7 4dyz 3.817591 0.231456
2.362752 1.396548
0.861004 0.785669
0.417525 0.303263
0.181514 0.030598
0.070571 -0.000571
1 7 4dz2 3.817591 0.133631
2.362752 0.806297
0.861004 0.453606
0.417525 0.175089
0.181514 0.017666
0.070571 -0.000330
1 8 5dx2 3.817591 -0.996276
2.362752 0.744777
0.861004 -0.970401
0.417525 0.627373
0.181514 -0.023567
0.070571 -0.005923
1 8 5dxy 3.817591 -1.725601
2.362752 1.289991
0.861004 -1.680783
0.417525 1.086642
0.181514 -0.040820
0.070571 -0.010260
1 8 5dxz 3.817591 -1.725601
2.362752 1.289991
0.861004 -1.680783
0.417525 1.086642
0.181514 -0.040820
0.070571 -0.010260
1 8 5dy2 3.817591 -0.996276
2.362752 0.744777
0.861004 -0.970401
0.417525 0.627373
0.181514 -0.023567
0.070571 -0.005923
1 8 5dyz 3.817591 -1.725601
2.362752 1.289991
0.861004 -1.680783
0.417525 1.086642
0.181514 -0.040820
0.070571 -0.010260
1 8 5dz2 3.817591 -0.996276
2.362752 0.744777
0.861004 -0.970401
0.417525 0.627373
0.181514 -0.023567
0.070571 -0.005923
The atoms of this atomic kind are PAW atoms (GAPW):
Hard Gaussian function radius: 1.512
Rho0 radius: 1.512
Maximum GTO radius used for PAW projector construction: 24.566
GAPW Soft Basis Set TZV2P-MOLOPT-GTH_soft
Number of orbital shell sets: 1
Number of orbital shells: 8
Number of primitive Cartesian functions: 6
Number of Cartesian basis functions: 24
Number of spherical basis functions: 22
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 3.817591 0.157264
2.362752 -0.510082
0.861004 -0.067545
0.417525 0.341507
0.181514 0.065073
0.070571 0.000166
1 2 3s 3.817591 -0.204385
2.362752 0.558740
0.861004 0.301625
0.417525 -0.627222
0.181514 0.190853
0.070571 0.080605
1 3 4s 3.817591 -1.028748
2.362752 1.936036
0.861004 0.140522
0.417525 -0.138514
0.181514 0.081374
0.070571 -0.058475
1 4 3px 3.817591 -0.172386
2.362752 -0.175607
0.861004 0.224215
0.417525 0.286358
0.181514 0.049699
0.070571 0.001588
1 4 3py 3.817591 -0.172386
2.362752 -0.175607
0.861004 0.224215
0.417525 0.286358
0.181514 0.049699
0.070571 0.001588
1 4 3pz 3.817591 -0.172386
2.362752 -0.175607
0.861004 0.224215
0.417525 0.286358
0.181514 0.049699
0.070571 0.001588
1 5 4px 3.817591 0.011373
2.362752 0.235342
0.861004 -0.175793
0.417525 -0.223923
0.181514 0.115877
0.070571 0.033489
1 5 4py 3.817591 0.011373
2.362752 0.235342
0.861004 -0.175793
0.417525 -0.223923
0.181514 0.115877
0.070571 0.033489
1 5 4pz 3.817591 0.011373
2.362752 0.235342
0.861004 -0.175793
0.417525 -0.223923
0.181514 0.115877
0.070571 0.033489
1 6 5px 3.817591 -0.999910
2.362752 1.827963
0.861004 -1.566915
0.417525 0.819066
0.181514 0.069667
0.070571 -0.035715
1 6 5py 3.817591 -0.999910
2.362752 1.827963
0.861004 -1.566915
0.417525 0.819066
0.181514 0.069667
0.070571 -0.035715
1 6 5pz 3.817591 -0.999910
2.362752 1.827963
0.861004 -1.566915
0.417525 0.819066
0.181514 0.069667
0.070571 -0.035715
1 7 4dx2 3.817591 0.133631
2.362752 0.806297
0.861004 0.453606
0.417525 0.175089
0.181514 0.017666
0.070571 -0.000330
1 7 4dxy 3.817591 0.231456
2.362752 1.396548
0.861004 0.785669
0.417525 0.303263
0.181514 0.030598
0.070571 -0.000571
1 7 4dxz 3.817591 0.231456
2.362752 1.396548
0.861004 0.785669
0.417525 0.303263
0.181514 0.030598
0.070571 -0.000571
1 7 4dy2 3.817591 0.133631
2.362752 0.806297
0.861004 0.453606
0.417525 0.175089
0.181514 0.017666
0.070571 -0.000330
1 7 4dyz 3.817591 0.231456
2.362752 1.396548
0.861004 0.785669
0.417525 0.303263
0.181514 0.030598
0.070571 -0.000571
1 7 4dz2 3.817591 0.133631
2.362752 0.806297
0.861004 0.453606
0.417525 0.175089
0.181514 0.017666
0.070571 -0.000330
1 8 5dx2 3.817591 -0.996276
2.362752 0.744777
0.861004 -0.970401
0.417525 0.627373
0.181514 -0.023567
0.070571 -0.005923
1 8 5dxy 3.817591 -1.725601
2.362752 1.289991
0.861004 -1.680783
0.417525 1.086642
0.181514 -0.040820
0.070571 -0.010260
1 8 5dxz 3.817591 -1.725601
2.362752 1.289991
0.861004 -1.680783
0.417525 1.086642
0.181514 -0.040820
0.070571 -0.010260
1 8 5dy2 3.817591 -0.996276
2.362752 0.744777
0.861004 -0.970401
0.417525 0.627373
0.181514 -0.023567
0.070571 -0.005923
1 8 5dyz 3.817591 -1.725601
2.362752 1.289991
0.861004 -1.680783
0.417525 1.086642
0.181514 -0.040820
0.070571 -0.010260
1 8 5dz2 3.817591 -0.996276
2.362752 0.744777
0.861004 -0.970401
0.417525 0.627373
0.181514 -0.023567
0.070571 -0.005923
Potential information for GTH-PBE-q6
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: 2.834467
Electronic configuration (s p d ...): 2 4
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.420000 -5.986260
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.364820 13.143544 -4.241830
-4.241830 5.476180
1 0.409480 3.700891
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 4
- Atoms: 377
- Shell sets: 377
- Shells: 2668
- Primitive Cartesian functions: 2462
- Cartesian basis functions: 7308
- Spherical basis functions: 6786
Maximum angular momentum of- Orbital basis functions: 2
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 2
MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom
Atom Kind Element X Y Z Z(eff) Mass
1 1 Na 11 10.925000 17.791000 3.645000 9.00 22.9898
2 1 Na 11 0.767000 16.147000 10.680000 9.00 22.9898
3 1 Na 11 1.935000 6.243000 3.495000 9.00 22.9898
4 1 Na 11 18.922000 1.021000 2.922000 9.00 22.9898
5 1 Na 11 17.196000 6.646000 6.006000 9.00 22.9898
6 1 Na 11 13.242000 8.912000 18.947000 9.00 22.9898
7 1 Na 11 8.295000 6.511000 19.008000 9.00 22.9898
8 1 Na 11 2.805000 6.218000 10.804000 9.00 22.9898
9 1 Na 11 12.047000 13.974000 18.608000 9.00 22.9898
10 1 Na 11 17.681000 3.769000 5.314000 9.00 22.9898
11 1 Na 11 13.942000 13.227000 2.779000 9.00 22.9898
12 1 Na 11 19.173000 2.941000 13.682000 9.00 22.9898
13 1 Na 11 18.984000 13.365000 7.460000 9.00 22.9898
14 1 Na 11 14.783000 9.664000 15.841000 9.00 22.9898
15 1 Na 11 17.525000 19.061000 14.204000 9.00 22.9898
16 1 Na 11 0.905000 13.642000 6.989000 9.00 22.9898
17 1 Na 11 0.805000 12.603000 17.912000 9.00 22.9898
18 1 Na 11 4.487000 11.704000 9.795000 9.00 22.9898
19 1 Na 11 15.156000 6.583000 3.809000 9.00 22.9898
20 1 Na 11 8.429000 5.914000 12.597000 9.00 22.9898
21 1 Na 11 10.513000 1.011000 16.163000 9.00 22.9898
22 1 Na 11 12.995000 7.697000 1.014000 9.00 22.9898
23 1 Na 11 11.080000 14.405000 0.649000 9.00 22.9898
24 1 Na 11 18.491000 7.384000 9.845000 9.00 22.9898
25 1 Na 11 9.323000 11.974000 0.706000 9.00 22.9898
26 1 Na 11 15.050000 14.617000 18.965000 9.00 22.9898
27 1 Na 11 7.331000 19.041000 3.935000 9.00 22.9898
28 1 Na 11 1.914000 12.230000 3.224000 9.00 22.9898
29 1 Na 11 13.963000 12.287000 11.989000 9.00 22.9898
30 1 Na 11 14.423000 18.813000 3.582000 9.00 22.9898
31 1 Na 11 5.106000 3.066000 7.470000 9.00 22.9898
32 1 Na 11 3.821000 12.853000 6.711000 9.00 22.9898
33 1 Na 11 5.791000 8.618000 14.473000 9.00 22.9898
34 1 Na 11 0.870000 3.502000 4.082000 9.00 22.9898
35 1 Na 11 5.943000 10.809000 6.152000 9.00 22.9898
36 1 Na 11 13.125000 19.042000 0.841000 9.00 22.9898
37 1 Na 11 3.631000 15.867000 11.526000 9.00 22.9898
38 1 Na 11 8.872000 6.098000 5.525000 9.00 22.9898
39 1 Na 11 18.180000 0.859000 5.823000 9.00 22.9898
40 1 Na 11 0.865000 3.147000 7.061000 9.00 22.9898
41 1 Na 11 3.147000 1.172000 18.397000 9.00 22.9898
42 1 Na 11 2.171000 13.519000 10.360000 9.00 22.9898
43 1 Na 11 10.221000 7.246000 3.108000 9.00 22.9898
44 1 Na 11 10.187000 4.716000 7.834000 9.00 22.9898
45 1 Na 11 8.050000 2.613000 7.819000 9.00 22.9898
46 1 Na 11 11.636000 5.511000 12.733000 9.00 22.9898
47 1 Na 11 10.143000 4.015000 18.893000 9.00 22.9898
48 1 Na 11 9.725000 9.143000 18.852000 9.00 22.9898
49 1 Na 11 2.836000 9.044000 14.215000 9.00 22.9898
50 1 Na 11 3.112000 19.078000 11.796000 9.00 22.9898
51 1 Na 11 15.432000 1.998000 6.212000 9.00 22.9898
52 1 Na 11 18.948000 13.062000 10.442000 9.00 22.9898
53 1 Na 11 0.906000 7.467000 0.852000 9.00 22.9898
54 1 Na 11 10.886000 8.106000 11.211000 9.00 22.9898
55 1 Na 11 0.867000 10.924000 5.720000 9.00 22.9898
56 1 Na 11 0.604000 4.386000 9.922000 9.00 22.9898
57 1 Na 11 2.560000 14.789000 18.972000 9.00 22.9898
58 1 Na 11 0.861000 11.286000 8.844000 9.00 22.9898
59 1 Na 11 6.021000 12.120000 18.878000 9.00 22.9898
60 1 Na 11 14.666000 9.659000 9.972000 9.00 22.9898
61 1 Na 11 12.005000 14.727000 10.597000 9.00 22.9898
62 1 Na 11 16.262000 5.906000 0.784000 9.00 22.9898
63 1 Na 11 7.449000 12.712000 16.307000 9.00 22.9898
64 1 Na 11 13.733000 7.180000 11.380000 9.00 22.9898
65 1 Na 11 14.784000 16.931000 11.862000 9.00 22.9898
66 1 Na 11 11.968000 7.035000 8.497000 9.00 22.9898
67 1 Na 11 2.968000 10.823000 19.008000 9.00 22.9898
68 1 Na 11 14.085000 11.784000 19.028000 9.00 22.9898
69 1 Na 11 0.693000 19.073000 10.030000 9.00 22.9898
70 1 Na 11 18.908000 15.676000 5.556000 9.00 22.9898
71 1 Na 11 6.498000 13.068000 8.044000 9.00 22.9898
72 1 Na 11 10.907000 3.877000 15.140000 9.00 22.9898
73 1 Na 11 10.482000 14.496000 16.027000 9.00 22.9898
74 1 Na 11 11.780000 13.756000 13.426000 9.00 22.9898
75 1 Na 11 9.158000 15.574000 10.189000 9.00 22.9898
76 1 Na 11 2.958000 1.001000 7.118000 9.00 22.9898
77 1 Na 11 18.565000 3.160000 0.849000 9.00 22.9898
78 1 Na 11 6.901000 0.848000 15.061000 9.00 22.9898
79 1 Na 11 12.877000 6.305000 5.735000 9.00 22.9898
80 1 Na 11 10.072000 4.642000 1.431000 9.00 22.9898
81 1 Na 11 10.140000 19.158000 1.093000 9.00 22.9898
82 1 Na 11 8.905000 16.466000 0.631000 9.00 22.9898
83 1 Na 11 18.998000 8.811000 7.028000 9.00 22.9898
84 1 Na 11 6.955000 5.413000 7.720000 9.00 22.9898
85 1 Na 11 0.877000 1.072000 9.277000 9.00 22.9898
86 1 Na 11 5.080000 9.906000 17.086000 9.00 22.9898
87 1 Na 11 2.428000 10.519000 0.817000 9.00 22.9898
88 1 Na 11 0.819000 1.141000 2.232000 9.00 22.9898
89 1 Na 11 5.401000 18.157000 9.918000 9.00 22.9898
90 1 Na 11 13.599000 2.722000 18.864000 9.00 22.9898
91 1 Na 11 8.163000 2.595000 17.145000 9.00 22.9898
92 1 Na 11 1.039000 3.246000 18.897000 9.00 22.9898
93 1 Na 11 16.088000 17.511000 5.882000 9.00 22.9898
94 1 Na 11 3.390000 3.288000 9.920000 9.00 22.9898
95 1 Na 11 11.185000 1.934000 0.781000 9.00 22.9898
96 1 Na 11 0.865000 17.240000 18.628000 9.00 22.9898
97 1 Na 11 3.814000 12.878000 16.996000 9.00 22.9898
98 1 Na 11 3.707000 9.067000 11.052000 9.00 22.9898
99 1 Na 11 9.322000 13.989000 7.651000 9.00 22.9898
100 1 Na 11 12.299000 11.671000 0.811000 9.00 22.9898
101 1 Na 11 18.945000 11.270000 5.314000 9.00 22.9898
102 1 Na 11 1.849000 1.045000 13.027000 9.00 22.9898
103 1 Na 11 13.646000 3.207000 12.497000 9.00 22.9898
104 1 Na 11 10.301000 9.150000 0.792000 9.00 22.9898
105 1 Na 11 18.923000 0.967000 8.726000 9.00 22.9898
106 1 Na 11 15.390000 13.732000 14.196000 9.00 22.9898
107 1 Na 11 1.960000 9.242000 3.489000 9.00 22.9898
108 1 Na 11 5.580000 6.533000 11.895000 9.00 22.9898
109 1 Na 11 7.765000 8.800000 4.870000 9.00 22.9898
110 1 Na 11 13.754000 17.453000 9.102000 9.00 22.9898
111 1 Na 11 18.680000 13.891000 3.157000 9.00 22.9898
112 1 Na 11 18.162000 10.340000 9.466000 9.00 22.9898
113 1 Na 11 6.177000 15.263000 10.060000 9.00 22.9898
114 1 Na 11 0.909000 8.561000 10.096000 9.00 22.9898
115 1 Na 11 0.505000 14.683000 4.209000 9.00 22.9898
116 1 Na 11 7.211000 5.188000 0.726000 9.00 22.9898
117 2 P 15 0.795000 17.871000 6.123000 5.00 30.9738
118 3 O 8 0.809000 19.070000 5.138000 6.00 15.9994
119 3 O 8 1.792000 17.324000 4.811000 6.00 15.9994
120 3 O 8 2.397000 17.550000 6.731000 6.00 15.9994
121 3 O 8 1.309000 19.212000 7.100000 6.00 15.9994
122 2 P 15 2.209000 16.208000 7.829000 5.00 30.9738
123 3 O 8 2.764000 17.309000 8.771000 6.00 15.9994
124 3 O 8 3.402000 15.821000 6.629000 6.00 15.9994
125 3 O 8 3.589000 15.435000 8.540000 6.00 15.9994
126 2 P 15 6.030000 17.149000 12.917000 5.00 30.9738
127 3 O 8 4.774000 17.524000 13.748000 6.00 15.9994
128 3 O 8 5.935000 18.878000 12.777000 6.00 15.9994
129 3 O 8 7.466000 17.850000 13.615000 6.00 15.9994
130 3 O 8 6.318000 16.421000 14.467000 6.00 15.9994
131 2 P 15 8.776000 17.321000 12.592000 5.00 30.9738
132 3 O 8 9.180000 16.711000 13.960000 6.00 15.9994
133 3 O 8 8.785000 19.052000 12.709000 6.00 15.9994
134 3 O 8 10.385000 17.928000 12.816000 6.00 15.9994
135 2 P 15 13.402000 5.376000 17.482000 5.00 30.9738
136 3 O 8 11.996000 6.013000 17.639000 6.00 15.9994
137 3 O 8 13.315000 6.527000 16.185000 6.00 15.9994
138 3 O 8 14.651000 6.573000 17.707000 6.00 15.9994
139 3 O 8 13.370000 5.926000 19.130000 6.00 15.9994
140 2 P 15 16.153000 5.704000 17.526000 5.00 30.9738
141 3 O 8 16.270000 6.236000 18.980000 6.00 15.9994
142 3 O 8 16.114000 7.045000 16.425000 6.00 15.9994
143 3 O 8 17.671000 6.542000 17.501000 6.00 15.9994
144 2 P 15 12.955000 3.750000 2.383000 5.00 30.9738
145 3 O 8 12.710000 5.245000 2.718000 6.00 15.9994
146 3 O 8 13.572000 4.597000 0.998000 6.00 15.9994
147 3 O 8 14.661000 3.421000 2.236000 6.00 15.9994
148 3 O 8 13.708000 3.963000 3.933000 6.00 15.9994
149 2 P 15 14.768000 1.715000 1.887000 5.00 30.9738
150 3 O 8 15.551000 1.812000 3.224000 6.00 15.9994
151 3 O 8 15.604000 2.618000 0.663000 6.00 15.9994
152 3 O 8 16.287000 0.978000 1.489000 6.00 15.9994
153 2 P 15 13.220000 8.874000 3.829000 5.00 30.9738
154 3 O 8 12.154000 9.715000 3.079000 6.00 15.9994
155 3 O 8 14.093000 10.278000 3.296000 6.00 15.9994
156 3 O 8 13.814000 9.731000 5.227000 6.00 15.9994
157 3 O 8 11.931000 9.042000 4.980000 6.00 15.9994
158 2 P 15 14.972000 8.654000 5.964000 5.00 30.9738
159 3 O 8 13.927000 8.819000 7.100000 6.00 15.9994
160 3 O 8 15.719000 10.187000 5.642000 6.00 15.9994
161 3 O 8 15.947000 9.172000 7.302000 6.00 15.9994
162 2 P 15 14.900000 12.429000 8.844000 5.00 30.9738
163 3 O 8 16.071000 12.452000 9.862000 6.00 15.9994
164 3 O 8 14.741000 13.968000 9.632000 6.00 15.9994
165 3 O 8 15.089000 13.691000 7.656000 6.00 15.9994
166 3 O 8 16.304000 12.092000 7.879000 6.00 15.9994
167 2 P 15 13.724000 13.517000 6.584000 5.00 30.9738
168 3 O 8 14.915000 13.303000 5.613000 6.00 15.9994
169 3 O 8 13.775000 15.135000 7.211000 6.00 15.9994
170 3 O 8 13.411000 14.685000 5.339000 6.00 15.9994
171 2 P 15 2.151000 6.763000 6.586000 5.00 30.9738
172 3 O 8 0.729000 6.213000 6.876000 6.00 15.9994
173 3 O 8 1.206000 8.186000 6.896000 6.00 15.9994
174 3 O 8 2.799000 7.573000 7.988000 6.00 15.9994
175 3 O 8 2.400000 5.597000 7.849000 6.00 15.9994
176 2 P 15 4.391000 8.105000 7.513000 5.00 30.9738
177 3 O 8 4.716000 7.160000 8.700000 6.00 15.9994
178 3 O 8 3.468000 9.457000 8.089000 6.00 15.9994
179 3 O 8 5.341000 9.117000 8.552000 6.00 15.9994
180 2 P 15 8.205000 14.772000 4.985000 5.00 30.9738
181 3 O 8 6.824000 14.968000 4.306000 6.00 15.9994
182 3 O 8 7.415000 13.241000 5.195000 6.00 15.9994
183 3 O 8 9.131000 13.544000 4.162000 6.00 15.9994
184 3 O 8 8.596000 15.332000 3.388000 6.00 15.9994
185 2 P 15 10.647000 13.463000 5.020000 5.00 30.9738
186 3 O 8 11.113000 13.866000 3.596000 6.00 15.9994
187 3 O 8 9.920000 11.889000 4.965000 6.00 15.9994
188 3 O 8 11.820000 12.241000 4.647000 6.00 15.9994
189 2 P 15 7.743000 13.117000 13.193000 5.00 30.9738
190 3 O 8 7.664000 14.535000 12.569000 6.00 15.9994
191 3 O 8 6.145000 13.190000 12.518000 6.00 15.9994
192 3 O 8 7.597000 11.890000 11.963000 6.00 15.9994
193 3 O 8 9.128000 13.195000 12.148000 6.00 15.9994
194 2 P 15 7.728000 10.373000 12.813000 5.00 30.9738
195 3 O 8 8.938000 10.297000 11.844000 6.00 15.9994
196 3 O 8 6.256000 10.405000 11.895000 6.00 15.9994
197 3 O 8 7.463000 8.866000 11.997000 6.00 15.9994
198 2 P 15 17.325000 7.590000 12.714000 5.00 30.9738
199 3 O 8 17.178000 6.379000 13.672000 6.00 15.9994
200 3 O 8 15.781000 7.839000 13.469000 6.00 15.9994
201 3 O 8 17.372000 9.086000 13.609000 6.00 15.9994
202 3 O 8 18.774000 7.632000 13.671000 6.00 15.9994
203 2 P 15 17.563000 10.333000 12.404000 5.00 30.9738
204 3 O 8 18.844000 10.523000 13.260000 6.00 15.9994
205 3 O 8 16.166000 10.667000 13.378000 6.00 15.9994
206 3 O 8 17.484000 12.011000 12.836000 6.00 15.9994
207 2 P 15 6.370000 3.986000 15.107000 5.00 30.9738
208 3 O 8 5.773000 3.996000 13.675000 6.00 15.9994
209 3 O 8 6.302000 5.671000 14.693000 6.00 15.9994
210 3 O 8 5.307000 4.797000 16.226000 6.00 15.9994
211 3 O 8 4.902000 3.071000 15.257000 6.00 15.9994
212 2 P 15 6.099000 4.678000 17.776000 5.00 30.9738
213 3 O 8 4.768000 3.928000 18.045000 6.00 15.9994
214 3 O 8 5.760000 6.342000 17.416000 6.00 15.9994
215 3 O 8 5.473000 5.508000 19.165000 6.00 15.9994
216 2 P 15 11.449000 10.930000 9.032000 5.00 30.9738
217 3 O 8 11.906000 12.378000 8.716000 6.00 15.9994
218 3 O 8 10.159000 11.920000 9.643000 6.00 15.9994
219 3 O 8 9.985000 10.540000 8.169000 6.00 15.9994
220 3 O 8 11.787000 10.902000 7.329000 6.00 15.9994
221 2 P 15 9.621000 8.892000 8.607000 5.00 30.9738
222 3 O 8 9.801000 8.776000 7.070000 6.00 15.9994
223 3 O 8 8.256000 9.905000 8.953000 6.00 15.9994
224 3 O 8 8.139000 8.141000 8.109000 6.00 15.9994
225 2 P 15 15.039000 1.987000 15.239000 5.00 30.9738
226 4 S 16 15.755000 1.442000 17.217000 6.00 32.0650
227 2 P 15 17.843000 1.989000 16.960000 5.00 30.9738
228 4 S 16 16.416000 1.771000 13.588000 6.00 32.0650
229 4 S 16 13.200000 0.951000 14.796000 6.00 32.0650
230 4 S 16 18.804000 2.119000 18.886000 6.00 32.0650
231 4 S 16 18.977000 0.694000 15.658000 6.00 32.0650
232 4 S 16 17.946000 3.636000 16.322000 6.00 32.0650
233 4 S 16 14.579000 3.693000 15.304000 6.00 32.0650
234 2 P 15 1.776000 15.022000 14.156000 5.00 30.9738
235 4 S 16 0.612000 13.667000 12.918000 6.00 32.0650
236 2 P 15 1.618000 11.813000 13.445000 5.00 30.9738
237 4 S 16 3.851000 14.527000 14.493000 6.00 32.0650
238 4 S 16 1.617000 17.040000 13.412000 6.00 32.0650
239 4 S 16 0.406000 10.133000 12.846000 6.00 32.0650
240 4 S 16 3.616000 11.598000 12.658000 6.00 32.0650
241 4 S 16 1.702000 11.670000 15.206000 6.00 32.0650
242 4 S 16 0.996000 15.074000 15.743000 6.00 32.0650
243 2 P 15 6.235000 1.662000 10.916000 5.00 30.9738
244 4 S 16 8.165000 0.664000 10.944000 6.00 32.0650
245 2 P 15 9.319000 2.234000 11.909000 5.00 30.9738
246 4 S 16 6.229000 3.813000 10.720000 6.00 32.0650
247 4 S 16 4.962000 0.787000 9.411000 6.00 32.0650
248 4 S 16 11.186000 1.428000 12.627000 6.00 32.0650
249 4 S 16 9.690000 3.979000 10.693000 6.00 32.0650
250 4 S 16 8.487000 2.756000 13.381000 6.00 32.0650
251 4 S 16 5.432000 1.283000 12.446000 6.00 32.0650
252 2 P 15 11.906000 1.693000 7.551000 5.00 30.9738
253 4 S 16 10.167000 0.988000 6.454000 6.00 32.0650
254 2 P 15 10.684000 1.782000 4.497000 5.00 30.9738
255 4 S 16 12.794000 3.557000 6.916000 6.00 32.0650
256 4 S 16 11.477000 1.771000 9.664000 6.00 32.0650
257 4 S 16 9.478000 0.829000 2.984000 6.00 32.0650
258 4 S 16 10.540000 3.927000 4.311000 6.00 32.0650
259 4 S 16 12.337000 1.303000 4.087000 6.00 32.0650
260 4 S 16 13.155000 0.450000 7.400000 6.00 32.0650
261 2 P 15 17.379000 11.096000 17.610000 5.00 30.9738
262 4 S 16 16.032000 12.656000 16.921000 6.00 32.0650
263 2 P 15 17.436000 14.315000 16.931000 5.00 30.9738
264 4 S 16 18.954000 11.673000 18.972000 6.00 32.0650
265 4 S 16 16.259000 9.453000 18.444000 6.00 32.0650
266 4 S 16 16.634000 15.953000 15.779000 6.00 32.0650
267 4 S 16 18.023000 15.009000 18.888000 6.00 32.0650
268 4 S 16 18.899000 13.853000 16.049000 6.00 32.0650
269 4 S 16 18.162000 10.415000 16.178000 6.00 32.0650
270 2 P 15 12.978000 18.230000 14.457000 5.00 30.9738
271 4 S 16 14.894000 18.376000 15.473000 6.00 32.0650
272 2 P 15 14.211000 17.972000 17.497000 5.00 30.9738
273 4 S 16 11.221000 18.835000 15.557000 6.00 32.0650
274 4 S 16 13.051000 19.268000 12.568000 6.00 32.0650
275 4 S 16 15.897000 17.478000 18.748000 6.00 32.0650
276 4 S 16 13.056000 19.550000 18.408000 6.00 32.0650
277 4 S 16 13.232000 16.498000 17.503000 6.00 32.0650
278 4 S 16 12.751000 16.532000 14.019000 6.00 32.0650
279 2 P 15 11.747000 10.781000 15.281000 5.00 30.9738
280 4 S 16 11.579000 8.959000 16.454000 6.00 32.0650
281 2 P 15 9.651000 8.282000 15.714000 5.00 30.9738
282 4 S 16 9.919000 11.822000 14.795000 6.00 32.0650
283 4 S 16 13.140000 12.142000 16.207000 6.00 32.0650
284 4 S 16 9.364000 6.207000 16.225000 6.00 32.0650
285 4 S 16 7.956000 9.444000 16.374000 6.00 32.0650
286 4 S 16 9.666000 8.286000 13.945000 6.00 32.0650
287 4 S 16 12.513000 10.342000 13.748000 6.00 32.0650
288 2 P 15 2.979000 15.142000 1.617000 5.00 30.9738
289 4 S 16 3.242000 17.048000 0.607000 6.00 32.0650
290 2 P 15 4.904000 17.805000 1.786000 5.00 30.9738
291 4 S 16 3.433000 15.064000 3.728000 6.00 32.0650
292 4 S 16 0.994000 14.376000 1.268000 6.00 32.0650
293 4 S 16 5.838000 19.452000 0.753000 6.00 32.0650
294 4 S 16 4.409000 18.387000 3.804000 6.00 32.0650
295 4 S 16 6.176000 16.577000 1.864000 6.00 32.0650
296 4 S 16 4.047000 13.980000 0.819000 6.00 32.0650
297 2 P 15 17.756000 4.399000 10.660000 5.00 30.9738
298 4 S 16 15.797000 5.005000 11.381000 6.00 32.0650
299 2 P 15 14.655000 4.594000 9.577000 5.00 30.9738
300 4 S 16 18.178000 4.692000 8.561000 6.00 32.0650
301 4 S 16 19.307000 5.310000 11.850000 6.00 32.0650
302 4 S 16 12.551000 4.542000 10.046000 6.00 32.0650
303 4 S 16 15.011000 5.950000 7.937000 6.00 32.0650
304 4 S 16 15.007000 2.952000 9.020000 6.00 32.0650
305 4 S 16 17.914000 2.667000 10.979000 6.00 32.0650
306 2 P 15 4.466000 1.695000 2.307000 5.00 30.9738
307 4 S 16 4.875000 3.806000 1.996000 6.00 32.0650
308 2 P 15 5.235000 4.368000 4.065000 5.00 30.9738
309 4 S 16 3.517000 1.129000 4.163000 6.00 32.0650
310 4 S 16 3.350000 0.895000 0.643000 6.00 32.0650
311 4 S 16 6.221000 6.284000 4.137000 6.00 32.0650
312 4 S 16 3.485000 4.392000 5.327000 6.00 32.0650
313 4 S 16 6.413000 3.257000 4.779000 6.00 32.0650
314 4 S 16 6.018000 0.850000 2.244000 6.00 32.0650
315 2 P 15 5.304000 8.792000 1.909000 5.00 30.9738
316 4 S 16 5.419000 10.631000 0.757000 6.00 32.0650
317 2 P 15 6.216000 11.928000 2.309000 5.00 30.9738
318 4 S 16 4.896000 8.966000 4.023000 6.00 32.0650
319 4 S 16 3.900000 7.427000 1.004000 6.00 32.0650
320 4 S 16 6.999000 13.729000 1.420000 6.00 32.0650
321 4 S 16 4.831000 12.427000 3.887000 6.00 32.0650
322 4 S 16 7.634000 11.165000 3.042000 6.00 32.0650
323 4 S 16 6.869000 7.982000 1.752000 6.00 32.0650
324 2 P 15 15.207000 16.023000 1.969000 5.00 30.9738
325 4 S 16 15.885000 17.911000 1.131000 6.00 32.0650
326 2 P 15 17.957000 17.821000 1.784000 5.00 30.9738
327 4 S 16 16.137000 15.357000 3.801000 6.00 32.0650
328 4 S 16 13.063000 16.033000 2.199000 6.00 32.0650
329 4 S 16 19.129000 19.257000 0.682000 6.00 32.0650
330 4 S 16 18.263000 18.090000 3.903000 6.00 32.0650
331 4 S 16 18.652000 16.261000 1.321000 6.00 32.0650
332 4 S 16 15.514000 14.776000 0.753000 6.00 32.0650
333 2 P 15 7.858000 18.074000 7.586000 5.00 30.9738
334 4 S 16 9.359000 18.546000 6.086000 6.00 32.0650
335 2 P 15 11.132000 18.086000 7.257000 5.00 30.9738
336 4 S 16 8.377000 18.419000 9.655000 6.00 32.0650
337 4 S 16 6.000000 19.066000 7.124000 6.00 32.0650
338 4 S 16 12.837000 17.895000 5.950000 6.00 32.0650
339 4 S 16 11.572000 19.482000 8.842000 6.00 32.0650
340 4 S 16 10.963000 16.476000 7.973000 6.00 32.0650
341 4 S 16 7.490000 16.351000 7.429000 6.00 32.0650
342 2 P 15 8.249000 17.465000 18.233000 5.00 30.9738
343 4 S 16 7.224000 18.377000 16.548000 6.00 32.0650
344 2 P 15 5.178000 17.981000 17.169000 5.00 30.9738
345 4 S 16 7.306000 15.760000 19.166000 6.00 32.0650
346 4 S 16 10.280000 16.976000 17.699000 6.00 32.0650
347 4 S 16 3.822000 19.215000 16.034000 6.00 32.0650
348 4 S 16 4.567000 15.915000 17.050000 6.00 32.0650
349 4 S 16 4.954000 18.526000 18.837000 6.00 32.0650
350 4 S 16 8.408000 18.710000 19.480000 6.00 32.0650
351 2 P 15 1.847000 5.295000 14.574000 5.00 30.9738
352 4 S 16 0.652000 7.089000 14.852000 6.00 32.0650
353 2 P 15 1.354000 7.632000 16.837000 5.00 30.9738
354 4 S 16 2.315000 4.129000 16.331000 6.00 32.0650
355 4 S 16 0.957000 4.028000 13.072000 6.00 32.0650
356 4 S 16 0.817000 9.676000 17.264000 6.00 32.0650
357 4 S 16 0.679000 6.345000 18.433000 6.00 32.0650
358 4 S 16 3.123000 7.646000 16.852000 6.00 32.0650
359 4 S 16 3.387000 5.801000 13.868000 6.00 32.0650
360 2 P 15 16.810000 10.738000 1.622000 5.00 30.9738
361 4 S 16 16.224000 8.670000 1.947000 6.00 32.0650
362 2 P 15 18.198000 7.834000 2.308000 5.00 30.9738
363 4 S 16 18.739000 11.094000 0.717000 6.00 32.0650
364 4 S 16 15.281000 11.786000 0.520000 6.00 32.0650
365 4 S 16 18.008000 5.890000 3.221000 6.00 32.0650
366 4 S 16 19.474000 7.712000 0.572000 6.00 32.0650
367 4 S 16 19.030000 8.800000 3.536000 6.00 32.0650
368 4 S 16 16.832000 11.526000 3.205000 6.00 32.0650
369 2 P 15 17.304000 17.950000 9.165000 5.00 30.9738
370 4 S 16 17.398000 18.281000 11.311000 6.00 32.0650
371 2 P 15 18.169000 16.334000 11.898000 5.00 30.9738
372 4 S 16 16.883000 15.943000 8.485000 6.00 32.0650
373 4 S 16 15.924000 19.335000 8.253000 6.00 32.0650
374 4 S 16 18.930000 16.431000 13.913000 6.00 32.0650
375 4 S 16 16.770000 14.701000 11.717000 6.00 32.0650
376 4 S 16 19.594000 15.948000 10.923000 6.00 32.0650
377 4 S 16 18.881000 18.398000 8.501000 6.00 32.0650
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 30
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 5.00E-05
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
--------------------------------------------------------
Outer loop SCF in use
No variables optimised in outer loop
eps_scf 4.50E-05
max_scf 200
No outer loop optimization
step_size 5.00E-01
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 144 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 250.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -135 134 Points: 270
PW_GRID| Bounds 2 -135 134 Points: 270
PW_GRID| Bounds 3 -135 134 Points: 270
PW_GRID| Volume element (a.u.^3) 0.2743E-02 Volume (a.u.^3) 53986.6767
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 136687.5 136890 136620
PW_GRID| G-Rays 506.2 507 506
PW_GRID| Real Space Points 136687.5 145800 72900
PW_GRID| Information for grid number 2
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 144 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 83.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -80 79 Points: 160
PW_GRID| Bounds 2 -80 79 Points: 160
PW_GRID| Bounds 3 -80 79 Points: 160
PW_GRID| Volume element (a.u.^3) 0.1318E-01 Volume (a.u.^3) 53986.6767
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 28444.4 28800 28160
PW_GRID| G-Rays 177.8 180 176
PW_GRID| Real Space Points 28444.4 51200 25600
PW_GRID| Information for grid number 3
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 27.8
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -45 44 Points: 90
PW_GRID| Bounds 2 -45 44 Points: 90
PW_GRID| Bounds 3 -45 44 Points: 90
PW_GRID| Volume element (a.u.^3) 0.7406E-01 Volume (a.u.^3) 53986.6767
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 5062.5 5220 4950
PW_GRID| G-Rays 56.2 58 55
PW_GRID| Real Space Points 5062.5 5760 4410
PW_GRID| Information for grid number 4
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 9.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -27 26 Points: 54
PW_GRID| Bounds 2 -27 26 Points: 54
PW_GRID| Bounds 3 -27 26 Points: 54
PW_GRID| Volume element (a.u.^3) 0.3429 Volume (a.u.^3) 53986.6767
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 1093.5 1188 1026
PW_GRID| G-Rays 20.2 22 19
PW_GRID| Real Space Points 1093.5 1350 864
PW_GRID| Information for grid number 5
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 3.1
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -15 14 Points: 30
PW_GRID| Bounds 2 -15 14 Points: 30
PW_GRID| Bounds 3 -15 14 Points: 30
PW_GRID| Volume element (a.u.^3) 2.000 Volume (a.u.^3) 53986.6767
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 187.5 210 150
PW_GRID| G-Rays 6.2 7 5
PW_GRID| Real Space Points 187.5 270 120
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -135 134 Points: 270
RS_GRID| Bounds 2 -135 134 Points: 270
RS_GRID| Bounds 3 -135 134 Points: 270
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 28
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 28
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 28
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 123.5 124 123
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 101.0 101 101
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 101.0 101 101
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -80 79 Points: 160
RS_GRID| Bounds 2 -80 79 Points: 160
RS_GRID| Bounds 3 -80 79 Points: 160
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 26
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 26
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 26
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 92.0 92 92
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 78.7 79 78
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 78.7 79 78
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -45 44 Points: 90
RS_GRID| Bounds 2 -45 44 Points: 90
RS_GRID| Bounds 3 -45 44 Points: 90
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -27 26 Points: 54
RS_GRID| Bounds 2 -27 26 Points: 54
RS_GRID| Bounds 3 -27 26 Points: 54
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 5
RS_GRID| Bounds 1 -15 14 Points: 30
RS_GRID| Bounds 2 -15 14 Points: 30
RS_GRID| Bounds 3 -15 14 Points: 30
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 31 -1
1 31 -1
2 32 -1
3 31 -1
4 31 -1
5 33 -1
6 31 -1
7 31 -1
8 31 -1
9 31 -1
10 33 -1
11 31 -1
Sum 377 -1
DISTRIBUTION OF THE PARTICLES (COLUMNS)
Process col Number of particles Number of matrix columns
0 31 -1
1 31 -1
2 32 -1
3 31 -1
4 31 -1
5 33 -1
6 31 -1
7 31 -1
8 31 -1
9 31 -1
10 33 -1
11 31 -1
Sum 377 -1
*******************************************************************************
*** STARTING CELL OPTIMIZATION ***
*** BFGS ***
*******************************************************************************
CELL| Volume [angstrom^3]: 8000.000
CELL| Vector a [angstrom]: 20.000 0.000 0.000 |a| = 20.000
CELL| Vector b [angstrom]: 0.000 20.000 0.000 |b| = 20.000
CELL| Vector c [angstrom]: 0.000 0.000 20.000 |c| = 20.000
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
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 209558
Total number of matrix elements: 65623552
Average number of particle pairs: 1456
Maximum number of particle pairs: 1798
Average number of matrix element: 455720
Maximum number of matrix elements: 501700
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 71212
Percentage non-zero blocks: 99.94
Average number of blocks per CPU: 495
Maximum number of blocks per CPU: 616
Average number of matrix elements per CPU: 160239
Maximum number of matrix elements per CPU: 180582
Number of electrons: 2552
Number of occupied orbitals: 1276
Number of molecular orbitals: 1276
Number of orbital functions: 6786
Number of independent orbital functions: 6786
Extrapolation method: initial_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 0.462812E-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
Guess for atomic kind: P
Electronic structure
Total number of core electrons 10.00
Total number of valence electrons 5.00
Total number of electrons 15.00
Multiplicity not specified
S [ 2.00 2.00] 2.00
P [ 6.00] 3.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.604230 -5.982591000253
2 0.386995 -6.206947088963
3 0.285649E-01 -6.296829979475
4 0.663801E-03 -6.297299182174
5 0.298220E-04 -6.297299338667
6 0.211356E-06 -6.297299339198
Energy components [Hartree] Total Energy :: -6.297299339198
Band Energy :: -1.513456725991
Kinetic Energy :: 2.371229530442
Potential Energy :: -8.668528869640
Virial (-V/T) :: 3.655710574768
Core Energy :: -10.068044838595
XC Energy :: -1.456832737772
Coulomb Energy :: 5.227578237170
Total Pseudopotential Energy :: -12.500049203200
Local Pseudopotential Energy :: -13.850056793113
Nonlocal Pseudopotential Energy :: 1.350007589913
Confinement :: 0.607748341631
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.489624 -13.323357
1 1 3.000 -0.178069 -4.845513
Total Electron Density at R=0: 0.000021
Guess for atomic kind: O
Electronic structure
Total number of core electrons 2.00
Total number of valence electrons 6.00
Total number of electrons 8.00
Multiplicity not specified
S [ 2.00] 2.00
P 4.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 1.79121 -14.668139952288
2 2.56624 -14.430429946141
3 0.250640 -15.644764218111
4 0.171219E-01 -15.657016318319
5 0.528045E-03 -15.657069889814
6 0.208322E-05 -15.657069940334
7 0.216708E-06 -15.657069940335
Energy components [Hartree] Total Energy :: -15.657069940335
Band Energy :: -3.006956062800
Kinetic Energy :: 11.769433931013
Potential Energy :: -27.426503871348
Virial (-V/T) :: 2.330316311907
Core Energy :: -26.135275777638
XC Energy :: -3.152728459830
Coulomb Energy :: 13.630934297134
Total Pseudopotential Energy :: -37.939900281777
Local Pseudopotential Energy :: -39.212855955471
Nonlocal Pseudopotential Energy :: 1.272955673693
Confinement :: 0.351905731259
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.865709 -23.557151
1 1 4.000 -0.318884 -8.677283
Total Electron Density at R=0: 0.000005
Guess for atomic kind: S
Electronic structure
Total number of core electrons 10.00
Total number of valence electrons 6.00
Total number of electrons 16.00
Multiplicity not specified
S [ 2.00 2.00] 2.00
P [ 6.00] 4.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.945364 -9.387148817765
2 0.834102 -9.692503144103
3 0.102881 -9.950020469069
4 0.149837E-02 -9.953959390704
5 0.132230E-03 -9.953960386815
6 0.307883E-05 -9.953960393846
7 0.574005E-06 -9.953960393849
Energy components [Hartree] Total Energy :: -9.953960393849
Band Energy :: -2.189287222530
Kinetic Energy :: 3.753408762958
Potential Energy :: -13.707369156807
Virial (-V/T) :: 3.651978780484
Core Energy :: -16.301621428969
XC Energy :: -2.042418490442
Coulomb Energy :: 8.390079525562
Total Pseudopotential Energy :: -20.114309915844
Local Pseudopotential Energy :: -22.200637605728
Nonlocal Pseudopotential Energy :: 2.086327689884
Confinement :: 0.592797239162
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.615632 -16.752198
1 1 4.000 -0.239506 -6.517285
Total Electron Density at R=0: 0.000016
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
2552 2552.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2260.1741495771 291.8258504229
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -6135.0606746997 -5843.2348370802
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999871965
Total charge density (r-space): 0.0000128035
Total Rho_soft + Rho0_soft (g-space): -0.0000098197
1 OT CG 0.80E-01 4.2 0.01793715 -8156.4787119536 -8.16E+03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8720028578 312.1279971422
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5928.3244440194 -5616.1964498651
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999970120
Total charge density (r-space): 0.0000029880
Total Rho_soft + Rho0_soft (g-space): -0.0000194322
2 OT LS 0.11E+00 3.3 -8295.4810049012
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2234.2078558825 317.7921441175
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5886.2170087317 -5568.4248644306
Total Rho_soft + Rho1_hard - Rho1_soft -2552.0000001836
Total charge density (r-space): -0.0000001836
Total Rho_soft + Rho0_soft (g-space): -0.0000225470
3 OT CG 0.11E+00 4.2 0.00710732 -8309.1735608822 -1.53E+02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2232.8271254551 319.1728745449
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5878.7575032797 -5559.5846333908
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999953441
Total charge density (r-space): 0.0000046559
Total Rho_soft + Rho0_soft (g-space): -0.0000176937
4 OT LS 0.15E+00 3.3 -8340.2798792516
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2232.7477163623 319.2522836377
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5884.7690837913 -5565.5168068417
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999933119
Total charge density (r-space): 0.0000066881
Total Rho_soft + Rho0_soft (g-space): -0.0000156608
5 OT CG 0.15E+00 4.2 0.00579839 -8344.2350176835 -3.51E+01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.1585905132 314.8414094868
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5909.8578533572 -5595.0164603709
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999834996
Total charge density (r-space): 0.0000165004
Total Rho_soft + Rho0_soft (g-space): -0.0000058926
6 OT LS 0.18E+00 3.3 -8372.1034710830
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.6250311964 313.3749688036
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5926.1852419815 -5612.8102917979
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999813800
Total charge density (r-space): 0.0000186200
Total Rho_soft + Rho0_soft (g-space): -0.0000037877
7 OT CG 0.18E+00 4.1 0.00343261 -8373.0814837207 -2.88E+01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2241.0556508061 310.9443491939
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5936.5776869788 -5625.6333606875
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999770975
Total charge density (r-space): 0.0000229025
Total Rho_soft + Rho0_soft (g-space): 0.0000004703
8 OT LS 0.25E+00 3.3 -8384.9835461126
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2242.0586749332 309.9413250668
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5952.7075519400 -5642.7662511821
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999756911
Total charge density (r-space): 0.0000243089
Total Rho_soft + Rho0_soft (g-space): 0.0000018666
9 OT CG 0.25E+00 4.1 0.00266251 -8385.8329303846 -1.28E+01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2241.2867642411 310.7132357589
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5893.8502783006 -5583.1370655859
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999769557
Total charge density (r-space): 0.0000230443
Total Rho_soft + Rho0_soft (g-space): 0.0000006097
10 OT LS 0.28E+00 3.2 -8394.3567146911
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2241.2353552164 310.7646447836
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5891.1919162362 -5580.4272942745
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999771781
Total charge density (r-space): 0.0000228219
Total Rho_soft + Rho0_soft (g-space): 0.0000003878
11 OT CG 0.28E+00 4.1 0.00227775 -8394.5418272479 -8.71E+00
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8335774872 312.1664225128
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5830.2339970098 -5518.0675951944
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999793027
Total charge density (r-space): 0.0000206973
Total Rho_soft + Rho0_soft (g-space): -0.0000017228
12 OT LS 0.25E+00 3.2 -8400.2853121954
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9469003191 312.0530996809
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5833.3337076074 -5521.2806288651
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999790614
Total charge density (r-space): 0.0000209386
Total Rho_soft + Rho0_soft (g-space): -0.0000014827
13 OT CG 0.25E+00 4.1 0.00168060 -8400.3305913153 -5.79E+00
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.0806180532 311.9193819468
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5788.8068042030 -5476.8874425538
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999797024
Total charge density (r-space): 0.0000202976
Total Rho_soft + Rho0_soft (g-space): -0.0000021251
14 OT LS 0.32E+00 3.3 -8404.1356459817
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1709966224 311.8290033776
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5781.0535500388 -5469.2245667897
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999798716
Total charge density (r-space): 0.0000201284
Total Rho_soft + Rho0_soft (g-space): -0.0000022952
15 OT CG 0.32E+00 4.2 0.00125887 -8404.3296948146 -4.00E+00
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9698706311 312.0301293689
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5766.0815172850 -5454.0514089381
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999789780
Total charge density (r-space): 0.0000210220
Total Rho_soft + Rho0_soft (g-space): -0.0000013995
16 OT LS 0.38E+00 3.3 -8406.9159885642
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9544778181 312.0455221819
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5764.9175181680 -5452.8720171838
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999788024
Total charge density (r-space): 0.0000211976
Total Rho_soft + Rho0_soft (g-space): -0.0000012237
17 OT CG 0.38E+00 4.2 0.00112145 -8406.9870635615 -2.66E+00
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6088160441 312.3911839559
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5773.2670685105 -5460.8759060777
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999784769
Total charge density (r-space): 0.0000215231
Total Rho_soft + Rho0_soft (g-space): -0.0000008948
18 OT LS 0.30E+00 3.3 -8408.5340111283
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6618152459 312.3381847541
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5770.0871096752 -5457.7489463782
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999785429
Total charge density (r-space): 0.0000214571
Total Rho_soft + Rho0_soft (g-space): -0.0000009613
19 OT CG 0.30E+00 4.1 0.00097977 -8408.6459639748 -1.66E+00
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.7033083296 312.2966916704
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5770.9041276148 -5458.6074570928
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999788515
Total charge density (r-space): 0.0000211485
Total Rho_soft + Rho0_soft (g-space): -0.0000012704
20 OT LS 0.30E+00 3.4 -8409.8678556791
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.7004700966 312.2995299034
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5770.7691160641 -5458.4696073171
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999788436
Total charge density (r-space): 0.0000211564
Total Rho_soft + Rho0_soft (g-space): -0.0000012624
21 OT CG 0.30E+00 4.3 0.00081118 -8409.8684712233 -1.22E+00
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8314805863 312.1685194137
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5759.4709509982 -5447.3024519083
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999796762
Total charge density (r-space): 0.0000203238
Total Rho_soft + Rho0_soft (g-space): -0.0000020963
22 OT LS 0.33E+00 3.4 -8410.8012498850
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8517995198 312.1482004802
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5758.4873925075 -5446.3392122528
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999797745
Total charge density (r-space): 0.0000202255
Total Rho_soft + Rho0_soft (g-space): -0.0000021948
23 OT CG 0.33E+00 4.2 0.00070704 -8410.8111874129 -9.43E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9072400981 312.0927599019
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5743.0588093366 -5430.9660687014
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999807334
Total charge density (r-space): 0.0000192666
Total Rho_soft + Rho0_soft (g-space): -0.0000031542
24 OT LS 0.32E+00 3.3 -8411.4915810059
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9035857312 312.0964142688
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5743.6042662991 -5431.5078713374
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999806929
Total charge density (r-space): 0.0000193071
Total Rho_soft + Rho0_soft (g-space): -0.0000031137
25 OT CG 0.32E+00 4.2 0.00061102 -8411.4927768244 -6.82E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.0200706106 311.9799293894
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5734.0225221141 -5422.0426120621
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999806626
Total charge density (r-space): 0.0000193374
Total Rho_soft + Rho0_soft (g-space): -0.0000030846
26 OT LS 0.36E+00 3.4 -8412.0686110328
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.0405478376 311.9594521624
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5732.9530434013 -5420.9936105820
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999806569
Total charge density (r-space): 0.0000193431
Total Rho_soft + Rho0_soft (g-space): -0.0000030791
27 OT CG 0.36E+00 4.3 0.00053450 -8412.0775787434 -5.85E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9765680797 312.0234319203
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5733.3392013437 -5421.3157889998
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999804236
Total charge density (r-space): 0.0000195764
Total Rho_soft + Rho0_soft (g-space): -0.0000028451
28 OT LS 0.35E+00 3.4 -8412.5128733174
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9776191357 312.0223808643
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5733.2869611021 -5421.2645998086
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999804292
Total charge density (r-space): 0.0000195708
Total Rho_soft + Rho0_soft (g-space): -0.0000028508
29 OT CG 0.35E+00 4.4 0.00049755 -8412.5131086995 -4.36E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9743985624 312.0256014376
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5736.1091987271 -5424.0836170619
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999802276
Total charge density (r-space): 0.0000197724
Total Rho_soft + Rho0_soft (g-space): -0.0000026491
30 OT LS 0.32E+00 3.5 -8412.8527409673
Leaving inner SCF loop after reaching 30 steps.
Electronic density on regular grids: -2239.9743985624 312.0256014376
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5736.1091987271 -5424.0836170619
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999802276
Total charge density (r-space): 0.0000197724
Total Rho_soft + Rho0_soft (g-space): -0.0000026491
Overlap energy of the core charge distribution: 0.00005451622215
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5325.22422677418854
Hartree energy: 6227.39639710082702
Exchange-correlation energy: -1091.29144935246063
GAPW| Exc from hard and soft atomic rho1: -399.77956763212433
GAPW| local Eh = 1 center integrals: 48.76861014641347
Total energy: -8412.85274096734065
outer SCF iter = 1 RMS gradient = 0.50E-03 energy = -8412.8527409673
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9733659297 312.0266340703
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5735.7215520297 -5423.6949377126
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999802468
Total charge density (r-space): 0.0000197532
Total Rho_soft + Rho0_soft (g-space): -0.0000026682
1 OT CG 0.80E-01 9.4 0.00119437 -8412.8564140038 -3.43E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.0059065736 311.9940934264
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5730.2504273362 -5418.2563535905
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999803193
Total charge density (r-space): 0.0000196807
Total Rho_soft + Rho0_soft (g-space): -0.0000027410
2 OT LS 0.45E-01 3.0 -8412.9690408863
Trace(PS): 2551.9999999999
Electronic density on regular grids: -2239.9913764123 312.0086235877
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5732.6409455990 -5420.6323417256
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999802856
Total charge density (r-space): 0.0000197144
Total Rho_soft + Rho0_soft (g-space): -0.0000027072
3 OT CG 0.45E-01 4.3 0.00137294 -8413.1348212297 -2.78E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.0549408502 311.9450591498
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5727.7043582685 -5415.7593186742
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999804445
Total charge density (r-space): 0.0000195555
Total Rho_soft + Rho0_soft (g-space): -0.0000028667
4 OT LS 0.46E-01 3.3 -8413.5077930571
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.0558582419 311.9441417581
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5727.6402483419 -5415.6961261371
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999804466
Total charge density (r-space): 0.0000195534
Total Rho_soft + Rho0_soft (g-space): -0.0000028688
5 OT CG 0.46E-01 4.4 0.00143096 -8413.5078444416 -3.73E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.0940232202 311.9059767798
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5723.1978867371 -5411.2919291441
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999808132
Total charge density (r-space): 0.0000191868
Total Rho_soft + Rho0_soft (g-space): -0.0000032357
6 OT LS 0.35E-01 3.4 -8413.7868681601
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.0877775288 311.9122224712
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5724.1985702473 -5412.2863670478
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999807283
Total charge density (r-space): 0.0000192717
Total Rho_soft + Rho0_soft (g-space): -0.0000031507
7 OT CG 0.35E-01 4.4 0.00127280 -8413.8164969306 -3.09E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.0804646361 311.9195353639
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5721.2625937976 -5409.3430773977
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999810360
Total charge density (r-space): 0.0000189640
Total Rho_soft + Rho0_soft (g-space): -0.0000034583
8 OT LS 0.31E-01 3.4 -8414.0311814543
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.0817173974 311.9182826026
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5721.5712707670 -5409.6530071616
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999810027
Total charge density (r-space): 0.0000189973
Total Rho_soft + Rho0_soft (g-space): -0.0000034249
9 OT CG 0.31E-01 4.3 0.00105438 -8414.0343798194 -2.18E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.0636245200 311.9363754800
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5719.5318304151 -5407.5954737370
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999811981
Total charge density (r-space): 0.0000188019
Total Rho_soft + Rho0_soft (g-space): -0.0000036201
10 OT LS 0.32E-01 3.5 -8414.1864200048
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.0633102395 311.9366897605
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5719.5012190790 -5407.5645481174
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999812011
Total charge density (r-space): 0.0000187989
Total Rho_soft + Rho0_soft (g-space): -0.0000036230
11 OT CG 0.32E-01 4.3 0.00087768 -8414.1864696900 -1.52E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.0548728054 311.9451271946
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5717.4031317142 -5405.4580232296
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999812900
Total charge density (r-space): 0.0000187100
Total Rho_soft + Rho0_soft (g-space): -0.0000037119
12 OT LS 0.39E-01 3.4 -8414.3112874812
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.0523995074 311.9476004926
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5716.9496214353 -5405.0020396340
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999813087
Total charge density (r-space): 0.0000186913
Total Rho_soft + Rho0_soft (g-space): -0.0000037305
13 OT CG 0.39E-01 4.3 0.00078086 -8414.3157041332 -1.29E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.0642004666 311.9357995334
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5714.7703259127 -5402.8345450621
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999813172
Total charge density (r-space): 0.0000186828
Total Rho_soft + Rho0_soft (g-space): -0.0000037391
14 OT LS 0.42E-01 3.4 -8414.4259163002
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.0648405532 311.9351594468
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5714.5920955574 -5402.6569547934
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999813172
Total charge density (r-space): 0.0000186828
Total Rho_soft + Rho0_soft (g-space): -0.0000037390
15 OT CG 0.42E-01 4.4 0.00070712 -8414.4266385529 -1.11E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.0947757003 311.9052242997
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5713.2948000684 -5401.3895945002
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999812685
Total charge density (r-space): 0.0000187315
Total Rho_soft + Rho0_soft (g-space): -0.0000036906
16 OT LS 0.43E-01 3.4 -8414.5202180501
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.0955884909 311.9044115091
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5713.2565514233 -5401.3521586474
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999812667
Total charge density (r-space): 0.0000187333
Total Rho_soft + Rho0_soft (g-space): -0.0000036889
17 OT CG 0.43E-01 4.3 0.00064342 -8414.5203174380 -9.37E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1329135875 311.8670864125
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5713.7606702444 -5401.8936026180
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999812139
Total charge density (r-space): 0.0000187861
Total Rho_soft + Rho0_soft (g-space): -0.0000036363
18 OT LS 0.38E-01 3.4 -8414.5871493855
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1286951980 311.8713048020
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5713.6960140321 -5401.8247280092
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999812209
Total charge density (r-space): 0.0000187791
Total Rho_soft + Rho0_soft (g-space): -0.0000036433
19 OT CG 0.38E-01 4.4 0.00054889 -8414.5883703656 -6.81E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1567731990 311.8432268010
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5715.0607316958 -5403.2175236946
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999812003
Total charge density (r-space): 0.0000187997
Total Rho_soft + Rho0_soft (g-space): -0.0000036230
20 OT LS 0.40E-01 3.4 -8414.6405911555
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1582705069 311.8417294931
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5715.1392253038 -5403.2975146117
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999811990
Total charge density (r-space): 0.0000188010
Total Rho_soft + Rho0_soft (g-space): -0.0000036217
21 OT CG 0.40E-01 4.4 0.00047414 -8414.6407560951 -5.24E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1730146735 311.8269853265
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5716.3609667714 -5404.5340002331
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999812119
Total charge density (r-space): 0.0000187881
Total Rho_soft + Rho0_soft (g-space): -0.0000036347
22 OT LS 0.42E-01 3.4 -8414.6812400667
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1735138184 311.8264861816
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5716.4071471274 -5404.5806797336
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999812123
Total charge density (r-space): 0.0000187877
Total Rho_soft + Rho0_soft (g-space): -0.0000036351
23 OT CG 0.42E-01 4.4 0.00042177 -8414.6812965977 -4.05E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1683353161 311.8316646839
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5716.5380368813 -5404.7063909518
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999812456
Total charge density (r-space): 0.0000187544
Total Rho_soft + Rho0_soft (g-space): -0.0000036684
24 OT LS 0.43E-01 3.5 -8414.7141105450
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1681762749 311.8318237251
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5716.5421469905 -5404.7103420190
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999812464
Total charge density (r-space): 0.0000187536
Total Rho_soft + Rho0_soft (g-space): -0.0000036692
25 OT CG 0.43E-01 4.4 0.00038609 -8414.7141323560 -3.28E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1503702760 311.8496297240
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5715.4444295977 -5403.5948185888
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999812849
Total charge density (r-space): 0.0000187151
Total Rho_soft + Rho0_soft (g-space): -0.0000037075
26 OT LS 0.43E-01 3.5 -8414.7419594584
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1501412191 311.8498587809
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5715.4313453216 -5403.5815052554
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999812853
Total charge density (r-space): 0.0000187147
Total Rho_soft + Rho0_soft (g-space): -0.0000037080
27 OT CG 0.43E-01 4.4 0.00034488 -8414.7419642801 -2.78E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1385057254 311.8614942746
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5713.7549457032 -5401.8934701098
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999813188
Total charge density (r-space): 0.0000186812
Total Rho_soft + Rho0_soft (g-space): -0.0000037413
28 OT LS 0.45E-01 3.5 -8414.7652893453
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1378302171 311.8621697829
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5713.6671352394 -5401.8049841360
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999813205
Total charge density (r-space): 0.0000186795
Total Rho_soft + Rho0_soft (g-space): -0.0000037430
29 OT CG 0.45E-01 4.5 0.00031612 -8414.7653526963 -2.34E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1417393666 311.8582606334
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5712.2041098017 -5400.3458678234
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999813449
Total charge density (r-space): 0.0000186551
Total Rho_soft + Rho0_soft (g-space): -0.0000037674
30 OT LS 0.46E-01 3.5 -8414.7852624628
Leaving inner SCF loop after reaching 30 steps.
Electronic density on regular grids: -2240.1417393666 311.8582606334
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5712.2041098017 -5400.3458678234
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999813449
Total charge density (r-space): 0.0000186551
Total Rho_soft + Rho0_soft (g-space): -0.0000037674
Overlap energy of the core charge distribution: 0.00005451622215
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5321.78788742284542
Hartree energy: 6228.95942942732108
Exchange-correlation energy: -1091.59562369602259
GAPW| Exc from hard and soft atomic rho1: -399.58689315954763
GAPW| local Eh = 1 center integrals: 48.82089554683989
Total energy: -8414.78526246275032
outer SCF iter = 2 RMS gradient = 0.32E-03 energy = -8414.7852624628
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1417750792 311.8582249208
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5712.1852915139 -5400.3270852479
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999813452
Total charge density (r-space): 0.0000186548
Total Rho_soft + Rho0_soft (g-space): -0.0000037677
1 OT CG 0.80E-01 9.3 0.00029954 -8414.7852664797 -1.99E-02
Trace(PS): 2552.0000000154
Electronic density on regular grids: -2240.1616111082 311.8383888918
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5712.9411188426 -5401.1027485949
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999813558
Total charge density (r-space): 0.0000186442
Total Rho_soft + Rho0_soft (g-space): -0.0000037786
2 OT LS 0.25E-01 3.2 -8414.7475327607
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1486306706 311.8513693294
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5712.4633500176 -5400.6119993457
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999813425
Total charge density (r-space): 0.0000186575
Total Rho_soft + Rho0_soft (g-space): -0.0000037651
3 OT CG 0.25E-01 4.2 0.00022391 -8414.7949355842 -9.67E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1567611721 311.8432388279
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5712.7621634985 -5400.9189433319
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999813387
Total charge density (r-space): 0.0000186613
Total Rho_soft + Rho0_soft (g-space): -0.0000037614
4 OT LS 0.59E-01 3.2 -8414.8034623876
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1680665666 311.8319334334
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5713.1742106148 -5401.3422958478
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999813336
Total charge density (r-space): 0.0000186664
Total Rho_soft + Rho0_soft (g-space): -0.0000037564
5 OT CG 0.59E-01 4.2 0.00024911 -8414.8077413383 -1.28E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1838436376 311.8161563624
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5713.5610429233 -5401.7449052344
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999813265
Total charge density (r-space): 0.0000186735
Total Rho_soft + Rho0_soft (g-space): -0.0000037495
6 OT LS 0.50E-01 3.2 -8414.8207082419
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1815021920 311.8184978080
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5713.4992685543 -5401.6807894187
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999813277
Total charge density (r-space): 0.0000186723
Total Rho_soft + Rho0_soft (g-space): -0.0000037506
7 OT CG 0.50E-01 4.5 0.00025217 -8414.8211516523 -1.34E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1788089295 311.8211910705
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5713.0740323458 -5401.2528599376
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999813376
Total charge density (r-space): 0.0000186624
Total Rho_soft + Rho0_soft (g-space): -0.0000037606
8 OT LS 0.46E-01 3.5 -8414.8337792922
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1790397156 311.8209602844
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5713.1046761951 -5401.2837345738
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999813369
Total charge density (r-space): 0.0000186631
Total Rho_soft + Rho0_soft (g-space): -0.0000037599
9 OT CG 0.46E-01 4.5 0.00023341 -8414.8338631460 -1.27E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1675707503 311.8324292497
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5712.3166108433 -5400.4842002327
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999813610
Total charge density (r-space): 0.0000186390
Total Rho_soft + Rho0_soft (g-space): -0.0000037838
10 OT LS 0.44E-01 3.5 -8414.8441841612
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1681551767 311.8318448233
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5712.3551255692 -5400.5232993861
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999813598
Total charge density (r-space): 0.0000186402
Total Rho_soft + Rho0_soft (g-space): -0.0000037826
11 OT CG 0.44E-01 4.5 0.00021211 -8414.8442127963 -1.03E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1599430112 311.8400569888
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5711.8111608113 -5399.9711224337
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999813889
Total charge density (r-space): 0.0000186111
Total Rho_soft + Rho0_soft (g-space): -0.0000038116
12 OT LS 0.45E-01 3.5 -8414.8530157421
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1596764595 311.8403235405
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5711.7944089949 -5399.9541040646
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999813898
Total charge density (r-space): 0.0000186102
Total Rho_soft + Rho0_soft (g-space): -0.0000038125
13 OT CG 0.45E-01 4.5 0.00019780 -8414.8530236106 -8.81E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1596916623 311.8403083377
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5711.7393254119 -5399.8990356574
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999814168
Total charge density (r-space): 0.0000185832
Total Rho_soft + Rho0_soft (g-space): -0.0000038395
14 OT LS 0.46E-01 3.5 -8414.8608815352
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1596816647 311.8403183353
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5711.7380923910 -5399.8977926382
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999814175
Total charge density (r-space): 0.0000185825
Total Rho_soft + Rho0_soft (g-space): -0.0000038402
15 OT CG 0.46E-01 4.6 0.00018899 -8414.8608866613 -7.86E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1666994886 311.8333005114
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5712.0310894407 -5400.1978074961
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999814332
Total charge density (r-space): 0.0000185668
Total Rho_soft + Rho0_soft (g-space): -0.0000038560
16 OT LS 0.48E-01 3.6 -8414.8682754154
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1668930532 311.8331069468
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5712.0400938046 -5400.2070054241
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999814336
Total charge density (r-space): 0.0000185664
Total Rho_soft + Rho0_soft (g-space): -0.0000038564
17 OT CG 0.48E-01 4.6 0.00017969 -8414.8682816892 -7.40E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1752544663 311.8247455337
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5712.2965970993 -5400.4718701327
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999814330
Total charge density (r-space): 0.0000185670
Total Rho_soft + Rho0_soft (g-space): -0.0000038558
18 OT LS 0.49E-01 3.6 -8414.8751275894
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1754468021 311.8245531979
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5712.3031618797 -5400.4786272489
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999814329
Total charge density (r-space): 0.0000185671
Total Rho_soft + Rho0_soft (g-space): -0.0000038558
19 OT CG 0.49E-01 4.6 0.00016848 -8414.8751313871 -6.85E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1797100287 311.8202899713
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5712.2881460978 -5400.4678747121
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999814143
Total charge density (r-space): 0.0000185857
Total Rho_soft + Rho0_soft (g-space): -0.0000038373
20 OT LS 0.50E-01 3.6 -8414.8812251240
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1797579317 311.8202420683
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5712.2881118996 -5400.4678884172
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999814141
Total charge density (r-space): 0.0000185859
Total Rho_soft + Rho0_soft (g-space): -0.0000038370
21 OT CG 0.50E-01 4.7 0.00016129 -8414.8812259772 -6.09E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1787915154 311.8212084846
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5712.0596994156 -5400.2385095446
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999813865
Total charge density (r-space): 0.0000186135
Total Rho_soft + Rho0_soft (g-space): -0.0000038094
22 OT LS 0.51E-01 3.6 -8414.8869925283
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1787449752 311.8212550248
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5712.0523604456 -5400.2311240353
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999813855
Total charge density (r-space): 0.0000186145
Total Rho_soft + Rho0_soft (g-space): -0.0000038085
23 OT CG 0.51E-01 4.8 0.00016382 -8414.8869985636 -5.77E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1737707611 311.8262292389
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5711.8534860078 -5400.0272754038
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999813651
Total charge density (r-space): 0.0000186349
Total Rho_soft + Rho0_soft (g-space): -0.0000037880
24 OT LS 0.45E-01 3.8 -8414.8921287534
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1744419698 311.8255580302
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5711.8765732419 -5400.0510338441
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999813677
Total charge density (r-space): 0.0000186323
Total Rho_soft + Rho0_soft (g-space): -0.0000037906
25 OT CG 0.45E-01 4.7 0.00015171 -8414.8922294640 -5.23E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1706317480 311.8293682520
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5711.9065993686 -5400.0772497475
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999813691
Total charge density (r-space): 0.0000186309
Total Rho_soft + Rho0_soft (g-space): -0.0000037919
26 OT LS 0.46E-01 3.6 -8414.8968461606
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1705082848 311.8294917152
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5711.9076642013 -5400.0781911169
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999813691
Total charge density (r-space): 0.0000186309
Total Rho_soft + Rho0_soft (g-space): -0.0000037919
27 OT CG 0.46E-01 4.8 0.00013359 -8414.8968500476 -4.62E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1712793898 311.8287206102
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5712.1080417300 -5400.2793397388
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999813810
Total charge density (r-space): 0.0000186190
Total Rho_soft + Rho0_soft (g-space): -0.0000038038
28 OT LS 0.39E-01 3.8 -8414.8998074620
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1711996076 311.8288003924
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5712.0780079842 -5400.2492262125
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999813792
Total charge density (r-space): 0.0000186208
Total Rho_soft + Rho0_soft (g-space): -0.0000038021
29 OT CG 0.39E-01 5.0 0.00011469 -8414.8999000551 -3.05E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1756099724 311.8243900276
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5712.2021633358 -5400.3777919214
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999813868
Total charge density (r-space): 0.0000186132
Total Rho_soft + Rho0_soft (g-space): -0.0000038097
30 OT LS 0.67E-01 3.7 -8414.9030766463
Leaving inner SCF loop after reaching 30 steps.
Electronic density on regular grids: -2240.1756099724 311.8243900276
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5712.2021633358 -5400.3777919214
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999813868
Total charge density (r-space): 0.0000186132
Total Rho_soft + Rho0_soft (g-space): -0.0000038097
Overlap energy of the core charge distribution: 0.00005451622215
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5321.22536113951810
Hartree energy: 6229.33389343350791
Exchange-correlation energy: -1091.55625738688059
GAPW| Exc from hard and soft atomic rho1: -399.55297870333754
GAPW| local Eh = 1 center integrals: 48.81786287508415
Total energy: -8414.90307664629472
outer SCF iter = 3 RMS gradient = 0.11E-03 energy = -8414.9030766463
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1785826819 311.8214173181
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5712.2920628902 -5400.4706641802
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999813919
Total charge density (r-space): 0.0000186081
Total Rho_soft + Rho0_soft (g-space): -0.0000038148
1 OT CG 0.80E-01 9.7 0.00014069 -8414.9037313142 -3.83E-03
Trace(PS): 2552.0000000002
Electronic density on regular grids: -2240.1787965663 311.8212034337
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5711.9177291003 -5400.0965442777
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999813889
Total charge density (r-space): 0.0000186111
Total Rho_soft + Rho0_soft (g-space): -0.0000038118
2 OT LS 0.22E-01 3.4 -8414.8926196953
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1788004987 311.8211995013
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5712.1977692209 -5400.3765883288
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999813908
Total charge density (r-space): 0.0000186092
Total Rho_soft + Rho0_soft (g-space): -0.0000038137
3 OT CG 0.22E-01 4.4 0.00008384 -8414.9056254105 -1.89E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1789383030 311.8210616970
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5712.1050689231 -5400.2840258353
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999813908
Total charge density (r-space): 0.0000186092
Total Rho_soft + Rho0_soft (g-space): -0.0000038137
4 OT LS 0.51E-01 3.3 -8414.9066767813
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1791323926 311.8208676074
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5711.9855728421 -5400.1647238439
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999813908
Total charge density (r-space): 0.0000186092
Total Rho_soft + Rho0_soft (g-space): -0.0000038137
5 OT CG 0.51E-01 4.4 0.00008709 -8414.9071650983 -1.54E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1790862380 311.8209137620
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5711.7840311621 -5399.9631360020
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999813981
Total charge density (r-space): 0.0000186019
Total Rho_soft + Rho0_soft (g-space): -0.0000038210
6 OT LS 0.53E-01 3.4 -8414.9088963626
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1790823027 311.8209176973
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5711.7752060663 -5399.9543069706
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999813984
Total charge density (r-space): 0.0000186016
Total Rho_soft + Rho0_soft (g-space): -0.0000038213
7 OT CG 0.53E-01 4.4 0.00008869 -8414.9088994629 -1.73E-03
Trace(PS): 2552.0000000002
Electronic density on regular grids: -2240.1787804550 311.8212195450
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5711.6983495053 -5399.8771485450
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999814154
Total charge density (r-space): 0.0000185846
Total Rho_soft + Rho0_soft (g-space): -0.0000038383
8 OT LS 0.50E-01 3.3 -8414.9105873435
Trace(PS): 2552.0000000002
Electronic density on regular grids: -2240.1788011308 311.8211988692
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5711.7026673030 -5399.8814870194
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999814144
Total charge density (r-space): 0.0000185856
Total Rho_soft + Rho0_soft (g-space): -0.0000038373
9 OT CG 0.50E-01 4.4 0.00008792 -8414.9105937419 -1.69E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1790361787 311.8209638213
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5711.7384989506 -5399.9175536964
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999814329
Total charge density (r-space): 0.0000185671
Total Rho_soft + Rho0_soft (g-space): -0.0000038558
10 OT LS 0.46E-01 3.4 -8414.9121362652
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1790234126 311.8209765874
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5711.7358796598 -5399.9149216408
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999814316
Total charge density (r-space): 0.0000185684
Total Rho_soft + Rho0_soft (g-space): -0.0000038545
11 OT CG 0.46E-01 4.5 0.00008318 -8414.9121446855 -1.55E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1795958697 311.8204041303
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5711.7183504220 -5399.8979648511
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999814406
Total charge density (r-space): 0.0000185594
Total Rho_soft + Rho0_soft (g-space): -0.0000038635
12 OT LS 0.49E-01 3.3 -8414.9135980170
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1796209029 311.8203790971
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5711.7175631185 -5399.8972025804
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999814410
Total charge density (r-space): 0.0000185590
Total Rho_soft + Rho0_soft (g-space): -0.0000038639
13 OT CG 0.49E-01 4.8 0.00008077 -8414.9136012163 -1.46E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1796980835 311.8203019165
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5711.6164148061 -5399.7961314497
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999814399
Total charge density (r-space): 0.0000185601
Total Rho_soft + Rho0_soft (g-space): -0.0000038628
14 OT LS 0.52E-01 3.7 -8414.9150606009
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1796989674 311.8203010326
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5711.6098110354 -5399.7895285629
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999814399
Total charge density (r-space): 0.0000185601
Total Rho_soft + Rho0_soft (g-space): -0.0000038628
15 OT CG 0.52E-01 4.8 0.00008040 -8414.9150663297 -1.47E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1793390879 311.8206609121
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5711.4739610717 -5399.6533187292
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999814305
Total charge density (r-space): 0.0000185695
Total Rho_soft + Rho0_soft (g-space): -0.0000038534
16 OT LS 0.50E-01 3.6 -8414.9164762766
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1793518279 311.8206481721
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5711.4776886071 -5399.6570590042
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999814307
Total charge density (r-space): 0.0000185693
Total Rho_soft + Rho0_soft (g-space): -0.0000038536
17 OT CG 0.50E-01 4.8 0.00007840 -8414.9164774345 -1.41E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1796997188 311.8203002812
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5711.4807559418 -5399.6604742407
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999814198
Total charge density (r-space): 0.0000185802
Total Rho_soft + Rho0_soft (g-space): -0.0000038427
18 OT LS 0.51E-01 3.7 -8414.9178385553
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1797038066 311.8202961934
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5711.4808356259 -5399.6605580129
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999814197
Total charge density (r-space): 0.0000185803
Total Rho_soft + Rho0_soft (g-space): -0.0000038425
19 OT CG 0.51E-01 4.8 0.00007638 -8414.9178388145 -1.36E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1814811149 311.8185188851
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5711.6633382988 -5399.8448380017
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999814120
Total charge density (r-space): 0.0000185880
Total Rho_soft + Rho0_soft (g-space): -0.0000038349
20 OT LS 0.48E-01 3.7 -8414.9190578282
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1813889967 311.8186110033
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5711.6535013109 -5399.8349088951
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999814124
Total charge density (r-space): 0.0000185876
Total Rho_soft + Rho0_soft (g-space): -0.0000038354
21 OT CG 0.48E-01 4.8 0.00007379 -8414.9190617717 -1.22E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1835502880 311.8164497120
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5711.8561662736 -5400.0397351521
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999814094
Total charge density (r-space): 0.0000185906
Total Rho_soft + Rho0_soft (g-space): -0.0000038324
22 OT LS 0.49E-01 3.7 -8414.9202206671
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1835840566 311.8164159434
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5711.8594075732 -5400.0430102204
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999814094
Total charge density (r-space): 0.0000185906
Total Rho_soft + Rho0_soft (g-space): -0.0000038323
23 OT CG 0.49E-01 4.8 0.00007276 -8414.9202209386 -1.16E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1845612920 311.8154387080
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5711.9247224615 -5400.1093023426
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999814109
Total charge density (r-space): 0.0000185891
Total Rho_soft + Rho0_soft (g-space): -0.0000038339
24 OT LS 0.50E-01 3.7 -8414.9213680017
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1845782669 311.8154217331
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5711.9259213102 -5400.1105181661
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999814110
Total charge density (r-space): 0.0000185890
Total Rho_soft + Rho0_soft (g-space): -0.0000038339
25 OT CG 0.50E-01 4.9 0.00007100 -8414.9213683577 -1.15E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1832015737 311.8167984263
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5711.7472571282 -5399.9304772863
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999814156
Total charge density (r-space): 0.0000185844
Total Rho_soft + Rho0_soft (g-space): -0.0000038385
26 OT LS 0.51E-01 3.8 -8414.9224859496
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1831690382 311.8168309618
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5711.7431585114 -5399.9263461338
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999814157
Total charge density (r-space): 0.0000185843
Total Rho_soft + Rho0_soft (g-space): -0.0000038386
27 OT CG 0.51E-01 4.9 0.00006913 -8414.9224865170 -1.12E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1803087356 311.8196912644
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5711.4400143460 -5399.6203416599
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999814218
Total charge density (r-space): 0.0000185782
Total Rho_soft + Rho0_soft (g-space): -0.0000038447
28 OT LS 0.45E-01 3.7 -8414.9233982839
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1806593482 311.8193406518
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5711.4770014125 -5399.6576793396
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999814211
Total charge density (r-space): 0.0000185789
Total Rho_soft + Rho0_soft (g-space): -0.0000038440
29 OT CG 0.45E-01 5.0 0.00005652 -8414.9234166075 -9.30E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1794558449 311.8205441551
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5711.3482066285 -5399.5276810504
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999814230
Total charge density (r-space): 0.0000185770
Total Rho_soft + Rho0_soft (g-space): -0.0000038458
30 OT LS 0.60E-01 3.8 -8414.9241942347
Leaving inner SCF loop after reaching 30 steps.
Electronic density on regular grids: -2240.1794558449 311.8205441551
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5711.3482066285 -5399.5276810504
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999814230
Total charge density (r-space): 0.0000185770
Total Rho_soft + Rho0_soft (g-space): -0.0000038458
Overlap energy of the core charge distribution: 0.00005451622215
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5321.23047105795013
Hartree energy: 6229.31579611092457
Exchange-correlation energy: -1091.57648952203863
GAPW| Exc from hard and soft atomic rho1: -399.54755023906392
GAPW| local Eh = 1 center integrals: 48.82453636173216
Total energy: -8414.92419423468164
outer SCF iter = 4 RMS gradient = 0.57E-04 energy = -8414.9241942347
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1790483417 311.8209516583
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5711.3050456981 -5399.4841126162
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999814236
Total charge density (r-space): 0.0000185764
Total Rho_soft + Rho0_soft (g-space): -0.0000038464
1 OT CG 0.80E-01 10.2 0.00007667 -8414.9242465363 -8.30E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1820245800 311.8179754200
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5711.5691591593 -5399.7512023181
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999814211
Total charge density (r-space): 0.0000185789
Total Rho_soft + Rho0_soft (g-space): -0.0000038440
2 OT LS 0.22E-01 3.5 -8414.9209403898
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1799192672 311.8200807328
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5711.3808723142 -5399.5608101586
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999814228
Total charge density (r-space): 0.0000185772
Total Rho_soft + Rho0_soft (g-space): -0.0000038457
3 OT CG 0.22E-01 4.7 0.00004789 -8414.9248082735 -5.62E-04
*** SCF run converged in 3 steps ***
Electronic density on regular grids: -2240.1799192672 311.8200807328
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5711.3808723142 -5399.5608101586
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999814228
Total charge density (r-space): 0.0000185772
Total Rho_soft + Rho0_soft (g-space): -0.0000038457
Overlap energy of the core charge distribution: 0.00005451622215
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5321.22176715842124
Hartree energy: 6229.32195109131317
Exchange-correlation energy: -1091.57555465926134
GAPW| Exc from hard and soft atomic rho1: -399.54687191273388
GAPW| local Eh = 1 center integrals: 48.82485805299191
Total energy: -8414.92480827345571
outer SCF iter = 5 RMS gradient = 0.48E-04 energy = -8414.9248082735
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1808165191 311.8191834809
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5711.4619804571 -5399.6428155545
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999814217
Total charge density (r-space): 0.0000185783
Total Rho_soft + Rho0_soft (g-space): -0.0000038446
1 OT CG 0.80E-01 10.8 0.00003531 -8414.9251600621 -3.52E-04
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -2240.1808165191 311.8191834809
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5711.4619804571 -5399.6428155545
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999814217
Total charge density (r-space): 0.0000185783
Total Rho_soft + Rho0_soft (g-space): -0.0000038446
Overlap energy of the core charge distribution: 0.00005451622215
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5321.20823367110916
Hartree energy: 6229.33220244857694
Exchange-correlation energy: -1091.57441889661823
GAPW| Exc from hard and soft atomic rho1: -399.54563122798731
GAPW| local Eh = 1 center integrals: 48.82541194698523
Total energy: -8414.92516006211918
outer SCF iter = 6 RMS gradient = 0.35E-04 energy = -8414.9251600621
outer SCF loop converged in 6 iterations or 124 steps
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.446264 0.553736
2 Na 1 9.070981 -0.070981
3 Na 1 8.372909 0.627091
4 Na 1 8.698809 0.301191
5 Na 1 8.493089 0.506911
6 Na 1 8.627815 0.372185
7 Na 1 8.677729 0.322271
8 Na 1 8.663090 0.336910
9 Na 1 8.746717 0.253283
10 Na 1 8.664101 0.335899
11 Na 1 8.243276 0.756724
12 Na 1 8.313018 0.686982
13 Na 1 8.738737 0.261263
14 Na 1 8.290912 0.709088
15 Na 1 8.274679 0.725321
16 Na 1 9.142274 -0.142274
17 Na 1 8.620362 0.379638
18 Na 1 8.603282 0.396718
19 Na 1 8.528215 0.471785
20 Na 1 8.401326 0.598674
21 Na 1 8.528964 0.471036
22 Na 1 8.429698 0.570302
23 Na 1 8.680372 0.319628
24 Na 1 8.546114 0.453886
25 Na 1 8.591878 0.408122
26 Na 1 8.609263 0.390737
27 Na 1 8.293488 0.706512
28 Na 1 8.777085 0.222915
29 Na 1 8.592779 0.407221
30 Na 1 8.441525 0.558475
31 Na 1 8.499815 0.500185
32 Na 1 8.533551 0.466449
33 Na 1 8.403368 0.596632
34 Na 1 8.928110 0.071890
35 Na 1 8.469147 0.530853
36 Na 1 8.553336 0.446664
37 Na 1 8.698150 0.301850
38 Na 1 8.706337 0.293663
39 Na 1 8.847734 0.152266
40 Na 1 8.880330 0.119670
41 Na 1 8.261469 0.738531
42 Na 1 8.758948 0.241052
43 Na 1 8.699914 0.300086
44 Na 1 8.738588 0.261412
45 Na 1 8.478999 0.521001
46 Na 1 8.625271 0.374729
47 Na 1 9.030840 -0.030840
48 Na 1 8.577555 0.422445
49 Na 1 8.572653 0.427347
50 Na 1 8.715644 0.284356
51 Na 1 8.389169 0.610831
52 Na 1 8.427333 0.572667
53 Na 1 8.879722 0.120278
54 Na 1 8.649883 0.350117
55 Na 1 8.899852 0.100148
56 Na 1 8.519875 0.480125
57 Na 1 8.641237 0.358763
58 Na 1 9.251210 -0.251210
59 Na 1 8.776928 0.223072
60 Na 1 8.476364 0.523636
61 Na 1 8.538664 0.461336
62 Na 1 8.323242 0.676758
63 Na 1 8.440807 0.559193
64 Na 1 8.737332 0.262668
65 Na 1 8.479556 0.520444
66 Na 1 8.486101 0.513899
67 Na 1 8.880376 0.119624
68 Na 1 8.720819 0.279181
69 Na 1 8.699871 0.300129
70 Na 1 8.745986 0.254014
71 Na 1 8.674270 0.325730
72 Na 1 8.566339 0.433661
73 Na 1 8.380616 0.619384
74 Na 1 8.606781 0.393219
75 Na 1 8.540744 0.459256
76 Na 1 8.379339 0.620661
77 Na 1 8.488361 0.511639
78 Na 1 8.318577 0.681423
79 Na 1 8.447492 0.552508
80 Na 1 8.752137 0.247863
81 Na 1 8.598159 0.401841
82 Na 1 8.570458 0.429542
83 Na 1 8.728056 0.271944
84 Na 1 8.609083 0.390917
85 Na 1 9.054315 -0.054315
86 Na 1 8.643125 0.356875
87 Na 1 8.564693 0.435307
88 Na 1 8.517591 0.482409
89 Na 1 8.367140 0.632860
90 Na 1 8.401011 0.598989
91 Na 1 8.691634 0.308366
92 Na 1 8.352077 0.647923
93 Na 1 8.399006 0.600994
94 Na 1 8.614879 0.385121
95 Na 1 8.720213 0.279787
96 Na 1 8.192039 0.807961
97 Na 1 8.858063 0.141937
98 Na 1 8.769177 0.230823
99 Na 1 8.543819 0.456181
100 Na 1 9.061963 -0.061963
101 Na 1 8.649569 0.350431
102 Na 1 8.437327 0.562673
103 Na 1 8.364534 0.635466
104 Na 1 9.176732 -0.176732
105 Na 1 8.540940 0.459060
106 Na 1 8.305933 0.694067
107 Na 1 8.765401 0.234599
108 Na 1 8.461939 0.538061
109 Na 1 8.356015 0.643985
110 Na 1 8.357478 0.642522
111 Na 1 8.462430 0.537570
112 Na 1 8.830477 0.169523
113 Na 1 8.585956 0.414044
114 Na 1 8.634679 0.365321
115 Na 1 8.740689 0.259311
116 Na 1 8.472518 0.527482
117 P 2 4.362241 0.637759
118 O 3 6.369580 -0.369580
119 O 3 6.360016 -0.360016
120 O 3 6.178149 -0.178149
121 O 3 6.670220 -0.670220
122 P 2 4.350176 0.649824
123 O 3 6.572665 -0.572665
124 O 3 6.339146 -0.339146
125 O 3 6.539224 -0.539224
126 P 2 4.472233 0.527767
127 O 3 6.330179 -0.330179
128 O 3 6.448561 -0.448561
129 O 3 6.240173 -0.240173
130 O 3 6.329745 -0.329745
131 P 2 4.400079 0.599921
132 O 3 6.395534 -0.395534
133 O 3 6.308116 -0.308116
134 O 3 6.252297 -0.252297
135 P 2 4.409522 0.590478
136 O 3 6.403218 -0.403218
137 O 3 6.426488 -0.426488
138 O 3 6.285469 -0.285469
139 O 3 6.468049 -0.468049
140 P 2 4.261131 0.738869
141 O 3 6.526674 -0.526674
142 O 3 6.252284 -0.252284
143 O 3 6.258860 -0.258860
144 P 2 4.445815 0.554185
145 O 3 6.513350 -0.513350
146 O 3 6.437608 -0.437608
147 O 3 6.254339 -0.254339
148 O 3 6.462295 -0.462295
149 P 2 4.427803 0.572197
150 O 3 6.564229 -0.564229
151 O 3 6.448816 -0.448816
152 O 3 6.380937 -0.380937
153 P 2 4.485061 0.514939
154 O 3 6.478352 -0.478352
155 O 3 6.421500 -0.421500
156 O 3 6.150215 -0.150215
157 O 3 6.382449 -0.382449
158 P 2 4.506278 0.493722
159 O 3 6.465922 -0.465922
160 O 3 6.292392 -0.292392
161 O 3 6.482271 -0.482271
162 P 2 4.371491 0.628509
163 O 3 6.465239 -0.465239
164 O 3 6.471512 -0.471512
165 O 3 6.231249 -0.231249
166 O 3 6.434603 -0.434603
167 P 2 4.176067 0.823933
168 O 3 6.384104 -0.384104
169 O 3 6.349893 -0.349893
170 O 3 6.306080 -0.306080
171 P 2 4.342938 0.657062
172 O 3 6.450884 -0.450884
173 O 3 6.584967 -0.584967
174 O 3 6.298107 -0.298107
175 O 3 6.566578 -0.566578
176 P 2 4.290486 0.709514
177 O 3 6.591769 -0.591769
178 O 3 6.486041 -0.486041
179 O 3 6.404546 -0.404546
180 P 2 4.334548 0.665452
181 O 3 6.281533 -0.281533
182 O 3 6.493022 -0.493022
183 O 3 6.199520 -0.199520
184 O 3 6.493946 -0.493946
185 P 2 4.352057 0.647943
186 O 3 6.495667 -0.495667
187 O 3 6.284129 -0.284129
188 O 3 6.299973 -0.299973
189 P 2 4.406680 0.593320
190 O 3 6.389419 -0.389419
191 O 3 6.428884 -0.428884
192 O 3 6.209694 -0.209694
193 O 3 6.463709 -0.463709
194 P 2 4.304886 0.695114
195 O 3 6.397566 -0.397566
196 O 3 6.445358 -0.445358
197 O 3 6.497199 -0.497199
198 P 2 4.424787 0.575213
199 O 3 6.296908 -0.296908
200 O 3 6.473077 -0.473077
201 O 3 6.245494 -0.245494
202 O 3 6.347428 -0.347428
203 P 2 4.444316 0.555684
204 O 3 6.179852 -0.179852
205 O 3 6.451974 -0.451974
206 O 3 6.438332 -0.438332
207 P 2 4.433104 0.566896
208 O 3 6.340684 -0.340684
209 O 3 6.521154 -0.521154
210 O 3 6.166363 -0.166363
211 O 3 6.379029 -0.379029
212 P 2 4.471423 0.528577
213 O 3 6.439918 -0.439918
214 O 3 6.352250 -0.352250
215 O 3 6.470699 -0.470699
216 P 2 4.372297 0.627703
217 O 3 6.427250 -0.427250
218 O 3 6.426871 -0.426871
219 O 3 6.222534 -0.222534
220 O 3 6.227203 -0.227203
221 P 2 4.457297 0.542703
222 O 3 6.481472 -0.481472
223 O 3 6.285553 -0.285553
224 O 3 6.449224 -0.449224
225 P 2 4.679150 0.320850
226 S 4 6.122328 -0.122328
227 P 2 4.574112 0.425888
228 S 4 6.451385 -0.451385
229 S 4 6.324949 -0.324949
230 S 4 6.630202 -0.630202
231 S 4 6.582712 -0.582712
232 S 4 6.234144 -0.234144
233 S 4 6.299698 -0.299698
234 P 2 4.663204 0.336796
235 S 4 6.170975 -0.170975
236 P 2 4.716394 0.283606
237 S 4 6.217316 -0.217316
238 S 4 6.286166 -0.286166
239 S 4 6.015239 -0.015239
240 S 4 6.358770 -0.358770
241 S 4 6.297977 -0.297977
242 S 4 6.370210 -0.370210
243 P 2 4.648795 0.351205
244 S 4 5.939190 0.060810
245 P 2 4.617387 0.382613
246 S 4 6.536272 -0.536272
247 S 4 6.625610 -0.625610
248 S 4 6.297065 -0.297065
249 S 4 6.503014 -0.503014
250 S 4 6.478372 -0.478372
251 S 4 6.279866 -0.279866
252 P 2 4.698644 0.301356
253 S 4 6.205945 -0.205945
254 P 2 4.551990 0.448010
255 S 4 6.417988 -0.417988
256 S 4 6.091929 -0.091929
257 S 4 6.637872 -0.637872
258 S 4 6.454396 -0.454396
259 S 4 6.285235 -0.285235
260 S 4 6.165936 -0.165936
261 P 2 4.729377 0.270623
262 S 4 6.290974 -0.290974
263 P 2 4.725191 0.274809
264 S 4 6.089581 -0.089581
265 S 4 6.349672 -0.349672
266 S 4 6.283748 -0.283748
267 S 4 6.345772 -0.345772
268 S 4 6.257470 -0.257470
269 S 4 6.061904 -0.061904
270 P 2 4.658982 0.341018
271 S 4 6.156962 -0.156962
272 P 2 4.614433 0.385567
273 S 4 6.287793 -0.287793
274 S 4 6.220713 -0.220713
275 S 4 6.115406 -0.115406
276 S 4 6.527517 -0.527517
277 S 4 6.398965 -0.398965
278 S 4 6.477456 -0.477456
279 P 2 4.691511 0.308489
280 S 4 6.182401 -0.182401
281 P 2 4.619851 0.380149
282 S 4 6.467862 -0.467862
283 S 4 6.594130 -0.594130
284 S 4 6.428284 -0.428284
285 S 4 6.533118 -0.533118
286 S 4 6.431903 -0.431903
287 S 4 6.357060 -0.357060
288 P 2 4.706840 0.293160
289 S 4 6.167293 -0.167293
290 P 2 4.778518 0.221482
291 S 4 6.166580 -0.166580
292 S 4 6.569696 -0.569696
293 S 4 6.003410 -0.003410
294 S 4 6.100636 -0.100636
295 S 4 6.127757 -0.127757
296 S 4 6.280157 -0.280157
297 P 2 4.648062 0.351938
298 S 4 6.167474 -0.167474
299 P 2 4.669337 0.330663
300 S 4 6.510381 -0.510381
301 S 4 6.410977 -0.410977
302 S 4 6.473067 -0.473067
303 S 4 6.469571 -0.469571
304 S 4 6.299601 -0.299601
305 S 4 6.423415 -0.423415
306 P 2 4.686064 0.313936
307 S 4 6.113768 -0.113768
308 P 2 4.624302 0.375698
309 S 4 6.316542 -0.316542
310 S 4 6.615607 -0.615607
311 S 4 6.429882 -0.429882
312 S 4 6.542056 -0.542056
313 S 4 6.419993 -0.419993
314 S 4 6.157439 -0.157439
315 P 2 4.596080 0.403920
316 S 4 6.368313 -0.368313
317 P 2 4.596107 0.403893
318 S 4 6.401723 -0.401723
319 S 4 6.377962 -0.377962
320 S 4 6.349354 -0.349354
321 S 4 6.353987 -0.353987
322 S 4 6.398327 -0.398327
323 S 4 6.439929 -0.439929
324 P 2 4.693485 0.306515
325 S 4 6.182338 -0.182338
326 P 2 4.531172 0.468828
327 S 4 6.423473 -0.423473
328 S 4 6.505469 -0.505469
329 S 4 6.477806 -0.477806
330 S 4 6.550400 -0.550400
331 S 4 6.358288 -0.358288
332 S 4 6.262299 -0.262299
333 P 2 4.729307 0.270693
334 S 4 6.304273 -0.304273
335 P 2 4.697126 0.302874
336 S 4 6.367102 -0.367102
337 S 4 6.378621 -0.378621
338 S 4 6.476496 -0.476496
339 S 4 6.084353 -0.084353
340 S 4 6.414971 -0.414971
341 S 4 6.365249 -0.365249
342 P 2 4.696802 0.303198
343 S 4 6.168825 -0.168825
344 P 2 4.641617 0.358383
345 S 4 6.377947 -0.377947
346 S 4 6.353652 -0.353652
347 S 4 6.456439 -0.456439
348 S 4 6.305978 -0.305978
349 S 4 6.286723 -0.286723
350 S 4 6.492819 -0.492819
351 P 2 4.612432 0.387568
352 S 4 6.039642 -0.039642
353 P 2 4.603678 0.396322
354 S 4 6.300925 -0.300925
355 S 4 6.554584 -0.554584
356 S 4 6.374826 -0.374826
357 S 4 6.386034 -0.386034
358 S 4 6.337109 -0.337109
359 S 4 6.359649 -0.359649
360 P 2 4.584988 0.415012
361 S 4 6.196666 -0.196666
362 P 2 4.760873 0.239127
363 S 4 6.008422 -0.008422
364 S 4 6.482412 -0.482412
365 S 4 6.665700 -0.665700
366 S 4 6.011666 -0.011666
367 S 4 6.439104 -0.439104
368 S 4 6.312219 -0.312219
369 P 2 4.729350 0.270650
370 S 4 6.224522 -0.224522
371 P 2 4.579158 0.420842
372 S 4 6.338278 -0.338278
373 S 4 6.525970 -0.525970
374 S 4 6.205420 -0.205420
375 S 4 6.381862 -0.381862
376 S 4 6.164383 -0.164383
377 S 4 6.521309 -0.521309
# Total charge 2552.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.438 -0.438
2 Na 1 9.000 9.931 -0.931
3 Na 1 9.000 9.248 -0.248
4 Na 1 9.000 9.181 -0.181
5 Na 1 9.000 9.347 -0.347
6 Na 1 9.000 9.100 -0.100
7 Na 1 9.000 9.253 -0.253
8 Na 1 9.000 9.005 -0.005
9 Na 1 9.000 9.156 -0.156
10 Na 1 9.000 9.025 -0.025
11 Na 1 9.000 9.582 -0.582
12 Na 1 9.000 10.306 -1.306
13 Na 1 9.000 8.927 0.073
14 Na 1 9.000 9.543 -0.543
15 Na 1 9.000 10.063 -1.063
16 Na 1 9.000 9.092 -0.092
17 Na 1 9.000 9.972 -0.972
18 Na 1 9.000 8.987 0.013
19 Na 1 9.000 9.474 -0.474
20 Na 1 9.000 9.350 -0.350
21 Na 1 9.000 9.643 -0.643
22 Na 1 9.000 9.035 -0.035
23 Na 1 9.000 9.000 0.000
24 Na 1 9.000 9.473 -0.473
25 Na 1 9.000 9.240 -0.240
26 Na 1 9.000 10.520 -1.520
27 Na 1 9.000 9.886 -0.886
28 Na 1 9.000 9.459 -0.459
29 Na 1 9.000 9.049 -0.049
30 Na 1 9.000 9.406 -0.406
31 Na 1 9.000 9.340 -0.340
32 Na 1 9.000 9.022 -0.022
33 Na 1 9.000 9.161 -0.161
34 Na 1 9.000 9.170 -0.170
35 Na 1 9.000 9.202 -0.202
36 Na 1 9.000 9.693 -0.693
37 Na 1 9.000 9.296 -0.296
38 Na 1 9.000 9.216 -0.216
39 Na 1 9.000 8.988 0.012
40 Na 1 9.000 9.056 -0.056
41 Na 1 9.000 9.589 -0.589
42 Na 1 9.000 9.238 -0.238
43 Na 1 9.000 8.907 0.093
44 Na 1 9.000 9.413 -0.413
45 Na 1 9.000 9.340 -0.340
46 Na 1 9.000 9.058 -0.058
47 Na 1 9.000 8.999 0.001
48 Na 1 9.000 9.281 -0.281
49 Na 1 9.000 9.890 -0.890
50 Na 1 9.000 9.160 -0.160
51 Na 1 9.000 9.389 -0.389
52 Na 1 9.000 9.362 -0.362
53 Na 1 9.000 10.355 -1.355
54 Na 1 9.000 9.270 -0.270
55 Na 1 9.000 8.913 0.087
56 Na 1 9.000 9.682 -0.682
57 Na 1 9.000 9.938 -0.938
58 Na 1 9.000 8.990 0.010
59 Na 1 9.000 9.521 -0.521
60 Na 1 9.000 9.009 -0.009
61 Na 1 9.000 8.837 0.163
62 Na 1 9.000 9.571 -0.571
63 Na 1 9.000 9.228 -0.228
64 Na 1 9.000 9.214 -0.214
65 Na 1 9.000 9.675 -0.675
66 Na 1 9.000 9.240 -0.240
67 Na 1 9.000 9.206 -0.206
68 Na 1 9.000 9.982 -0.982
69 Na 1 9.000 9.359 -0.359
70 Na 1 9.000 9.362 -0.362
71 Na 1 9.000 8.775 0.225
72 Na 1 9.000 9.237 -0.237
73 Na 1 9.000 9.252 -0.252
74 Na 1 9.000 9.236 -0.236
75 Na 1 9.000 9.383 -0.383
76 Na 1 9.000 9.232 -0.232
77 Na 1 9.000 9.392 -0.392
78 Na 1 9.000 9.463 -0.463
79 Na 1 9.000 9.309 -0.309
80 Na 1 9.000 9.183 -0.183
81 Na 1 9.000 9.488 -0.488
82 Na 1 9.000 10.075 -1.075
83 Na 1 9.000 9.060 -0.060
84 Na 1 9.000 9.037 -0.037
85 Na 1 9.000 8.984 0.016
86 Na 1 9.000 9.157 -0.157
87 Na 1 9.000 9.158 -0.158
88 Na 1 9.000 9.321 -0.321
89 Na 1 9.000 9.663 -0.663
90 Na 1 9.000 9.517 -0.517
91 Na 1 9.000 9.234 -0.234
92 Na 1 9.000 9.498 -0.498
93 Na 1 9.000 9.586 -0.586
94 Na 1 9.000 9.240 -0.240
95 Na 1 9.000 9.300 -0.300
96 Na 1 9.000 9.153 -0.153
97 Na 1 9.000 9.405 -0.405
98 Na 1 9.000 9.040 -0.040
99 Na 1 9.000 9.456 -0.456
100 Na 1 9.000 8.993 0.007
101 Na 1 9.000 9.130 -0.130
102 Na 1 9.000 8.991 0.009
103 Na 1 9.000 9.912 -0.912
104 Na 1 9.000 8.961 0.039
105 Na 1 9.000 9.424 -0.424
106 Na 1 9.000 9.532 -0.532
107 Na 1 9.000 9.318 -0.318
108 Na 1 9.000 8.999 0.001
109 Na 1 9.000 9.250 -0.250
110 Na 1 9.000 9.546 -0.546
111 Na 1 9.000 9.558 -0.558
112 Na 1 9.000 9.119 -0.119
113 Na 1 9.000 8.981 0.019
114 Na 1 9.000 8.994 0.006
115 Na 1 9.000 9.248 -0.248
116 Na 1 9.000 9.466 -0.466
117 P 2 5.000 3.635 1.365
118 O 3 6.000 6.528 -0.528
119 O 3 6.000 6.530 -0.530
120 O 3 6.000 6.498 -0.498
121 O 3 6.000 6.400 -0.400
122 P 2 5.000 3.583 1.417
123 O 3 6.000 6.496 -0.496
124 O 3 6.000 6.467 -0.467
125 O 3 6.000 6.444 -0.444
126 P 2 5.000 3.554 1.446
127 O 3 6.000 6.525 -0.525
128 O 3 6.000 6.537 -0.537
129 O 3 6.000 6.510 -0.510
130 O 3 6.000 6.574 -0.574
131 P 2 5.000 3.601 1.399
132 O 3 6.000 6.569 -0.569
133 O 3 6.000 6.585 -0.585
134 O 3 6.000 6.589 -0.589
135 P 2 5.000 3.626 1.374
136 O 3 6.000 6.544 -0.544
137 O 3 6.000 6.577 -0.577
138 O 3 6.000 6.479 -0.479
139 O 3 6.000 6.346 -0.346
140 P 2 5.000 3.719 1.281
141 O 3 6.000 6.240 -0.240
142 O 3 6.000 6.383 -0.383
143 O 3 6.000 6.515 -0.515
144 P 2 5.000 3.597 1.403
145 O 3 6.000 6.450 -0.450
146 O 3 6.000 6.393 -0.393
147 O 3 6.000 6.493 -0.493
148 O 3 6.000 6.540 -0.540
149 P 2 5.000 3.621 1.379
150 O 3 6.000 6.575 -0.575
151 O 3 6.000 6.359 -0.359
152 O 3 6.000 6.508 -0.508
153 P 2 5.000 3.513 1.487
154 O 3 6.000 6.411 -0.411
155 O 3 6.000 6.553 -0.553
156 O 3 6.000 6.455 -0.455
157 O 3 6.000 6.422 -0.422
158 P 2 5.000 3.485 1.515
159 O 3 6.000 6.497 -0.497
160 O 3 6.000 6.479 -0.479
161 O 3 6.000 6.423 -0.423
162 P 2 5.000 3.597 1.403
163 O 3 6.000 6.448 -0.448
164 O 3 6.000 6.505 -0.505
165 O 3 6.000 6.513 -0.513
166 O 3 6.000 6.439 -0.439
167 P 2 5.000 3.622 1.378
168 O 3 6.000 6.524 -0.524
169 O 3 6.000 6.463 -0.463
170 O 3 6.000 6.475 -0.475
171 P 2 5.000 3.677 1.323
172 O 3 6.000 6.532 -0.532
173 O 3 6.000 6.370 -0.370
174 O 3 6.000 6.482 -0.482
175 O 3 6.000 6.509 -0.509
176 P 2 5.000 3.738 1.262
177 O 3 6.000 6.531 -0.531
178 O 3 6.000 6.442 -0.442
179 O 3 6.000 6.390 -0.390
180 P 2 5.000 3.650 1.350
181 O 3 6.000 6.610 -0.610
182 O 3 6.000 6.503 -0.503
183 O 3 6.000 6.529 -0.529
184 O 3 6.000 6.535 -0.535
185 P 2 5.000 3.593 1.407
186 O 3 6.000 6.520 -0.520
187 O 3 6.000 6.443 -0.443
188 O 3 6.000 6.394 -0.394
189 P 2 5.000 3.632 1.368
190 O 3 6.000 6.507 -0.507
191 O 3 6.000 6.569 -0.569
192 O 3 6.000 6.492 -0.492
193 O 3 6.000 6.476 -0.476
194 P 2 5.000 3.714 1.286
195 O 3 6.000 6.543 -0.543
196 O 3 6.000 6.441 -0.441
197 O 3 6.000 6.449 -0.449
198 P 2 5.000 3.669 1.331
199 O 3 6.000 6.543 -0.543
200 O 3 6.000 6.463 -0.463
201 O 3 6.000 6.530 -0.530
202 O 3 6.000 6.704 -0.704
203 P 2 5.000 3.589 1.411
204 O 3 6.000 6.731 -0.731
205 O 3 6.000 6.428 -0.428
206 O 3 6.000 6.506 -0.506
207 P 2 5.000 3.595 1.405
208 O 3 6.000 6.599 -0.599
209 O 3 6.000 6.481 -0.481
210 O 3 6.000 6.528 -0.528
211 O 3 6.000 6.519 -0.519
212 P 2 5.000 3.534 1.466
213 O 3 6.000 6.594 -0.594
214 O 3 6.000 6.469 -0.469
215 O 3 6.000 6.364 -0.364
216 P 2 5.000 3.675 1.325
217 O 3 6.000 6.532 -0.532
218 O 3 6.000 6.471 -0.471
219 O 3 6.000 6.479 -0.479
220 O 3 6.000 6.438 -0.438
221 P 2 5.000 3.507 1.493
222 O 3 6.000 6.501 -0.501
223 O 3 6.000 6.420 -0.420
224 O 3 6.000 6.464 -0.464
225 P 2 5.000 4.517 0.483
226 S 4 6.000 5.912 0.088
227 P 2 5.000 4.513 0.487
228 S 4 6.000 5.801 0.199
229 S 4 6.000 5.884 0.116
230 S 4 6.000 5.407 0.593
231 S 4 6.000 5.752 0.248
232 S 4 6.000 5.903 0.097
233 S 4 6.000 5.921 0.079
234 P 2 5.000 4.524 0.476
235 S 4 6.000 5.743 0.257
236 P 2 5.000 4.479 0.521
237 S 4 6.000 5.799 0.201
238 S 4 6.000 5.705 0.295
239 S 4 6.000 5.319 0.681
240 S 4 6.000 5.605 0.395
241 S 4 6.000 5.736 0.264
242 S 4 6.000 5.955 0.045
243 P 2 5.000 4.476 0.524
244 S 4 6.000 5.830 0.170
245 P 2 5.000 4.554 0.446
246 S 4 6.000 5.702 0.298
247 S 4 6.000 5.488 0.512
248 S 4 6.000 5.897 0.103
249 S 4 6.000 5.748 0.252
250 S 4 6.000 5.762 0.238
251 S 4 6.000 5.665 0.335
252 P 2 5.000 4.565 0.435
253 S 4 6.000 5.911 0.089
254 P 2 5.000 4.541 0.459
255 S 4 6.000 5.759 0.241
256 S 4 6.000 6.051 -0.051
257 S 4 6.000 5.591 0.409
258 S 4 6.000 5.771 0.229
259 S 4 6.000 5.947 0.053
260 S 4 6.000 5.844 0.156
261 P 2 5.000 4.525 0.475
262 S 4 6.000 5.605 0.395
263 P 2 5.000 4.486 0.514
264 S 4 6.000 5.561 0.439
265 S 4 6.000 5.790 0.210
266 S 4 6.000 5.919 0.081
267 S 4 6.000 6.007 -0.007
268 S 4 6.000 5.970 0.030
269 S 4 6.000 5.936 0.064
270 P 2 5.000 4.504 0.496
271 S 4 6.000 5.907 0.093
272 P 2 5.000 4.540 0.460
273 S 4 6.000 5.654 0.346
274 S 4 6.000 5.878 0.122
275 S 4 6.000 5.947 0.053
276 S 4 6.000 5.701 0.299
277 S 4 6.000 5.878 0.122
278 S 4 6.000 5.783 0.217
279 P 2 5.000 4.490 0.510
280 S 4 6.000 5.666 0.334
281 P 2 5.000 4.476 0.524
282 S 4 6.000 5.759 0.241
283 S 4 6.000 5.659 0.341
284 S 4 6.000 5.737 0.263
285 S 4 6.000 5.676 0.324
286 S 4 6.000 5.779 0.221
287 S 4 6.000 5.794 0.206
288 P 2 5.000 4.368 0.632
289 S 4 6.000 5.824 0.176
290 P 2 5.000 4.572 0.428
291 S 4 6.000 5.747 0.253
292 S 4 6.000 5.594 0.406
293 S 4 6.000 5.939 0.061
294 S 4 6.000 5.862 0.138
295 S 4 6.000 5.844 0.156
296 S 4 6.000 5.707 0.293
297 P 2 5.000 4.377 0.623
298 S 4 6.000 5.717 0.283
299 P 2 5.000 4.472 0.528
300 S 4 6.000 5.665 0.335
301 S 4 6.000 5.450 0.550
302 S 4 6.000 5.551 0.449
303 S 4 6.000 5.820 0.180
304 S 4 6.000 6.013 -0.013
305 S 4 6.000 5.767 0.233
306 P 2 5.000 4.551 0.449
307 S 4 6.000 5.869 0.131
308 P 2 5.000 4.523 0.477
309 S 4 6.000 5.846 0.154
310 S 4 6.000 5.548 0.452
311 S 4 6.000 5.896 0.104
312 S 4 6.000 5.685 0.315
313 S 4 6.000 5.956 0.044
314 S 4 6.000 5.809 0.191
315 P 2 5.000 4.512 0.488
316 S 4 6.000 5.514 0.486
317 P 2 5.000 4.494 0.506
318 S 4 6.000 5.713 0.287
319 S 4 6.000 5.812 0.188
320 S 4 6.000 5.763 0.237
321 S 4 6.000 5.681 0.319
322 S 4 6.000 5.691 0.309
323 S 4 6.000 5.840 0.160
324 P 2 5.000 4.416 0.584
325 S 4 6.000 5.686 0.314
326 P 2 5.000 4.525 0.475
327 S 4 6.000 5.639 0.361
328 S 4 6.000 5.591 0.409
329 S 4 6.000 5.795 0.205
330 S 4 6.000 5.681 0.319
331 S 4 6.000 5.940 0.060
332 S 4 6.000 5.272 0.728
333 P 2 5.000 4.516 0.484
334 S 4 6.000 5.783 0.217
335 P 2 5.000 4.518 0.482
336 S 4 6.000 5.845 0.155
337 S 4 6.000 5.919 0.081
338 S 4 6.000 5.713 0.287
339 S 4 6.000 5.873 0.127
340 S 4 6.000 5.672 0.328
341 S 4 6.000 5.779 0.221
342 P 2 5.000 4.415 0.585
343 S 4 6.000 5.794 0.206
344 P 2 5.000 4.524 0.476
345 S 4 6.000 5.710 0.290
346 S 4 6.000 5.881 0.119
347 S 4 6.000 5.966 0.034
348 S 4 6.000 5.900 0.100
349 S 4 6.000 6.049 -0.049
350 S 4 6.000 5.558 0.442
351 P 2 5.000 4.535 0.465
352 S 4 6.000 5.714 0.286
353 P 2 5.000 4.500 0.500
354 S 4 6.000 5.881 0.119
355 S 4 6.000 5.384 0.616
356 S 4 6.000 5.885 0.115
357 S 4 6.000 5.734 0.266
358 S 4 6.000 5.783 0.217
359 S 4 6.000 5.729 0.271
360 P 2 5.000 4.532 0.468
361 S 4 6.000 5.735 0.265
362 P 2 5.000 4.401 0.599
363 S 4 6.000 5.933 0.067
364 S 4 6.000 5.259 0.741
365 S 4 6.000 5.587 0.413
366 S 4 6.000 5.265 0.735
367 S 4 6.000 5.764 0.236
368 S 4 6.000 5.647 0.353
369 P 2 5.000 4.456 0.544
370 S 4 6.000 5.697 0.303
371 P 2 5.000 4.430 0.570
372 S 4 6.000 5.820 0.180
373 S 4 6.000 5.751 0.249
374 S 4 6.000 5.906 0.094
375 S 4 6.000 5.592 0.408
376 S 4 6.000 5.379 0.621
377 S 4 6.000 5.460 0.540
Total Charge -0.001
!-----------------------------------------------------------------------------!
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1817313972 311.8182686028
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5711.5494693924 -5399.7312193693
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999814204
Total charge density (r-space): 0.0000185796
Total Rho_soft + Rho0_soft (g-space): -0.0000038433
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -8414.925359381457383
STRESS TENSOR [GPa]
X Y Z
X 10.31568619 -1.02036245 -0.85659173
Y -1.02036245 6.88489233 0.43800939
Z -0.85659173 0.43800939 6.62652249
1/3 Trace(stress tensor): 7.94236700E+00
Det(stress tensor) : 4.57467119E+02
EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
6.29634625 6.72188170 10.80887306
0.03587740 0.34532759 0.93779618
-0.55587157 0.78673334 -0.26843520
0.83049359 0.51166348 -0.22018374
-------- Informations at step = 0 ------------
Optimization Method = BFGS
Total Energy = -8414.9253593815
Internal Pressure [bar] = 79423.6700398930
Used time = 518.459
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 1
--------------------------
Step is scaled; Scaling factor = 0.12267
CELL| Volume [angstrom^3]: 8303.766
CELL| Vector a [angstrom]: 20.250 0.000 0.000 |a| = 20.250
CELL| Vector b [angstrom]: 0.000 20.250 0.000 |b| = 20.250
CELL| Vector c [angstrom]: 0.000 0.000 20.250 |c| = 20.250
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
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 11858741 cutoff [a.u.] 250.00
count for grid 2: 6131531 cutoff [a.u.] 83.33
count for grid 3: 5807301 cutoff [a.u.] 27.78
count for grid 4: 2249575 cutoff [a.u.] 9.26
count for grid 5: 605786 cutoff [a.u.] 3.09
total gridlevel count : 26652934
PW_GRID| Information for grid number 506
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 144 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 250.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -137 137 Points: 275
PW_GRID| Bounds 2 -137 137 Points: 275
PW_GRID| Bounds 3 -137 137 Points: 275
PW_GRID| Volume element (a.u.^3) 0.2694E-02 Volume (a.u.^3) 56036.5887
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 144422.7 144650 144375
PW_GRID| G-Rays 525.2 526 525
PW_GRID| Real Space Points 144422.7 151250 75625
PW_GRID| Information for grid number 507
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 144 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 83.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -80 79 Points: 160
PW_GRID| Bounds 2 -80 79 Points: 160
PW_GRID| Bounds 3 -80 79 Points: 160
PW_GRID| Volume element (a.u.^3) 0.1368E-01 Volume (a.u.^3) 56036.5887
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 28444.4 28800 28160
PW_GRID| G-Rays 177.8 180 176
PW_GRID| Real Space Points 28444.4 51200 25600
PW_GRID| Information for grid number 508
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 27.8
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -48 47 Points: 96
PW_GRID| Bounds 2 -48 47 Points: 96
PW_GRID| Bounds 3 -48 47 Points: 96
PW_GRID| Volume element (a.u.^3) 0.6334E-01 Volume (a.u.^3) 56036.5887
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 6144.0 6240 6048
PW_GRID| G-Rays 64.0 65 63
PW_GRID| Real Space Points 6144.0 6144 6144
PW_GRID| Information for grid number 509
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 9.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -27 26 Points: 54
PW_GRID| Bounds 2 -27 26 Points: 54
PW_GRID| Bounds 3 -27 26 Points: 54
PW_GRID| Volume element (a.u.^3) 0.3559 Volume (a.u.^3) 56036.5887
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 1093.5 1188 1026
PW_GRID| G-Rays 20.2 22 19
PW_GRID| Real Space Points 1093.5 1350 864
PW_GRID| Information for grid number 510
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 3.1
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -16 15 Points: 32
PW_GRID| Bounds 2 -16 15 Points: 32
PW_GRID| Bounds 3 -16 15 Points: 32
PW_GRID| Volume element (a.u.^3) 1.710 Volume (a.u.^3) 56036.5887
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 227.6 256 192
PW_GRID| G-Rays 7.1 8 6
PW_GRID| Real Space Points 227.6 288 128
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 506
RS_GRID| Bounds 1 -137 137 Points: 275
RS_GRID| Bounds 2 -137 137 Points: 275
RS_GRID| Bounds 3 -137 137 Points: 275
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 28
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 28
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 28
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 124.8 125 124
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 101.8 102 101
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 101.8 102 101
RS_GRID| Information for grid number 507
RS_GRID| Bounds 1 -80 79 Points: 160
RS_GRID| Bounds 2 -80 79 Points: 160
RS_GRID| Bounds 3 -80 79 Points: 160
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 26
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 26
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 26
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 92.0 92 92
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 78.7 79 78
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 78.7 79 78
RS_GRID| Information for grid number 508
RS_GRID| Bounds 1 -48 47 Points: 96
RS_GRID| Bounds 2 -48 47 Points: 96
RS_GRID| Bounds 3 -48 47 Points: 96
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 509
RS_GRID| Bounds 1 -27 26 Points: 54
RS_GRID| Bounds 2 -27 26 Points: 54
RS_GRID| Bounds 3 -27 26 Points: 54
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 510
RS_GRID| Bounds 1 -16 15 Points: 32
RS_GRID| Bounds 2 -16 15 Points: 32
RS_GRID| Bounds 3 -16 15 Points: 32
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 201334
Total number of matrix elements: 62967498
Average number of particle pairs: 1399
Maximum number of particle pairs: 1737
Average number of matrix element: 437275
Maximum number of matrix elements: 484546
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 71180
Percentage non-zero blocks: 99.90
Average number of blocks per CPU: 495
Maximum number of blocks per CPU: 616
Average number of matrix elements per CPU: 160132
Maximum number of matrix elements per CPU: 180582
Number of electrons: 2552
Number of occupied orbitals: 1276
Number of molecular orbitals: 1276
Number of orbital functions: 6786
Number of independent orbital functions: 6786
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 0
B(1) = 1.000000
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.3093843475 311.6906156525
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5374.9460123581 -5063.2554113210
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999853846
Total charge density (r-space): 0.0000146154
Total Rho_soft + Rho0_soft (g-space): -0.0000077915
1 OT CG 0.80E-01 4.1 0.00036348 -8416.1285280442 -8.42E+03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1610315097 311.8389684903
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5369.6294777118 -5057.7905237200
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999855014
Total charge density (r-space): 0.0000144986
Total Rho_soft + Rho0_soft (g-space): -0.0000079069
2 OT LS 0.86E-01 3.3 -8416.1773347639
Trace(PS): 2552.0000000001
Electronic density on regular grids: -2240.1504420794 311.8495579206
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5369.2556240485 -5057.4060806179
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999855100
Total charge density (r-space): 0.0000144900
Total Rho_soft + Rho0_soft (g-space): -0.0000079153
3 OT CG 0.86E-01 4.4 0.00046923 -8416.1775499058 -4.90E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.0413495122 311.9586504878
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5361.9521242771 -5049.9934879512
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999858380
Total charge density (r-space): 0.0000141620
Total Rho_soft + Rho0_soft (g-space): -0.0000082423
4 OT LS 0.25E-01 3.3 -8416.0565171581
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1207226755 311.8792773245
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5367.1016956473 -5055.2224327224
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999856003
Total charge density (r-space): 0.0000143997
Total Rho_soft + Rho0_soft (g-space): -0.0000080054
5 OT CG 0.25E-01 4.5 0.00028001 -8416.2010277617 -2.35E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1749168818 311.8250831182
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5367.5027496373 -5055.6776808777
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999856413
Total charge density (r-space): 0.0000143587
Total Rho_soft + Rho0_soft (g-space): -0.0000080469
6 OT LS 0.40E-01 3.3 -8416.2125507481
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2077901679 311.7922098321
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5367.7561931954 -5055.9639976967
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999856666
Total charge density (r-space): 0.0000143334
Total Rho_soft + Rho0_soft (g-space): -0.0000080726
7 OT CG 0.40E-01 4.4 0.00021040 -8416.2144805051 -1.35E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2938912841 311.7061087159
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5369.2375087330 -5057.5314143500
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999856671
Total charge density (r-space): 0.0000143329
Total Rho_soft + Rho0_soft (g-space): -0.0000080739
8 OT LS 0.27E-01 3.3 -8416.2184982425
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2663951163 311.7336048837
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5368.7603322038 -5057.0267416533
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999856668
Total charge density (r-space): 0.0000143332
Total Rho_soft + Rho0_soft (g-space): -0.0000080733
9 OT CG 0.27E-01 4.5 0.00013276 -8416.2196414573 -5.16E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2883285144 311.7116714856
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5369.4043245241 -5057.6926674043
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999856342
Total charge density (r-space): 0.0000143658
Total Rho_soft + Rho0_soft (g-space): -0.0000080409
10 OT LS 0.36E-01 3.3 -8416.2222267650
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2960040614 311.7039959386
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5369.6307833998 -5057.9268018384
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999856228
Total charge density (r-space): 0.0000143772
Total Rho_soft + Rho0_soft (g-space): -0.0000080296
11 OT CG 0.36E-01 4.9 0.00010433 -8416.2224134802 -2.77E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.3024532722 311.6975467278
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5370.0348155196 -5058.3372832219
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999855698
Total charge density (r-space): 0.0000144302
Total Rho_soft + Rho0_soft (g-space): -0.0000079767
12 OT LS 0.33E-01 3.4 -8416.2239261564
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.3017868319 311.6982131681
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5369.9925383698 -5058.2943396264
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999855753
Total charge density (r-space): 0.0000144247
Total Rho_soft + Rho0_soft (g-space): -0.0000079822
13 OT CG 0.33E-01 4.5 0.00007627 -8416.2239469848 -1.53E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2968601437 311.7031398563
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5369.9382229148 -5058.2350975130
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999855455
Total charge density (r-space): 0.0000144545
Total Rho_soft + Rho0_soft (g-space): -0.0000079523
14 OT LS 0.38E-01 3.3 -8416.2248891308
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2959876905 311.7040123095
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5369.9287810762 -5058.2247832264
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999855402
Total charge density (r-space): 0.0000144598
Total Rho_soft + Rho0_soft (g-space): -0.0000079470
15 OT CG 0.38E-01 4.5 0.00006287 -8416.2249107909 -9.64E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2878521924 311.7121478076
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5369.7043397933 -5057.9922064648
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999855209
Total charge density (r-space): 0.0000144791
Total Rho_soft + Rho0_soft (g-space): -0.0000079276
16 OT LS 0.39E-01 3.3 -8416.2255705838
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2877917943 311.7122082057
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5369.7026812652 -5057.9904875388
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999855207
Total charge density (r-space): 0.0000144793
Total Rho_soft + Rho0_soft (g-space): -0.0000079274
17 OT CG 0.39E-01 4.5 0.00005645 -8416.2255706194 -6.60E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2807050777 311.7192949223
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5369.5311847110 -5057.8119042797
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999855091
Total charge density (r-space): 0.0000144909
Total Rho_soft + Rho0_soft (g-space): -0.0000079157
18 OT LS 0.43E-01 3.3 -8416.2261584502
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2798703659 311.7201296341
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5369.5111078628 -5057.7909927210
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999855077
Total charge density (r-space): 0.0000144923
Total Rho_soft + Rho0_soft (g-space): -0.0000079143
19 OT CG 0.43E-01 4.5 0.00005444 -8416.2261650322 -5.94E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2749657702 311.7250342298
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5369.4893751939 -5057.7643554670
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999854971
Total charge density (r-space): 0.0000145029
Total Rho_soft + Rho0_soft (g-space): -0.0000079037
20 OT LS 0.43E-01 3.3 -8416.2267102748
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2750328062 311.7249671938
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5369.4896606771 -5057.7647079861
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999854972
Total charge density (r-space): 0.0000145028
Total Rho_soft + Rho0_soft (g-space): -0.0000079038
21 OT CG 0.43E-01 4.4 0.00005261 -8416.2267103792 -5.45E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2735263148 311.7264736852
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5369.5820332658 -5057.8555740912
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999854894
Total charge density (r-space): 0.0000145106
Total Rho_soft + Rho0_soft (g-space): -0.0000078960
22 OT LS 0.46E-01 3.3 -8416.2272575945
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2734045331 311.7265954669
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5369.5895307459 -5057.8629497902
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999854888
Total charge density (r-space): 0.0000145112
Total Rho_soft + Rho0_soft (g-space): -0.0000078954
23 OT CG 0.46E-01 4.8 0.00005110 -8416.2272606556 -5.50E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2727803558 311.7272196442
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5369.6373024447 -5057.9100973139
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999854866
Total charge density (r-space): 0.0000145134
Total Rho_soft + Rho0_soft (g-space): -0.0000078932
24 OT LS 0.45E-01 3.7 -8416.2277690654
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2727932091 311.7272067909
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5369.6363187191 -5057.9091264416
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999854867
Total charge density (r-space): 0.0000145133
Total Rho_soft + Rho0_soft (g-space): -0.0000078932
25 OT CG 0.45E-01 4.8 0.00005008 -8416.2277692833 -5.09E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2710164699 311.7289835301
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5369.5868517540 -5057.8578827329
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999854910
Total charge density (r-space): 0.0000145090
Total Rho_soft + Rho0_soft (g-space): -0.0000078975
26 OT LS 0.40E-01 3.6 -8416.2282032575
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2711958858 311.7288041142
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5369.5917632613 -5057.8629736566
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999854905
Total charge density (r-space): 0.0000145095
Total Rho_soft + Rho0_soft (g-space): -0.0000078971
27 OT CG 0.40E-01 4.8 0.00004696 -8416.2282087428 -4.39E-04
*** SCF run converged in 27 steps ***
Electronic density on regular grids: -2240.2711958858 311.7288041142
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5369.5917632613 -5057.8629736566
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999854905
Total charge density (r-space): 0.0000145095
Total Rho_soft + Rho0_soft (g-space): -0.0000078971
Overlap energy of the core charge distribution: 0.00001240729578
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5309.72217332263972
Hartree energy: 6236.63388494025094
Exchange-correlation energy: -1088.59970858061706
GAPW| Exc from hard and soft atomic rho1: -399.40662944564065
GAPW| local Eh = 1 center integrals: 48.59307113370420
Total energy: -8416.22820874277750
outer SCF iter = 1 RMS gradient = 0.47E-04 energy = -8416.2282087428
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2693796413 311.7306203587
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5369.5691984585 -5057.8385926027
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999854971
Total charge density (r-space): 0.0000145029
Total Rho_soft + Rho0_soft (g-space): -0.0000079036
1 OT CG 0.80E-01 10.7 0.00004161 -8416.2286250930 -4.16E-04
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -2240.2693796413 311.7306203587
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5369.5691984585 -5057.8385926027
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999854971
Total charge density (r-space): 0.0000145029
Total Rho_soft + Rho0_soft (g-space): -0.0000079036
Overlap energy of the core charge distribution: 0.00001240729578
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5309.74497088863063
Hartree energy: 6236.61651522872671
Exchange-correlation energy: -1088.60261460566016
GAPW| Exc from hard and soft atomic rho1: -399.40890479729001
GAPW| local Eh = 1 center integrals: 48.59240830572202
Total energy: -8416.22862509298466
outer SCF iter = 2 RMS gradient = 0.42E-04 energy = -8416.2286250930
outer SCF loop converged in 2 iterations or 28 steps
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.431904 0.568096
2 Na 1 9.041700 -0.041700
3 Na 1 8.366528 0.633472
4 Na 1 8.699462 0.300538
5 Na 1 8.491471 0.508529
6 Na 1 8.618313 0.381687
7 Na 1 8.666728 0.333272
8 Na 1 8.651322 0.348678
9 Na 1 8.740861 0.259139
10 Na 1 8.656389 0.343611
11 Na 1 8.246374 0.753626
12 Na 1 8.299351 0.700649
13 Na 1 8.722160 0.277840
14 Na 1 8.283756 0.716244
15 Na 1 8.274199 0.725801
16 Na 1 9.120883 -0.120883
17 Na 1 8.598162 0.401838
18 Na 1 8.600918 0.399082
19 Na 1 8.533531 0.466469
20 Na 1 8.392411 0.607589
21 Na 1 8.524383 0.475617
22 Na 1 8.422497 0.577503
23 Na 1 8.677082 0.322918
24 Na 1 8.552883 0.447117
25 Na 1 8.590314 0.409686
26 Na 1 8.565266 0.434734
27 Na 1 8.289970 0.710030
28 Na 1 8.769140 0.230860
29 Na 1 8.572637 0.427363
30 Na 1 8.436096 0.563904
31 Na 1 8.501419 0.498581
32 Na 1 8.528999 0.471001
33 Na 1 8.391581 0.608419
34 Na 1 8.912002 0.087998
35 Na 1 8.456979 0.543021
36 Na 1 8.546986 0.453014
37 Na 1 8.676640 0.323360
38 Na 1 8.696589 0.303411
39 Na 1 8.822745 0.177255
40 Na 1 8.856472 0.143528
41 Na 1 8.255149 0.744851
42 Na 1 8.734178 0.265822
43 Na 1 8.691871 0.308129
44 Na 1 8.719074 0.280926
45 Na 1 8.465659 0.534341
46 Na 1 8.613916 0.386084
47 Na 1 9.010830 -0.010830
48 Na 1 8.566043 0.433957
49 Na 1 8.560104 0.439896
50 Na 1 8.703551 0.296449
51 Na 1 8.383723 0.616277
52 Na 1 8.432198 0.567802
53 Na 1 8.821894 0.178106
54 Na 1 8.636324 0.363676
55 Na 1 8.904771 0.095229
56 Na 1 8.522468 0.477532
57 Na 1 8.630302 0.369698
58 Na 1 9.222845 -0.222845
59 Na 1 8.767522 0.232478
60 Na 1 8.466868 0.533132
61 Na 1 8.514333 0.485667
62 Na 1 8.313951 0.686049
63 Na 1 8.441742 0.558258
64 Na 1 8.709120 0.290880
65 Na 1 8.467566 0.532434
66 Na 1 8.481832 0.518168
67 Na 1 8.880961 0.119039
68 Na 1 8.711616 0.288384
69 Na 1 8.665846 0.334154
70 Na 1 8.745122 0.254878
71 Na 1 8.661291 0.338709
72 Na 1 8.558139 0.441861
73 Na 1 8.382065 0.617935
74 Na 1 8.582594 0.417406
75 Na 1 8.530498 0.469502
76 Na 1 8.378554 0.621446
77 Na 1 8.467888 0.532112
78 Na 1 8.314561 0.685439
79 Na 1 8.439288 0.560712
80 Na 1 8.748386 0.251614
81 Na 1 8.591957 0.408043
82 Na 1 8.556687 0.443313
83 Na 1 8.700341 0.299659
84 Na 1 8.592705 0.407295
85 Na 1 9.050834 -0.050834
86 Na 1 8.639299 0.360701
87 Na 1 8.559880 0.440120
88 Na 1 8.514142 0.485858
89 Na 1 8.359718 0.640282
90 Na 1 8.390660 0.609340
91 Na 1 8.691811 0.308189
92 Na 1 8.353558 0.646442
93 Na 1 8.400832 0.599168
94 Na 1 8.603514 0.396486
95 Na 1 8.718093 0.281907
96 Na 1 8.190298 0.809702
97 Na 1 8.835454 0.164546
98 Na 1 8.752748 0.247252
99 Na 1 8.527858 0.472142
100 Na 1 9.013743 -0.013743
101 Na 1 8.630699 0.369301
102 Na 1 8.439887 0.560113
103 Na 1 8.358685 0.641315
104 Na 1 9.162156 -0.162156
105 Na 1 8.537754 0.462246
106 Na 1 8.302682 0.697318
107 Na 1 8.750542 0.249458
108 Na 1 8.452422 0.547578
109 Na 1 8.356268 0.643732
110 Na 1 8.347326 0.652674
111 Na 1 8.454233 0.545767
112 Na 1 8.815619 0.184381
113 Na 1 8.582819 0.417181
114 Na 1 8.633717 0.366283
115 Na 1 8.739521 0.260479
116 Na 1 8.465968 0.534032
117 P 2 4.332558 0.667442
118 O 3 6.393908 -0.393908
119 O 3 6.371205 -0.371205
120 O 3 6.203641 -0.203641
121 O 3 6.687961 -0.687961
122 P 2 4.320380 0.679620
123 O 3 6.609215 -0.609215
124 O 3 6.355917 -0.355917
125 O 3 6.566325 -0.566325
126 P 2 4.444267 0.555733
127 O 3 6.350148 -0.350148
128 O 3 6.464135 -0.464135
129 O 3 6.256145 -0.256145
130 O 3 6.337135 -0.337135
131 P 2 4.370622 0.629378
132 O 3 6.414493 -0.414493
133 O 3 6.315357 -0.315357
134 O 3 6.265945 -0.265945
135 P 2 4.381526 0.618474
136 O 3 6.425149 -0.425149
137 O 3 6.440736 -0.440736
138 O 3 6.307634 -0.307634
139 O 3 6.475710 -0.475710
140 P 2 4.230252 0.769748
141 O 3 6.549006 -0.549006
142 O 3 6.257102 -0.257102
143 O 3 6.262816 -0.262816
144 P 2 4.405629 0.594371
145 O 3 6.544805 -0.544805
146 O 3 6.451103 -0.451103
147 O 3 6.272297 -0.272297
148 O 3 6.473729 -0.473729
149 P 2 4.391963 0.608037
150 O 3 6.598164 -0.598164
151 O 3 6.460489 -0.460489
152 O 3 6.392157 -0.392157
153 P 2 4.451689 0.548311
154 O 3 6.507030 -0.507030
155 O 3 6.435293 -0.435293
156 O 3 6.165925 -0.165925
157 O 3 6.399606 -0.399606
158 P 2 4.469050 0.530950
159 O 3 6.496995 -0.496995
160 O 3 6.301350 -0.301350
161 O 3 6.503007 -0.503007
162 P 2 4.339646 0.660354
163 O 3 6.490829 -0.490829
164 O 3 6.498922 -0.498922
165 O 3 6.250463 -0.250463
166 O 3 6.444190 -0.444190
167 P 2 4.142780 0.857220
168 O 3 6.405283 -0.405283
169 O 3 6.360895 -0.360895
170 O 3 6.314877 -0.314877
171 P 2 4.306368 0.693632
172 O 3 6.481994 -0.481994
173 O 3 6.608011 -0.608011
174 O 3 6.325606 -0.325606
175 O 3 6.582144 -0.582144
176 P 2 4.260523 0.739477
177 O 3 6.620153 -0.620153
178 O 3 6.502332 -0.502332
179 O 3 6.413063 -0.413063
180 P 2 4.295574 0.704426
181 O 3 6.300673 -0.300673
182 O 3 6.509857 -0.509857
183 O 3 6.220793 -0.220793
184 O 3 6.510926 -0.510926
185 P 2 4.325780 0.674220
186 O 3 6.518320 -0.518320
187 O 3 6.288257 -0.288257
188 O 3 6.302019 -0.302019
189 P 2 4.376534 0.623466
190 O 3 6.409518 -0.409518
191 O 3 6.439956 -0.439956
192 O 3 6.227835 -0.227835
193 O 3 6.478319 -0.478319
194 P 2 4.271518 0.728482
195 O 3 6.415590 -0.415590
196 O 3 6.461466 -0.461466
197 O 3 6.515448 -0.515448
198 P 2 4.395469 0.604531
199 O 3 6.311858 -0.311858
200 O 3 6.487379 -0.487379
201 O 3 6.258712 -0.258712
202 O 3 6.362175 -0.362175
203 P 2 4.412819 0.587181
204 O 3 6.209507 -0.209507
205 O 3 6.465255 -0.465255
206 O 3 6.450975 -0.450975
207 P 2 4.399972 0.600028
208 O 3 6.357375 -0.357375
209 O 3 6.539476 -0.539476
210 O 3 6.188467 -0.188467
211 O 3 6.394790 -0.394790
212 P 2 4.435767 0.564233
213 O 3 6.469252 -0.469252
214 O 3 6.369138 -0.369138
215 O 3 6.485218 -0.485218
216 P 2 4.353500 0.646500
217 O 3 6.447820 -0.447820
218 O 3 6.436609 -0.436609
219 O 3 6.239187 -0.239187
220 O 3 6.228800 -0.228800
221 P 2 4.429004 0.570996
222 O 3 6.503676 -0.503676
223 O 3 6.292967 -0.292967
224 O 3 6.468091 -0.468091
225 P 2 4.715556 0.284444
226 S 4 6.117288 -0.117288
227 P 2 4.607972 0.392028
228 S 4 6.442455 -0.442455
229 S 4 6.321406 -0.321406
230 S 4 6.628986 -0.628986
231 S 4 6.577233 -0.577233
232 S 4 6.216530 -0.216530
233 S 4 6.282609 -0.282609
234 P 2 4.695654 0.304346
235 S 4 6.174499 -0.174499
236 P 2 4.748950 0.251050
237 S 4 6.208124 -0.208124
238 S 4 6.292631 -0.292631
239 S 4 6.009074 -0.009074
240 S 4 6.359365 -0.359365
241 S 4 6.289356 -0.289356
242 S 4 6.350198 -0.350198
243 P 2 4.680300 0.319700
244 S 4 5.943393 0.056607
245 P 2 4.654590 0.345410
246 S 4 6.533110 -0.533110
247 S 4 6.623311 -0.623311
248 S 4 6.289950 -0.289950
249 S 4 6.504830 -0.504830
250 S 4 6.456764 -0.456764
251 S 4 6.259562 -0.259562
252 P 2 4.731187 0.268813
253 S 4 6.205243 -0.205243
254 P 2 4.586927 0.413073
255 S 4 6.409109 -0.409109
256 S 4 6.091524 -0.091524
257 S 4 6.631738 -0.631738
258 S 4 6.454068 -0.454068
259 S 4 6.270455 -0.270455
260 S 4 6.153058 -0.153058
261 P 2 4.756288 0.243712
262 S 4 6.298326 -0.298326
263 P 2 4.757659 0.242341
264 S 4 6.103858 -0.103858
265 S 4 6.336495 -0.336495
266 S 4 6.276260 -0.276260
267 S 4 6.336151 -0.336151
268 S 4 6.240999 -0.240999
269 S 4 6.040346 -0.040346
270 P 2 4.687304 0.312696
271 S 4 6.154751 -0.154751
272 P 2 4.645100 0.354900
273 S 4 6.281885 -0.281885
274 S 4 6.222196 -0.222196
275 S 4 6.113357 -0.113357
276 S 4 6.526383 -0.526383
277 S 4 6.390115 -0.390115
278 S 4 6.472413 -0.472413
279 P 2 4.725574 0.274426
280 S 4 6.186259 -0.186259
281 P 2 4.652567 0.347433
282 S 4 6.459368 -0.459368
283 S 4 6.588973 -0.588973
284 S 4 6.420039 -0.420039
285 S 4 6.538357 -0.538357
286 S 4 6.413259 -0.413259
287 S 4 6.348604 -0.348604
288 P 2 4.741671 0.258329
289 S 4 6.169269 -0.169269
290 P 2 4.804836 0.195164
291 S 4 6.158997 -0.158997
292 S 4 6.564578 -0.564578
293 S 4 6.004647 -0.004647
294 S 4 6.092425 -0.092425
295 S 4 6.111877 -0.111877
296 S 4 6.272721 -0.272721
297 P 2 4.685817 0.314183
298 S 4 6.170787 -0.170787
299 P 2 4.699567 0.300433
300 S 4 6.510752 -0.510752
301 S 4 6.403953 -0.403953
302 S 4 6.472920 -0.472920
303 S 4 6.463700 -0.463700
304 S 4 6.287483 -0.287483
305 S 4 6.408288 -0.408288
306 P 2 4.716233 0.283767
307 S 4 6.116034 -0.116034
308 P 2 4.664102 0.335898
309 S 4 6.314912 -0.314912
310 S 4 6.608206 -0.608206
311 S 4 6.421979 -0.421979
312 S 4 6.531741 -0.531741
313 S 4 6.405424 -0.405424
314 S 4 6.140169 -0.140169
315 P 2 4.627375 0.372625
316 S 4 6.374462 -0.374462
317 P 2 4.622465 0.377535
318 S 4 6.403681 -0.403681
319 S 4 6.375673 -0.375673
320 S 4 6.347899 -0.347899
321 S 4 6.352313 -0.352313
322 S 4 6.381166 -0.381166
323 S 4 6.422654 -0.422654
324 P 2 4.729654 0.270346
325 S 4 6.185934 -0.185934
326 P 2 4.568075 0.431925
327 S 4 6.413458 -0.413458
328 S 4 6.508297 -0.508297
329 S 4 6.469075 -0.469075
330 S 4 6.544072 -0.544072
331 S 4 6.339782 -0.339782
332 S 4 6.272370 -0.272370
333 P 2 4.759021 0.240979
334 S 4 6.301455 -0.301455
335 P 2 4.726336 0.273664
336 S 4 6.361517 -0.361517
337 S 4 6.375857 -0.375857
338 S 4 6.470101 -0.470101
339 S 4 6.081937 -0.081937
340 S 4 6.405688 -0.405688
341 S 4 6.354815 -0.354815
342 P 2 4.731943 0.268057
343 S 4 6.161202 -0.161202
344 P 2 4.673265 0.326735
345 S 4 6.376426 -0.376426
346 S 4 6.348792 -0.348792
347 S 4 6.447606 -0.447606
348 S 4 6.300929 -0.300929
349 S 4 6.270682 -0.270682
350 S 4 6.481274 -0.481274
351 P 2 4.643782 0.356218
352 S 4 6.032035 -0.032035
353 P 2 4.641972 0.358028
354 S 4 6.289562 -0.289562
355 S 4 6.565417 -0.565417
356 S 4 6.362856 -0.362856
357 S 4 6.382871 -0.382871
358 S 4 6.322225 -0.322225
359 S 4 6.343794 -0.343794
360 P 2 4.615871 0.384129
361 S 4 6.195456 -0.195456
362 P 2 4.786315 0.213685
363 S 4 6.021464 -0.021464
364 S 4 6.488282 -0.488282
365 S 4 6.669259 -0.669259
366 S 4 6.064275 -0.064275
367 S 4 6.431736 -0.431736
368 S 4 6.297894 -0.297894
369 P 2 4.765088 0.234912
370 S 4 6.235148 -0.235148
371 P 2 4.640778 0.359222
372 S 4 6.333873 -0.333873
373 S 4 6.522888 -0.522888
374 S 4 6.200035 -0.200035
375 S 4 6.375344 -0.375344
376 S 4 6.151515 -0.151515
377 S 4 6.494566 -0.494566
# Total charge 2552.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.402 -0.402
2 Na 1 9.000 9.982 -0.982
3 Na 1 9.000 9.206 -0.206
4 Na 1 9.000 9.170 -0.170
5 Na 1 9.000 9.306 -0.306
6 Na 1 9.000 9.077 -0.077
7 Na 1 9.000 9.233 -0.233
8 Na 1 9.000 8.983 0.017
9 Na 1 9.000 9.144 -0.144
10 Na 1 9.000 9.006 -0.006
11 Na 1 9.000 9.530 -0.530
12 Na 1 9.000 10.237 -1.237
13 Na 1 9.000 8.914 0.086
14 Na 1 9.000 9.483 -0.483
15 Na 1 9.000 9.997 -0.997
16 Na 1 9.000 9.079 -0.079
17 Na 1 9.000 9.919 -0.919
18 Na 1 9.000 8.970 0.030
19 Na 1 9.000 9.426 -0.426
20 Na 1 9.000 9.318 -0.318
21 Na 1 9.000 9.596 -0.596
22 Na 1 9.000 9.012 -0.012
23 Na 1 9.000 8.983 0.017
24 Na 1 9.000 9.445 -0.445
25 Na 1 9.000 9.226 -0.226
26 Na 1 9.000 10.470 -1.470
27 Na 1 9.000 9.831 -0.831
28 Na 1 9.000 9.440 -0.440
29 Na 1 9.000 9.023 -0.023
30 Na 1 9.000 9.373 -0.373
31 Na 1 9.000 9.313 -0.313
32 Na 1 9.000 9.002 -0.002
33 Na 1 9.000 9.126 -0.126
34 Na 1 9.000 9.152 -0.152
35 Na 1 9.000 9.164 -0.164
36 Na 1 9.000 9.651 -0.651
37 Na 1 9.000 9.264 -0.264
38 Na 1 9.000 9.191 -0.191
39 Na 1 9.000 8.971 0.029
40 Na 1 9.000 9.041 -0.041
41 Na 1 9.000 9.534 -0.534
42 Na 1 9.000 9.211 -0.211
43 Na 1 9.000 8.888 0.112
44 Na 1 9.000 9.384 -0.384
45 Na 1 9.000 9.314 -0.314
46 Na 1 9.000 9.035 -0.035
47 Na 1 9.000 8.992 0.008
48 Na 1 9.000 9.267 -0.267
49 Na 1 9.000 9.845 -0.845
50 Na 1 9.000 9.138 -0.138
51 Na 1 9.000 9.354 -0.354
52 Na 1 9.000 9.332 -0.332
53 Na 1 9.000 10.352 -1.352
54 Na 1 9.000 9.239 -0.239
55 Na 1 9.000 8.908 0.092
56 Na 1 9.000 9.647 -0.647
57 Na 1 9.000 9.889 -0.889
58 Na 1 9.000 8.987 0.013
59 Na 1 9.000 9.493 -0.493
60 Na 1 9.000 8.973 0.027
61 Na 1 9.000 8.811 0.189
62 Na 1 9.000 9.536 -0.536
63 Na 1 9.000 9.194 -0.194
64 Na 1 9.000 9.191 -0.191
65 Na 1 9.000 9.642 -0.642
66 Na 1 9.000 9.208 -0.208
67 Na 1 9.000 9.188 -0.188
68 Na 1 9.000 9.951 -0.951
69 Na 1 9.000 9.330 -0.330
70 Na 1 9.000 9.329 -0.329
71 Na 1 9.000 8.758 0.242
72 Na 1 9.000 9.204 -0.204
73 Na 1 9.000 9.223 -0.223
74 Na 1 9.000 9.207 -0.207
75 Na 1 9.000 9.353 -0.353
76 Na 1 9.000 9.199 -0.199
77 Na 1 9.000 9.350 -0.350
78 Na 1 9.000 9.418 -0.418
79 Na 1 9.000 9.265 -0.265
80 Na 1 9.000 9.168 -0.168
81 Na 1 9.000 9.455 -0.455
82 Na 1 9.000 10.005 -1.005
83 Na 1 9.000 9.045 -0.045
84 Na 1 9.000 9.015 -0.015
85 Na 1 9.000 8.974 0.026
86 Na 1 9.000 9.139 -0.139
87 Na 1 9.000 9.132 -0.132
88 Na 1 9.000 9.304 -0.304
89 Na 1 9.000 9.610 -0.610
90 Na 1 9.000 9.463 -0.463
91 Na 1 9.000 9.202 -0.202
92 Na 1 9.000 9.452 -0.452
93 Na 1 9.000 9.541 -0.541
94 Na 1 9.000 9.224 -0.224
95 Na 1 9.000 9.267 -0.267
96 Na 1 9.000 9.108 -0.108
97 Na 1 9.000 9.384 -0.384
98 Na 1 9.000 9.023 -0.023
99 Na 1 9.000 9.409 -0.409
100 Na 1 9.000 8.986 0.014
101 Na 1 9.000 9.123 -0.123
102 Na 1 9.000 8.970 0.030
103 Na 1 9.000 9.857 -0.857
104 Na 1 9.000 8.957 0.043
105 Na 1 9.000 9.402 -0.402
106 Na 1 9.000 9.492 -0.492
107 Na 1 9.000 9.293 -0.293
108 Na 1 9.000 8.973 0.027
109 Na 1 9.000 9.210 -0.210
110 Na 1 9.000 9.502 -0.502
111 Na 1 9.000 9.530 -0.530
112 Na 1 9.000 9.099 -0.099
113 Na 1 9.000 8.960 0.040
114 Na 1 9.000 8.976 0.024
115 Na 1 9.000 9.233 -0.233
116 Na 1 9.000 9.439 -0.439
117 P 2 5.000 3.629 1.371
118 O 3 6.000 6.543 -0.543
119 O 3 6.000 6.533 -0.533
120 O 3 6.000 6.523 -0.523
121 O 3 6.000 6.426 -0.426
122 P 2 5.000 3.575 1.425
123 O 3 6.000 6.517 -0.517
124 O 3 6.000 6.475 -0.475
125 O 3 6.000 6.470 -0.470
126 P 2 5.000 3.554 1.446
127 O 3 6.000 6.535 -0.535
128 O 3 6.000 6.549 -0.549
129 O 3 6.000 6.529 -0.529
130 O 3 6.000 6.577 -0.577
131 P 2 5.000 3.592 1.408
132 O 3 6.000 6.581 -0.581
133 O 3 6.000 6.586 -0.586
134 O 3 6.000 6.592 -0.592
135 P 2 5.000 3.622 1.378
136 O 3 6.000 6.559 -0.559
137 O 3 6.000 6.590 -0.590
138 O 3 6.000 6.501 -0.501
139 O 3 6.000 6.363 -0.363
140 P 2 5.000 3.698 1.302
141 O 3 6.000 6.260 -0.260
142 O 3 6.000 6.386 -0.386
143 O 3 6.000 6.515 -0.515
144 P 2 5.000 3.594 1.406
145 O 3 6.000 6.471 -0.471
146 O 3 6.000 6.410 -0.410
147 O 3 6.000 6.513 -0.513
148 O 3 6.000 6.553 -0.553
149 P 2 5.000 3.620 1.380
150 O 3 6.000 6.602 -0.602
151 O 3 6.000 6.371 -0.371
152 O 3 6.000 6.522 -0.522
153 P 2 5.000 3.518 1.482
154 O 3 6.000 6.431 -0.431
155 O 3 6.000 6.568 -0.568
156 O 3 6.000 6.476 -0.476
157 O 3 6.000 6.437 -0.437
158 P 2 5.000 3.492 1.508
159 O 3 6.000 6.519 -0.519
160 O 3 6.000 6.485 -0.485
161 O 3 6.000 6.441 -0.441
162 P 2 5.000 3.587 1.413
163 O 3 6.000 6.465 -0.465
164 O 3 6.000 6.521 -0.521
165 O 3 6.000 6.534 -0.534
166 O 3 6.000 6.451 -0.451
167 P 2 5.000 3.598 1.402
168 O 3 6.000 6.536 -0.536
169 O 3 6.000 6.472 -0.472
170 O 3 6.000 6.481 -0.481
171 P 2 5.000 3.666 1.334
172 O 3 6.000 6.557 -0.557
173 O 3 6.000 6.391 -0.391
174 O 3 6.000 6.509 -0.509
175 O 3 6.000 6.529 -0.529
176 P 2 5.000 3.723 1.277
177 O 3 6.000 6.555 -0.555
178 O 3 6.000 6.458 -0.458
179 O 3 6.000 6.400 -0.400
180 P 2 5.000 3.632 1.368
181 O 3 6.000 6.616 -0.616
182 O 3 6.000 6.512 -0.512
183 O 3 6.000 6.552 -0.552
184 O 3 6.000 6.548 -0.548
185 P 2 5.000 3.583 1.417
186 O 3 6.000 6.537 -0.537
187 O 3 6.000 6.444 -0.444
188 O 3 6.000 6.400 -0.400
189 P 2 5.000 3.626 1.374
190 O 3 6.000 6.518 -0.518
191 O 3 6.000 6.582 -0.582
192 O 3 6.000 6.514 -0.514
193 O 3 6.000 6.490 -0.490
194 P 2 5.000 3.693 1.307
195 O 3 6.000 6.552 -0.552
196 O 3 6.000 6.455 -0.455
197 O 3 6.000 6.465 -0.465
198 P 2 5.000 3.663 1.337
199 O 3 6.000 6.550 -0.550
200 O 3 6.000 6.475 -0.475
201 O 3 6.000 6.548 -0.548
202 O 3 6.000 6.705 -0.705
203 P 2 5.000 3.587 1.413
204 O 3 6.000 6.748 -0.748
205 O 3 6.000 6.442 -0.442
206 O 3 6.000 6.515 -0.515
207 P 2 5.000 3.592 1.408
208 O 3 6.000 6.610 -0.610
209 O 3 6.000 6.496 -0.496
210 O 3 6.000 6.551 -0.551
211 O 3 6.000 6.527 -0.527
212 P 2 5.000 3.532 1.468
213 O 3 6.000 6.613 -0.613
214 O 3 6.000 6.478 -0.478
215 O 3 6.000 6.376 -0.376
216 P 2 5.000 3.670 1.330
217 O 3 6.000 6.542 -0.542
218 O 3 6.000 6.486 -0.486
219 O 3 6.000 6.499 -0.499
220 O 3 6.000 6.437 -0.437
221 P 2 5.000 3.509 1.491
222 O 3 6.000 6.521 -0.521
223 O 3 6.000 6.428 -0.428
224 O 3 6.000 6.482 -0.482
225 P 2 5.000 4.517 0.483
226 S 4 6.000 5.923 0.077
227 P 2 5.000 4.513 0.487
228 S 4 6.000 5.814 0.186
229 S 4 6.000 5.898 0.102
230 S 4 6.000 5.457 0.543
231 S 4 6.000 5.780 0.220
232 S 4 6.000 5.909 0.091
233 S 4 6.000 5.936 0.064
234 P 2 5.000 4.526 0.474
235 S 4 6.000 5.762 0.238
236 P 2 5.000 4.483 0.517
237 S 4 6.000 5.803 0.197
238 S 4 6.000 5.728 0.272
239 S 4 6.000 5.331 0.669
240 S 4 6.000 5.632 0.368
241 S 4 6.000 5.751 0.249
242 S 4 6.000 5.966 0.034
243 P 2 5.000 4.478 0.522
244 S 4 6.000 5.841 0.159
245 P 2 5.000 4.553 0.447
246 S 4 6.000 5.727 0.273
247 S 4 6.000 5.523 0.477
248 S 4 6.000 5.913 0.087
249 S 4 6.000 5.777 0.223
250 S 4 6.000 5.783 0.217
251 S 4 6.000 5.677 0.323
252 P 2 5.000 4.560 0.440
253 S 4 6.000 5.919 0.081
254 P 2 5.000 4.540 0.460
255 S 4 6.000 5.775 0.225
256 S 4 6.000 6.059 -0.059
257 S 4 6.000 5.630 0.370
258 S 4 6.000 5.792 0.208
259 S 4 6.000 5.958 0.042
260 S 4 6.000 5.858 0.142
261 P 2 5.000 4.524 0.476
262 S 4 6.000 5.625 0.375
263 P 2 5.000 4.486 0.514
264 S 4 6.000 5.596 0.404
265 S 4 6.000 5.803 0.197
266 S 4 6.000 5.928 0.072
267 S 4 6.000 6.016 -0.016
268 S 4 6.000 5.973 0.027
269 S 4 6.000 5.941 0.059
270 P 2 5.000 4.501 0.499
271 S 4 6.000 5.924 0.076
272 P 2 5.000 4.536 0.464
273 S 4 6.000 5.679 0.321
274 S 4 6.000 5.892 0.108
275 S 4 6.000 5.955 0.045
276 S 4 6.000 5.732 0.268
277 S 4 6.000 5.894 0.106
278 S 4 6.000 5.811 0.189
279 P 2 5.000 4.494 0.506
280 S 4 6.000 5.692 0.308
281 P 2 5.000 4.478 0.522
282 S 4 6.000 5.772 0.228
283 S 4 6.000 5.693 0.307
284 S 4 6.000 5.754 0.246
285 S 4 6.000 5.704 0.296
286 S 4 6.000 5.796 0.204
287 S 4 6.000 5.821 0.179
288 P 2 5.000 4.374 0.626
289 S 4 6.000 5.845 0.155
290 P 2 5.000 4.570 0.430
291 S 4 6.000 5.756 0.244
292 S 4 6.000 5.628 0.372
293 S 4 6.000 5.947 0.053
294 S 4 6.000 5.872 0.128
295 S 4 6.000 5.854 0.146
296 S 4 6.000 5.732 0.268
297 P 2 5.000 4.380 0.620
298 S 4 6.000 5.733 0.267
299 P 2 5.000 4.480 0.520
300 S 4 6.000 5.691 0.309
301 S 4 6.000 5.479 0.521
302 S 4 6.000 5.578 0.422
303 S 4 6.000 5.841 0.159
304 S 4 6.000 6.026 -0.026
305 S 4 6.000 5.789 0.211
306 P 2 5.000 4.550 0.450
307 S 4 6.000 5.882 0.118
308 P 2 5.000 4.525 0.475
309 S 4 6.000 5.864 0.136
310 S 4 6.000 5.580 0.420
311 S 4 6.000 5.920 0.080
312 S 4 6.000 5.707 0.293
313 S 4 6.000 5.977 0.023
314 S 4 6.000 5.821 0.179
315 P 2 5.000 4.513 0.487
316 S 4 6.000 5.555 0.445
317 P 2 5.000 4.493 0.507
318 S 4 6.000 5.738 0.262
319 S 4 6.000 5.821 0.179
320 S 4 6.000 5.774 0.226
321 S 4 6.000 5.707 0.293
322 S 4 6.000 5.712 0.288
323 S 4 6.000 5.861 0.139
324 P 2 5.000 4.423 0.577
325 S 4 6.000 5.701 0.299
326 P 2 5.000 4.524 0.476
327 S 4 6.000 5.663 0.337
328 S 4 6.000 5.627 0.373
329 S 4 6.000 5.810 0.190
330 S 4 6.000 5.703 0.297
331 S 4 6.000 5.952 0.048
332 S 4 6.000 5.306 0.694
333 P 2 5.000 4.514 0.486
334 S 4 6.000 5.808 0.192
335 P 2 5.000 4.515 0.485
336 S 4 6.000 5.857 0.143
337 S 4 6.000 5.936 0.064
338 S 4 6.000 5.733 0.267
339 S 4 6.000 5.884 0.116
340 S 4 6.000 5.696 0.304
341 S 4 6.000 5.802 0.198
342 P 2 5.000 4.420 0.580
343 S 4 6.000 5.817 0.183
344 P 2 5.000 4.523 0.477
345 S 4 6.000 5.740 0.260
346 S 4 6.000 5.899 0.101
347 S 4 6.000 5.976 0.024
348 S 4 6.000 5.914 0.086
349 S 4 6.000 6.063 -0.063
350 S 4 6.000 5.598 0.402
351 P 2 5.000 4.536 0.464
352 S 4 6.000 5.729 0.271
353 P 2 5.000 4.499 0.501
354 S 4 6.000 5.895 0.105
355 S 4 6.000 5.430 0.570
356 S 4 6.000 5.903 0.097
357 S 4 6.000 5.745 0.255
358 S 4 6.000 5.800 0.200
359 S 4 6.000 5.750 0.250
360 P 2 5.000 4.530 0.470
361 S 4 6.000 5.752 0.248
362 P 2 5.000 4.412 0.588
363 S 4 6.000 5.942 0.058
364 S 4 6.000 5.300 0.700
365 S 4 6.000 5.623 0.377
366 S 4 6.000 5.268 0.732
367 S 4 6.000 5.790 0.210
368 S 4 6.000 5.660 0.340
369 P 2 5.000 4.464 0.536
370 S 4 6.000 5.729 0.271
371 P 2 5.000 4.449 0.551
372 S 4 6.000 5.842 0.158
373 S 4 6.000 5.781 0.219
374 S 4 6.000 5.918 0.082
375 S 4 6.000 5.607 0.393
376 S 4 6.000 5.316 0.684
377 S 4 6.000 5.491 0.509
Total Charge -0.003
!-----------------------------------------------------------------------------!
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.2725389914 311.7274610086
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5369.8596402363 -5058.1321937293
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999854983
Total charge density (r-space): 0.0000145017
Total Rho_soft + Rho0_soft (g-space): -0.0000079049
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -8416.227975673145920
STRESS TENSOR [GPa]
X Y Z
X 6.68469094 -0.79157642 -0.68092668
Y -0.79157642 3.76092975 0.37638190
Z -0.68092668 0.37638190 3.47938220
1/3 Trace(stress tensor): 4.64166763E+00
Det(stress tensor) : 8.30087546E+01
EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
3.21282151 3.66760254 7.04457884
0.05048113 0.32199303 0.94539523
-0.51478762 0.81955396 -0.25164460
0.85583022 0.47397446 -0.20713004
-------- Informations at step = 1 ------------
Optimization Method = BFGS
Total Energy = -8416.2279756731
Internal Pressure [bar] = 46416.6763184940
Real energy change = -1.3026162917
Predicted change in energy = -1.4006519797
Scaling factor = 0.1226693145
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 130.649
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0323420405
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 1.0883123767
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0633844376
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = 46316.6763184940
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 2
--------------------------
Step is scaled; Scaling factor = 0.45682
CELL| Volume [angstrom^3]: 8402.162
CELL| Vector a [angstrom]: 20.330 0.000 0.000 |a| = 20.330
CELL| Vector b [angstrom]: 0.000 20.330 0.000 |b| = 20.330
CELL| Vector c [angstrom]: 0.000 0.000 20.330 |c| = 20.330
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
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 11856903 cutoff [a.u.] 250.00
count for grid 2: 6126597 cutoff [a.u.] 83.33
count for grid 3: 5796243 cutoff [a.u.] 27.78
count for grid 4: 2239249 cutoff [a.u.] 9.26
count for grid 5: 599488 cutoff [a.u.] 3.09
total gridlevel count : 26618480
PW_GRID| Information for grid number 627
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 144 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 250.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -137 137 Points: 275
PW_GRID| Bounds 2 -137 137 Points: 275
PW_GRID| Bounds 3 -137 137 Points: 275
PW_GRID| Volume element (a.u.^3) 0.2726E-02 Volume (a.u.^3) 56700.6003
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 144422.7 144650 144375
PW_GRID| G-Rays 525.2 526 525
PW_GRID| Real Space Points 144422.7 151250 75625
PW_GRID| Information for grid number 628
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 144 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 83.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -80 79 Points: 160
PW_GRID| Bounds 2 -80 79 Points: 160
PW_GRID| Bounds 3 -80 79 Points: 160
PW_GRID| Volume element (a.u.^3) 0.1384E-01 Volume (a.u.^3) 56700.6003
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 28444.4 28800 28160
PW_GRID| G-Rays 177.8 180 176
PW_GRID| Real Space Points 28444.4 51200 25600
PW_GRID| Information for grid number 629
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 27.8
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -48 47 Points: 96
PW_GRID| Bounds 2 -48 47 Points: 96
PW_GRID| Bounds 3 -48 47 Points: 96
PW_GRID| Volume element (a.u.^3) 0.6409E-01 Volume (a.u.^3) 56700.6003
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 6144.0 6240 6048
PW_GRID| G-Rays 64.0 65 63
PW_GRID| Real Space Points 6144.0 6144 6144
PW_GRID| Information for grid number 630
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 9.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -27 26 Points: 54
PW_GRID| Bounds 2 -27 26 Points: 54
PW_GRID| Bounds 3 -27 26 Points: 54
PW_GRID| Volume element (a.u.^3) 0.3601 Volume (a.u.^3) 56700.6003
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 1093.5 1188 1026
PW_GRID| G-Rays 20.2 22 19
PW_GRID| Real Space Points 1093.5 1350 864
PW_GRID| Information for grid number 631
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 3.1
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -16 15 Points: 32
PW_GRID| Bounds 2 -16 15 Points: 32
PW_GRID| Bounds 3 -16 15 Points: 32
PW_GRID| Volume element (a.u.^3) 1.730 Volume (a.u.^3) 56700.6003
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 227.6 256 192
PW_GRID| G-Rays 7.1 8 6
PW_GRID| Real Space Points 227.6 288 128
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 627
RS_GRID| Bounds 1 -137 137 Points: 275
RS_GRID| Bounds 2 -137 137 Points: 275
RS_GRID| Bounds 3 -137 137 Points: 275
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 28
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 28
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 28
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 124.8 125 124
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 101.8 102 101
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 101.8 102 101
RS_GRID| Information for grid number 628
RS_GRID| Bounds 1 -80 79 Points: 160
RS_GRID| Bounds 2 -80 79 Points: 160
RS_GRID| Bounds 3 -80 79 Points: 160
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 26
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 26
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 26
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 92.0 92 92
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 78.7 79 78
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 78.7 79 78
RS_GRID| Information for grid number 629
RS_GRID| Bounds 1 -48 47 Points: 96
RS_GRID| Bounds 2 -48 47 Points: 96
RS_GRID| Bounds 3 -48 47 Points: 96
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 630
RS_GRID| Bounds 1 -27 26 Points: 54
RS_GRID| Bounds 2 -27 26 Points: 54
RS_GRID| Bounds 3 -27 26 Points: 54
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 631
RS_GRID| Bounds 1 -16 15 Points: 32
RS_GRID| Bounds 2 -16 15 Points: 32
RS_GRID| Bounds 3 -16 15 Points: 32
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 199029
Total number of matrix elements: 62235716
Average number of particle pairs: 1383
Maximum number of particle pairs: 1719
Average number of matrix element: 432193
Maximum number of matrix elements: 479383
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 71175
Percentage non-zero blocks: 99.89
Average number of blocks per CPU: 495
Maximum number of blocks per CPU: 616
Average number of matrix elements per CPU: 160115
Maximum number of matrix elements per CPU: 180582
Number of electrons: 2552
Number of occupied orbitals: 1276
Number of molecular orbitals: 1276
Number of orbital functions: 6786
Number of independent orbital functions: 6786
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
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.3986888885 311.6013111115
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5151.3227861967 -4839.7214873402
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999877450
Total charge density (r-space): 0.0000122550
Total Rho_soft + Rho0_soft (g-space): -0.0000101238
1 OT CG 0.80E-01 4.4 0.00080823 -8418.3444542997 -8.42E+03
Trace(PS): 2551.9999999999
Electronic density on regular grids: -2239.9783502919 312.0216497081
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5139.5217351381 -4827.5000977525
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999876775
Total charge density (r-space): 0.0000123225
Total Rho_soft + Rho0_soft (g-space): -0.0000100520
2 OT LS 0.50E-01 3.3 -8418.4350849268
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.1381876573 311.8618123427
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5143.8336778221 -4831.9718777755
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999877038
Total charge density (r-space): 0.0000122962
Total Rho_soft + Rho0_soft (g-space): -0.0000100799
3 OT CG 0.50E-01 4.8 0.00104066 -8418.4859888704 -1.42E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6796230361 312.3203769639
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5131.2617105465 -4818.9413458796
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999877031
Total charge density (r-space): 0.0000122969
Total Rho_soft + Rho0_soft (g-space): -0.0000100745
4 OT LS 0.27E-01 3.4 -8418.5171072207
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8952430705 312.1047569295
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5136.8149830624 -4824.7102384302
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999877027
Total charge density (r-space): 0.0000122973
Total Rho_soft + Rho0_soft (g-space): -0.0000100764
5 OT CG 0.27E-01 4.8 0.00074146 -8418.6117374979 -1.26E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8469971018 312.1530028982
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5135.8585946304 -4823.7056039798
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999877525
Total charge density (r-space): 0.0000122475
Total Rho_soft + Rho0_soft (g-space): -0.0000101256
6 OT LS 0.32E-01 3.6 -8418.6855433911
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8377141431 312.1622858569
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5135.7247524065 -4823.5624787881
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999877615
Total charge density (r-space): 0.0000122385
Total Rho_soft + Rho0_soft (g-space): -0.0000101346
7 OT CG 0.32E-01 4.8 0.00057238 -8418.6874169491 -7.57E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8837008028 312.1162991972
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5138.3342229581 -4826.2179359363
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999878245
Total charge density (r-space): 0.0000121755
Total Rho_soft + Rho0_soft (g-space): -0.0000101981
8 OT LS 0.25E-01 3.7 -8418.7209053721
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8746973252 312.1253026748
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5137.7716269265 -4825.6463364399
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999878119
Total charge density (r-space): 0.0000121881
Total Rho_soft + Rho0_soft (g-space): -0.0000101853
9 OT CG 0.25E-01 4.8 0.00041368 -8418.7232650861 -3.58E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9269789368 312.0730210632
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5140.0661724050 -4827.9931635036
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999878382
Total charge density (r-space): 0.0000121618
Total Rho_soft + Rho0_soft (g-space): -0.0000102122
10 OT LS 0.29E-01 3.7 -8418.7445425326
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9351817082 312.0648182918
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5140.4369352730 -4828.3721291388
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999878423
Total charge density (r-space): 0.0000121577
Total Rho_soft + Rho0_soft (g-space): -0.0000102163
11 OT CG 0.29E-01 4.8 0.00028244 -8418.7449488018 -2.17E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9691794684 312.0308205316
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5141.3632485812 -4829.3324402051
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999878445
Total charge density (r-space): 0.0000121555
Total Rho_soft + Rho0_soft (g-space): -0.0000102189
12 OT LS 0.29E-01 3.7 -8418.7548391826
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9684763551 312.0315236449
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5141.3435124113 -4829.3120009219
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999878445
Total charge density (r-space): 0.0000121555
Total Rho_soft + Rho0_soft (g-space): -0.0000102188
13 OT CG 0.29E-01 4.9 0.00022884 -8418.7548436071 -9.89E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9845481619 312.0154518381
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5141.0097863410 -4828.9943466642
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999878387
Total charge density (r-space): 0.0000121613
Total Rho_soft + Rho0_soft (g-space): -0.0000102132
14 OT LS 0.34E-01 3.7 -8418.7624144812
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9876783435 312.0123216565
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5140.9453275481 -4828.9330180541
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999878375
Total charge density (r-space): 0.0000121625
Total Rho_soft + Rho0_soft (g-space): -0.0000102120
15 OT CG 0.34E-01 4.9 0.00020467 -8418.7626285873 -7.78E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9915010864 312.0084989136
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5139.6598161474 -4827.6513294011
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999878327
Total charge density (r-space): 0.0000121673
Total Rho_soft + Rho0_soft (g-space): -0.0000102073
16 OT LS 0.35E-01 3.8 -8418.7689184082
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9915382019 312.0084617981
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5139.6466569104 -4827.6382072796
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999878327
Total charge density (r-space): 0.0000121673
Total Rho_soft + Rho0_soft (g-space): -0.0000102072
17 OT CG 0.35E-01 4.9 0.00018371 -8418.7689190868 -6.29E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9850494292 312.0149505708
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5138.4630318407 -4826.4480934407
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999878293
Total charge density (r-space): 0.0000121707
Total Rho_soft + Rho0_soft (g-space): -0.0000102037
18 OT LS 0.31E-01 3.8 -8418.7733336733
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9858133295 312.0141866705
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5138.5973117120 -4826.5831372118
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999878297
Total charge density (r-space): 0.0000121703
Total Rho_soft + Rho0_soft (g-space): -0.0000102042
19 OT CG 0.31E-01 5.0 0.00015862 -8418.7734079818 -4.49E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9778813543 312.0221186457
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5138.3668264119 -4826.3447199434
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999878228
Total charge density (r-space): 0.0000121772
Total Rho_soft + Rho0_soft (g-space): -0.0000101972
20 OT LS 0.40E-01 3.9 -8418.7775356735
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9754469099 312.0245530901
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5138.2989620363 -4826.2744211256
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999878206
Total charge density (r-space): 0.0000121794
Total Rho_soft + Rho0_soft (g-space): -0.0000101950
21 OT CG 0.40E-01 4.9 0.00016301 -8418.7777726970 -4.36E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9670530955 312.0329469045
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5139.0795464883 -4827.0466117856
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999877982
Total charge density (r-space): 0.0000122018
Total Rho_soft + Rho0_soft (g-space): -0.0000101725
22 OT LS 0.35E-01 3.8 -8418.7817418846
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9680735334 312.0319264666
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5138.9832473785 -4826.9513331109
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999878010
Total charge density (r-space): 0.0000121990
Total Rho_soft + Rho0_soft (g-space): -0.0000101752
23 OT CG 0.35E-01 5.0 0.00015212 -8418.7818200980 -4.05E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9652737274 312.0347262726
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5140.2004253629 -4828.1657113163
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999877740
Total charge density (r-space): 0.0000122260
Total Rho_soft + Rho0_soft (g-space): -0.0000101482
24 OT LS 0.34E-01 3.8 -8418.7852007256
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9653834954 312.0346165046
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5140.1526564016 -4828.1180521220
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999877751
Total charge density (r-space): 0.0000122249
Total Rho_soft + Rho0_soft (g-space): -0.0000101493
25 OT CG 0.34E-01 5.0 0.00013874 -8418.7852063090 -3.39E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9632826833 312.0367173167
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5141.1021879162 -4829.0654828491
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999877504
Total charge density (r-space): 0.0000122496
Total Rho_soft + Rho0_soft (g-space): -0.0000101246
26 OT LS 0.33E-01 3.8 -8418.7879884677
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9633092610 312.0366907390
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5141.0902269421 -4829.0535484524
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999877507
Total charge density (r-space): 0.0000122493
Total Rho_soft + Rho0_soft (g-space): -0.0000101249
27 OT CG 0.33E-01 5.1 0.00012273 -8418.7879888690 -2.78E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9591262472 312.0408737528
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5141.4038830717 -4829.3630215871
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999877318
Total charge density (r-space): 0.0000122682
Total Rho_soft + Rho0_soft (g-space): -0.0000101060
28 OT LS 0.34E-01 3.8 -8418.7901984441
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9590663245 312.0409336755
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5141.4084147733 -4829.3674933663
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999877315
Total charge density (r-space): 0.0000122685
Total Rho_soft + Rho0_soft (g-space): -0.0000101057
29 OT CG 0.34E-01 5.1 0.00011340 -8418.7901989287 -2.21E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9537921408 312.0462078592
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5141.2820182057 -4829.2358226314
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999877152
Total charge density (r-space): 0.0000122848
Total Rho_soft + Rho0_soft (g-space): -0.0000100893
30 OT LS 0.34E-01 3.8 -8418.7921139667
Leaving inner SCF loop after reaching 30 steps.
Electronic density on regular grids: -2239.9537921408 312.0462078592
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5141.2820182057 -4829.2358226314
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999877152
Total charge density (r-space): 0.0000122848
Total Rho_soft + Rho0_soft (g-space): -0.0000100893
Overlap energy of the core charge distribution: 0.00000185207504
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5304.53707517572002
Hartree energy: 6238.71971417914483
Exchange-correlation energy: -1087.82080387891074
GAPW| Exc from hard and soft atomic rho1: -399.69022645070010
GAPW| local Eh = 1 center integrals: 48.63313767636558
Total energy: -8418.79211396671235
outer SCF iter = 1 RMS gradient = 0.11E-03 energy = -8418.7921139667
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9537120573 312.0462879427
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5141.2801718992 -4829.2338962416
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999877149
Total charge density (r-space): 0.0000122851
Total Rho_soft + Rho0_soft (g-space): -0.0000100890
1 OT CG 0.80E-01 10.5 0.00009514 -8418.7921144075 -1.92E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9561006039 312.0438993961
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5140.9656373788 -4828.9217502710
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999877117
Total charge density (r-space): 0.0000122883
Total Rho_soft + Rho0_soft (g-space): -0.0000100859
2 OT LS 0.24E-01 3.5 -8418.7878476715
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9545558648 312.0454441352
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5141.1852451427 -4829.1398132935
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999877141
Total charge density (r-space): 0.0000122859
Total Rho_soft + Rho0_soft (g-space): -0.0000100882
3 OT CG 0.24E-01 4.7 0.00006737 -8418.7930473252 -9.33E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9556575825 312.0443424175
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5141.0532998631 -4829.0089697321
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999877135
Total charge density (r-space): 0.0000122865
Total Rho_soft + Rho0_soft (g-space): -0.0000100877
4 OT LS 0.52E-01 3.5 -8418.7937695709
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9569582422 312.0430417578
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5140.8964851844 -4828.8534557136
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999877129
Total charge density (r-space): 0.0000122871
Total Rho_soft + Rho0_soft (g-space): -0.0000100870
5 OT CG 0.52E-01 4.7 0.00006478 -8418.7940729805 -1.03E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9598917688 312.0401082312
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5140.5574305554 -4828.5173346091
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999877151
Total charge density (r-space): 0.0000122849
Total Rho_soft + Rho0_soft (g-space): -0.0000100893
6 OT LS 0.51E-01 3.5 -8418.7950048083
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9598427498 312.0401572502
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5140.5630706660 -4828.5229257007
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999877151
Total charge density (r-space): 0.0000122849
Total Rho_soft + Rho0_soft (g-space): -0.0000100893
7 OT CG 0.51E-01 4.7 0.00007134 -8418.7950050787 -9.32E-04
Trace(PS): 2552.0000000002
Electronic density on regular grids: -2239.9636004936 312.0363995064
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5140.2880163744 -4828.2516291459
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999877221
Total charge density (r-space): 0.0000122779
Total Rho_soft + Rho0_soft (g-space): -0.0000100963
8 OT LS 0.48E-01 3.5 -8418.7960481258
Trace(PS): 2552.0000000001
Electronic density on regular grids: -2239.9633295032 312.0366704968
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5140.3076296730 -4828.2709714546
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999877216
Total charge density (r-space): 0.0000122784
Total Rho_soft + Rho0_soft (g-space): -0.0000100958
9 OT CG 0.48E-01 4.7 0.00006796 -8418.7960544240 -1.05E-03
Trace(PS): 2552.0000000017
Electronic density on regular grids: -2239.9657215067 312.0342784933
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5140.3621836949 -4828.3279174707
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999877309
Total charge density (r-space): 0.0000122691
Total Rho_soft + Rho0_soft (g-space): -0.0000101052
10 OT LS 0.46E-01 3.5 -8418.7969685919
Trace(PS): 2552.0000000015
Electronic density on regular grids: -2239.9656290831 312.0343709169
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5140.3599971891 -4828.3256385417
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999877305
Total charge density (r-space): 0.0000122695
Total Rho_soft + Rho0_soft (g-space): -0.0000101048
11 OT CG 0.46E-01 4.7 0.00006768 -8418.7969700707 -9.16E-04
Trace(PS): 2552.0000000109
Electronic density on regular grids: -2239.9654911608 312.0345088392
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5140.6424527774 -4828.6079561906
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999877477
Total charge density (r-space): 0.0000122523
Total Rho_soft + Rho0_soft (g-space): -0.0000101219
12 OT LS 0.46E-01 3.5 -8418.7978896059
Trace(PS): 2552.0000000111
Electronic density on regular grids: -2239.9654894468 312.0345105532
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5140.6460890740 -4828.6115907728
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999877480
Total charge density (r-space): 0.0000122520
Total Rho_soft + Rho0_soft (g-space): -0.0000101223
13 OT CG 0.46E-01 4.7 0.00006444 -8418.7978897375 -9.20E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9616838573 312.0383161427
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5140.9265696620 -4828.8882657767
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999877426
Total charge density (r-space): 0.0000122574
Total Rho_soft + Rho0_soft (g-space): -0.0000101168
14 OT LS 0.53E-01 3.5 -8418.7988283431
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9611301384 312.0388698616
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5140.9674746745 -4828.9286170695
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999877434
Total charge density (r-space): 0.0000122566
Total Rho_soft + Rho0_soft (g-space): -0.0000101176
15 OT CG 0.53E-01 5.1 0.00006802 -8418.7988434780 -9.54E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9537100050 312.0462899950
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5141.1223411554 -4829.0760634134
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999877470
Total charge density (r-space): 0.0000122530
Total Rho_soft + Rho0_soft (g-space): -0.0000101211
16 OT LS 0.43E-01 3.8 -8418.7996679334
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9550741097 312.0449258903
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5141.0936195674 -4829.0487059307
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999877463
Total charge density (r-space): 0.0000122537
Total Rho_soft + Rho0_soft (g-space): -0.0000101205
17 OT CG 0.43E-01 5.1 0.00006258 -8418.7997116052 -8.68E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9505955113 312.0494044887
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5141.0367475084 -4828.9873552756
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999877440
Total charge density (r-space): 0.0000122560
Total Rho_soft + Rho0_soft (g-space): -0.0000101182
18 OT LS 0.55E-01 4.2 -8418.8006067756
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9493445918 312.0506554082
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5141.0214831047 -4828.9708399531
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999877434
Total charge density (r-space): 0.0000122566
Total Rho_soft + Rho0_soft (g-space): -0.0000101175
19 OT CG 0.55E-01 5.2 0.00006812 -8418.8006512942 -9.40E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9473705379 312.0526294621
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5140.9955979063 -4828.9429807116
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999877327
Total charge density (r-space): 0.0000122673
Total Rho_soft + Rho0_soft (g-space): -0.0000101068
20 OT LS 0.47E-01 3.9 -8418.8015732518
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9476673620 312.0523326380
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5140.9988383215 -4828.9465179492
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999877343
Total charge density (r-space): 0.0000122657
Total Rho_soft + Rho0_soft (g-space): -0.0000101084
21 OT CG 0.47E-01 5.1 0.00006942 -8418.8016016787 -9.50E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9520962044 312.0479037956
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5141.2172742371 -4829.1693827212
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999877203
Total charge density (r-space): 0.0000122797
Total Rho_soft + Rho0_soft (g-space): -0.0000100945
22 OT LS 0.52E-01 3.9 -8418.8026766318
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9525333100 312.0474666900
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5141.2394096749 -4829.1919552660
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999877189
Total charge density (r-space): 0.0000122811
Total Rho_soft + Rho0_soft (g-space): -0.0000100931
23 OT CG 0.52E-01 5.2 0.00006782 -8418.8026849956 -1.08E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9624781022 312.0375218978
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5141.6676176674 -4829.6301080653
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999877043
Total charge density (r-space): 0.0000122957
Total Rho_soft + Rho0_soft (g-space): -0.0000100786
24 OT LS 0.44E-01 3.9 -8418.8035354284
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9609950859 312.0390049141
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5141.6029831703 -4829.5639905496
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999877065
Total charge density (r-space): 0.0000122935
Total Rho_soft + Rho0_soft (g-space): -0.0000100808
25 OT CG 0.44E-01 5.2 0.00006166 -8418.8035629622 -8.78E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9672440713 312.0327559287
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5141.8186482473 -4829.7859046203
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999876983
Total charge density (r-space): 0.0000123017
Total Rho_soft + Rho0_soft (g-space): -0.0000100726
26 OT LS 0.44E-01 3.9 -8418.8042840655
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9671955619 312.0328044381
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5141.8169479179 -4829.7841557815
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999876983
Total charge density (r-space): 0.0000123017
Total Rho_soft + Rho0_soft (g-space): -0.0000100726
27 OT CG 0.44E-01 5.2 0.00005613 -8418.8042841085 -7.21E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9660554524 312.0339445476
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5141.7414818167 -4829.7075495767
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999876923
Total charge density (r-space): 0.0000123077
Total Rho_soft + Rho0_soft (g-space): -0.0000100666
28 OT LS 0.53E-01 3.9 -8418.8049846965
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9658178071 312.0341821929
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5141.7264627167 -4829.6922928328
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999876911
Total charge density (r-space): 0.0000123089
Total Rho_soft + Rho0_soft (g-space): -0.0000100654
29 OT CG 0.53E-01 5.3 0.00005843 -8418.8050059269 -7.22E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9553642282 312.0446357718
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5141.4202969246 -4829.3756734704
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999876824
Total charge density (r-space): 0.0000123176
Total Rho_soft + Rho0_soft (g-space): -0.0000100566
30 OT LS 0.49E-01 4.0 -8418.8057265621
Leaving inner SCF loop after reaching 30 steps.
Electronic density on regular grids: -2239.9553642282 312.0446357718
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5141.4202969246 -4829.3756734704
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999876824
Total charge density (r-space): 0.0000123176
Total Rho_soft + Rho0_soft (g-space): -0.0000100566
Overlap energy of the core charge distribution: 0.00000185207504
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5304.48650869900302
Hartree energy: 6238.75878167979681
Exchange-correlation energy: -1087.82532673258720
GAPW| Exc from hard and soft atomic rho1: -399.68535762821938
GAPW| local Eh = 1 center integrals: 48.63067808820313
Total energy: -8418.80572656213553
outer SCF iter = 2 RMS gradient = 0.58E-04 energy = -8418.8057265621
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9561310536 312.0438689464
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5141.4424598706 -4829.3986032411
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999876830
Total charge density (r-space): 0.0000123170
Total Rho_soft + Rho0_soft (g-space): -0.0000100572
1 OT CG 0.80E-01 11.3 0.00005158 -8418.8057310916 -7.25E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9524973829 312.0475026171
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5141.5773782806 -4829.5298879794
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999876841
Total charge density (r-space): 0.0000123159
Total Rho_soft + Rho0_soft (g-space): -0.0000100583
2 OT LS 0.23E-01 3.6 -8418.8043774354
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9551201778 312.0448798222
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5141.4810260864 -4829.4361585809
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999876834
Total charge density (r-space): 0.0000123166
Total Rho_soft + Rho0_soft (g-space): -0.0000100576
3 OT CG 0.23E-01 4.9 0.00003369 -8418.8059968549 -2.66E-04
*** SCF run converged in 3 steps ***
Electronic density on regular grids: -2239.9551201778 312.0448798222
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5141.4810260864 -4829.4361585809
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999876834
Total charge density (r-space): 0.0000123166
Total Rho_soft + Rho0_soft (g-space): -0.0000100576
Overlap energy of the core charge distribution: 0.00000185207504
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5304.50271527786936
Hartree energy: 6238.74489907882889
Exchange-correlation energy: -1087.82748092808629
GAPW| Exc from hard and soft atomic rho1: -399.68577819480493
GAPW| local Eh = 1 center integrals: 48.63065857963478
Total energy: -8418.80599685488960
outer SCF iter = 3 RMS gradient = 0.34E-04 energy = -8418.8059968549
outer SCF loop converged in 3 iterations or 63 steps
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.394387 0.605613
2 Na 1 8.850557 0.149443
3 Na 1 8.349419 0.650581
4 Na 1 8.707643 0.292357
5 Na 1 8.489624 0.510376
6 Na 1 8.579707 0.420293
7 Na 1 8.637752 0.362248
8 Na 1 8.631302 0.368698
9 Na 1 8.719714 0.280286
10 Na 1 8.654050 0.345950
11 Na 1 8.262408 0.737592
12 Na 1 8.291870 0.708130
13 Na 1 8.719415 0.280585
14 Na 1 8.273559 0.726441
15 Na 1 8.268639 0.731361
16 Na 1 9.089536 -0.089536
17 Na 1 8.562787 0.437213
18 Na 1 8.591867 0.408133
19 Na 1 8.586296 0.413704
20 Na 1 8.364752 0.635248
21 Na 1 8.510854 0.489146
22 Na 1 8.413320 0.586680
23 Na 1 8.660603 0.339397
24 Na 1 8.560633 0.439367
25 Na 1 8.582529 0.417471
26 Na 1 8.519383 0.480617
27 Na 1 8.285107 0.714893
28 Na 1 8.772789 0.227211
29 Na 1 8.516161 0.483839
30 Na 1 8.426530 0.573470
31 Na 1 8.492623 0.507377
32 Na 1 8.519305 0.480695
33 Na 1 8.358880 0.641120
34 Na 1 8.886982 0.113018
35 Na 1 8.425582 0.574418
36 Na 1 8.545723 0.454277
37 Na 1 8.636246 0.363754
38 Na 1 8.669499 0.330501
39 Na 1 8.760146 0.239854
40 Na 1 8.815747 0.184253
41 Na 1 8.243445 0.756555
42 Na 1 8.714238 0.285762
43 Na 1 8.647973 0.352027
44 Na 1 8.668414 0.331586
45 Na 1 8.434428 0.565572
46 Na 1 8.589097 0.410903
47 Na 1 8.987429 0.012571
48 Na 1 8.559294 0.440706
49 Na 1 8.528168 0.471832
50 Na 1 8.639185 0.360815
51 Na 1 8.361426 0.638574
52 Na 1 8.441864 0.558136
53 Na 1 8.644741 0.355259
54 Na 1 8.601795 0.398205
55 Na 1 8.883150 0.116850
56 Na 1 8.532398 0.467602
57 Na 1 8.609070 0.390930
58 Na 1 9.171438 -0.171438
59 Na 1 8.731289 0.268711
60 Na 1 8.470609 0.529391
61 Na 1 8.438432 0.561568
62 Na 1 8.315534 0.684466
63 Na 1 8.455951 0.544049
64 Na 1 8.603765 0.396235
65 Na 1 8.444189 0.555811
66 Na 1 8.477073 0.522927
67 Na 1 8.876492 0.123508
68 Na 1 8.689867 0.310133
69 Na 1 8.565298 0.434702
70 Na 1 8.736917 0.263083
71 Na 1 8.614149 0.385851
72 Na 1 8.545835 0.454165
73 Na 1 8.369113 0.630887
74 Na 1 8.494287 0.505713
75 Na 1 8.511261 0.488739
76 Na 1 8.360564 0.639436
77 Na 1 8.439781 0.560219
78 Na 1 8.309116 0.690884
79 Na 1 8.408301 0.591699
80 Na 1 8.734281 0.265719
81 Na 1 8.568539 0.431461
82 Na 1 8.541216 0.458784
83 Na 1 8.658939 0.341061
84 Na 1 8.525950 0.474050
85 Na 1 9.038020 -0.038020
86 Na 1 8.637412 0.362588
87 Na 1 8.559888 0.440112
88 Na 1 8.475017 0.524983
89 Na 1 8.356832 0.643168
90 Na 1 8.372701 0.627299
91 Na 1 8.689659 0.310341
92 Na 1 8.343783 0.656217
93 Na 1 8.406088 0.593912
94 Na 1 8.569964 0.430036
95 Na 1 8.724160 0.275840
96 Na 1 8.187140 0.812860
97 Na 1 8.801659 0.198341
98 Na 1 8.700722 0.299278
99 Na 1 8.497551 0.502449
100 Na 1 8.933786 0.066214
101 Na 1 8.589582 0.410418
102 Na 1 8.442230 0.557770
103 Na 1 8.347538 0.652462
104 Na 1 9.111029 -0.111029
105 Na 1 8.534319 0.465681
106 Na 1 8.288934 0.711066
107 Na 1 8.731662 0.268338
108 Na 1 8.418678 0.581322
109 Na 1 8.361120 0.638880
110 Na 1 8.332235 0.667765
111 Na 1 8.447726 0.552274
112 Na 1 8.776096 0.223904
113 Na 1 8.591319 0.408681
114 Na 1 8.633614 0.366386
115 Na 1 8.702965 0.297035
116 Na 1 8.434841 0.565159
117 P 2 4.269148 0.730852
118 O 3 6.426312 -0.426312
119 O 3 6.408447 -0.408447
120 O 3 6.261471 -0.261471
121 O 3 6.726252 -0.726252
122 P 2 4.260602 0.739398
123 O 3 6.695085 -0.695085
124 O 3 6.401295 -0.401295
125 O 3 6.633929 -0.633929
126 P 2 4.388471 0.611529
127 O 3 6.393475 -0.393475
128 O 3 6.508985 -0.508985
129 O 3 6.293101 -0.293101
130 O 3 6.345487 -0.345487
131 P 2 4.310970 0.689030
132 O 3 6.457953 -0.457953
133 O 3 6.313094 -0.313094
134 O 3 6.273283 -0.273283
135 P 2 4.325776 0.674224
136 O 3 6.468744 -0.468744
137 O 3 6.479729 -0.479729
138 O 3 6.361073 -0.361073
139 O 3 6.492519 -0.492519
140 P 2 4.165306 0.834694
141 O 3 6.587518 -0.587518
142 O 3 6.255157 -0.255157
143 O 3 6.258081 -0.258081
144 P 2 4.333527 0.666473
145 O 3 6.631176 -0.631176
146 O 3 6.485264 -0.485264
147 O 3 6.307005 -0.307005
148 O 3 6.512742 -0.512742
149 P 2 4.328490 0.671510
150 O 3 6.669252 -0.669252
151 O 3 6.472782 -0.472782
152 O 3 6.392658 -0.392658
153 P 2 4.361123 0.638877
154 O 3 6.585935 -0.585935
155 O 3 6.463388 -0.463388
156 O 3 6.200794 -0.200794
157 O 3 6.445931 -0.445931
158 P 2 4.397030 0.602970
159 O 3 6.563705 -0.563705
160 O 3 6.304130 -0.304130
161 O 3 6.531748 -0.531748
162 P 2 4.261132 0.738868
163 O 3 6.546199 -0.546199
164 O 3 6.581937 -0.581937
165 O 3 6.300246 -0.300246
166 O 3 6.473534 -0.473534
167 P 2 4.054749 0.945251
168 O 3 6.465308 -0.465308
169 O 3 6.372481 -0.372481
170 O 3 6.328237 -0.328237
171 P 2 4.225257 0.774743
172 O 3 6.554548 -0.554548
173 O 3 6.676759 -0.676759
174 O 3 6.391208 -0.391208
175 O 3 6.621765 -0.621765
176 P 2 4.205410 0.794590
177 O 3 6.676021 -0.676021
178 O 3 6.503112 -0.503112
179 O 3 6.440198 -0.440198
180 P 2 4.191765 0.808235
181 O 3 6.325362 -0.325362
182 O 3 6.582289 -0.582289
183 O 3 6.268517 -0.268517
184 O 3 6.538363 -0.538363
185 P 2 4.276321 0.723679
186 O 3 6.579299 -0.579299
187 O 3 6.284921 -0.284921
188 O 3 6.313128 -0.313128
189 P 2 4.329376 0.670624
190 O 3 6.428344 -0.428344
191 O 3 6.459059 -0.459059
192 O 3 6.274925 -0.274925
193 O 3 6.519244 -0.519244
194 P 2 4.187980 0.812020
195 O 3 6.457560 -0.457560
196 O 3 6.511971 -0.511971
197 O 3 6.556321 -0.556321
198 P 2 4.335548 0.664452
199 O 3 6.329800 -0.329800
200 O 3 6.531456 -0.531456
201 O 3 6.284915 -0.284915
202 O 3 6.385027 -0.385027
203 P 2 4.361467 0.638533
204 O 3 6.246090 -0.246090
205 O 3 6.490771 -0.490771
206 O 3 6.469906 -0.469906
207 P 2 4.316753 0.683247
208 O 3 6.371563 -0.371563
209 O 3 6.587653 -0.587653
210 O 3 6.232353 -0.232353
211 O 3 6.427058 -0.427058
212 P 2 4.362457 0.637543
213 O 3 6.528813 -0.528813
214 O 3 6.393723 -0.393723
215 O 3 6.522185 -0.522185
216 P 2 4.312185 0.687815
217 O 3 6.478011 -0.478011
218 O 3 6.465626 -0.465626
219 O 3 6.273194 -0.273194
220 O 3 6.252180 -0.252180
221 P 2 4.377653 0.622347
222 O 3 6.564096 -0.564096
223 O 3 6.326765 -0.326765
224 O 3 6.506320 -0.506320
225 P 2 4.736892 0.263108
226 S 4 6.113402 -0.113402
227 P 2 4.626757 0.373243
228 S 4 6.436167 -0.436167
229 S 4 6.322883 -0.322883
230 S 4 6.630461 -0.630461
231 S 4 6.573958 -0.573958
232 S 4 6.224882 -0.224882
233 S 4 6.262733 -0.262733
234 P 2 4.692256 0.307744
235 S 4 6.191850 -0.191850
236 P 2 4.753349 0.246651
237 S 4 6.209257 -0.209257
238 S 4 6.321600 -0.321600
239 S 4 6.006680 -0.006680
240 S 4 6.365308 -0.365308
241 S 4 6.302351 -0.302351
242 S 4 6.346581 -0.346581
243 P 2 4.677499 0.322501
244 S 4 5.977255 0.022745
245 P 2 4.674333 0.325667
246 S 4 6.551473 -0.551473
247 S 4 6.636539 -0.636539
248 S 4 6.293502 -0.293502
249 S 4 6.518183 -0.518183
250 S 4 6.455356 -0.455356
251 S 4 6.262421 -0.262421
252 P 2 4.741246 0.258754
253 S 4 6.216158 -0.216158
254 P 2 4.605602 0.394398
255 S 4 6.415176 -0.415176
256 S 4 6.091591 -0.091591
257 S 4 6.620131 -0.620131
258 S 4 6.457315 -0.457315
259 S 4 6.261870 -0.261870
260 S 4 6.167530 -0.167530
261 P 2 4.752286 0.247714
262 S 4 6.323317 -0.323317
263 P 2 4.764719 0.235281
264 S 4 6.123316 -0.123316
265 S 4 6.342422 -0.342422
266 S 4 6.272588 -0.272588
267 S 4 6.334897 -0.334897
268 S 4 6.237962 -0.237962
269 S 4 6.046370 -0.046370
270 P 2 4.694596 0.305404
271 S 4 6.145077 -0.145077
272 P 2 4.670376 0.329624
273 S 4 6.277722 -0.277722
274 S 4 6.238075 -0.238075
275 S 4 6.127871 -0.127871
276 S 4 6.520997 -0.520997
277 S 4 6.405427 -0.405427
278 S 4 6.505125 -0.505125
279 P 2 4.735284 0.264716
280 S 4 6.205138 -0.205138
281 P 2 4.663866 0.336134
282 S 4 6.462090 -0.462090
283 S 4 6.577066 -0.577066
284 S 4 6.396014 -0.396014
285 S 4 6.556345 -0.556345
286 S 4 6.417153 -0.417153
287 S 4 6.355560 -0.355560
288 P 2 4.754957 0.245043
289 S 4 6.174296 -0.174296
290 P 2 4.813314 0.186686
291 S 4 6.174065 -0.174065
292 S 4 6.557872 -0.557872
293 S 4 6.004155 -0.004155
294 S 4 6.112541 -0.112541
295 S 4 6.114383 -0.114383
296 S 4 6.291518 -0.291518
297 P 2 4.710760 0.289240
298 S 4 6.178139 -0.178139
299 P 2 4.692882 0.307118
300 S 4 6.506350 -0.506350
301 S 4 6.403705 -0.403705
302 S 4 6.521538 -0.521538
303 S 4 6.446906 -0.446906
304 S 4 6.293787 -0.293787
305 S 4 6.409311 -0.409311
306 P 2 4.721318 0.278682
307 S 4 6.129044 -0.129044
308 P 2 4.694021 0.305979
309 S 4 6.331865 -0.331865
310 S 4 6.592034 -0.592034
311 S 4 6.411787 -0.411787
312 S 4 6.517554 -0.517554
313 S 4 6.405348 -0.405348
314 S 4 6.130356 -0.130356
315 P 2 4.621589 0.378411
316 S 4 6.386914 -0.386914
317 P 2 4.607134 0.392866
318 S 4 6.417635 -0.417635
319 S 4 6.407688 -0.407688
320 S 4 6.386429 -0.386429
321 S 4 6.359658 -0.359658
322 S 4 6.400800 -0.400800
323 S 4 6.425937 -0.425937
324 P 2 4.729449 0.270551
325 S 4 6.205505 -0.205505
326 P 2 4.570022 0.429978
327 S 4 6.402043 -0.402043
328 S 4 6.523672 -0.523672
329 S 4 6.473605 -0.473605
330 S 4 6.555395 -0.555395
331 S 4 6.355654 -0.355654
332 S 4 6.309575 -0.309575
333 P 2 4.768482 0.231518
334 S 4 6.284702 -0.284702
335 P 2 4.750462 0.249538
336 S 4 6.355231 -0.355231
337 S 4 6.376526 -0.376526
338 S 4 6.459555 -0.459555
339 S 4 6.068534 -0.068534
340 S 4 6.426170 -0.426170
341 S 4 6.372326 -0.372326
342 P 2 4.752813 0.247187
343 S 4 6.150198 -0.150198
344 P 2 4.684459 0.315541
345 S 4 6.373961 -0.373961
346 S 4 6.351128 -0.351128
347 S 4 6.441290 -0.441290
348 S 4 6.299239 -0.299239
349 S 4 6.287029 -0.287029
350 S 4 6.478448 -0.478448
351 P 2 4.649712 0.350288
352 S 4 6.025494 -0.025494
353 P 2 4.676851 0.323149
354 S 4 6.286125 -0.286125
355 S 4 6.586034 -0.586034
356 S 4 6.353228 -0.353228
357 S 4 6.428991 -0.428991
358 S 4 6.340021 -0.340021
359 S 4 6.374802 -0.374802
360 P 2 4.632309 0.367691
361 S 4 6.169705 -0.169705
362 P 2 4.771729 0.228271
363 S 4 6.039214 -0.039214
364 S 4 6.486862 -0.486862
365 S 4 6.668595 -0.668595
366 S 4 6.188198 -0.188198
367 S 4 6.449951 -0.449951
368 S 4 6.314317 -0.314317
369 P 2 4.769788 0.230212
370 S 4 6.268009 -0.268009
371 P 2 4.694471 0.305529
372 S 4 6.344989 -0.344989
373 S 4 6.518515 -0.518515
374 S 4 6.215349 -0.215349
375 S 4 6.365877 -0.365877
376 S 4 6.286461 -0.286461
377 S 4 6.478274 -0.478274
# Total charge 2552.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.407 -0.407
2 Na 1 9.000 10.065 -1.065
3 Na 1 9.000 9.196 -0.196
4 Na 1 9.000 9.235 -0.235
5 Na 1 9.000 9.272 -0.272
6 Na 1 9.000 9.080 -0.080
7 Na 1 9.000 9.266 -0.266
8 Na 1 9.000 8.980 0.020
9 Na 1 9.000 9.159 -0.159
10 Na 1 9.000 8.992 0.008
11 Na 1 9.000 9.526 -0.526
12 Na 1 9.000 10.176 -1.176
13 Na 1 9.000 8.915 0.085
14 Na 1 9.000 9.433 -0.433
15 Na 1 9.000 9.937 -0.937
16 Na 1 9.000 9.074 -0.074
17 Na 1 9.000 9.910 -0.910
18 Na 1 9.000 8.985 0.015
19 Na 1 9.000 9.395 -0.395
20 Na 1 9.000 9.335 -0.335
21 Na 1 9.000 9.556 -0.556
22 Na 1 9.000 9.034 -0.034
23 Na 1 9.000 8.975 0.025
24 Na 1 9.000 9.488 -0.488
25 Na 1 9.000 9.275 -0.275
26 Na 1 9.000 10.467 -1.467
27 Na 1 9.000 9.805 -0.805
28 Na 1 9.000 9.483 -0.483
29 Na 1 9.000 9.027 -0.027
30 Na 1 9.000 9.387 -0.387
31 Na 1 9.000 9.328 -0.328
32 Na 1 9.000 8.998 0.002
33 Na 1 9.000 9.126 -0.126
34 Na 1 9.000 9.146 -0.146
35 Na 1 9.000 9.135 -0.135
36 Na 1 9.000 9.656 -0.656
37 Na 1 9.000 9.300 -0.300
38 Na 1 9.000 9.163 -0.163
39 Na 1 9.000 8.979 0.021
40 Na 1 9.000 9.042 -0.042
41 Na 1 9.000 9.488 -0.488
42 Na 1 9.000 9.183 -0.183
43 Na 1 9.000 8.878 0.122
44 Na 1 9.000 9.397 -0.397
45 Na 1 9.000 9.353 -0.353
46 Na 1 9.000 9.036 -0.036
47 Na 1 9.000 9.008 -0.008
48 Na 1 9.000 9.304 -0.304
49 Na 1 9.000 9.861 -0.861
50 Na 1 9.000 9.133 -0.133
51 Na 1 9.000 9.366 -0.366
52 Na 1 9.000 9.318 -0.318
53 Na 1 9.000 10.366 -1.366
54 Na 1 9.000 9.254 -0.254
55 Na 1 9.000 8.915 0.085
56 Na 1 9.000 9.642 -0.642
57 Na 1 9.000 9.867 -0.867
58 Na 1 9.000 8.990 0.010
59 Na 1 9.000 9.499 -0.499
60 Na 1 9.000 8.967 0.033
61 Na 1 9.000 8.807 0.193
62 Na 1 9.000 9.533 -0.533
63 Na 1 9.000 9.184 -0.184
64 Na 1 9.000 9.213 -0.213
65 Na 1 9.000 9.700 -0.700
66 Na 1 9.000 9.208 -0.208
67 Na 1 9.000 9.185 -0.185
68 Na 1 9.000 9.952 -0.952
69 Na 1 9.000 9.363 -0.363
70 Na 1 9.000 9.298 -0.298
71 Na 1 9.000 8.763 0.237
72 Na 1 9.000 9.181 -0.181
73 Na 1 9.000 9.235 -0.235
74 Na 1 9.000 9.216 -0.216
75 Na 1 9.000 9.373 -0.373
76 Na 1 9.000 9.172 -0.172
77 Na 1 9.000 9.299 -0.299
78 Na 1 9.000 9.407 -0.407
79 Na 1 9.000 9.221 -0.221
80 Na 1 9.000 9.184 -0.184
81 Na 1 9.000 9.433 -0.433
82 Na 1 9.000 9.918 -0.918
83 Na 1 9.000 9.071 -0.071
84 Na 1 9.000 9.028 -0.028
85 Na 1 9.000 8.976 0.024
86 Na 1 9.000 9.145 -0.145
87 Na 1 9.000 9.136 -0.136
88 Na 1 9.000 9.350 -0.350
89 Na 1 9.000 9.595 -0.595
90 Na 1 9.000 9.426 -0.426
91 Na 1 9.000 9.183 -0.183
92 Na 1 9.000 9.415 -0.415
93 Na 1 9.000 9.519 -0.519
94 Na 1 9.000 9.271 -0.271
95 Na 1 9.000 9.248 -0.248
96 Na 1 9.000 9.071 -0.071
97 Na 1 9.000 9.402 -0.402
98 Na 1 9.000 9.039 -0.039
99 Na 1 9.000 9.395 -0.395
100 Na 1 9.000 9.016 -0.016
101 Na 1 9.000 9.168 -0.168
102 Na 1 9.000 8.959 0.041
103 Na 1 9.000 9.849 -0.849
104 Na 1 9.000 8.967 0.033
105 Na 1 9.000 9.426 -0.426
106 Na 1 9.000 9.499 -0.499
107 Na 1 9.000 9.301 -0.301
108 Na 1 9.000 8.977 0.023
109 Na 1 9.000 9.189 -0.189
110 Na 1 9.000 9.520 -0.520
111 Na 1 9.000 9.553 -0.553
112 Na 1 9.000 9.109 -0.109
113 Na 1 9.000 8.978 0.022
114 Na 1 9.000 8.957 0.043
115 Na 1 9.000 9.284 -0.284
116 Na 1 9.000 9.466 -0.466
117 P 2 5.000 3.578 1.422
118 O 3 6.000 6.557 -0.557
119 O 3 6.000 6.533 -0.533
120 O 3 6.000 6.586 -0.586
121 O 3 6.000 6.438 -0.438
122 P 2 5.000 3.497 1.503
123 O 3 6.000 6.508 -0.508
124 O 3 6.000 6.483 -0.483
125 O 3 6.000 6.489 -0.489
126 P 2 5.000 3.525 1.475
127 O 3 6.000 6.537 -0.537
128 O 3 6.000 6.554 -0.554
129 O 3 6.000 6.573 -0.573
130 O 3 6.000 6.590 -0.590
131 P 2 5.000 3.529 1.471
132 O 3 6.000 6.609 -0.609
133 O 3 6.000 6.577 -0.577
134 O 3 6.000 6.599 -0.599
135 P 2 5.000 3.590 1.410
136 O 3 6.000 6.568 -0.568
137 O 3 6.000 6.625 -0.625
138 O 3 6.000 6.540 -0.540
139 O 3 6.000 6.363 -0.363
140 P 2 5.000 3.629 1.371
141 O 3 6.000 6.311 -0.311
142 O 3 6.000 6.380 -0.380
143 O 3 6.000 6.521 -0.521
144 P 2 5.000 3.558 1.442
145 O 3 6.000 6.482 -0.482
146 O 3 6.000 6.418 -0.418
147 O 3 6.000 6.548 -0.548
148 O 3 6.000 6.577 -0.577
149 P 2 5.000 3.595 1.405
150 O 3 6.000 6.636 -0.636
151 O 3 6.000 6.353 -0.353
152 O 3 6.000 6.521 -0.521
153 P 2 5.000 3.483 1.517
154 O 3 6.000 6.435 -0.435
155 O 3 6.000 6.593 -0.593
156 O 3 6.000 6.524 -0.524
157 O 3 6.000 6.452 -0.452
158 P 2 5.000 3.480 1.520
159 O 3 6.000 6.540 -0.540
160 O 3 6.000 6.479 -0.479
161 O 3 6.000 6.430 -0.430
162 P 2 5.000 3.526 1.474
163 O 3 6.000 6.453 -0.453
164 O 3 6.000 6.535 -0.535
165 O 3 6.000 6.593 -0.593
166 O 3 6.000 6.453 -0.453
167 P 2 5.000 3.511 1.489
168 O 3 6.000 6.564 -0.564
169 O 3 6.000 6.472 -0.472
170 O 3 6.000 6.501 -0.501
171 P 2 5.000 3.595 1.405
172 O 3 6.000 6.597 -0.597
173 O 3 6.000 6.405 -0.405
174 O 3 6.000 6.564 -0.564
175 O 3 6.000 6.555 -0.555
176 P 2 5.000 3.670 1.330
177 O 3 6.000 6.569 -0.569
178 O 3 6.000 6.446 -0.446
179 O 3 6.000 6.390 -0.390
180 P 2 5.000 3.544 1.456
181 O 3 6.000 6.633 -0.633
182 O 3 6.000 6.509 -0.509
183 O 3 6.000 6.614 -0.614
184 O 3 6.000 6.555 -0.555
185 P 2 5.000 3.533 1.467
186 O 3 6.000 6.564 -0.564
187 O 3 6.000 6.433 -0.433
188 O 3 6.000 6.417 -0.417
189 P 2 5.000 3.595 1.405
190 O 3 6.000 6.507 -0.507
191 O 3 6.000 6.603 -0.603
192 O 3 6.000 6.572 -0.572
193 O 3 6.000 6.498 -0.498
194 P 2 5.000 3.606 1.394
195 O 3 6.000 6.561 -0.561
196 O 3 6.000 6.459 -0.459
197 O 3 6.000 6.465 -0.465
198 P 2 5.000 3.623 1.377
199 O 3 6.000 6.561 -0.561
200 O 3 6.000 6.474 -0.474
201 O 3 6.000 6.584 -0.584
202 O 3 6.000 6.705 -0.705
203 P 2 5.000 3.570 1.430
204 O 3 6.000 6.778 -0.778
205 O 3 6.000 6.447 -0.447
206 O 3 6.000 6.507 -0.507
207 P 2 5.000 3.552 1.448
208 O 3 6.000 6.619 -0.619
209 O 3 6.000 6.492 -0.492
210 O 3 6.000 6.616 -0.616
211 O 3 6.000 6.529 -0.529
212 P 2 5.000 3.483 1.517
213 O 3 6.000 6.649 -0.649
214 O 3 6.000 6.470 -0.470
215 O 3 6.000 6.356 -0.356
216 P 2 5.000 3.634 1.366
217 O 3 6.000 6.535 -0.535
218 O 3 6.000 6.514 -0.514
219 O 3 6.000 6.543 -0.543
220 O 3 6.000 6.455 -0.455
221 P 2 5.000 3.494 1.506
222 O 3 6.000 6.554 -0.554
223 O 3 6.000 6.456 -0.456
224 O 3 6.000 6.500 -0.500
225 P 2 5.000 4.505 0.495
226 S 4 6.000 5.937 0.063
227 P 2 5.000 4.506 0.494
228 S 4 6.000 5.792 0.208
229 S 4 6.000 5.881 0.119
230 S 4 6.000 5.531 0.469
231 S 4 6.000 5.803 0.197
232 S 4 6.000 5.900 0.100
233 S 4 6.000 5.926 0.074
234 P 2 5.000 4.520 0.480
235 S 4 6.000 5.758 0.242
236 P 2 5.000 4.471 0.529
237 S 4 6.000 5.762 0.238
238 S 4 6.000 5.756 0.244
239 S 4 6.000 5.315 0.685
240 S 4 6.000 5.633 0.367
241 S 4 6.000 5.723 0.277
242 S 4 6.000 5.955 0.045
243 P 2 5.000 4.460 0.540
244 S 4 6.000 5.858 0.142
245 P 2 5.000 4.538 0.462
246 S 4 6.000 5.711 0.289
247 S 4 6.000 5.522 0.478
248 S 4 6.000 5.925 0.075
249 S 4 6.000 5.786 0.214
250 S 4 6.000 5.777 0.223
251 S 4 6.000 5.649 0.351
252 P 2 5.000 4.533 0.467
253 S 4 6.000 5.907 0.093
254 P 2 5.000 4.526 0.474
255 S 4 6.000 5.759 0.241
256 S 4 6.000 6.056 -0.056
257 S 4 6.000 5.657 0.343
258 S 4 6.000 5.781 0.219
259 S 4 6.000 5.940 0.060
260 S 4 6.000 5.859 0.141
261 P 2 5.000 4.504 0.496
262 S 4 6.000 5.614 0.386
263 P 2 5.000 4.471 0.529
264 S 4 6.000 5.656 0.344
265 S 4 6.000 5.783 0.217
266 S 4 6.000 5.903 0.097
267 S 4 6.000 6.003 -0.003
268 S 4 6.000 5.935 0.065
269 S 4 6.000 5.942 0.058
270 P 2 5.000 4.482 0.518
271 S 4 6.000 5.955 0.045
272 P 2 5.000 4.520 0.480
273 S 4 6.000 5.701 0.299
274 S 4 6.000 5.893 0.107
275 S 4 6.000 5.948 0.052
276 S 4 6.000 5.750 0.250
277 S 4 6.000 5.882 0.118
278 S 4 6.000 5.822 0.178
279 P 2 5.000 4.487 0.513
280 S 4 6.000 5.721 0.279
281 P 2 5.000 4.468 0.532
282 S 4 6.000 5.730 0.270
283 S 4 6.000 5.700 0.300
284 S 4 6.000 5.716 0.284
285 S 4 6.000 5.695 0.305
286 S 4 6.000 5.784 0.216
287 S 4 6.000 5.837 0.163
288 P 2 5.000 4.367 0.633
289 S 4 6.000 5.871 0.129
290 P 2 5.000 4.561 0.439
291 S 4 6.000 5.734 0.266
292 S 4 6.000 5.631 0.369
293 S 4 6.000 5.949 0.051
294 S 4 6.000 5.896 0.104
295 S 4 6.000 5.843 0.157
296 S 4 6.000 5.736 0.264
297 P 2 5.000 4.360 0.640
298 S 4 6.000 5.720 0.280
299 P 2 5.000 4.488 0.512
300 S 4 6.000 5.661 0.339
301 S 4 6.000 5.478 0.522
302 S 4 6.000 5.575 0.425
303 S 4 6.000 5.825 0.175
304 S 4 6.000 6.024 -0.024
305 S 4 6.000 5.781 0.219
306 P 2 5.000 4.537 0.463
307 S 4 6.000 5.891 0.109
308 P 2 5.000 4.514 0.486
309 S 4 6.000 5.872 0.128
310 S 4 6.000 5.591 0.409
311 S 4 6.000 5.935 0.065
312 S 4 6.000 5.683 0.317
313 S 4 6.000 5.980 0.020
314 S 4 6.000 5.831 0.169
315 P 2 5.000 4.500 0.500
316 S 4 6.000 5.604 0.396
317 P 2 5.000 4.475 0.525
318 S 4 6.000 5.741 0.259
319 S 4 6.000 5.774 0.226
320 S 4 6.000 5.725 0.275
321 S 4 6.000 5.718 0.282
322 S 4 6.000 5.706 0.294
323 S 4 6.000 5.865 0.135
324 P 2 5.000 4.419 0.581
325 S 4 6.000 5.708 0.292
326 P 2 5.000 4.508 0.492
327 S 4 6.000 5.662 0.338
328 S 4 6.000 5.637 0.363
329 S 4 6.000 5.770 0.230
330 S 4 6.000 5.680 0.320
331 S 4 6.000 5.942 0.058
332 S 4 6.000 5.374 0.626
333 P 2 5.000 4.491 0.509
334 S 4 6.000 5.845 0.155
335 P 2 5.000 4.490 0.510
336 S 4 6.000 5.832 0.168
337 S 4 6.000 5.920 0.080
338 S 4 6.000 5.700 0.300
339 S 4 6.000 5.886 0.114
340 S 4 6.000 5.689 0.311
341 S 4 6.000 5.803 0.197
342 P 2 5.000 4.418 0.582
343 S 4 6.000 5.866 0.134
344 P 2 5.000 4.517 0.483
345 S 4 6.000 5.786 0.214
346 S 4 6.000 5.898 0.102
347 S 4 6.000 5.955 0.045
348 S 4 6.000 5.912 0.088
349 S 4 6.000 6.068 -0.068
350 S 4 6.000 5.649 0.351
351 P 2 5.000 4.530 0.470
352 S 4 6.000 5.756 0.244
353 P 2 5.000 4.482 0.518
354 S 4 6.000 5.909 0.091
355 S 4 6.000 5.506 0.494
356 S 4 6.000 5.905 0.095
357 S 4 6.000 5.699 0.301
358 S 4 6.000 5.785 0.215
359 S 4 6.000 5.753 0.247
360 P 2 5.000 4.517 0.483
361 S 4 6.000 5.759 0.241
362 P 2 5.000 4.438 0.562
363 S 4 6.000 5.941 0.059
364 S 4 6.000 5.356 0.644
365 S 4 6.000 5.625 0.375
366 S 4 6.000 5.341 0.659
367 S 4 6.000 5.783 0.217
368 S 4 6.000 5.634 0.366
369 P 2 5.000 4.460 0.540
370 S 4 6.000 5.775 0.225
371 P 2 5.000 4.458 0.542
372 S 4 6.000 5.848 0.152
373 S 4 6.000 5.785 0.215
374 S 4 6.000 5.931 0.069
375 S 4 6.000 5.555 0.445
376 S 4 6.000 5.261 0.739
377 S 4 6.000 5.495 0.505
Total Charge 0.001
!-----------------------------------------------------------------------------!
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.9541425379 312.0458574621
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5141.5187008303 -4829.4728556839
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999876844
Total charge density (r-space): 0.0000123156
Total Rho_soft + Rho0_soft (g-space): -0.0000100585
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -8418.806171698170147
STRESS TENSOR [GPa]
X Y Z
X 3.55707304 -0.80153867 -0.63459514
Y -0.80153867 1.77604851 0.38076094
Z -0.63459514 0.38076094 1.55282816
1/3 Trace(stress tensor): 2.29531657E+00
Det(stress tensor) : 7.96882381E+00
EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
1.26688470 1.54328651 4.07577850
0.02810290 0.45160182 0.89177689
-0.56989427 0.74017775 -0.35687171
0.82123733 0.49818941 -0.27816643
-------- Informations at step = 2 ------------
Optimization Method = BFGS
Total Energy = -8418.8061716982
Internal Pressure [bar] = 22953.1656829834
Real energy change = -2.5781960250
Predicted change in energy = -2.1790851906
Scaling factor = 0.4568224430
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 294.708
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0888318513
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.4671031994
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0354947129
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = 22853.1656829834
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 3
--------------------------
Step is scaled; Scaling factor = 0.07792
CELL| Volume [angstrom^3]: 8429.979
CELL| Vector a [angstrom]: 20.352 0.000 0.000 |a| = 20.352
CELL| Vector b [angstrom]: 0.000 20.352 0.000 |b| = 20.352
CELL| Vector c [angstrom]: 0.000 0.000 20.352 |c| = 20.352
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
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 11856288 cutoff [a.u.] 250.00
count for grid 2: 6125094 cutoff [a.u.] 83.33
count for grid 3: 5792668 cutoff [a.u.] 27.78
count for grid 4: 2236190 cutoff [a.u.] 9.26
count for grid 5: 597758 cutoff [a.u.] 3.09
total gridlevel count : 26607998
PW_GRID| Information for grid number 888
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 144 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 250.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -137 137 Points: 275
PW_GRID| Bounds 2 -137 137 Points: 275
PW_GRID| Bounds 3 -137 137 Points: 275
PW_GRID| Volume element (a.u.^3) 0.2735E-02 Volume (a.u.^3) 56888.3165
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 144422.7 144650 144375
PW_GRID| G-Rays 525.2 526 525
PW_GRID| Real Space Points 144422.7 151250 75625
PW_GRID| Information for grid number 889
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 144 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 83.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -80 79 Points: 160
PW_GRID| Bounds 2 -80 79 Points: 160
PW_GRID| Bounds 3 -80 79 Points: 160
PW_GRID| Volume element (a.u.^3) 0.1389E-01 Volume (a.u.^3) 56888.3165
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 28444.4 28800 28160
PW_GRID| G-Rays 177.8 180 176
PW_GRID| Real Space Points 28444.4 51200 25600
PW_GRID| Information for grid number 890
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 27.8
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -48 47 Points: 96
PW_GRID| Bounds 2 -48 47 Points: 96
PW_GRID| Bounds 3 -48 47 Points: 96
PW_GRID| Volume element (a.u.^3) 0.6430E-01 Volume (a.u.^3) 56888.3165
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 6144.0 6240 6048
PW_GRID| G-Rays 64.0 65 63
PW_GRID| Real Space Points 6144.0 6144 6144
PW_GRID| Information for grid number 891
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 9.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -27 26 Points: 54
PW_GRID| Bounds 2 -27 26 Points: 54
PW_GRID| Bounds 3 -27 26 Points: 54
PW_GRID| Volume element (a.u.^3) 0.3613 Volume (a.u.^3) 56888.3165
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 1093.5 1188 1026
PW_GRID| G-Rays 20.2 22 19
PW_GRID| Real Space Points 1093.5 1350 864
PW_GRID| Information for grid number 892
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 3.1
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -16 15 Points: 32
PW_GRID| Bounds 2 -16 15 Points: 32
PW_GRID| Bounds 3 -16 15 Points: 32
PW_GRID| Volume element (a.u.^3) 1.736 Volume (a.u.^3) 56888.3165
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 227.6 256 192
PW_GRID| G-Rays 7.1 8 6
PW_GRID| Real Space Points 227.6 288 128
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 888
RS_GRID| Bounds 1 -137 137 Points: 275
RS_GRID| Bounds 2 -137 137 Points: 275
RS_GRID| Bounds 3 -137 137 Points: 275
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 28
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 28
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 28
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 124.8 125 124
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 101.8 102 101
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 101.8 102 101
RS_GRID| Information for grid number 889
RS_GRID| Bounds 1 -80 79 Points: 160
RS_GRID| Bounds 2 -80 79 Points: 160
RS_GRID| Bounds 3 -80 79 Points: 160
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 26
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 26
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 26
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 92.0 92 92
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 78.7 79 78
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 78.7 79 78
RS_GRID| Information for grid number 890
RS_GRID| Bounds 1 -48 47 Points: 96
RS_GRID| Bounds 2 -48 47 Points: 96
RS_GRID| Bounds 3 -48 47 Points: 96
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 891
RS_GRID| Bounds 1 -27 26 Points: 54
RS_GRID| Bounds 2 -27 26 Points: 54
RS_GRID| Bounds 3 -27 26 Points: 54
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 892
RS_GRID| Bounds 1 -16 15 Points: 32
RS_GRID| Bounds 2 -16 15 Points: 32
RS_GRID| Bounds 3 -16 15 Points: 32
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 198416
Total number of matrix elements: 62043986
Average number of particle pairs: 1378
Maximum number of particle pairs: 1713
Average number of matrix element: 430862
Maximum number of matrix elements: 477337
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 71174
Percentage non-zero blocks: 99.89
Average number of blocks per CPU: 495
Maximum number of blocks per CPU: 616
Average number of matrix elements per CPU: 160111
Maximum number of matrix elements per CPU: 180582
Number of electrons: 2552
Number of occupied orbitals: 1276
Number of molecular orbitals: 1276
Number of orbital functions: 6786
Number of independent orbital functions: 6786
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
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2240.0641231698 311.9358768302
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5082.5240386532 -4770.5881738240
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999879990
Total charge density (r-space): 0.0000120010
Total Rho_soft + Rho0_soft (g-space): -0.0000103969
1 OT CG 0.80E-01 5.7 0.00112312 -8419.0406669441 -8.42E+03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6924601369 312.3075398631
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5068.8426210689 -4756.5350930467
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999881591
Total charge density (r-space): 0.0000118409
Total Rho_soft + Rho0_soft (g-space): -0.0000105533
2 OT LS 0.52E-01 3.6 -8419.2442347137
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8216676864 312.1783323136
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5073.3983131977 -4761.2199927759
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999881082
Total charge density (r-space): 0.0000118918
Total Rho_soft + Rho0_soft (g-space): -0.0000105037
3 OT CG 0.52E-01 5.0 0.00097662 -8419.3230065649 -2.82E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6468754368 312.3531245632
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5067.5931518751 -4755.2400390800
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999882319
Total charge density (r-space): 0.0000117681
Total Rho_soft + Rho0_soft (g-space): -0.0000106258
4 OT LS 0.40E-01 3.6 -8419.4719930313
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6888655590 312.3111344410
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5068.8180094564 -4756.5068868106
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999882047
Total charge density (r-space): 0.0000117953
Total Rho_soft + Rho0_soft (g-space): -0.0000105990
5 OT CG 0.40E-01 5.5 0.00088436 -8419.4871010991 -1.64E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6651723999 312.3348276001
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5069.5146529963 -4757.1798371130
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999882833
Total charge density (r-space): 0.0000117167
Total Rho_soft + Rho0_soft (g-space): -0.0000106773
6 OT LS 0.26E-01 4.1 -8419.5515144911
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6754706116 312.3245293884
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5069.1298016940 -4756.8052840478
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999882577
Total charge density (r-space): 0.0000117423
Total Rho_soft + Rho0_soft (g-space): -0.0000106519
7 OT CG 0.26E-01 5.5 0.00071104 -8419.5755557707 -8.85E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.7236702880 312.2763297120
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5071.8999566611 -4759.6236386621
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999882871
Total charge density (r-space): 0.0000117129
Total Rho_soft + Rho0_soft (g-space): -0.0000106816
8 OT LS 0.32E-01 4.0 -8419.6437152939
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.7346196200 312.2653803800
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5072.5977066212 -4760.3323379478
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999882934
Total charge density (r-space): 0.0000117066
Total Rho_soft + Rho0_soft (g-space): -0.0000106880
9 OT CG 0.32E-01 5.4 0.00046454 -8419.6462046370 -7.06E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.7960159801 312.2039840199
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5075.2651326448 -4763.0611603319
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999882931
Total charge density (r-space): 0.0000117069
Total Rho_soft + Rho0_soft (g-space): -0.0000106884
10 OT LS 0.29E-01 4.1 -8419.6731663432
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.7903270268 312.2096729732
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5075.0048749986 -4762.7952137322
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999882932
Total charge density (r-space): 0.0000117068
Total Rho_soft + Rho0_soft (g-space): -0.0000106884
11 OT CG 0.29E-01 5.4 0.00033654 -8419.6734695556 -2.73E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8293916400 312.1706083600
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5076.1488442560 -4763.9782476143
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999882817
Total charge density (r-space): 0.0000117183
Total Rho_soft + Rho0_soft (g-space): -0.0000106774
12 OT LS 0.32E-01 4.0 -8419.6891091447
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8333075421 312.1666924579
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5076.2676666398 -4764.1009859014
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999882805
Total charge density (r-space): 0.0000117195
Total Rho_soft + Rho0_soft (g-space): -0.0000106762
13 OT CG 0.32E-01 5.5 0.00022030 -8419.6892418264 -1.58E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8456715589 312.1543284411
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5076.1123677632 -4763.9580510538
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999882684
Total charge density (r-space): 0.0000117316
Total Rho_soft + Rho0_soft (g-space): -0.0000106642
14 OT LS 0.41E-01 4.1 -8419.6974076594
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8488882518 312.1511117482
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5076.0751658853 -4763.9240658719
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999882651
Total charge density (r-space): 0.0000117349
Total Rho_soft + Rho0_soft (g-space): -0.0000106610
15 OT CG 0.41E-01 5.5 0.00019133 -8419.6977746147 -8.53E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8497222895 312.1502777105
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5075.4042390457 -4763.2539730843
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999882509
Total charge density (r-space): 0.0000117491
Total Rho_soft + Rho0_soft (g-space): -0.0000106468
16 OT LS 0.33E-01 4.1 -8419.7026534194
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8495797257 312.1504202743
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5075.5326158267 -4763.3822072987
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999882538
Total charge density (r-space): 0.0000117462
Total Rho_soft + Rho0_soft (g-space): -0.0000106496
17 OT CG 0.33E-01 5.5 0.00017361 -8419.7029560873 -5.18E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8449216928 312.1550783072
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5075.0687513924 -4762.9136848384
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999882468
Total charge density (r-space): 0.0000117532
Total Rho_soft + Rho0_soft (g-space): -0.0000106426
18 OT LS 0.35E-01 4.1 -8419.7074826570
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8446213890 312.1553786110
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5075.0393604221 -4762.8839935647
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999882463
Total charge density (r-space): 0.0000117537
Total Rho_soft + Rho0_soft (g-space): -0.0000106421
19 OT CG 0.35E-01 5.6 0.00015976 -8419.7074994588 -4.54E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8403536087 312.1596463913
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5074.9322762525 -4762.7726416138
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999882474
Total charge density (r-space): 0.0000117526
Total Rho_soft + Rho0_soft (g-space): -0.0000106431
20 OT LS 0.31E-01 4.2 -8419.7108627982
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8408260957 312.1591739043
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5074.9434044047 -4762.7842422530
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999882473
Total charge density (r-space): 0.0000117527
Total Rho_soft + Rho0_soft (g-space): -0.0000106431
21 OT CG 0.31E-01 5.6 0.00013396 -8419.7109169040 -3.42E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8404780366 312.1595219634
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5075.1776427257 -4763.0181325061
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999882562
Total charge density (r-space): 0.0000117438
Total Rho_soft + Rho0_soft (g-space): -0.0000106519
22 OT LS 0.47E-01 4.2 -8419.7141393758
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8403872328 312.1596127672
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5075.3019935473 -4763.1423925193
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999882608
Total charge density (r-space): 0.0000117392
Total Rho_soft + Rho0_soft (g-space): -0.0000106565
23 OT CG 0.47E-01 5.6 0.00012282 -8419.7145640373 -3.65E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8432145146 312.1567854854
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5075.7007702041 -4763.5439964378
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999882810
Total charge density (r-space): 0.0000117190
Total Rho_soft + Rho0_soft (g-space): -0.0000106767
24 OT LS 0.39E-01 4.2 -8419.7170273240
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8427177082 312.1572822918
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5075.6341162200 -4763.4768456505
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999882777
Total charge density (r-space): 0.0000117223
Total Rho_soft + Rho0_soft (g-space): -0.0000106734
25 OT CG 0.39E-01 5.7 0.00012137 -8419.7171264210 -2.56E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8458775573 312.1541224427
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5075.7493580835 -4763.5952473431
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999882976
Total charge density (r-space): 0.0000117024
Total Rho_soft + Rho0_soft (g-space): -0.0000106934
26 OT LS 0.37E-01 4.3 -8419.7194490791
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8456521182 312.1543478818
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5075.7412344842 -4763.5868983061
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999882963
Total charge density (r-space): 0.0000117037
Total Rho_soft + Rho0_soft (g-space): -0.0000106920
27 OT CG 0.37E-01 5.7 0.00011317 -8419.7194612673 -2.33E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8470264363 312.1529735637
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5075.4673353668 -4763.3143734904
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999883128
Total charge density (r-space): 0.0000116872
Total Rho_soft + Rho0_soft (g-space): -0.0000107086
28 OT LS 0.31E-01 4.3 -8419.7211228035
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8467952844 312.1532047156
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5075.5085984025 -4763.3554053766
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999883103
Total charge density (r-space): 0.0000116897
Total Rho_soft + Rho0_soft (g-space): -0.0000107060
29 OT CG 0.31E-01 5.7 0.00009752 -8419.7211792003 -1.72E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8458236359 312.1541763641
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5075.0518210628 -4762.8976563795
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999883193
Total charge density (r-space): 0.0000116807
Total Rho_soft + Rho0_soft (g-space): -0.0000107150
30 OT LS 0.41E-01 4.3 -8419.7227584062
Leaving inner SCF loop after reaching 30 steps.
Electronic density on regular grids: -2239.8458236359 312.1541763641
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5075.0518210628 -4762.8976563795
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999883193
Total charge density (r-space): 0.0000116807
Total Rho_soft + Rho0_soft (g-space): -0.0000107150
Overlap energy of the core charge distribution: 0.00000130065806
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5302.59866772710211
Hartree energy: 6239.54458707970116
Exchange-correlation energy: -1087.56540108219838
GAPW| Exc from hard and soft atomic rho1: -399.77876081669660
GAPW| local Eh = 1 center integrals: 48.64915990568447
Total energy: -8419.72275840615657
outer SCF iter = 1 RMS gradient = 0.98E-04 energy = -8419.7227584062
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8455615885 312.1544384115
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5074.9106609625 -4762.7562342289
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999883221
Total charge density (r-space): 0.0000116779
Total Rho_soft + Rho0_soft (g-space): -0.0000107178
1 OT CG 0.80E-01 12.3 0.00008987 -8419.7228533128 -1.67E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8404857914 312.1595142086
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5074.6809526034 -4762.5214500806
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999883141
Total charge density (r-space): 0.0000116859
Total Rho_soft + Rho0_soft (g-space): -0.0000107098
2 OT LS 0.25E-01 3.9 -8419.7193428367
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8441317128 312.1558682872
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5074.8386037383 -4762.6827471314
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999883198
Total charge density (r-space): 0.0000116802
Total Rho_soft + Rho0_soft (g-space): -0.0000107155
3 OT CG 0.25E-01 5.3 0.00006417 -8419.7237130179 -8.60E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8430555840 312.1569444160
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5074.7804476785 -4762.6235149460
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999883166
Total charge density (r-space): 0.0000116834
Total Rho_soft + Rho0_soft (g-space): -0.0000107123
4 OT LS 0.52E-01 3.9 -8419.7243839463
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8418395072 312.1581604928
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5074.7155653883 -4762.5574165825
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999883130
Total charge density (r-space): 0.0000116870
Total Rho_soft + Rho0_soft (g-space): -0.0000107087
5 OT CG 0.52E-01 5.3 0.00006297 -8419.7246467174 -9.34E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8428165512 312.1571834488
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5074.7518686687 -4762.5946969154
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999883045
Total charge density (r-space): 0.0000116955
Total Rho_soft + Rho0_soft (g-space): -0.0000107002
6 OT LS 0.59E-01 3.9 -8419.7256454953
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8429449912 312.1570550088
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5074.7567737982 -4762.5997304860
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999883034
Total charge density (r-space): 0.0000116966
Total Rho_soft + Rho0_soft (g-space): -0.0000106991
7 OT CG 0.59E-01 5.3 0.00006648 -8419.7256581125 -1.01E-03
Trace(PS): 2552.0000000001
Electronic density on regular grids: -2239.8472827189 312.1527172811
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5074.9819369125 -4762.8292313365
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999882949
Total charge density (r-space): 0.0000117051
Total Rho_soft + Rho0_soft (g-space): -0.0000106907
8 OT LS 0.39E-01 3.9 -8419.7262085077
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8458034865 312.1541965135
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5074.9046049729 -4762.7504201616
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999882978
Total charge density (r-space): 0.0000117022
Total Rho_soft + Rho0_soft (g-space): -0.0000106935
9 OT CG 0.39E-01 5.3 0.00005944 -8419.7264038866 -7.46E-04
Trace(PS): 2552.0000000002
Electronic density on regular grids: -2239.8482718094 312.1517281906
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5075.0327310340 -4762.8810145466
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999882968
Total charge density (r-space): 0.0000117032
Total Rho_soft + Rho0_soft (g-space): -0.0000106925
10 OT LS 0.53E-01 3.9 -8419.7271536429
Trace(PS): 2552.0000000003
Electronic density on regular grids: -2239.8491517472 312.1508482528
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5075.0779464069 -4762.9271098576
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999882965
Total charge density (r-space): 0.0000117035
Total Rho_soft + Rho0_soft (g-space): -0.0000106922
11 OT CG 0.53E-01 5.3 0.00005217 -8419.7272067856 -8.03E-04
Trace(PS): 2552.0000000016
Electronic density on regular grids: -2239.8493437511 312.1506562489
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5075.0420670920 -4762.8914225413
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999883017
Total charge density (r-space): 0.0000116983
Total Rho_soft + Rho0_soft (g-space): -0.0000106975
12 OT LS 0.53E-01 3.9 -8419.7278299068
Trace(PS): 2552.0000000017
Electronic density on regular grids: -2239.8493458767 312.1506541233
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5075.0417812317 -4762.8911388066
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999883018
Total charge density (r-space): 0.0000116982
Total Rho_soft + Rho0_soft (g-space): -0.0000106975
13 OT CG 0.53E-01 5.4 0.00005774 -8419.7278299492 -6.23E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8468893447 312.1531106553
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5074.8467093102 -4762.6936103479
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999883070
Total charge density (r-space): 0.0000116930
Total Rho_soft + Rho0_soft (g-space): -0.0000107027
14 OT LS 0.39E-01 3.9 -8419.7283253666
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8475091288 312.1524908712
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5074.8968991714 -4762.7444199950
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999883052
Total charge density (r-space): 0.0000116948
Total Rho_soft + Rho0_soft (g-space): -0.0000107009
15 OT CG 0.39E-01 5.5 0.00004812 -8419.7283952814 -5.65E-04
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -2239.8475091288 312.1524908712
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5074.8968991714 -4762.7444199950
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999883052
Total charge density (r-space): 0.0000116948
Total Rho_soft + Rho0_soft (g-space): -0.0000107009
Overlap energy of the core charge distribution: 0.00000130065806
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5302.50554173206365
Hartree energy: 6239.63416046290877
Exchange-correlation energy: -1087.56944946230806
GAPW| Exc from hard and soft atomic rho1: -399.77653312068514
GAPW| local Eh = 1 center integrals: 48.64889632634750
Total energy: -8419.72839528142322
outer SCF iter = 2 RMS gradient = 0.48E-04 energy = -8419.7283952814
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8450911181 312.1549088819
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5074.7548092901 -4762.5999121004
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999883077
Total charge density (r-space): 0.0000116923
Total Rho_soft + Rho0_soft (g-space): -0.0000107035
1 OT CG 0.80E-01 13.1 0.00003811 -8419.7289185149 -5.23E-04
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -2239.8450911181 312.1549088819
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5074.7548092901 -4762.5999121004
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999883077
Total charge density (r-space): 0.0000116923
Total Rho_soft + Rho0_soft (g-space): -0.0000107035
Overlap energy of the core charge distribution: 0.00000130065806
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5302.55288066699632
Hartree energy: 6239.59546490657976
Exchange-correlation energy: -1087.57493582230677
GAPW| Exc from hard and soft atomic rho1: -399.77953737871246
GAPW| local Eh = 1 center integrals: 48.64822033226361
Total energy: -8419.72891851492932
outer SCF iter = 3 RMS gradient = 0.38E-04 energy = -8419.7289185149
outer SCF loop converged in 3 iterations or 46 steps
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.379549 0.620451
2 Na 1 8.668447 0.331553
3 Na 1 8.342120 0.657880
4 Na 1 8.712735 0.287265
5 Na 1 8.486440 0.513560
6 Na 1 8.564428 0.435572
7 Na 1 8.626025 0.373975
8 Na 1 8.620930 0.379070
9 Na 1 8.711321 0.288679
10 Na 1 8.654784 0.345216
11 Na 1 8.268493 0.731507
12 Na 1 8.290290 0.709710
13 Na 1 8.719487 0.280513
14 Na 1 8.269917 0.730083
15 Na 1 8.266504 0.733496
16 Na 1 9.091239 -0.091239
17 Na 1 8.548399 0.451601
18 Na 1 8.584798 0.415202
19 Na 1 8.609869 0.390131
20 Na 1 8.355152 0.644848
21 Na 1 8.505908 0.494092
22 Na 1 8.410034 0.589966
23 Na 1 8.652886 0.347114
24 Na 1 8.565563 0.434437
25 Na 1 8.582241 0.417759
26 Na 1 8.503949 0.496051
27 Na 1 8.282486 0.717514
28 Na 1 8.769404 0.230596
29 Na 1 8.491845 0.508155
30 Na 1 8.423018 0.576982
31 Na 1 8.488411 0.511589
32 Na 1 8.508597 0.491403
33 Na 1 8.346405 0.653595
34 Na 1 8.872306 0.127694
35 Na 1 8.419405 0.580595
36 Na 1 8.544525 0.455475
37 Na 1 8.602582 0.397418
38 Na 1 8.656879 0.343121
39 Na 1 8.731987 0.268013
40 Na 1 8.792037 0.207963
41 Na 1 8.241089 0.758911
42 Na 1 8.740022 0.259978
43 Na 1 8.628980 0.371020
44 Na 1 8.644877 0.355123
45 Na 1 8.422743 0.577257
46 Na 1 8.574360 0.425640
47 Na 1 8.974793 0.025207
48 Na 1 8.558176 0.441824
49 Na 1 8.511846 0.488154
50 Na 1 8.610059 0.389941
51 Na 1 8.354543 0.645457
52 Na 1 8.456632 0.543368
53 Na 1 8.566197 0.433803
54 Na 1 8.592480 0.407520
55 Na 1 8.873259 0.126741
56 Na 1 8.539091 0.460909
57 Na 1 8.597883 0.402117
58 Na 1 9.135943 -0.135943
59 Na 1 8.715644 0.284356
60 Na 1 8.471921 0.528079
61 Na 1 8.410243 0.589757
62 Na 1 8.317754 0.682246
63 Na 1 8.463040 0.536960
64 Na 1 8.566474 0.433526
65 Na 1 8.438687 0.561313
66 Na 1 8.474742 0.525258
67 Na 1 8.877178 0.122822
68 Na 1 8.682823 0.317177
69 Na 1 8.529209 0.470791
70 Na 1 8.730771 0.269229
71 Na 1 8.592652 0.407348
72 Na 1 8.543159 0.456841
73 Na 1 8.362497 0.637503
74 Na 1 8.460990 0.539010
75 Na 1 8.502708 0.497292
76 Na 1 8.353308 0.646692
77 Na 1 8.427604 0.572396
78 Na 1 8.307393 0.692607
79 Na 1 8.397786 0.602214
80 Na 1 8.727327 0.272673
81 Na 1 8.559556 0.440444
82 Na 1 8.534935 0.465065
83 Na 1 8.644872 0.355128
84 Na 1 8.495660 0.504340
85 Na 1 9.035296 -0.035296
86 Na 1 8.635136 0.364864
87 Na 1 8.568939 0.431061
88 Na 1 8.456025 0.543975
89 Na 1 8.358077 0.641923
90 Na 1 8.366510 0.633490
91 Na 1 8.686557 0.313443
92 Na 1 8.337521 0.662479
93 Na 1 8.408876 0.591124
94 Na 1 8.562272 0.437728
95 Na 1 8.728437 0.271563
96 Na 1 8.186089 0.813911
97 Na 1 8.788025 0.211975
98 Na 1 8.675796 0.324204
99 Na 1 8.485743 0.514257
100 Na 1 8.895664 0.104336
101 Na 1 8.574953 0.425047
102 Na 1 8.442051 0.557949
103 Na 1 8.340866 0.659134
104 Na 1 9.083472 -0.083472
105 Na 1 8.530794 0.469206
106 Na 1 8.282053 0.717947
107 Na 1 8.721391 0.278609
108 Na 1 8.406059 0.593941
109 Na 1 8.365147 0.634853
110 Na 1 8.326536 0.673464
111 Na 1 8.444812 0.555188
112 Na 1 8.760248 0.239752
113 Na 1 8.594181 0.405819
114 Na 1 8.635781 0.364219
115 Na 1 8.686307 0.313693
116 Na 1 8.422772 0.577228
117 P 2 4.243179 0.756821
118 O 3 6.439869 -0.439869
119 O 3 6.417675 -0.417675
120 O 3 6.285040 -0.285040
121 O 3 6.739749 -0.739749
122 P 2 4.240556 0.759444
123 O 3 6.714131 -0.714131
124 O 3 6.418562 -0.418562
125 O 3 6.666391 -0.666391
126 P 2 4.356716 0.643284
127 O 3 6.409855 -0.409855
128 O 3 6.531460 -0.531460
129 O 3 6.310311 -0.310311
130 O 3 6.347645 -0.347645
131 P 2 4.283495 0.716505
132 O 3 6.482270 -0.482270
133 O 3 6.308116 -0.308116
134 O 3 6.274152 -0.274152
135 P 2 4.302922 0.697078
136 O 3 6.485972 -0.485972
137 O 3 6.491227 -0.491227
138 O 3 6.386192 -0.386192
139 O 3 6.506743 -0.506743
140 P 2 4.139660 0.860340
141 O 3 6.602518 -0.602518
142 O 3 6.256386 -0.256386
143 O 3 6.247059 -0.247059
144 P 2 4.305580 0.694420
145 O 3 6.669580 -0.669580
146 O 3 6.501387 -0.501387
147 O 3 6.317172 -0.317172
148 O 3 6.525791 -0.525791
149 P 2 4.311190 0.688810
150 O 3 6.689974 -0.689974
151 O 3 6.477074 -0.477074
152 O 3 6.383950 -0.383950
153 P 2 4.322476 0.677524
154 O 3 6.623889 -0.623889
155 O 3 6.472643 -0.472643
156 O 3 6.209262 -0.209262
157 O 3 6.462375 -0.462375
158 P 2 4.376599 0.623401
159 O 3 6.583491 -0.583491
160 O 3 6.297933 -0.297933
161 O 3 6.543449 -0.543449
162 P 2 4.225804 0.774196
163 O 3 6.574128 -0.574128
164 O 3 6.616864 -0.616864
165 O 3 6.323175 -0.323175
166 O 3 6.491106 -0.491106
167 P 2 4.020944 0.979056
168 O 3 6.486254 -0.486254
169 O 3 6.370167 -0.370167
170 O 3 6.331415 -0.331415
171 P 2 4.191534 0.808466
172 O 3 6.586765 -0.586765
173 O 3 6.702681 -0.702681
174 O 3 6.417635 -0.417635
175 O 3 6.641460 -0.641460
176 P 2 4.191669 0.808331
177 O 3 6.692341 -0.692341
178 O 3 6.501043 -0.501043
179 O 3 6.448418 -0.448418
180 P 2 4.153751 0.846249
181 O 3 6.336754 -0.336754
182 O 3 6.612712 -0.612712
183 O 3 6.289029 -0.289029
184 O 3 6.555315 -0.555315
185 P 2 4.259207 0.740793
186 O 3 6.607166 -0.607166
187 O 3 6.279571 -0.279571
188 O 3 6.316859 -0.316859
189 P 2 4.308635 0.691365
190 O 3 6.437365 -0.437365
191 O 3 6.461210 -0.461210
192 O 3 6.289064 -0.289064
193 O 3 6.534523 -0.534523
194 P 2 4.155608 0.844392
195 O 3 6.473189 -0.473189
196 O 3 6.530677 -0.530677
197 O 3 6.577075 -0.577075
198 P 2 4.309999 0.690001
199 O 3 6.336521 -0.336521
200 O 3 6.548105 -0.548105
201 O 3 6.292886 -0.292886
202 O 3 6.387492 -0.387492
203 P 2 4.344252 0.655748
204 O 3 6.256746 -0.256746
205 O 3 6.497822 -0.497822
206 O 3 6.474715 -0.474715
207 P 2 4.282582 0.717418
208 O 3 6.370599 -0.370599
209 O 3 6.605427 -0.605427
210 O 3 6.249343 -0.249343
211 O 3 6.440925 -0.440925
212 P 2 4.333637 0.666363
213 O 3 6.544011 -0.544011
214 O 3 6.399852 -0.399852
215 O 3 6.530465 -0.530465
216 P 2 4.297462 0.702538
217 O 3 6.491949 -0.491949
218 O 3 6.475180 -0.475180
219 O 3 6.280642 -0.280642
220 O 3 6.259657 -0.259657
221 P 2 4.358233 0.641767
222 O 3 6.585631 -0.585631
223 O 3 6.337140 -0.337140
224 O 3 6.526033 -0.526033
225 P 2 4.740847 0.259153
226 S 4 6.111786 -0.111786
227 P 2 4.635522 0.364478
228 S 4 6.437142 -0.437142
229 S 4 6.323764 -0.323764
230 S 4 6.629441 -0.629441
231 S 4 6.569365 -0.569365
232 S 4 6.226240 -0.226240
233 S 4 6.259943 -0.259943
234 P 2 4.688031 0.311969
235 S 4 6.209444 -0.209444
236 P 2 4.749052 0.250948
237 S 4 6.217097 -0.217097
238 S 4 6.330189 -0.330189
239 S 4 6.007895 -0.007895
240 S 4 6.368973 -0.368973
241 S 4 6.310211 -0.310211
242 S 4 6.349317 -0.349317
243 P 2 4.674430 0.325570
244 S 4 5.991715 0.008285
245 P 2 4.680493 0.319507
246 S 4 6.561185 -0.561185
247 S 4 6.638886 -0.638886
248 S 4 6.292536 -0.292536
249 S 4 6.523672 -0.523672
250 S 4 6.461572 -0.461572
251 S 4 6.264235 -0.264235
252 P 2 4.741217 0.258783
253 S 4 6.221356 -0.221356
254 P 2 4.611982 0.388018
255 S 4 6.416241 -0.416241
256 S 4 6.095504 -0.095504
257 S 4 6.614195 -0.614195
258 S 4 6.462317 -0.462317
259 S 4 6.262833 -0.262833
260 S 4 6.174966 -0.174966
261 P 2 4.748634 0.251366
262 S 4 6.336174 -0.336174
263 P 2 4.765997 0.234003
264 S 4 6.129692 -0.129692
265 S 4 6.348662 -0.348662
266 S 4 6.271736 -0.271736
267 S 4 6.331552 -0.331552
268 S 4 6.236196 -0.236196
269 S 4 6.052361 -0.052361
270 P 2 4.691836 0.308164
271 S 4 6.144510 -0.144510
272 P 2 4.676444 0.323556
273 S 4 6.284495 -0.284495
274 S 4 6.247724 -0.247724
275 S 4 6.142368 -0.142368
276 S 4 6.517363 -0.517363
277 S 4 6.415886 -0.415886
278 S 4 6.519394 -0.519394
279 P 2 4.736409 0.263591
280 S 4 6.216675 -0.216675
281 P 2 4.665950 0.334050
282 S 4 6.466269 -0.466269
283 S 4 6.570075 -0.570075
284 S 4 6.386958 -0.386958
285 S 4 6.566957 -0.566957
286 S 4 6.419446 -0.419446
287 S 4 6.360643 -0.360643
288 P 2 4.758720 0.241280
289 S 4 6.178827 -0.178827
290 P 2 4.815482 0.184518
291 S 4 6.176854 -0.176854
292 S 4 6.555755 -0.555755
293 S 4 6.005655 -0.005655
294 S 4 6.123427 -0.123427
295 S 4 6.112258 -0.112258
296 S 4 6.301047 -0.301047
297 P 2 4.718119 0.281881
298 S 4 6.182043 -0.182043
299 P 2 4.691405 0.308595
300 S 4 6.504734 -0.504734
301 S 4 6.405874 -0.405874
302 S 4 6.540969 -0.540969
303 S 4 6.440967 -0.440967
304 S 4 6.294811 -0.294811
305 S 4 6.411966 -0.411966
306 P 2 4.717282 0.282718
307 S 4 6.139450 -0.139450
308 P 2 4.703359 0.296641
309 S 4 6.341461 -0.341461
310 S 4 6.588067 -0.588067
311 S 4 6.410020 -0.410020
312 S 4 6.516778 -0.516778
313 S 4 6.404771 -0.404771
314 S 4 6.128560 -0.128560
315 P 2 4.619266 0.380734
316 S 4 6.391039 -0.391039
317 P 2 4.599606 0.400394
318 S 4 6.423166 -0.423166
319 S 4 6.423892 -0.423892
320 S 4 6.403595 -0.403595
321 S 4 6.361986 -0.361986
322 S 4 6.406300 -0.406300
323 S 4 6.426752 -0.426752
324 P 2 4.724376 0.275624
325 S 4 6.216635 -0.216635
326 P 2 4.568836 0.431164
327 S 4 6.402052 -0.402052
328 S 4 6.529308 -0.529308
329 S 4 6.475102 -0.475102
330 S 4 6.562266 -0.562266
331 S 4 6.363360 -0.363360
332 S 4 6.323331 -0.323331
333 P 2 4.766815 0.233185
334 S 4 6.277423 -0.277423
335 P 2 4.755590 0.244410
336 S 4 6.357157 -0.357157
337 S 4 6.380903 -0.380903
338 S 4 6.458980 -0.458980
339 S 4 6.060508 -0.060508
340 S 4 6.438077 -0.438077
341 S 4 6.381681 -0.381681
342 P 2 4.758298 0.241702
343 S 4 6.148319 -0.148319
344 P 2 4.685507 0.314493
345 S 4 6.371558 -0.371558
346 S 4 6.351040 -0.351040
347 S 4 6.442373 -0.442373
348 S 4 6.300664 -0.300664
349 S 4 6.296813 -0.296813
350 S 4 6.478993 -0.478993
351 P 2 4.645853 0.354147
352 S 4 6.029178 -0.029178
353 P 2 4.690927 0.309073
354 S 4 6.294467 -0.294467
355 S 4 6.595572 -0.595572
356 S 4 6.351257 -0.351257
357 S 4 6.451441 -0.451441
358 S 4 6.353435 -0.353435
359 S 4 6.398324 -0.398324
360 P 2 4.635641 0.364359
361 S 4 6.164241 -0.164241
362 P 2 4.751247 0.248753
363 S 4 6.046236 -0.046236
364 S 4 6.485785 -0.485785
365 S 4 6.669417 -0.669417
366 S 4 6.246944 -0.246944
367 S 4 6.461751 -0.461751
368 S 4 6.322059 -0.322059
369 P 2 4.762591 0.237409
370 S 4 6.274353 -0.274353
371 P 2 4.735536 0.264464
372 S 4 6.350212 -0.350212
373 S 4 6.518502 -0.518502
374 S 4 6.212830 -0.212830
375 S 4 6.364266 -0.364266
376 S 4 6.418040 -0.418040
377 S 4 6.469893 -0.469893
# Total charge 2552.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.416 -0.416
2 Na 1 9.000 9.980 -0.980
3 Na 1 9.000 9.193 -0.193
4 Na 1 9.000 9.264 -0.264
5 Na 1 9.000 9.265 -0.265
6 Na 1 9.000 9.089 -0.089
7 Na 1 9.000 9.288 -0.288
8 Na 1 9.000 8.985 0.015
9 Na 1 9.000 9.170 -0.170
10 Na 1 9.000 8.992 0.008
11 Na 1 9.000 9.533 -0.533
12 Na 1 9.000 10.154 -1.154
13 Na 1 9.000 8.918 0.082
14 Na 1 9.000 9.416 -0.416
15 Na 1 9.000 9.919 -0.919
16 Na 1 9.000 9.071 -0.071
17 Na 1 9.000 9.912 -0.912
18 Na 1 9.000 8.991 0.009
19 Na 1 9.000 9.384 -0.384
20 Na 1 9.000 9.352 -0.352
21 Na 1 9.000 9.545 -0.545
22 Na 1 9.000 9.048 -0.048
23 Na 1 9.000 8.976 0.024
24 Na 1 9.000 9.511 -0.511
25 Na 1 9.000 9.301 -0.301
26 Na 1 9.000 10.473 -1.473
27 Na 1 9.000 9.797 -0.797
28 Na 1 9.000 9.500 -0.500
29 Na 1 9.000 9.039 -0.039
30 Na 1 9.000 9.399 -0.399
31 Na 1 9.000 9.340 -0.340
32 Na 1 9.000 8.998 0.002
33 Na 1 9.000 9.131 -0.131
34 Na 1 9.000 9.142 -0.142
35 Na 1 9.000 9.129 -0.129
36 Na 1 9.000 9.663 -0.663
37 Na 1 9.000 9.327 -0.327
38 Na 1 9.000 9.154 -0.154
39 Na 1 9.000 8.989 0.011
40 Na 1 9.000 9.050 -0.050
41 Na 1 9.000 9.478 -0.478
42 Na 1 9.000 9.173 -0.173
43 Na 1 9.000 8.887 0.113
44 Na 1 9.000 9.408 -0.408
45 Na 1 9.000 9.376 -0.376
46 Na 1 9.000 9.041 -0.041
47 Na 1 9.000 9.021 -0.021
48 Na 1 9.000 9.324 -0.324
49 Na 1 9.000 9.873 -0.873
50 Na 1 9.000 9.139 -0.139
51 Na 1 9.000 9.376 -0.376
52 Na 1 9.000 9.308 -0.308
53 Na 1 9.000 10.358 -1.358
54 Na 1 9.000 9.271 -0.271
55 Na 1 9.000 8.922 0.078
56 Na 1 9.000 9.638 -0.638
57 Na 1 9.000 9.860 -0.860
58 Na 1 9.000 8.992 0.008
59 Na 1 9.000 9.509 -0.509
60 Na 1 9.000 8.964 0.036
61 Na 1 9.000 8.824 0.176
62 Na 1 9.000 9.530 -0.530
63 Na 1 9.000 9.179 -0.179
64 Na 1 9.000 9.237 -0.237
65 Na 1 9.000 9.738 -0.738
66 Na 1 9.000 9.214 -0.214
67 Na 1 9.000 9.186 -0.186
68 Na 1 9.000 9.962 -0.962
69 Na 1 9.000 9.428 -0.428
70 Na 1 9.000 9.286 -0.286
71 Na 1 9.000 8.776 0.224
72 Na 1 9.000 9.176 -0.176
73 Na 1 9.000 9.241 -0.241
74 Na 1 9.000 9.232 -0.232
75 Na 1 9.000 9.380 -0.380
76 Na 1 9.000 9.167 -0.167
77 Na 1 9.000 9.280 -0.280
78 Na 1 9.000 9.409 -0.409
79 Na 1 9.000 9.209 -0.209
80 Na 1 9.000 9.197 -0.197
81 Na 1 9.000 9.425 -0.425
82 Na 1 9.000 9.888 -0.888
83 Na 1 9.000 9.088 -0.088
84 Na 1 9.000 9.044 -0.044
85 Na 1 9.000 8.980 0.020
86 Na 1 9.000 9.151 -0.151
87 Na 1 9.000 9.143 -0.143
88 Na 1 9.000 9.371 -0.371
89 Na 1 9.000 9.591 -0.591
90 Na 1 9.000 9.413 -0.413
91 Na 1 9.000 9.176 -0.176
92 Na 1 9.000 9.407 -0.407
93 Na 1 9.000 9.516 -0.516
94 Na 1 9.000 9.296 -0.296
95 Na 1 9.000 9.241 -0.241
96 Na 1 9.000 9.061 -0.061
97 Na 1 9.000 9.414 -0.414
98 Na 1 9.000 9.051 -0.051
99 Na 1 9.000 9.389 -0.389
100 Na 1 9.000 9.035 -0.035
101 Na 1 9.000 9.195 -0.195
102 Na 1 9.000 8.958 0.042
103 Na 1 9.000 9.846 -0.846
104 Na 1 9.000 8.977 0.023
105 Na 1 9.000 9.439 -0.439
106 Na 1 9.000 9.507 -0.507
107 Na 1 9.000 9.308 -0.308
108 Na 1 9.000 8.987 0.013
109 Na 1 9.000 9.184 -0.184
110 Na 1 9.000 9.532 -0.532
111 Na 1 9.000 9.567 -0.567
112 Na 1 9.000 9.121 -0.121
113 Na 1 9.000 8.985 0.015
114 Na 1 9.000 8.953 0.047
115 Na 1 9.000 9.314 -0.314
116 Na 1 9.000 9.479 -0.479
117 P 2 5.000 3.549 1.451
118 O 3 6.000 6.563 -0.563
119 O 3 6.000 6.525 -0.525
120 O 3 6.000 6.613 -0.613
121 O 3 6.000 6.438 -0.438
122 P 2 5.000 3.452 1.548
123 O 3 6.000 6.504 -0.504
124 O 3 6.000 6.487 -0.487
125 O 3 6.000 6.488 -0.488
126 P 2 5.000 3.503 1.497
127 O 3 6.000 6.531 -0.531
128 O 3 6.000 6.548 -0.548
129 O 3 6.000 6.597 -0.597
130 O 3 6.000 6.597 -0.597
131 P 2 5.000 3.499 1.501
132 O 3 6.000 6.625 -0.625
133 O 3 6.000 6.570 -0.570
134 O 3 6.000 6.601 -0.601
135 P 2 5.000 3.571 1.429
136 O 3 6.000 6.566 -0.566
137 O 3 6.000 6.637 -0.637
138 O 3 6.000 6.560 -0.560
139 O 3 6.000 6.363 -0.363
140 P 2 5.000 3.598 1.402
141 O 3 6.000 6.334 -0.334
142 O 3 6.000 6.379 -0.379
143 O 3 6.000 6.516 -0.516
144 P 2 5.000 3.536 1.464
145 O 3 6.000 6.480 -0.480
146 O 3 6.000 6.419 -0.419
147 O 3 6.000 6.561 -0.561
148 O 3 6.000 6.583 -0.583
149 P 2 5.000 3.584 1.416
150 O 3 6.000 6.641 -0.641
151 O 3 6.000 6.344 -0.344
152 O 3 6.000 6.510 -0.510
153 P 2 5.000 3.454 1.546
154 O 3 6.000 6.431 -0.431
155 O 3 6.000 6.602 -0.602
156 O 3 6.000 6.543 -0.543
157 O 3 6.000 6.454 -0.454
158 P 2 5.000 3.469 1.531
159 O 3 6.000 6.540 -0.540
160 O 3 6.000 6.473 -0.473
161 O 3 6.000 6.424 -0.424
162 P 2 5.000 3.490 1.510
163 O 3 6.000 6.447 -0.447
164 O 3 6.000 6.536 -0.536
165 O 3 6.000 6.622 -0.622
166 O 3 6.000 6.454 -0.454
167 P 2 5.000 3.473 1.527
168 O 3 6.000 6.569 -0.569
169 O 3 6.000 6.468 -0.468
170 O 3 6.000 6.507 -0.507
171 P 2 5.000 3.556 1.444
172 O 3 6.000 6.613 -0.613
173 O 3 6.000 6.410 -0.410
174 O 3 6.000 6.586 -0.586
175 O 3 6.000 6.565 -0.565
176 P 2 5.000 3.647 1.353
177 O 3 6.000 6.566 -0.566
178 O 3 6.000 6.438 -0.438
179 O 3 6.000 6.382 -0.382
180 P 2 5.000 3.502 1.498
181 O 3 6.000 6.646 -0.646
182 O 3 6.000 6.504 -0.504
183 O 3 6.000 6.645 -0.645
184 O 3 6.000 6.562 -0.562
185 P 2 5.000 3.513 1.487
186 O 3 6.000 6.573 -0.573
187 O 3 6.000 6.426 -0.426
188 O 3 6.000 6.423 -0.423
189 P 2 5.000 3.575 1.425
190 O 3 6.000 6.499 -0.499
191 O 3 6.000 6.608 -0.608
192 O 3 6.000 6.595 -0.595
193 O 3 6.000 6.495 -0.495
194 P 2 5.000 3.565 1.435
195 O 3 6.000 6.560 -0.560
196 O 3 6.000 6.458 -0.458
197 O 3 6.000 6.461 -0.461
198 P 2 5.000 3.600 1.400
199 O 3 6.000 6.566 -0.566
200 O 3 6.000 6.467 -0.467
201 O 3 6.000 6.595 -0.595
202 O 3 6.000 6.700 -0.700
203 P 2 5.000 3.560 1.440
204 O 3 6.000 6.787 -0.787
205 O 3 6.000 6.446 -0.446
206 O 3 6.000 6.499 -0.499
207 P 2 5.000 3.533 1.467
208 O 3 6.000 6.615 -0.615
209 O 3 6.000 6.481 -0.481
210 O 3 6.000 6.644 -0.644
211 O 3 6.000 6.529 -0.529
212 P 2 5.000 3.459 1.541
213 O 3 6.000 6.655 -0.655
214 O 3 6.000 6.459 -0.459
215 O 3 6.000 6.342 -0.342
216 P 2 5.000 3.612 1.388
217 O 3 6.000 6.529 -0.529
218 O 3 6.000 6.523 -0.523
219 O 3 6.000 6.559 -0.559
220 O 3 6.000 6.463 -0.463
221 P 2 5.000 3.480 1.520
222 O 3 6.000 6.564 -0.564
223 O 3 6.000 6.468 -0.468
224 O 3 6.000 6.505 -0.505
225 P 2 5.000 4.500 0.500
226 S 4 6.000 5.941 0.059
227 P 2 5.000 4.502 0.498
228 S 4 6.000 5.781 0.219
229 S 4 6.000 5.873 0.127
230 S 4 6.000 5.560 0.440
231 S 4 6.000 5.812 0.188
232 S 4 6.000 5.893 0.107
233 S 4 6.000 5.923 0.077
234 P 2 5.000 4.519 0.481
235 S 4 6.000 5.753 0.247
236 P 2 5.000 4.466 0.534
237 S 4 6.000 5.745 0.255
238 S 4 6.000 5.788 0.212
239 S 4 6.000 5.313 0.687
240 S 4 6.000 5.634 0.366
241 S 4 6.000 5.709 0.291
242 S 4 6.000 5.949 0.051
243 P 2 5.000 4.449 0.551
244 S 4 6.000 5.863 0.137
245 P 2 5.000 4.533 0.467
246 S 4 6.000 5.701 0.299
247 S 4 6.000 5.519 0.481
248 S 4 6.000 5.927 0.073
249 S 4 6.000 5.786 0.214
250 S 4 6.000 5.775 0.225
251 S 4 6.000 5.633 0.367
252 P 2 5.000 4.522 0.478
253 S 4 6.000 5.899 0.101
254 P 2 5.000 4.520 0.480
255 S 4 6.000 5.747 0.253
256 S 4 6.000 6.056 -0.056
257 S 4 6.000 5.670 0.330
258 S 4 6.000 5.778 0.222
259 S 4 6.000 5.932 0.068
260 S 4 6.000 5.859 0.141
261 P 2 5.000 4.496 0.504
262 S 4 6.000 5.608 0.392
263 P 2 5.000 4.464 0.536
264 S 4 6.000 5.676 0.324
265 S 4 6.000 5.771 0.229
266 S 4 6.000 5.888 0.112
267 S 4 6.000 5.992 0.008
268 S 4 6.000 5.916 0.084
269 S 4 6.000 5.943 0.057
270 P 2 5.000 4.475 0.525
271 S 4 6.000 5.966 0.034
272 P 2 5.000 4.512 0.488
273 S 4 6.000 5.713 0.287
274 S 4 6.000 5.891 0.109
275 S 4 6.000 5.943 0.057
276 S 4 6.000 5.756 0.244
277 S 4 6.000 5.871 0.129
278 S 4 6.000 5.822 0.178
279 P 2 5.000 4.484 0.516
280 S 4 6.000 5.728 0.272
281 P 2 5.000 4.464 0.536
282 S 4 6.000 5.713 0.287
283 S 4 6.000 5.702 0.298
284 S 4 6.000 5.699 0.301
285 S 4 6.000 5.690 0.310
286 S 4 6.000 5.777 0.223
287 S 4 6.000 5.843 0.157
288 P 2 5.000 4.363 0.637
289 S 4 6.000 5.880 0.120
290 P 2 5.000 4.558 0.442
291 S 4 6.000 5.716 0.284
292 S 4 6.000 5.630 0.370
293 S 4 6.000 5.950 0.050
294 S 4 6.000 5.906 0.094
295 S 4 6.000 5.830 0.170
296 S 4 6.000 5.734 0.266
297 P 2 5.000 4.353 0.647
298 S 4 6.000 5.712 0.288
299 P 2 5.000 4.491 0.509
300 S 4 6.000 5.649 0.351
301 S 4 6.000 5.479 0.521
302 S 4 6.000 5.575 0.425
303 S 4 6.000 5.817 0.183
304 S 4 6.000 6.021 -0.021
305 S 4 6.000 5.773 0.227
306 P 2 5.000 4.533 0.467
307 S 4 6.000 5.894 0.106
308 P 2 5.000 4.510 0.490
309 S 4 6.000 5.869 0.131
310 S 4 6.000 5.596 0.404
311 S 4 6.000 5.941 0.059
312 S 4 6.000 5.673 0.327
313 S 4 6.000 5.975 0.025
314 S 4 6.000 5.837 0.163
315 P 2 5.000 4.496 0.504
316 S 4 6.000 5.619 0.381
317 P 2 5.000 4.468 0.532
318 S 4 6.000 5.739 0.261
319 S 4 6.000 5.756 0.244
320 S 4 6.000 5.696 0.304
321 S 4 6.000 5.720 0.280
322 S 4 6.000 5.697 0.303
323 S 4 6.000 5.867 0.133
324 P 2 5.000 4.418 0.582
325 S 4 6.000 5.709 0.291
326 P 2 5.000 4.501 0.499
327 S 4 6.000 5.663 0.337
328 S 4 6.000 5.638 0.362
329 S 4 6.000 5.752 0.248
330 S 4 6.000 5.667 0.333
331 S 4 6.000 5.935 0.065
332 S 4 6.000 5.402 0.598
333 P 2 5.000 4.483 0.517
334 S 4 6.000 5.855 0.145
335 P 2 5.000 4.480 0.520
336 S 4 6.000 5.824 0.176
337 S 4 6.000 5.912 0.088
338 S 4 6.000 5.685 0.315
339 S 4 6.000 5.884 0.116
340 S 4 6.000 5.681 0.319
341 S 4 6.000 5.803 0.197
342 P 2 5.000 4.420 0.580
343 S 4 6.000 5.883 0.117
344 P 2 5.000 4.517 0.483
345 S 4 6.000 5.802 0.198
346 S 4 6.000 5.894 0.106
347 S 4 6.000 5.947 0.053
348 S 4 6.000 5.910 0.090
349 S 4 6.000 6.064 -0.064
350 S 4 6.000 5.671 0.329
351 P 2 5.000 4.527 0.473
352 S 4 6.000 5.766 0.234
353 P 2 5.000 4.470 0.530
354 S 4 6.000 5.918 0.082
355 S 4 6.000 5.535 0.465
356 S 4 6.000 5.899 0.101
357 S 4 6.000 5.664 0.336
358 S 4 6.000 5.775 0.225
359 S 4 6.000 5.755 0.245
360 P 2 5.000 4.512 0.488
361 S 4 6.000 5.768 0.232
362 P 2 5.000 4.451 0.549
363 S 4 6.000 5.940 0.060
364 S 4 6.000 5.375 0.625
365 S 4 6.000 5.620 0.380
366 S 4 6.000 5.408 0.592
367 S 4 6.000 5.772 0.228
368 S 4 6.000 5.618 0.382
369 P 2 5.000 4.460 0.540
370 S 4 6.000 5.781 0.219
371 P 2 5.000 4.446 0.554
372 S 4 6.000 5.844 0.156
373 S 4 6.000 5.785 0.215
374 S 4 6.000 5.929 0.071
375 S 4 6.000 5.533 0.467
376 S 4 6.000 5.332 0.668
377 S 4 6.000 5.497 0.503
Total Charge -0.001
!-----------------------------------------------------------------------------!
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.8456590805 312.1543409195
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5074.7732160512 -4762.6188868267
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999883051
Total charge density (r-space): 0.0000116949
Total Rho_soft + Rho0_soft (g-space): -0.0000107008
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -8419.728851145799126
STRESS TENSOR [GPa]
X Y Z
X 2.25455175 -0.70301213 -0.48597721
Y -0.70301213 1.13163650 0.36592785
Z -0.48597721 0.36592785 0.92139261
1/3 Trace(stress tensor): 1.43586029E+00
Det(stress tensor) : 1.57628551E+00
EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
0.64394316 0.87908806 2.78454964
-0.05287121 0.52441052 0.84982248
-0.64697029 0.63026676 -0.42917742
0.76068001 0.57250103 -0.30595506
-------- Informations at step = 3 ------------
Optimization Method = BFGS
Total Energy = -8419.7288511458
Internal Pressure [bar] = 14358.6028634176
Real energy change = -0.9226794476
Predicted change in energy = -0.9362279561
Scaling factor = 0.0779168484
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 243.204
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0445339478
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.1831262332
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0259459026
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = 14258.6028634176
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 4
--------------------------
Step is scaled; Scaling factor = 0.24798
CELL| Volume [angstrom^3]: 8426.282
CELL| Vector a [angstrom]: 20.349 0.000 0.000 |a| = 20.349
CELL| Vector b [angstrom]: 0.000 20.349 0.000 |b| = 20.349
CELL| Vector c [angstrom]: 0.000 0.000 20.349 |c| = 20.349
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
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 11856110 cutoff [a.u.] 250.00
count for grid 2: 6124683 cutoff [a.u.] 83.33
count for grid 3: 5791686 cutoff [a.u.] 27.78
count for grid 4: 2235378 cutoff [a.u.] 9.26
count for grid 5: 597280 cutoff [a.u.] 3.09
total gridlevel count : 26605137
PW_GRID| Information for grid number 1081
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 144 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 250.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -137 137 Points: 275
PW_GRID| Bounds 2 -137 137 Points: 275
PW_GRID| Bounds 3 -137 137 Points: 275
PW_GRID| Volume element (a.u.^3) 0.2734E-02 Volume (a.u.^3) 56863.3727
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 144422.7 144650 144375
PW_GRID| G-Rays 525.2 526 525
PW_GRID| Real Space Points 144422.7 151250 75625
PW_GRID| Information for grid number 1082
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 144 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 83.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -80 79 Points: 160
PW_GRID| Bounds 2 -80 79 Points: 160
PW_GRID| Bounds 3 -80 79 Points: 160
PW_GRID| Volume element (a.u.^3) 0.1388E-01 Volume (a.u.^3) 56863.3727
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 28444.4 28800 28160
PW_GRID| G-Rays 177.8 180 176
PW_GRID| Real Space Points 28444.4 51200 25600
PW_GRID| Information for grid number 1083
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 27.8
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -48 47 Points: 96
PW_GRID| Bounds 2 -48 47 Points: 96
PW_GRID| Bounds 3 -48 47 Points: 96
PW_GRID| Volume element (a.u.^3) 0.6427E-01 Volume (a.u.^3) 56863.3727
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 6144.0 6240 6048
PW_GRID| G-Rays 64.0 65 63
PW_GRID| Real Space Points 6144.0 6144 6144
PW_GRID| Information for grid number 1084
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 9.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -27 26 Points: 54
PW_GRID| Bounds 2 -27 26 Points: 54
PW_GRID| Bounds 3 -27 26 Points: 54
PW_GRID| Volume element (a.u.^3) 0.3611 Volume (a.u.^3) 56863.3727
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 1093.5 1188 1026
PW_GRID| G-Rays 20.2 22 19
PW_GRID| Real Space Points 1093.5 1350 864
PW_GRID| Information for grid number 1085
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 3.1
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -16 15 Points: 32
PW_GRID| Bounds 2 -16 15 Points: 32
PW_GRID| Bounds 3 -16 15 Points: 32
PW_GRID| Volume element (a.u.^3) 1.735 Volume (a.u.^3) 56863.3727
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 227.6 256 192
PW_GRID| G-Rays 7.1 8 6
PW_GRID| Real Space Points 227.6 288 128
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1081
RS_GRID| Bounds 1 -137 137 Points: 275
RS_GRID| Bounds 2 -137 137 Points: 275
RS_GRID| Bounds 3 -137 137 Points: 275
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 28
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 28
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 28
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 124.8 125 124
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 101.8 102 101
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 101.8 102 101
RS_GRID| Information for grid number 1082
RS_GRID| Bounds 1 -80 79 Points: 160
RS_GRID| Bounds 2 -80 79 Points: 160
RS_GRID| Bounds 3 -80 79 Points: 160
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 26
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 26
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 26
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 92.0 92 92
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 78.7 79 78
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 78.7 79 78
RS_GRID| Information for grid number 1083
RS_GRID| Bounds 1 -48 47 Points: 96
RS_GRID| Bounds 2 -48 47 Points: 96
RS_GRID| Bounds 3 -48 47 Points: 96
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 1084
RS_GRID| Bounds 1 -27 26 Points: 54
RS_GRID| Bounds 2 -27 26 Points: 54
RS_GRID| Bounds 3 -27 26 Points: 54
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 1085
RS_GRID| Bounds 1 -16 15 Points: 32
RS_GRID| Bounds 2 -16 15 Points: 32
RS_GRID| Bounds 3 -16 15 Points: 32
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 198478
Total number of matrix elements: 62070055
Average number of particle pairs: 1379
Maximum number of particle pairs: 1714
Average number of matrix element: 431043
Maximum number of matrix elements: 477510
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 71176
Percentage non-zero blocks: 99.89
Average number of blocks per CPU: 495
Maximum number of blocks per CPU: 616
Average number of matrix elements per CPU: 160118
Maximum number of matrix elements per CPU: 180582
Number of electrons: 2552
Number of occupied orbitals: 1276
Number of molecular orbitals: 1276
Number of orbital functions: 6786
Number of independent orbital functions: 6786
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
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6881270163 312.3118729837
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5020.9600113009 -4708.6481491077
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999892096
Total charge density (r-space): 0.0000107904
Total Rho_soft + Rho0_soft (g-space): -0.0000115890
1 OT CG 0.80E-01 5.7 0.00092609 -8420.4312948334 -8.42E+03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6497018614 312.3502981386
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5018.1588169825 -4705.8085296605
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999891834
Total charge density (r-space): 0.0000108166
Total Rho_soft + Rho0_soft (g-space): -0.0000115625
2 OT LS 0.65E-01 3.9 -8420.6625690734
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6575376577 312.3424623423
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5018.5393050913 -4706.1968535590
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999891900
Total charge density (r-space): 0.0000108100
Total Rho_soft + Rho0_soft (g-space): -0.0000115691
3 OT CG 0.65E-01 5.9 0.00115084 -8420.6745310671 -2.43E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6247458682 312.3752541318
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5017.4878549831 -4705.1126116954
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999891558
Total charge density (r-space): 0.0000108442
Total Rho_soft + Rho0_soft (g-space): -0.0000115347
4 OT LS 0.31E-01 4.3 -8420.6369893005
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6466664775 312.3533335225
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5017.2534228858 -4704.9001001847
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999891786
Total charge density (r-space): 0.0000108214
Total Rho_soft + Rho0_soft (g-space): -0.0000115577
5 OT CG 0.31E-01 5.8 0.00087379 -8420.8541323065 -1.80E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6465996981 312.3534003019
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5017.1606447138 -4704.8072552336
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999891783
Total charge density (r-space): 0.0000108217
Total Rho_soft + Rho0_soft (g-space): -0.0000115575
6 OT LS 0.31E-01 4.4 -8420.9584352673
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6465812116 312.3534187884
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5017.1638823405 -4704.8104743738
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999891783
Total charge density (r-space): 0.0000108217
Total Rho_soft + Rho0_soft (g-space): -0.0000115574
7 OT CG 0.31E-01 5.7 0.00061241 -8420.9584457793 -1.04E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6420877875 312.3579122125
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5016.8708853000 -4704.5129839052
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999891823
Total charge density (r-space): 0.0000108177
Total Rho_soft + Rho0_soft (g-space): -0.0000115614
8 OT LS 0.25E-01 4.4 -8420.9959749400
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6433951693 312.3566048307
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5016.8984270483 -4704.5418330358
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999891819
Total charge density (r-space): 0.0000108181
Total Rho_soft + Rho0_soft (g-space): -0.0000115610
9 OT CG 0.25E-01 5.9 0.00041380 -8420.9988046006 -4.04E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6387830881 312.3612169119
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5016.1929418717 -4703.8317357735
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999891863
Total charge density (r-space): 0.0000108137
Total Rho_soft + Rho0_soft (g-space): -0.0000115654
10 OT LS 0.32E-01 4.4 -8421.0212076911
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6374514700 312.3625485300
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5016.0145283346 -4703.6519906172
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999891873
Total charge density (r-space): 0.0000108127
Total Rho_soft + Rho0_soft (g-space): -0.0000115664
11 OT CG 0.32E-01 6.0 0.00030929 -8421.0223043125 -2.35E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6360042996 312.3639957004
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5014.9301146133 -4702.5661297238
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999891891
Total charge density (r-space): 0.0000108109
Total Rho_soft + Rho0_soft (g-space): -0.0000115682
12 OT LS 0.36E-01 4.5 -8421.0369066396
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6358124600 312.3641875400
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5014.7974327060 -4702.4332559767
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999891893
Total charge density (r-space): 0.0000108107
Total Rho_soft + Rho0_soft (g-space): -0.0000115684
13 OT CG 0.36E-01 6.0 0.00024858 -8421.0370937250 -1.48E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6400029429 312.3599970571
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5013.7693317864 -4701.4093455449
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999891843
Total charge density (r-space): 0.0000108157
Total Rho_soft + Rho0_soft (g-space): -0.0000115634
14 OT LS 0.34E-01 4.4 -8421.0461685802
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6398121724 312.3601878276
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5013.8164751055 -4701.4562980933
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999891846
Total charge density (r-space): 0.0000108154
Total Rho_soft + Rho0_soft (g-space): -0.0000115637
15 OT CG 0.34E-01 6.0 0.00022767 -8421.0461904636 -9.10E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6449457436 312.3550542564
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5013.0409709076 -4700.6859274783
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999891729
Total charge density (r-space): 0.0000108271
Total Rho_soft + Rho0_soft (g-space): -0.0000115520
16 OT LS 0.34E-01 4.5 -8421.0539144527
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6450110712 312.3549889288
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5013.0314647815 -4700.6764866799
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999891728
Total charge density (r-space): 0.0000108272
Total Rho_soft + Rho0_soft (g-space): -0.0000115519
17 OT CG 0.34E-01 6.0 0.00019742 -8421.0539157010 -7.73E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6454370801 312.3545629199
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5012.6941357566 -4700.3395836814
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999891553
Total charge density (r-space): 0.0000108447
Total Rho_soft + Rho0_soft (g-space): -0.0000115344
18 OT LS 0.36E-01 4.5 -8421.0600298142
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6454672547 312.3545327453
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5012.6763824762 -4700.3218605766
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999891543
Total charge density (r-space): 0.0000108457
Total Rho_soft + Rho0_soft (g-space): -0.0000115334
19 OT CG 0.36E-01 6.1 0.00018756 -8421.0600469481 -6.13E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6408379573 312.3591620427
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5012.7876142786 -4700.4284631058
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999891302
Total charge density (r-space): 0.0000108698
Total Rho_soft + Rho0_soft (g-space): -0.0000115092
20 OT LS 0.38E-01 4.6 -8421.0658884147
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6405806354 312.3594193646
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5012.7952603102 -4700.4358518169
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999891287
Total charge density (r-space): 0.0000108713
Total Rho_soft + Rho0_soft (g-space): -0.0000115078
21 OT CG 0.38E-01 6.1 0.00017165 -8421.0659066927 -5.86E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6337064712 312.3662935288
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5013.4295181150 -4701.0632354823
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999891039
Total charge density (r-space): 0.0000108961
Total Rho_soft + Rho0_soft (g-space): -0.0000114829
22 OT LS 0.40E-01 4.5 -8421.0710134583
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6334261248 312.3665738752
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5013.4571396735 -4701.0905766955
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999891028
Total charge density (r-space): 0.0000108972
Total Rho_soft + Rho0_soft (g-space): -0.0000114818
23 OT CG 0.40E-01 6.1 0.00015716 -8421.0710221462 -5.12E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6266690529 312.3733309471
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5014.3822778343 -4702.0089578043
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999890828
Total charge density (r-space): 0.0000109172
Total Rho_soft + Rho0_soft (g-space): -0.0000114617
24 OT LS 0.35E-01 4.6 -8421.0746533014
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6275529118 312.3724470882
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5014.2574621143 -4701.8850259406
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999890855
Total charge density (r-space): 0.0000109145
Total Rho_soft + Rho0_soft (g-space): -0.0000114644
25 OT CG 0.35E-01 6.2 0.00013864 -8421.0747397288 -3.72E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6219622168 312.3780377832
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5014.9228921524 -4702.5448652939
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999890754
Total charge density (r-space): 0.0000109246
Total Rho_soft + Rho0_soft (g-space): -0.0000114543
26 OT LS 0.37E-01 4.6 -8421.0778029490
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6216157986 312.3783842014
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5014.9649601659 -4702.5865868898
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999890747
Total charge density (r-space): 0.0000109253
Total Rho_soft + Rho0_soft (g-space): -0.0000114536
27 OT CG 0.37E-01 6.3 0.00012305 -8421.0778137343 -3.07E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6157486464 312.3842513536
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5015.3529554216 -4702.9687149993
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999890688
Total charge density (r-space): 0.0000109312
Total Rho_soft + Rho0_soft (g-space): -0.0000114476
28 OT LS 0.34E-01 4.6 -8421.0800492345
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6161700207 312.3838299793
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5015.3247188432 -4702.9408997947
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999890692
Total charge density (r-space): 0.0000109308
Total Rho_soft + Rho0_soft (g-space): -0.0000114481
29 OT CG 0.34E-01 6.3 0.00010833 -8421.0800623318 -2.25E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6127388305 312.3872611695
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5015.4555160952 -4703.0682658607
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999890650
Total charge density (r-space): 0.0000109350
Total Rho_soft + Rho0_soft (g-space): -0.0000114438
30 OT LS 0.36E-01 4.7 -8421.0818821649
Leaving inner SCF loop after reaching 30 steps.
Electronic density on regular grids: -2239.6127388305 312.3872611695
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5015.4555160952 -4703.0682658607
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999890650
Total charge density (r-space): 0.0000109350
Total Rho_soft + Rho0_soft (g-space): -0.0000114438
Overlap energy of the core charge distribution: 0.00000073923650
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5301.15654710322542
Hartree energy: 6239.84690508496806
Exchange-correlation energy: -1087.61066510020351
GAPW| Exc from hard and soft atomic rho1: -400.00091424982975
GAPW| local Eh = 1 center integrals: 48.69725677811009
Total energy: -8421.08188216489907
outer SCF iter = 1 RMS gradient = 0.11E-03 energy = -8421.0818821649
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6125768485 312.3874231515
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5015.4618780906 -4703.0744658743
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999890648
Total charge density (r-space): 0.0000109352
Total Rho_soft + Rho0_soft (g-space): -0.0000114436
1 OT CG 0.80E-01 13.5 0.00009235 -8421.0818858228 -1.82E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6203261895 312.3796738105
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5015.3824308510 -4703.0027679785
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999890620
Total charge density (r-space): 0.0000109380
Total Rho_soft + Rho0_soft (g-space): -0.0000114409
2 OT LS 0.23E-01 4.3 -8421.0776389606
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6149472692 312.3850527308
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5015.4371445070 -4703.0521027121
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999890641
Total charge density (r-space): 0.0000109359
Total Rho_soft + Rho0_soft (g-space): -0.0000114429
3 OT CG 0.23E-01 5.9 0.00006422 -8421.0827451499 -8.59E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6176589860 312.3823410140
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5015.3936498325 -4703.0113197551
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999890635
Total charge density (r-space): 0.0000109365
Total Rho_soft + Rho0_soft (g-space): -0.0000114424
4 OT LS 0.52E-01 4.3 -8421.0833905440
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6210024159 312.3789975841
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5015.3406517978 -4702.9616651509
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999890628
Total charge density (r-space): 0.0000109372
Total Rho_soft + Rho0_soft (g-space): -0.0000114417
5 OT CG 0.52E-01 5.9 0.00006479 -8421.0836748978 -9.30E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6262777229 312.3737222771
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5015.1653266581 -4702.7916153171
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999890639
Total charge density (r-space): 0.0000109361
Total Rho_soft + Rho0_soft (g-space): -0.0000114429
6 OT LS 0.51E-01 4.3 -8421.0846107792
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6262202065 312.3737797935
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5015.1672108819 -4702.7934420245
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999890639
Total charge density (r-space): 0.0000109361
Total Rho_soft + Rho0_soft (g-space): -0.0000114428
7 OT CG 0.51E-01 5.9 0.00006600 -8421.0846108961 -9.36E-04
Trace(PS): 2552.0000000001
Electronic density on regular grids: -2239.6273125918 312.3726874082
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5014.9844901168 -4702.6118136399
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999890688
Total charge density (r-space): 0.0000109312
Total Rho_soft + Rho0_soft (g-space): -0.0000114478
8 OT LS 0.52E-01 4.3 -8421.0855848692
Trace(PS): 2552.0000000001
Electronic density on regular grids: -2239.6273159849 312.3726840151
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5014.9839183629 -4702.6112452790
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999890688
Total charge density (r-space): 0.0000109312
Total Rho_soft + Rho0_soft (g-space): -0.0000114478
9 OT CG 0.52E-01 5.8 0.00006748 -8421.0855848764 -9.74E-04
Trace(PS): 2552.0000000011
Electronic density on regular grids: -2239.6238415676 312.3761584324
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5014.9280533411 -4702.5519058324
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999890763
Total charge density (r-space): 0.0000109237
Total Rho_soft + Rho0_soft (g-space): -0.0000114552
10 OT LS 0.43E-01 4.3 -8421.0863923586
Trace(PS): 2552.0000000007
Electronic density on regular grids: -2239.6244444673 312.3755555327
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5014.9369201589 -4702.5613755514
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999890749
Total charge density (r-space): 0.0000109251
Total Rho_soft + Rho0_soft (g-space): -0.0000114538
11 OT CG 0.43E-01 5.8 0.00006377 -8421.0864284029 -8.44E-04
Trace(PS): 2552.0000000040
Electronic density on regular grids: -2239.6198303730 312.3801696270
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5015.0801670197 -4702.7000083116
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999890811
Total charge density (r-space): 0.0000109189
Total Rho_soft + Rho0_soft (g-space): -0.0000114600
12 OT LS 0.45E-01 4.3 -8421.0872250944
Trace(PS): 2552.0000000043
Electronic density on regular grids: -2239.6195475014 312.3804524986
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5015.0890292130 -4702.7085876328
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999890816
Total charge density (r-space): 0.0000109184
Total Rho_soft + Rho0_soft (g-space): -0.0000114605
13 OT CG 0.45E-01 5.9 0.00006000 -8421.0872277299 -7.99E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6154803394 312.3845196606
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5015.4168276582 -4703.0323189216
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999890760
Total charge density (r-space): 0.0000109240
Total Rho_soft + Rho0_soft (g-space): -0.0000114548
14 OT LS 0.47E-01 4.3 -8421.0879525203
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6153783683 312.3846216317
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5015.4249664794 -4703.0403557718
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999890759
Total charge density (r-space): 0.0000109241
Total Rho_soft + Rho0_soft (g-space): -0.0000114548
15 OT CG 0.47E-01 6.1 0.00005683 -8421.0879529301 -7.25E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6134892709 312.3865107291
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5015.8255396955 -4703.4390398960
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999890704
Total charge density (r-space): 0.0000109296
Total Rho_soft + Rho0_soft (g-space): -0.0000114492
16 OT LS 0.46E-01 4.3 -8421.0885917187
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6135237131 312.3864762869
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5015.8184976320 -4703.4320322746
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999890705
Total charge density (r-space): 0.0000109295
Total Rho_soft + Rho0_soft (g-space): -0.0000114493
17 OT CG 0.46E-01 6.4 0.00005609 -8421.0885919349 -6.39E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6134249145 312.3865750855
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5016.1560824123 -4703.7695182647
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999890622
Total charge density (r-space): 0.0000109378
Total Rho_soft + Rho0_soft (g-space): -0.0000114410
18 OT LS 0.47E-01 4.7 -8421.0892265005
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6134209925 312.3865790075
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5016.1629087548 -4703.7763406853
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999890620
Total charge density (r-space): 0.0000109380
Total Rho_soft + Rho0_soft (g-space): -0.0000114408
19 OT CG 0.47E-01 6.4 0.00005353 -8421.0892267351 -6.35E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6138251517 312.3861748483
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5016.3088046406 -4703.9226407395
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999890529
Total charge density (r-space): 0.0000109471
Total Rho_soft + Rho0_soft (g-space): -0.0000114317
20 OT LS 0.47E-01 4.8 -8421.0898040158
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6138246737 312.3861753263
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5016.3085736640 -4703.9224092849
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999890529
Total charge density (r-space): 0.0000109471
Total Rho_soft + Rho0_soft (g-space): -0.0000114317
21 OT CG 0.47E-01 6.4 0.00005311 -8421.0898040166 -5.77E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6134922373 312.3865077627
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5016.2797482700 -4703.8932514639
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999890435
Total charge density (r-space): 0.0000109565
Total Rho_soft + Rho0_soft (g-space): -0.0000114223
22 OT LS 0.49E-01 4.8 -8421.0903975143
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6134723284 312.3865276716
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5016.2785940147 -4703.8920773001
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999890430
Total charge density (r-space): 0.0000109570
Total Rho_soft + Rho0_soft (g-space): -0.0000114219
23 OT CG 0.49E-01 6.5 0.00005311 -8421.0903986832 -5.95E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6120144685 312.3879855315
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5016.1667365530 -4703.7787619880
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999890335
Total charge density (r-space): 0.0000109665
Total Rho_soft + Rho0_soft (g-space): -0.0000114123
24 OT LS 0.42E-01 4.8 -8421.0908984680
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6122285531 312.3877714469
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5016.1816533250 -4703.7938928433
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999890348
Total charge density (r-space): 0.0000109652
Total Rho_soft + Rho0_soft (g-space): -0.0000114136
25 OT CG 0.42E-01 6.5 0.00004747 -8421.0909115733 -5.13E-04
*** SCF run converged in 25 steps ***
Electronic density on regular grids: -2239.6122285531 312.3877714469
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5016.1816533250 -4703.7938928433
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999890348
Total charge density (r-space): 0.0000109652
Total Rho_soft + Rho0_soft (g-space): -0.0000114136
Overlap energy of the core charge distribution: 0.00000073923650
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5301.07900131877523
Hartree energy: 6239.90339196166587
Exchange-correlation energy: -1087.60719843927927
GAPW| Exc from hard and soft atomic rho1: -399.99641625967786
GAPW| local Eh = 1 center integrals: 48.70132162643365
Total energy: -8421.09091157325201
outer SCF iter = 2 RMS gradient = 0.47E-04 energy = -8421.0909115733
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6109207432 312.3890792568
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5016.1118332040 -4703.7227649179
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999890292
Total charge density (r-space): 0.0000109708
Total Rho_soft + Rho0_soft (g-space): -0.0000114081
1 OT CG 0.80E-01 15.1 0.00003842 -8421.0913245216 -4.13E-04
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -2239.6109207432 312.3890792568
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5016.1118332040 -4703.7227649179
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999890292
Total charge density (r-space): 0.0000109708
Total Rho_soft + Rho0_soft (g-space): -0.0000114081
Overlap energy of the core charge distribution: 0.00000073923650
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5301.08707011590832
Hartree energy: 6239.90093017175423
Exchange-correlation energy: -1087.60613618322168
GAPW| Exc from hard and soft atomic rho1: -399.99897581907436
GAPW| local Eh = 1 center integrals: 48.69679897416424
Total energy: -8421.09132452164158
outer SCF iter = 3 RMS gradient = 0.38E-04 energy = -8421.0913245216
outer SCF loop converged in 3 iterations or 56 steps
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.352476 0.647524
2 Na 1 8.580576 0.419424
3 Na 1 8.325956 0.674044
4 Na 1 8.724921 0.275079
5 Na 1 8.474277 0.525723
6 Na 1 8.529772 0.470228
7 Na 1 8.601744 0.398256
8 Na 1 8.595225 0.404775
9 Na 1 8.692345 0.307655
10 Na 1 8.652176 0.347824
11 Na 1 8.278650 0.721350
12 Na 1 8.288874 0.711126
13 Na 1 8.718153 0.281847
14 Na 1 8.262114 0.737886
15 Na 1 8.264215 0.735785
16 Na 1 9.094394 -0.094394
17 Na 1 8.521255 0.478745
18 Na 1 8.563686 0.436314
19 Na 1 8.650983 0.349017
20 Na 1 8.339515 0.660485
21 Na 1 8.493477 0.506523
22 Na 1 8.396855 0.603145
23 Na 1 8.638543 0.361457
24 Na 1 8.567442 0.432558
25 Na 1 8.583622 0.416378
26 Na 1 8.481478 0.518522
27 Na 1 8.276829 0.723171
28 Na 1 8.760106 0.239894
29 Na 1 8.443049 0.556951
30 Na 1 8.417659 0.582341
31 Na 1 8.478039 0.521961
32 Na 1 8.478536 0.521464
33 Na 1 8.321564 0.678436
34 Na 1 8.839040 0.160960
35 Na 1 8.407028 0.592972
36 Na 1 8.531800 0.468200
37 Na 1 8.569196 0.430804
38 Na 1 8.631323 0.368677
39 Na 1 8.671266 0.328734
40 Na 1 8.734401 0.265599
41 Na 1 8.237534 0.762466
42 Na 1 8.708282 0.291718
43 Na 1 8.582714 0.417286
44 Na 1 8.594620 0.405380
45 Na 1 8.400338 0.599662
46 Na 1 8.541561 0.458439
47 Na 1 8.933066 0.066934
48 Na 1 8.567707 0.432293
49 Na 1 8.473902 0.526098
50 Na 1 8.553464 0.446536
51 Na 1 8.343975 0.656025
52 Na 1 8.457199 0.542801
53 Na 1 8.470172 0.529828
54 Na 1 8.567408 0.432592
55 Na 1 8.858860 0.141140
56 Na 1 8.553761 0.446239
57 Na 1 8.575731 0.424269
58 Na 1 9.082659 -0.082659
59 Na 1 8.685194 0.314806
60 Na 1 8.461867 0.538133
61 Na 1 8.366832 0.633168
62 Na 1 8.325202 0.674798
63 Na 1 8.474489 0.525511
64 Na 1 8.505577 0.494423
65 Na 1 8.422445 0.577555
66 Na 1 8.468826 0.531174
67 Na 1 8.879345 0.120655
68 Na 1 8.662255 0.337745
69 Na 1 8.481061 0.518939
70 Na 1 8.718771 0.281229
71 Na 1 8.541288 0.458712
72 Na 1 8.538118 0.461882
73 Na 1 8.348987 0.651013
74 Na 1 8.413620 0.586380
75 Na 1 8.482423 0.517577
76 Na 1 8.332051 0.667949
77 Na 1 8.402529 0.597471
78 Na 1 8.305584 0.694416
79 Na 1 8.380468 0.619532
80 Na 1 8.717859 0.282141
81 Na 1 8.538540 0.461460
82 Na 1 8.521571 0.478429
83 Na 1 8.613460 0.386540
84 Na 1 8.432596 0.567404
85 Na 1 9.031838 -0.031838
86 Na 1 8.626956 0.373044
87 Na 1 8.572637 0.427363
88 Na 1 8.409691 0.590309
89 Na 1 8.355364 0.644636
90 Na 1 8.352533 0.647467
91 Na 1 8.681887 0.318113
92 Na 1 8.324122 0.675878
93 Na 1 8.414440 0.585560
94 Na 1 8.549168 0.450832
95 Na 1 8.735901 0.264099
96 Na 1 8.186118 0.813882
97 Na 1 8.760467 0.239533
98 Na 1 8.626129 0.373871
99 Na 1 8.456555 0.543445
100 Na 1 8.813368 0.186632
101 Na 1 8.548509 0.451491
102 Na 1 8.428273 0.571727
103 Na 1 8.330259 0.669741
104 Na 1 9.007601 -0.007601
105 Na 1 8.519680 0.480320
106 Na 1 8.263996 0.736004
107 Na 1 8.697988 0.302012
108 Na 1 8.380628 0.619372
109 Na 1 8.368270 0.631730
110 Na 1 8.315495 0.684505
111 Na 1 8.436974 0.563026
112 Na 1 8.720931 0.279069
113 Na 1 8.589135 0.410865
114 Na 1 8.648251 0.351749
115 Na 1 8.646438 0.353562
116 Na 1 8.404881 0.595119
117 P 2 4.191228 0.808772
118 O 3 6.476071 -0.476071
119 O 3 6.442508 -0.442508
120 O 3 6.318411 -0.318411
121 O 3 6.762523 -0.762523
122 P 2 4.215248 0.784752
123 O 3 6.736745 -0.736745
124 O 3 6.463430 -0.463430
125 O 3 6.734715 -0.734715
126 P 2 4.280472 0.719528
127 O 3 6.450573 -0.450573
128 O 3 6.579694 -0.579694
129 O 3 6.348359 -0.348359
130 O 3 6.345860 -0.345860
131 P 2 4.232044 0.767956
132 O 3 6.530023 -0.530023
133 O 3 6.286650 -0.286650
134 O 3 6.257163 -0.257163
135 P 2 4.265576 0.734424
136 O 3 6.518761 -0.518761
137 O 3 6.510567 -0.510567
138 O 3 6.426207 -0.426207
139 O 3 6.532785 -0.532785
140 P 2 4.106869 0.893131
141 O 3 6.621438 -0.621438
142 O 3 6.242118 -0.242118
143 O 3 6.234022 -0.234022
144 P 2 4.256835 0.743165
145 O 3 6.734672 -0.734672
146 O 3 6.534796 -0.534796
147 O 3 6.339855 -0.339855
148 O 3 6.555094 -0.555094
149 P 2 4.293733 0.706267
150 O 3 6.717971 -0.717971
151 O 3 6.459952 -0.459952
152 O 3 6.376274 -0.376274
153 P 2 4.241717 0.758283
154 O 3 6.713892 -0.713892
155 O 3 6.488364 -0.488364
156 O 3 6.227450 -0.227450
157 O 3 6.506176 -0.506176
158 P 2 4.345512 0.654488
159 O 3 6.607067 -0.607067
160 O 3 6.290723 -0.290723
161 O 3 6.579776 -0.579776
162 P 2 4.160427 0.839573
163 O 3 6.634236 -0.634236
164 O 3 6.680621 -0.680621
165 O 3 6.364025 -0.364025
166 O 3 6.541705 -0.541705
167 P 2 3.973723 1.026277
168 O 3 6.519598 -0.519598
169 O 3 6.363643 -0.363643
170 O 3 6.323202 -0.323202
171 P 2 4.133981 0.866019
172 O 3 6.646770 -0.646770
173 O 3 6.751817 -0.751817
174 O 3 6.463099 -0.463099
175 O 3 6.689706 -0.689706
176 P 2 4.181131 0.818869
177 O 3 6.713539 -0.713539
178 O 3 6.499958 -0.499958
179 O 3 6.467308 -0.467308
180 P 2 4.077488 0.922512
181 O 3 6.365836 -0.365836
182 O 3 6.685223 -0.685223
183 O 3 6.338545 -0.338545
184 O 3 6.602209 -0.602209
185 P 2 4.241009 0.758991
186 O 3 6.654304 -0.654304
187 O 3 6.269051 -0.269051
188 O 3 6.316372 -0.316372
189 P 2 4.268483 0.731517
190 O 3 6.472905 -0.472905
191 O 3 6.461380 -0.461380
192 O 3 6.319230 -0.319230
193 O 3 6.555132 -0.555132
194 P 2 4.095477 0.904523
195 O 3 6.502945 -0.502945
196 O 3 6.579060 -0.579060
197 O 3 6.630874 -0.630874
198 P 2 4.258712 0.741288
199 O 3 6.350616 -0.350616
200 O 3 6.579322 -0.579322
201 O 3 6.306974 -0.306974
202 O 3 6.392735 -0.392735
203 P 2 4.315062 0.684938
204 O 3 6.267584 -0.267584
205 O 3 6.515741 -0.515741
206 O 3 6.486958 -0.486958
207 P 2 4.221706 0.778294
208 O 3 6.376867 -0.376867
209 O 3 6.638928 -0.638928
210 O 3 6.273623 -0.273623
211 O 3 6.474046 -0.474046
212 P 2 4.291352 0.708648
213 O 3 6.559842 -0.559842
214 O 3 6.401708 -0.401708
215 O 3 6.539988 -0.539988
216 P 2 4.274354 0.725646
217 O 3 6.522936 -0.522936
218 O 3 6.480684 -0.480684
219 O 3 6.286528 -0.286528
220 O 3 6.269363 -0.269363
221 P 2 4.327872 0.672128
222 O 3 6.615296 -0.615296
223 O 3 6.356532 -0.356532
224 O 3 6.569322 -0.569322
225 P 2 4.743292 0.256708
226 S 4 6.110981 -0.110981
227 P 2 4.650439 0.349561
228 S 4 6.438110 -0.438110
229 S 4 6.323935 -0.323935
230 S 4 6.623076 -0.623076
231 S 4 6.563243 -0.563243
232 S 4 6.234071 -0.234071
233 S 4 6.252792 -0.252792
234 P 2 4.657303 0.342697
235 S 4 6.241563 -0.241563
236 P 2 4.742148 0.257852
237 S 4 6.242690 -0.242690
238 S 4 6.349769 -0.349769
239 S 4 6.011812 -0.011812
240 S 4 6.377620 -0.377620
241 S 4 6.332336 -0.332336
242 S 4 6.365019 -0.365019
243 P 2 4.673722 0.326278
244 S 4 6.020232 -0.020232
245 P 2 4.689886 0.310114
246 S 4 6.573279 -0.573279
247 S 4 6.638655 -0.638655
248 S 4 6.288282 -0.288282
249 S 4 6.533508 -0.533508
250 S 4 6.476417 -0.476417
251 S 4 6.262144 -0.262144
252 P 2 4.738387 0.261613
253 S 4 6.234388 -0.234388
254 P 2 4.629141 0.370859
255 S 4 6.422312 -0.422312
256 S 4 6.117496 -0.117496
257 S 4 6.599688 -0.599688
258 S 4 6.472853 -0.472853
259 S 4 6.273398 -0.273398
260 S 4 6.190226 -0.190226
261 P 2 4.737382 0.262618
262 S 4 6.362055 -0.362055
263 P 2 4.763913 0.236087
264 S 4 6.141445 -0.141445
265 S 4 6.368568 -0.368568
266 S 4 6.271552 -0.271552
267 S 4 6.325591 -0.325591
268 S 4 6.239253 -0.239253
269 S 4 6.065263 -0.065263
270 P 2 4.678670 0.321330
271 S 4 6.149572 -0.149572
272 P 2 4.680580 0.319420
273 S 4 6.308599 -0.308599
274 S 4 6.281351 -0.281351
275 S 4 6.174717 -0.174717
276 S 4 6.517118 -0.517118
277 S 4 6.437818 -0.437818
278 S 4 6.545378 -0.545378
279 P 2 4.730299 0.269701
280 S 4 6.242718 -0.242718
281 P 2 4.663572 0.336428
282 S 4 6.480170 -0.480170
283 S 4 6.554955 -0.554955
284 S 4 6.369798 -0.369798
285 S 4 6.591295 -0.591295
286 S 4 6.420116 -0.420116
287 S 4 6.377047 -0.377047
288 P 2 4.763451 0.236549
289 S 4 6.187788 -0.187788
290 P 2 4.811278 0.188722
291 S 4 6.186791 -0.186791
292 S 4 6.554209 -0.554209
293 S 4 6.008891 -0.008891
294 S 4 6.148510 -0.148510
295 S 4 6.110857 -0.110857
296 S 4 6.319821 -0.319821
297 P 2 4.728445 0.271555
298 S 4 6.187458 -0.187458
299 P 2 4.688467 0.311533
300 S 4 6.502560 -0.502560
301 S 4 6.408028 -0.408028
302 S 4 6.573799 -0.573799
303 S 4 6.433624 -0.433624
304 S 4 6.299155 -0.299155
305 S 4 6.422737 -0.422737
306 P 2 4.701507 0.298493
307 S 4 6.160099 -0.160099
308 P 2 4.714672 0.285328
309 S 4 6.364900 -0.364900
310 S 4 6.583205 -0.583205
311 S 4 6.409203 -0.409203
312 S 4 6.527576 -0.527576
313 S 4 6.407298 -0.407298
314 S 4 6.130943 -0.130943
315 P 2 4.610382 0.389618
316 S 4 6.397355 -0.397355
317 P 2 4.585358 0.414642
318 S 4 6.433252 -0.433252
319 S 4 6.448613 -0.448613
320 S 4 6.441090 -0.441090
321 S 4 6.372005 -0.372005
322 S 4 6.417311 -0.417311
323 S 4 6.430374 -0.430374
324 P 2 4.706602 0.293398
325 S 4 6.240522 -0.240522
326 P 2 4.562103 0.437897
327 S 4 6.415126 -0.415126
328 S 4 6.543308 -0.543308
329 S 4 6.480706 -0.480706
330 S 4 6.577901 -0.577901
331 S 4 6.378614 -0.378614
332 S 4 6.350864 -0.350864
333 P 2 4.755728 0.244272
334 S 4 6.261280 -0.261280
335 P 2 4.762978 0.237022
336 S 4 6.362778 -0.362778
337 S 4 6.401058 -0.401058
338 S 4 6.462012 -0.462012
339 S 4 6.048542 -0.048542
340 S 4 6.463570 -0.463570
341 S 4 6.402100 -0.402100
342 P 2 4.762799 0.237201
343 S 4 6.150421 -0.150421
344 P 2 4.677641 0.322359
345 S 4 6.366193 -0.366193
346 S 4 6.353882 -0.353882
347 S 4 6.447283 -0.447283
348 S 4 6.307187 -0.307187
349 S 4 6.319373 -0.319373
350 S 4 6.481539 -0.481539
351 P 2 4.626330 0.373670
352 S 4 6.044527 -0.044527
353 P 2 4.718858 0.281142
354 S 4 6.314895 -0.314895
355 S 4 6.616991 -0.616991
356 S 4 6.352122 -0.352122
357 S 4 6.473837 -0.473837
358 S 4 6.383291 -0.383291
359 S 4 6.449715 -0.449715
360 P 2 4.639619 0.360381
361 S 4 6.156664 -0.156664
362 P 2 4.721218 0.278782
363 S 4 6.059753 -0.059753
364 S 4 6.476882 -0.476882
365 S 4 6.673691 -0.673691
366 S 4 6.324146 -0.324146
367 S 4 6.479670 -0.479670
368 S 4 6.337931 -0.337931
369 P 2 4.751884 0.248116
370 S 4 6.287469 -0.287469
371 P 2 4.721582 0.278418
372 S 4 6.361577 -0.361577
373 S 4 6.523367 -0.523367
374 S 4 6.228526 -0.228526
375 S 4 6.381195 -0.381195
376 S 4 6.497909 -0.497909
377 S 4 6.470678 -0.470678
# Total charge 2552.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.453 -0.453
2 Na 1 9.000 9.842 -0.842
3 Na 1 9.000 9.199 -0.199
4 Na 1 9.000 9.329 -0.329
5 Na 1 9.000 9.277 -0.277
6 Na 1 9.000 9.129 -0.129
7 Na 1 9.000 9.347 -0.347
8 Na 1 9.000 9.002 -0.002
9 Na 1 9.000 9.199 -0.199
10 Na 1 9.000 9.001 -0.001
11 Na 1 9.000 9.565 -0.565
12 Na 1 9.000 10.124 -1.124
13 Na 1 9.000 8.933 0.067
14 Na 1 9.000 9.392 -0.392
15 Na 1 9.000 9.905 -0.905
16 Na 1 9.000 9.074 -0.074
17 Na 1 9.000 9.932 -0.932
18 Na 1 9.000 9.004 -0.004
19 Na 1 9.000 9.371 -0.371
20 Na 1 9.000 9.415 -0.415
21 Na 1 9.000 9.532 -0.532
22 Na 1 9.000 9.094 -0.094
23 Na 1 9.000 8.997 0.003
24 Na 1 9.000 9.559 -0.559
25 Na 1 9.000 9.362 -0.362
26 Na 1 9.000 10.499 -1.499
27 Na 1 9.000 9.794 -0.794
28 Na 1 9.000 9.544 -0.544
29 Na 1 9.000 9.089 -0.089
30 Na 1 9.000 9.438 -0.438
31 Na 1 9.000 9.378 -0.378
32 Na 1 9.000 8.998 0.002
33 Na 1 9.000 9.160 -0.160
34 Na 1 9.000 9.137 -0.137
35 Na 1 9.000 9.129 -0.129
36 Na 1 9.000 9.691 -0.691
37 Na 1 9.000 9.399 -0.399
38 Na 1 9.000 9.149 -0.149
39 Na 1 9.000 9.024 -0.024
40 Na 1 9.000 9.087 -0.087
41 Na 1 9.000 9.475 -0.475
42 Na 1 9.000 9.196 -0.196
43 Na 1 9.000 8.935 0.065
44 Na 1 9.000 9.444 -0.444
45 Na 1 9.000 9.438 -0.438
46 Na 1 9.000 9.065 -0.065
47 Na 1 9.000 9.066 -0.066
48 Na 1 9.000 9.372 -0.372
49 Na 1 9.000 9.916 -0.916
50 Na 1 9.000 9.178 -0.178
51 Na 1 9.000 9.412 -0.412
52 Na 1 9.000 9.347 -0.347
53 Na 1 9.000 10.285 -1.285
54 Na 1 9.000 9.317 -0.317
55 Na 1 9.000 8.955 0.045
56 Na 1 9.000 9.630 -0.630
57 Na 1 9.000 9.857 -0.857
58 Na 1 9.000 8.994 0.006
59 Na 1 9.000 9.544 -0.544
60 Na 1 9.000 8.956 0.044
61 Na 1 9.000 8.907 0.093
62 Na 1 9.000 9.519 -0.519
63 Na 1 9.000 9.176 -0.176
64 Na 1 9.000 9.309 -0.309
65 Na 1 9.000 9.838 -0.838
66 Na 1 9.000 9.231 -0.231
67 Na 1 9.000 9.197 -0.197
68 Na 1 9.000 9.999 -0.999
69 Na 1 9.000 9.507 -0.507
70 Na 1 9.000 9.277 -0.277
71 Na 1 9.000 8.828 0.172
72 Na 1 9.000 9.177 -0.177
73 Na 1 9.000 9.271 -0.271
74 Na 1 9.000 9.296 -0.296
75 Na 1 9.000 9.404 -0.404
76 Na 1 9.000 9.171 -0.171
77 Na 1 9.000 9.252 -0.252
78 Na 1 9.000 9.435 -0.435
79 Na 1 9.000 9.203 -0.203
80 Na 1 9.000 9.239 -0.239
81 Na 1 9.000 9.411 -0.411
82 Na 1 9.000 9.847 -0.847
83 Na 1 9.000 9.128 -0.128
84 Na 1 9.000 9.104 -0.104
85 Na 1 9.000 8.994 0.006
86 Na 1 9.000 9.171 -0.171
87 Na 1 9.000 9.160 -0.160
88 Na 1 9.000 9.421 -0.421
89 Na 1 9.000 9.602 -0.602
90 Na 1 9.000 9.394 -0.394
91 Na 1 9.000 9.167 -0.167
92 Na 1 9.000 9.416 -0.416
93 Na 1 9.000 9.525 -0.525
94 Na 1 9.000 9.347 -0.347
95 Na 1 9.000 9.229 -0.229
96 Na 1 9.000 9.059 -0.059
97 Na 1 9.000 9.448 -0.448
98 Na 1 9.000 9.093 -0.093
99 Na 1 9.000 9.383 -0.383
100 Na 1 9.000 9.090 -0.090
101 Na 1 9.000 9.266 -0.266
102 Na 1 9.000 8.966 0.034
103 Na 1 9.000 9.844 -0.844
104 Na 1 9.000 9.009 -0.009
105 Na 1 9.000 9.483 -0.483
106 Na 1 9.000 9.521 -0.521
107 Na 1 9.000 9.329 -0.329
108 Na 1 9.000 9.026 -0.026
109 Na 1 9.000 9.179 -0.179
110 Na 1 9.000 9.570 -0.570
111 Na 1 9.000 9.606 -0.606
112 Na 1 9.000 9.161 -0.161
113 Na 1 9.000 8.994 0.006
114 Na 1 9.000 8.961 0.039
115 Na 1 9.000 9.400 -0.400
116 Na 1 9.000 9.512 -0.512
117 P 2 5.000 3.475 1.525
118 O 3 6.000 6.580 -0.580
119 O 3 6.000 6.498 -0.498
120 O 3 6.000 6.659 -0.659
121 O 3 6.000 6.427 -0.427
122 P 2 5.000 3.389 1.611
123 O 3 6.000 6.482 -0.482
124 O 3 6.000 6.501 -0.501
125 O 3 6.000 6.480 -0.480
126 P 2 5.000 3.447 1.553
127 O 3 6.000 6.510 -0.510
128 O 3 6.000 6.508 -0.508
129 O 3 6.000 6.647 -0.647
130 O 3 6.000 6.610 -0.610
131 P 2 5.000 3.445 1.555
132 O 3 6.000 6.647 -0.647
133 O 3 6.000 6.548 -0.548
134 O 3 6.000 6.583 -0.583
135 P 2 5.000 3.527 1.473
136 O 3 6.000 6.542 -0.542
137 O 3 6.000 6.660 -0.660
138 O 3 6.000 6.590 -0.590
139 O 3 6.000 6.350 -0.350
140 P 2 5.000 3.553 1.447
141 O 3 6.000 6.373 -0.373
142 O 3 6.000 6.367 -0.367
143 O 3 6.000 6.510 -0.510
144 P 2 5.000 3.480 1.520
145 O 3 6.000 6.441 -0.441
146 O 3 6.000 6.413 -0.413
147 O 3 6.000 6.589 -0.589
148 O 3 6.000 6.588 -0.588
149 P 2 5.000 3.568 1.432
150 O 3 6.000 6.634 -0.634
151 O 3 6.000 6.305 -0.305
152 O 3 6.000 6.486 -0.486
153 P 2 5.000 3.376 1.624
154 O 3 6.000 6.399 -0.399
155 O 3 6.000 6.621 -0.621
156 O 3 6.000 6.588 -0.588
157 O 3 6.000 6.449 -0.449
158 P 2 5.000 3.445 1.555
159 O 3 6.000 6.517 -0.517
160 O 3 6.000 6.470 -0.470
161 O 3 6.000 6.401 -0.401
162 P 2 5.000 3.400 1.600
163 O 3 6.000 6.420 -0.420
164 O 3 6.000 6.513 -0.513
165 O 3 6.000 6.684 -0.684
166 O 3 6.000 6.459 -0.459
167 P 2 5.000 3.414 1.586
168 O 3 6.000 6.561 -0.561
169 O 3 6.000 6.461 -0.461
170 O 3 6.000 6.503 -0.503
171 P 2 5.000 3.474 1.526
172 O 3 6.000 6.630 -0.630
173 O 3 6.000 6.413 -0.413
174 O 3 6.000 6.619 -0.619
175 O 3 6.000 6.573 -0.573
176 P 2 5.000 3.611 1.389
177 O 3 6.000 6.536 -0.536
178 O 3 6.000 6.415 -0.415
179 O 3 6.000 6.357 -0.357
180 P 2 5.000 3.427 1.573
181 O 3 6.000 6.684 -0.684
182 O 3 6.000 6.479 -0.479
183 O 3 6.000 6.710 -0.710
184 O 3 6.000 6.579 -0.579
185 P 2 5.000 3.488 1.512
186 O 3 6.000 6.569 -0.569
187 O 3 6.000 6.414 -0.414
188 O 3 6.000 6.423 -0.423
189 P 2 5.000 3.528 1.472
190 O 3 6.000 6.488 -0.488
191 O 3 6.000 6.615 -0.615
192 O 3 6.000 6.645 -0.645
193 O 3 6.000 6.475 -0.475
194 P 2 5.000 3.473 1.527
195 O 3 6.000 6.542 -0.542
196 O 3 6.000 6.462 -0.462
197 O 3 6.000 6.449 -0.449
198 P 2 5.000 3.540 1.460
199 O 3 6.000 6.583 -0.583
200 O 3 6.000 6.437 -0.437
201 O 3 6.000 6.616 -0.616
202 O 3 6.000 6.694 -0.694
203 P 2 5.000 3.534 1.466
204 O 3 6.000 6.802 -0.802
205 O 3 6.000 6.444 -0.444
206 O 3 6.000 6.475 -0.475
207 P 2 5.000 3.483 1.517
208 O 3 6.000 6.622 -0.622
209 O 3 6.000 6.446 -0.446
210 O 3 6.000 6.691 -0.691
211 O 3 6.000 6.533 -0.533
212 P 2 5.000 3.413 1.587
213 O 3 6.000 6.654 -0.654
214 O 3 6.000 6.422 -0.422
215 O 3 6.000 6.310 -0.310
216 P 2 5.000 3.556 1.444
217 O 3 6.000 6.511 -0.511
218 O 3 6.000 6.530 -0.530
219 O 3 6.000 6.583 -0.583
220 O 3 6.000 6.477 -0.477
221 P 2 5.000 3.441 1.559
222 O 3 6.000 6.571 -0.571
223 O 3 6.000 6.493 -0.493
224 O 3 6.000 6.503 -0.503
225 P 2 5.000 4.489 0.511
226 S 4 6.000 5.943 0.057
227 P 2 5.000 4.495 0.505
228 S 4 6.000 5.745 0.255
229 S 4 6.000 5.850 0.150
230 S 4 6.000 5.612 0.388
231 S 4 6.000 5.827 0.173
232 S 4 6.000 5.882 0.118
233 S 4 6.000 5.912 0.088
234 P 2 5.000 4.511 0.489
235 S 4 6.000 5.755 0.245
236 P 2 5.000 4.457 0.543
237 S 4 6.000 5.702 0.298
238 S 4 6.000 5.805 0.195
239 S 4 6.000 5.311 0.689
240 S 4 6.000 5.626 0.374
241 S 4 6.000 5.680 0.320
242 S 4 6.000 5.936 0.064
243 P 2 5.000 4.426 0.574
244 S 4 6.000 5.866 0.134
245 P 2 5.000 4.524 0.476
246 S 4 6.000 5.668 0.332
247 S 4 6.000 5.505 0.495
248 S 4 6.000 5.929 0.071
249 S 4 6.000 5.774 0.226
250 S 4 6.000 5.763 0.237
251 S 4 6.000 5.589 0.411
252 P 2 5.000 4.500 0.500
253 S 4 6.000 5.880 0.120
254 P 2 5.000 4.511 0.489
255 S 4 6.000 5.712 0.288
256 S 4 6.000 6.058 -0.058
257 S 4 6.000 5.694 0.306
258 S 4 6.000 5.768 0.232
259 S 4 6.000 5.913 0.087
260 S 4 6.000 5.854 0.146
261 P 2 5.000 4.481 0.519
262 S 4 6.000 5.587 0.413
263 P 2 5.000 4.449 0.551
264 S 4 6.000 5.712 0.288
265 S 4 6.000 5.741 0.259
266 S 4 6.000 5.848 0.152
267 S 4 6.000 5.963 0.037
268 S 4 6.000 5.877 0.123
269 S 4 6.000 5.939 0.061
270 P 2 5.000 4.464 0.536
271 S 4 6.000 5.983 0.017
272 P 2 5.000 4.494 0.506
273 S 4 6.000 5.740 0.260
274 S 4 6.000 5.887 0.113
275 S 4 6.000 5.924 0.076
276 S 4 6.000 5.768 0.232
277 S 4 6.000 5.835 0.165
278 S 4 6.000 5.816 0.184
279 P 2 5.000 4.477 0.523
280 S 4 6.000 5.731 0.269
281 P 2 5.000 4.456 0.544
282 S 4 6.000 5.675 0.325
283 S 4 6.000 5.699 0.301
284 S 4 6.000 5.658 0.342
285 S 4 6.000 5.669 0.331
286 S 4 6.000 5.756 0.244
287 S 4 6.000 5.852 0.148
288 P 2 5.000 4.351 0.649
289 S 4 6.000 5.892 0.108
290 P 2 5.000 4.553 0.447
291 S 4 6.000 5.668 0.332
292 S 4 6.000 5.622 0.378
293 S 4 6.000 5.951 0.049
294 S 4 6.000 5.918 0.082
295 S 4 6.000 5.791 0.209
296 S 4 6.000 5.725 0.275
297 P 2 5.000 4.337 0.663
298 S 4 6.000 5.692 0.308
299 P 2 5.000 4.496 0.504
300 S 4 6.000 5.624 0.376
301 S 4 6.000 5.474 0.526
302 S 4 6.000 5.570 0.430
303 S 4 6.000 5.801 0.199
304 S 4 6.000 6.015 -0.015
305 S 4 6.000 5.748 0.252
306 P 2 5.000 4.528 0.472
307 S 4 6.000 5.893 0.107
308 P 2 5.000 4.501 0.499
309 S 4 6.000 5.843 0.157
310 S 4 6.000 5.605 0.395
311 S 4 6.000 5.940 0.060
312 S 4 6.000 5.648 0.352
313 S 4 6.000 5.959 0.041
314 S 4 6.000 5.850 0.150
315 P 2 5.000 4.489 0.511
316 S 4 6.000 5.635 0.365
317 P 2 5.000 4.457 0.543
318 S 4 6.000 5.725 0.275
319 S 4 6.000 5.726 0.274
320 S 4 6.000 5.625 0.375
321 S 4 6.000 5.721 0.279
322 S 4 6.000 5.669 0.331
323 S 4 6.000 5.863 0.137
324 P 2 5.000 4.414 0.586
325 S 4 6.000 5.702 0.298
326 P 2 5.000 4.484 0.516
327 S 4 6.000 5.665 0.335
328 S 4 6.000 5.630 0.370
329 S 4 6.000 5.712 0.288
330 S 4 6.000 5.625 0.375
331 S 4 6.000 5.909 0.091
332 S 4 6.000 5.459 0.541
333 P 2 5.000 4.469 0.531
334 S 4 6.000 5.865 0.135
335 P 2 5.000 4.462 0.538
336 S 4 6.000 5.803 0.197
337 S 4 6.000 5.893 0.107
338 S 4 6.000 5.649 0.351
339 S 4 6.000 5.881 0.119
340 S 4 6.000 5.653 0.347
341 S 4 6.000 5.797 0.203
342 P 2 5.000 4.428 0.572
343 S 4 6.000 5.908 0.092
344 P 2 5.000 4.518 0.482
345 S 4 6.000 5.827 0.173
346 S 4 6.000 5.879 0.121
347 S 4 6.000 5.923 0.077
348 S 4 6.000 5.898 0.102
349 S 4 6.000 6.043 -0.043
350 S 4 6.000 5.707 0.293
351 P 2 5.000 4.520 0.480
352 S 4 6.000 5.781 0.219
353 P 2 5.000 4.435 0.565
354 S 4 6.000 5.921 0.079
355 S 4 6.000 5.582 0.418
356 S 4 6.000 5.867 0.133
357 S 4 6.000 5.620 0.380
358 S 4 6.000 5.745 0.255
359 S 4 6.000 5.745 0.255
360 P 2 5.000 4.503 0.497
361 S 4 6.000 5.792 0.208
362 P 2 5.000 4.468 0.532
363 S 4 6.000 5.937 0.063
364 S 4 6.000 5.404 0.596
365 S 4 6.000 5.591 0.409
366 S 4 6.000 5.576 0.424
367 S 4 6.000 5.725 0.275
368 S 4 6.000 5.570 0.430
369 P 2 5.000 4.458 0.542
370 S 4 6.000 5.759 0.241
371 P 2 5.000 4.446 0.554
372 S 4 6.000 5.823 0.177
373 S 4 6.000 5.780 0.220
374 S 4 6.000 5.924 0.076
375 S 4 6.000 5.525 0.475
376 S 4 6.000 5.414 0.586
377 S 4 6.000 5.490 0.510
Total Charge -0.001
!-----------------------------------------------------------------------------!
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.6114692151 312.3885307849
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5016.1800582762 -4703.7915384590
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999890322
Total charge density (r-space): 0.0000109678
Total Rho_soft + Rho0_soft (g-space): -0.0000114110
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -8421.090688918397063
STRESS TENSOR [GPa]
X Y Z
X 0.94207409 -0.46143436 -0.31631050
Y -0.46143436 0.24688659 0.31595566
Z -0.31631050 0.31595566 0.17603070
1/3 Trace(stress tensor): 4.54997125E-01
Det(stress tensor) : -2.30539168E-02
EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
-0.11535785 0.15024962 1.33009960
0.12212347 0.55731982 0.82126760
0.73617864 0.50411231 -0.45156594
-0.66567775 0.65974646 -0.34872300
-------- Informations at step = 4 ------------
Optimization Method = BFGS
Total Energy = -8421.0906889184
Internal Pressure [bar] = 4549.9712522030
Real energy change = -1.3618377726
Predicted change in energy = -1.3246343486
Scaling factor = 0.2479779597
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 321.007
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0854943890
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0900679983
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0187607415
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = 4449.9712522030
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 5
--------------------------
Step is scaled; Scaling factor = 0.39499
CELL| Volume [angstrom^3]: 8349.484
CELL| Vector a [angstrom]: 20.287 0.000 0.000 |a| = 20.287
CELL| Vector b [angstrom]: 0.000 20.287 0.000 |b| = 20.287
CELL| Vector c [angstrom]: 0.000 0.000 20.287 |c| = 20.287
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
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 11856101 cutoff [a.u.] 250.00
count for grid 2: 6124764 cutoff [a.u.] 83.33
count for grid 3: 5791889 cutoff [a.u.] 27.78
count for grid 4: 2235580 cutoff [a.u.] 9.26
count for grid 5: 597316 cutoff [a.u.] 3.09
total gridlevel count : 26605650
PW_GRID| Information for grid number 1314
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 144 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 250.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -137 137 Points: 275
PW_GRID| Bounds 2 -137 137 Points: 275
PW_GRID| Bounds 3 -137 137 Points: 275
PW_GRID| Volume element (a.u.^3) 0.2709E-02 Volume (a.u.^3) 56345.1145
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 144422.7 144650 144375
PW_GRID| G-Rays 525.2 526 525
PW_GRID| Real Space Points 144422.7 151250 75625
PW_GRID| Information for grid number 1315
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 144 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 83.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -80 79 Points: 160
PW_GRID| Bounds 2 -80 79 Points: 160
PW_GRID| Bounds 3 -80 79 Points: 160
PW_GRID| Volume element (a.u.^3) 0.1376E-01 Volume (a.u.^3) 56345.1145
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 28444.4 28800 28160
PW_GRID| G-Rays 177.8 180 176
PW_GRID| Real Space Points 28444.4 51200 25600
PW_GRID| Information for grid number 1316
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 27.8
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -48 47 Points: 96
PW_GRID| Bounds 2 -48 47 Points: 96
PW_GRID| Bounds 3 -48 47 Points: 96
PW_GRID| Volume element (a.u.^3) 0.6369E-01 Volume (a.u.^3) 56345.1145
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 6144.0 6240 6048
PW_GRID| G-Rays 64.0 65 63
PW_GRID| Real Space Points 6144.0 6144 6144
PW_GRID| Information for grid number 1317
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 9.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -27 26 Points: 54
PW_GRID| Bounds 2 -27 26 Points: 54
PW_GRID| Bounds 3 -27 26 Points: 54
PW_GRID| Volume element (a.u.^3) 0.3578 Volume (a.u.^3) 56345.1145
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 1093.5 1188 1026
PW_GRID| G-Rays 20.2 22 19
PW_GRID| Real Space Points 1093.5 1350 864
PW_GRID| Information for grid number 1318
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 3.1
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -16 15 Points: 32
PW_GRID| Bounds 2 -16 15 Points: 32
PW_GRID| Bounds 3 -16 15 Points: 32
PW_GRID| Volume element (a.u.^3) 1.720 Volume (a.u.^3) 56345.1145
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 227.6 256 192
PW_GRID| G-Rays 7.1 8 6
PW_GRID| Real Space Points 227.6 288 128
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1314
RS_GRID| Bounds 1 -137 137 Points: 275
RS_GRID| Bounds 2 -137 137 Points: 275
RS_GRID| Bounds 3 -137 137 Points: 275
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 28
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 28
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 28
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 124.8 125 124
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 101.8 102 101
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 101.8 102 101
RS_GRID| Information for grid number 1315
RS_GRID| Bounds 1 -80 79 Points: 160
RS_GRID| Bounds 2 -80 79 Points: 160
RS_GRID| Bounds 3 -80 79 Points: 160
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 26
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 26
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 26
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 92.0 92 92
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 78.7 79 78
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 78.7 79 78
RS_GRID| Information for grid number 1316
RS_GRID| Bounds 1 -48 47 Points: 96
RS_GRID| Bounds 2 -48 47 Points: 96
RS_GRID| Bounds 3 -48 47 Points: 96
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 1317
RS_GRID| Bounds 1 -27 26 Points: 54
RS_GRID| Bounds 2 -27 26 Points: 54
RS_GRID| Bounds 3 -27 26 Points: 54
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 1318
RS_GRID| Bounds 1 -16 15 Points: 32
RS_GRID| Bounds 2 -16 15 Points: 32
RS_GRID| Bounds 3 -16 15 Points: 32
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 200249
Total number of matrix elements: 62627426
Average number of particle pairs: 1391
Maximum number of particle pairs: 1727
Average number of matrix element: 434913
Maximum number of matrix elements: 482489
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 71180
Percentage non-zero blocks: 99.90
Average number of blocks per CPU: 495
Maximum number of blocks per CPU: 615
Average number of matrix elements per CPU: 160132
Maximum number of matrix elements per CPU: 180098
Number of electrons: 2552
Number of occupied orbitals: 1276
Number of molecular orbitals: 1276
Number of orbital functions: 6786
Number of independent orbital functions: 6786
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
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.7504866702 312.2495133298
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5080.6179855573 -4768.3684836948
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999885327
Total charge density (r-space): 0.0000114673
Total Rho_soft + Rho0_soft (g-space): -0.0000109321
1 OT CG 0.80E-01 7.5 0.00123847 -8421.9546532764 -8.42E+03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.1031166433 312.8968833567
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5034.4973656543 -4721.6004936162
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999886814
Total charge density (r-space): 0.0000113186
Total Rho_soft + Rho0_soft (g-space): -0.0000110744
2 OT LS 0.40E-01 4.5 -8421.9673861693
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.4283155423 312.5716844577
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5056.9632488745 -4744.3915757972
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999886196
Total charge density (r-space): 0.0000113804
Total Rho_soft + Rho0_soft (g-space): -0.0000110158
3 OT CG 0.40E-01 6.4 0.00080652 -8422.2205377190 -2.66E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.2166429072 312.7833570928
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5042.8407864668 -4730.0574407108
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999886631
Total charge density (r-space): 0.0000113369
Total Rho_soft + Rho0_soft (g-space): -0.0000110572
4 OT LS 0.26E-01 4.6 -8422.2728951360
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.2928648671 312.7071351329
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5047.7162722995 -4735.0091485167
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999886499
Total charge density (r-space): 0.0000113501
Total Rho_soft + Rho0_soft (g-space): -0.0000110448
5 OT CG 0.26E-01 6.4 0.00063831 -8422.2942536689 -7.37E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.2200767076 312.7799232924
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5043.6866401361 -4730.9067281816
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999886621
Total charge density (r-space): 0.0000113379
Total Rho_soft + Rho0_soft (g-space): -0.0000110562
6 OT LS 0.35E-01 4.6 -8422.3523940399
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.1948988470 312.8051011530
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5042.3729168194 -4729.5678270011
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999886653
Total charge density (r-space): 0.0000113347
Total Rho_soft + Rho0_soft (g-space): -0.0000110591
7 OT CG 0.35E-01 6.7 0.00059575 -8422.3563267272 -6.21E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.1628261560 312.8371738440
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5042.6296631742 -4729.7925006625
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999886677
Total charge density (r-space): 0.0000113323
Total Rho_soft + Rho0_soft (g-space): -0.0000110611
8 OT LS 0.31E-01 5.0 -8422.4038034795
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.1665242635 312.8334757365
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5042.5807745966 -4729.7473101924
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999886677
Total charge density (r-space): 0.0000113323
Total Rho_soft + Rho0_soft (g-space): -0.0000110612
9 OT CG 0.31E-01 6.6 0.00043148 -8422.4045203495 -4.82E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.1940720991 312.8059279009
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5046.1074680148 -4733.3015514493
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999886646
Total charge density (r-space): 0.0000113354
Total Rho_soft + Rho0_soft (g-space): -0.0000110584
10 OT LS 0.33E-01 5.0 -8422.4309059488
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.1952734063 312.8047265937
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5046.2724102478 -4733.4676949896
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999886644
Total charge density (r-space): 0.0000113356
Total Rho_soft + Rho0_soft (g-space): -0.0000110582
11 OT CG 0.33E-01 6.7 0.00035827 -8422.4309564773 -2.64E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.2355351431 312.7644648569
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5050.2727471577 -4737.5082936376
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999886631
Total charge density (r-space): 0.0000113369
Total Rho_soft + Rho0_soft (g-space): -0.0000110573
12 OT LS 0.28E-01 5.1 -8422.4459102071
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.2295270676 312.7704729324
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5049.6544422860 -4736.8839806902
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999886635
Total charge density (r-space): 0.0000113365
Total Rho_soft + Rho0_soft (g-space): -0.0000110576
13 OT CG 0.28E-01 6.8 0.00023851 -8422.4464063982 -1.54E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.2468307122 312.7531692878
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5051.1405294323 -4738.3873714800
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999886645
Total charge density (r-space): 0.0000113355
Total Rho_soft + Rho0_soft (g-space): -0.0000110588
14 OT LS 0.34E-01 5.1 -8422.4545469629
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.2507628473 312.7492371527
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5051.4900715153 -4738.7408456980
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999886646
Total charge density (r-space): 0.0000113354
Total Rho_soft + Rho0_soft (g-space): -0.0000110589
15 OT CG 0.34E-01 6.7 0.00020818 -8422.4548481105 -8.44E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.2624746051 312.7375253949
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5052.4097193366 -4739.6722052784
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999886634
Total charge density (r-space): 0.0000113366
Total Rho_soft + Rho0_soft (g-space): -0.0000110578
16 OT LS 0.37E-01 5.1 -8422.4616901384
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.2632485394 312.7367514606
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5052.4735602996 -4739.7368201757
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999886633
Total charge density (r-space): 0.0000113367
Total Rho_soft + Rho0_soft (g-space): -0.0000110577
17 OT CG 0.37E-01 6.8 0.00019398 -8422.4617182846 -6.87E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.2676907542 312.7323092458
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5052.7630560802 -4740.0307581774
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999886570
Total charge density (r-space): 0.0000113430
Total Rho_soft + Rho0_soft (g-space): -0.0000110515
18 OT LS 0.36E-01 5.2 -8422.4675413936
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.2675954838 312.7324045162
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5052.7559319309 -4740.0235387575
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999886572
Total charge density (r-space): 0.0000113428
Total Rho_soft + Rho0_soft (g-space): -0.0000110517
19 OT CG 0.36E-01 6.9 0.00018654 -8422.4675446110 -5.83E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.2665983960 312.7334016040
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5052.6083106691 -4739.8749204175
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999886475
Total charge density (r-space): 0.0000113525
Total Rho_soft + Rho0_soft (g-space): -0.0000110420
20 OT LS 0.34E-01 5.2 -8422.4726165093
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.2666671832 312.7333328168
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5052.6152549134 -4739.8819334485
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999886481
Total charge density (r-space): 0.0000113519
Total Rho_soft + Rho0_soft (g-space): -0.0000110426
21 OT CG 0.34E-01 6.9 0.00017572 -8422.4726338014 -5.09E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.2636808532 312.7363191468
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5052.3148293876 -4739.5785216018
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999886390
Total charge density (r-space): 0.0000113610
Total Rho_soft + Rho0_soft (g-space): -0.0000110335
22 OT LS 0.39E-01 5.2 -8422.4777742888
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.2631914808 312.7368085192
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5052.2699885428 -4739.5331913860
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999886375
Total charge density (r-space): 0.0000113625
Total Rho_soft + Rho0_soft (g-space): -0.0000110320
23 OT CG 0.39E-01 7.0 0.00016505 -8422.4778746443 -5.24E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.2606611075 312.7393388925
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5052.0444616957 -4739.3051341752
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999886281
Total charge density (r-space): 0.0000113719
Total Rho_soft + Rho0_soft (g-space): -0.0000110225
24 OT LS 0.38E-01 5.3 -8422.4823705546
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.2607311984 312.7392688016
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5052.0499251421 -4739.3106677122
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999886283
Total charge density (r-space): 0.0000113717
Total Rho_soft + Rho0_soft (g-space): -0.0000110228
25 OT CG 0.38E-01 7.0 0.00015779 -8422.4823738187 -4.50E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.2588500284 312.7411499716
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5052.0250401348 -4739.2839015451
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999886182
Total charge density (r-space): 0.0000113818
Total Rho_soft + Rho0_soft (g-space): -0.0000110126
26 OT LS 0.35E-01 5.3 -8422.4861389396
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.2590017718 312.7409982282
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5052.0254177615 -4739.2844309143
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999886190
Total charge density (r-space): 0.0000113810
Total Rho_soft + Rho0_soft (g-space): -0.0000110134
27 OT CG 0.35E-01 7.1 0.00014306 -8422.4861658425 -3.79E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.2555614659 312.7444385341
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5052.0799311796 -4739.3355040357
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999886098
Total charge density (r-space): 0.0000113902
Total Rho_soft + Rho0_soft (g-space): -0.0000110041
28 OT LS 0.34E-01 5.4 -8422.4892178895
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.2556331815 312.7443668185
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5052.0785192187 -4739.3341637903
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999886100
Total charge density (r-space): 0.0000113900
Total Rho_soft + Rho0_soft (g-space): -0.0000110043
29 OT CG 0.34E-01 7.2 0.00013245 -8422.4892191775 -3.05E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.2489843171 312.7510156829
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5052.0723033653 -4739.3212990803
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999886021
Total charge density (r-space): 0.0000113979
Total Rho_soft + Rho0_soft (g-space): -0.0000109964
30 OT LS 0.33E-01 5.5 -8422.4917609739
Leaving inner SCF loop after reaching 30 steps.
Electronic density on regular grids: -2239.2489843171 312.7510156829
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5052.0723033653 -4739.3212990803
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999886021
Total charge density (r-space): 0.0000113979
Total Rho_soft + Rho0_soft (g-space): -0.0000109964
Overlap energy of the core charge distribution: 0.00000053439112
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5302.39072771770952
Hartree energy: 6238.26336314422406
Exchange-correlation energy: -1088.37241095968784
GAPW| Exc from hard and soft atomic rho1: -400.38017309425356
GAPW| local Eh = 1 center integrals: 48.77774420410066
Total energy: -8422.49176097392592
outer SCF iter = 1 RMS gradient = 0.13E-03 energy = -8422.4917609739
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.2491702797 312.7508297203
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5052.0721612204 -4739.3213428978
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999886023
Total charge density (r-space): 0.0000113977
Total Rho_soft + Rho0_soft (g-space): -0.0000109967
1 OT CG 0.80E-01 15.4 0.00011640 -8422.4917629895 -2.54E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.2402797864 312.7597202136
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5051.8281042532 -4739.0683954349
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999886047
Total charge density (r-space): 0.0000113953
Total Rho_soft + Rho0_soft (g-space): -0.0000109989
2 OT LS 0.23E-01 4.9 -8422.4851458430
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.2467984735 312.7532015265
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5051.9962933112 -4739.2431031815
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999886032
Total charge density (r-space): 0.0000113968
Total Rho_soft + Rho0_soft (g-space): -0.0000109975
3 OT CG 0.23E-01 6.6 0.00008081 -8422.4931394622 -1.38E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.2446378173 312.7553621827
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5051.9551858395 -4739.1998350527
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999886041
Total charge density (r-space): 0.0000113959
Total Rho_soft + Rho0_soft (g-space): -0.0000109984
4 OT LS 0.58E-01 5.0 -8422.4941996911
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.2413627809 312.7586372191
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5051.8968644762 -4739.1382386517
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999886054
Total charge density (r-space): 0.0000113946
Total Rho_soft + Rho0_soft (g-space): -0.0000109996
5 OT CG 0.58E-01 6.6 0.00007782 -8422.4947913091 -1.65E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.2413832498 312.7586167502
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5052.1668693524 -4739.4082639948
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999886074
Total charge density (r-space): 0.0000113926
Total Rho_soft + Rho0_soft (g-space): -0.0000110016
6 OT LS 0.57E-01 5.0 -8422.4962865833
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.2413835974 312.7586164026
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5052.1603717775 -4739.4017667675
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999886074
Total charge density (r-space): 0.0000113926
Total Rho_soft + Rho0_soft (g-space): -0.0000110016
7 OT CG 0.57E-01 6.7 0.00009181 -8422.4962874606 -1.50E-03
Trace(PS): 2552.0000000010
Electronic density on regular grids: -2239.2455382623 312.7544617377
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5052.7920259916 -4740.0375756440
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999886100
Total charge density (r-space): 0.0000113900
Total Rho_soft + Rho0_soft (g-space): -0.0000110042
8 OT LS 0.43E-01 4.9 -8422.4976752092
Trace(PS): 2552.0000000005
Electronic density on regular grids: -2239.2445129743 312.7554870257
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5052.6307155882 -4739.8752399535
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999886091
Total charge density (r-space): 0.0000113909
Total Rho_soft + Rho0_soft (g-space): -0.0000110034
9 OT CG 0.43E-01 6.7 0.00007706 -8422.4978489172 -1.56E-03
Trace(PS): 2552.0000000029
Electronic density on regular grids: -2239.2453422680 312.7546577320
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5052.8430398409 -4740.0883934977
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999886112
Total charge density (r-space): 0.0000113888
Total Rho_soft + Rho0_soft (g-space): -0.0000110055
10 OT LS 0.49E-01 4.9 -8422.4990823254
Trace(PS): 2552.0000000036
Electronic density on regular grids: -2239.2454535256 312.7545464744
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5052.8732725323 -4740.1187374460
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999886119
Total charge density (r-space): 0.0000113881
Total Rho_soft + Rho0_soft (g-space): -0.0000110062
11 OT CG 0.49E-01 6.9 0.00007657 -8422.4991009097 -1.25E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.2415202485 312.7584797515
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5052.7124659409 -4739.9539975838
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999886056
Total charge density (r-space): 0.0000113944
Total Rho_soft + Rho0_soft (g-space): -0.0000109998
12 OT LS 0.50E-01 5.0 -8422.5003809327
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.2413765697 312.7586234303
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5052.7068921377 -4739.9482801019
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999886055
Total charge density (r-space): 0.0000113945
Total Rho_soft + Rho0_soft (g-space): -0.0000109997
13 OT CG 0.50E-01 6.9 0.00007510 -8422.5003825360 -1.28E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.2335323316 312.7664676684
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5052.1594224030 -4739.3929661335
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999886011
Total charge density (r-space): 0.0000113989
Total Rho_soft + Rho0_soft (g-space): -0.0000109953
14 OT LS 0.46E-01 5.0 -8422.5014950721
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.2342324093 312.7657675907
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5052.2074741275 -4739.4417179354
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999886015
Total charge density (r-space): 0.0000113985
Total Rho_soft + Rho0_soft (g-space): -0.0000109957
15 OT CG 0.46E-01 7.3 0.00007551 -8422.5015059568 -1.12E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.2278969245 312.7721030755
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5051.6902642377 -4738.9181725652
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999885970
Total charge density (r-space): 0.0000114030
Total Rho_soft + Rho0_soft (g-space): -0.0000109911
16 OT LS 0.48E-01 5.4 -8422.5026928249
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.2275872145 312.7724127855
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5051.6654001745 -4738.8929987923
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999885968
Total charge density (r-space): 0.0000114032
Total Rho_soft + Rho0_soft (g-space): -0.0000109909
17 OT CG 0.48E-01 7.2 0.00007540 -8422.5026952549 -1.19E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.2273030345 312.7726969655
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5051.6341321915 -4738.8614466353
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999885906
Total charge density (r-space): 0.0000114094
Total Rho_soft + Rho0_soft (g-space): -0.0000109847
18 OT LS 0.54E-01 5.4 -8422.5039979899
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.2272710919 312.7727289081
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5051.6315974191 -4738.8588799211
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999885899
Total charge density (r-space): 0.0000114101
Total Rho_soft + Rho0_soft (g-space): -0.0000109841
19 OT CG 0.54E-01 7.3 0.00007958 -8422.5040111175 -1.32E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.2354146944 312.7645853056
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5052.4375933292 -4739.6730194443
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999885794
Total charge density (r-space): 0.0000114206
Total Rho_soft + Rho0_soft (g-space): -0.0000109736
20 OT LS 0.44E-01 5.6 -8422.5051463359
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.2339025132 312.7660974868
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5052.2864484800 -4739.5203624118
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999885814
Total charge density (r-space): 0.0000114186
Total Rho_soft + Rho0_soft (g-space): -0.0000109755
21 OT CG 0.44E-01 7.3 0.00006996 -8422.5052076361 -1.20E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.2417353957 312.7582646043
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5053.1817602849 -4740.4235071069
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999885738
Total charge density (r-space): 0.0000114262
Total Rho_soft + Rho0_soft (g-space): -0.0000109680
22 OT LS 0.45E-01 5.5 -8422.5061533454
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.2419176752 312.7580823248
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5053.2026753295 -4740.4446044311
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999885736
Total charge density (r-space): 0.0000114264
Total Rho_soft + Rho0_soft (g-space): -0.0000109678
23 OT CG 0.45E-01 7.4 0.00006274 -8422.5061537943 -9.46E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.2446417747 312.7553582253
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5053.7376578414 -4740.9823110466
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999885695
Total charge density (r-space): 0.0000114305
Total Rho_soft + Rho0_soft (g-space): -0.0000109638
24 OT LS 0.46E-01 5.6 -8422.5069311051
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.2447065250 312.7552934750
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5053.7504056954 -4740.9951236510
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999885694
Total charge density (r-space): 0.0000114306
Total Rho_soft + Rho0_soft (g-space): -0.0000109637
25 OT CG 0.46E-01 7.4 0.00006086 -8422.5069314852 -7.78E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.2405945529 312.7594054471
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5053.7089914038 -4740.9495973884
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999885684
Total charge density (r-space): 0.0000114316
Total Rho_soft + Rho0_soft (g-space): -0.0000109627
26 OT LS 0.49E-01 5.7 -8422.5077115213
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.2403064569 312.7596935431
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5053.7064111341 -4740.9467290227
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999885683
Total charge density (r-space): 0.0000114317
Total Rho_soft + Rho0_soft (g-space): -0.0000109626
27 OT CG 0.49E-01 7.5 0.00005841 -8422.5077149660 -7.83E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.2318104587 312.7681895413
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5053.2428536505 -4740.4746755406
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999885685
Total charge density (r-space): 0.0000114315
Total Rho_soft + Rho0_soft (g-space): -0.0000109627
28 OT LS 0.40E-01 5.7 -8422.5082677326
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.2334241947 312.7665758053
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5053.3302791368 -4740.5637147630
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999885685
Total charge density (r-space): 0.0000114315
Total Rho_soft + Rho0_soft (g-space): -0.0000109627
29 OT CG 0.40E-01 7.7 0.00004827 -8422.5082996489 -5.85E-04
*** SCF run converged in 29 steps ***
Electronic density on regular grids: -2239.2334241947 312.7665758053
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5053.3302791368 -4740.5637147630
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999885685
Total charge density (r-space): 0.0000114315
Total Rho_soft + Rho0_soft (g-space): -0.0000109627
Overlap energy of the core charge distribution: 0.00000053439112
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5302.34592937398884
Hartree energy: 6238.31882416464941
Exchange-correlation energy: -1088.38475629244499
GAPW| Exc from hard and soft atomic rho1: -400.39621350444918
GAPW| local Eh = 1 center integrals: 48.77892859533080
Total energy: -8422.50829964894365
outer SCF iter = 2 RMS gradient = 0.48E-04 energy = -8422.5082996489
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.2288069259 312.7711930741
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5053.0628739756 -4740.2916923334
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999885680
Total charge density (r-space): 0.0000114320
Total Rho_soft + Rho0_soft (g-space): -0.0000109622
1 OT CG 0.80E-01 18.2 0.00003897 -8422.5087299318 -4.30E-04
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -2239.2288069259 312.7711930741
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5053.0628739756 -4740.2916923334
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999885680
Total charge density (r-space): 0.0000114320
Total Rho_soft + Rho0_soft (g-space): -0.0000109622
Overlap energy of the core charge distribution: 0.00000053439112
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5302.37856968865162
Hartree energy: 6238.29383076570230
Exchange-correlation energy: -1088.39072438166249
GAPW| Exc from hard and soft atomic rho1: -400.40067699292899
GAPW| local Eh = 1 center integrals: 48.78128297441453
Total energy: -8422.50872993184203
outer SCF iter = 3 RMS gradient = 0.39E-04 energy = -8422.5087299318
outer SCF loop converged in 3 iterations or 60 steps
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.319185 0.680815
2 Na 1 8.533166 0.466834
3 Na 1 8.308578 0.691422
4 Na 1 8.736061 0.263939
5 Na 1 8.451659 0.548341
6 Na 1 8.466274 0.533726
7 Na 1 8.547516 0.452484
8 Na 1 8.540582 0.459418
9 Na 1 8.656900 0.343100
10 Na 1 8.651206 0.348794
11 Na 1 8.282053 0.717947
12 Na 1 8.288241 0.711759
13 Na 1 8.711283 0.288717
14 Na 1 8.247214 0.752786
15 Na 1 8.262315 0.737685
16 Na 1 9.080548 -0.080548
17 Na 1 8.484805 0.515195
18 Na 1 8.511909 0.488091
19 Na 1 8.652257 0.347743
20 Na 1 8.318518 0.681482
21 Na 1 8.467535 0.532465
22 Na 1 8.349078 0.650922
23 Na 1 8.605062 0.394938
24 Na 1 8.558986 0.441014
25 Na 1 8.585018 0.414982
26 Na 1 8.455344 0.544656
27 Na 1 8.269636 0.730364
28 Na 1 8.750010 0.249990
29 Na 1 8.375027 0.624973
30 Na 1 8.407109 0.592891
31 Na 1 8.460563 0.539437
32 Na 1 8.430431 0.569569
33 Na 1 8.284761 0.715239
34 Na 1 8.801258 0.198742
35 Na 1 8.397935 0.602065
36 Na 1 8.504766 0.495234
37 Na 1 8.525028 0.474972
38 Na 1 8.583215 0.416785
39 Na 1 8.577159 0.422841
40 Na 1 8.642074 0.357926
41 Na 1 8.232910 0.767090
42 Na 1 8.632221 0.367779
43 Na 1 8.488446 0.511554
44 Na 1 8.520692 0.479308
45 Na 1 8.367195 0.632805
46 Na 1 8.496554 0.503446
47 Na 1 8.837997 0.162003
48 Na 1 8.595543 0.404457
49 Na 1 8.418216 0.581784
50 Na 1 8.474680 0.525320
51 Na 1 8.331842 0.668158
52 Na 1 8.431092 0.568908
53 Na 1 8.437240 0.562760
54 Na 1 8.522961 0.477039
55 Na 1 8.844824 0.155176
56 Na 1 8.591791 0.408209
57 Na 1 8.539970 0.460030
58 Na 1 9.028249 -0.028249
59 Na 1 8.651835 0.348165
60 Na 1 8.420110 0.579890
61 Na 1 8.320254 0.679746
62 Na 1 8.336936 0.663064
63 Na 1 8.483816 0.516184
64 Na 1 8.439076 0.560924
65 Na 1 8.403812 0.596188
66 Na 1 8.451191 0.548809
67 Na 1 8.871670 0.128330
68 Na 1 8.628471 0.371529
69 Na 1 8.411452 0.588548
70 Na 1 8.684327 0.315673
71 Na 1 8.489541 0.510459
72 Na 1 8.527196 0.472804
73 Na 1 8.326427 0.673573
74 Na 1 8.366841 0.633159
75 Na 1 8.443499 0.556501
76 Na 1 8.303664 0.696336
77 Na 1 8.370357 0.629643
78 Na 1 8.296409 0.703591
79 Na 1 8.359581 0.640419
80 Na 1 8.700426 0.299574
81 Na 1 8.506099 0.493901
82 Na 1 8.493996 0.506004
83 Na 1 8.559272 0.440728
84 Na 1 8.338762 0.661238
85 Na 1 9.012132 -0.012132
86 Na 1 8.608566 0.391434
87 Na 1 8.566785 0.433215
88 Na 1 8.342723 0.657277
89 Na 1 8.346102 0.653898
90 Na 1 8.328046 0.671954
91 Na 1 8.675985 0.324015
92 Na 1 8.304723 0.695277
93 Na 1 8.427095 0.572905
94 Na 1 8.541263 0.458737
95 Na 1 8.735865 0.264135
96 Na 1 8.186640 0.813360
97 Na 1 8.714451 0.285549
98 Na 1 8.537544 0.462456
99 Na 1 8.403603 0.596397
100 Na 1 8.694706 0.305294
101 Na 1 8.529044 0.470956
102 Na 1 8.395237 0.604763
103 Na 1 8.314570 0.685430
104 Na 1 8.863887 0.136113
105 Na 1 8.493414 0.506586
106 Na 1 8.237494 0.762506
107 Na 1 8.660630 0.339370
108 Na 1 8.342514 0.657486
109 Na 1 8.373349 0.626651
110 Na 1 8.307410 0.692590
111 Na 1 8.432117 0.567883
112 Na 1 8.668050 0.331950
113 Na 1 8.550329 0.449671
114 Na 1 8.658242 0.341758
115 Na 1 8.570852 0.429148
116 Na 1 8.382081 0.617919
117 P 2 4.135705 0.864295
118 O 3 6.545657 -0.545657
119 O 3 6.503919 -0.503919
120 O 3 6.351738 -0.351738
121 O 3 6.792680 -0.792680
122 P 2 4.217738 0.782262
123 O 3 6.750642 -0.750642
124 O 3 6.530201 -0.530201
125 O 3 6.834071 -0.834071
126 P 2 4.166203 0.833797
127 O 3 6.534217 -0.534217
128 O 3 6.654019 -0.654019
129 O 3 6.395326 -0.395326
130 O 3 6.364130 -0.364130
131 P 2 4.181231 0.818769
132 O 3 6.558453 -0.558453
133 O 3 6.249908 -0.249908
134 O 3 6.234454 -0.234454
135 P 2 4.225248 0.774752
136 O 3 6.587936 -0.587936
137 O 3 6.536208 -0.536208
138 O 3 6.476869 -0.476869
139 O 3 6.581341 -0.581341
140 P 2 4.098986 0.901014
141 O 3 6.631405 -0.631405
142 O 3 6.214161 -0.214161
143 O 3 6.214198 -0.214198
144 P 2 4.232603 0.767397
145 O 3 6.808923 -0.808923
146 O 3 6.591815 -0.591815
147 O 3 6.392484 -0.392484
148 O 3 6.602396 -0.602396
149 P 2 4.285728 0.714272
150 O 3 6.746608 -0.746608
151 O 3 6.441211 -0.441211
152 O 3 6.341650 -0.341650
153 P 2 4.157103 0.842897
154 O 3 6.855586 -0.855586
155 O 3 6.527061 -0.527061
156 O 3 6.253617 -0.253617
157 O 3 6.569696 -0.569696
158 P 2 4.323565 0.676435
159 O 3 6.652810 -0.652810
160 O 3 6.277163 -0.277163
161 O 3 6.649196 -0.649196
162 P 2 4.103664 0.896336
163 O 3 6.728666 -0.728666
164 O 3 6.736101 -0.736101
165 O 3 6.393597 -0.393597
166 O 3 6.637242 -0.637242
167 P 2 3.937098 1.062902
168 O 3 6.539057 -0.539057
169 O 3 6.325789 -0.325789
170 O 3 6.315557 -0.315557
171 P 2 4.107835 0.892165
172 O 3 6.680455 -0.680455
173 O 3 6.795413 -0.795413
174 O 3 6.516286 -0.516286
175 O 3 6.747419 -0.747419
176 P 2 4.194408 0.805592
177 O 3 6.733414 -0.733414
178 O 3 6.513889 -0.513889
179 O 3 6.488750 -0.488750
180 P 2 3.986287 1.013713
181 O 3 6.394317 -0.394317
182 O 3 6.780632 -0.780632
183 O 3 6.399141 -0.399141
184 O 3 6.696273 -0.696273
185 P 2 4.233854 0.766146
186 O 3 6.698847 -0.698847
187 O 3 6.252536 -0.252536
188 O 3 6.307890 -0.307890
189 P 2 4.224075 0.775925
190 O 3 6.564737 -0.564737
191 O 3 6.461971 -0.461971
192 O 3 6.337881 -0.337881
193 O 3 6.585846 -0.585846
194 P 2 4.025856 0.974144
195 O 3 6.536983 -0.536983
196 O 3 6.656751 -0.656751
197 O 3 6.753806 -0.753806
198 P 2 4.170991 0.829009
199 O 3 6.400215 -0.400215
200 O 3 6.628737 -0.628737
201 O 3 6.331833 -0.331833
202 O 3 6.404358 -0.404358
203 P 2 4.277106 0.722894
204 O 3 6.268188 -0.268188
205 O 3 6.542032 -0.542032
206 O 3 6.530127 -0.530127
207 P 2 4.114059 0.885941
208 O 3 6.417590 -0.417590
209 O 3 6.675459 -0.675459
210 O 3 6.291826 -0.291826
211 O 3 6.539440 -0.539440
212 P 2 4.261173 0.738827
213 O 3 6.577089 -0.577089
214 O 3 6.416181 -0.416181
215 O 3 6.558065 -0.558065
216 P 2 4.242776 0.757224
217 O 3 6.583620 -0.583620
218 O 3 6.491758 -0.491758
219 O 3 6.270652 -0.270652
220 O 3 6.289210 -0.289210
221 P 2 4.309565 0.690435
222 O 3 6.647011 -0.647011
223 O 3 6.374091 -0.374091
224 O 3 6.654458 -0.654458
225 P 2 4.742364 0.257636
226 S 4 6.112276 -0.112276
227 P 2 4.674119 0.325881
228 S 4 6.440524 -0.440524
229 S 4 6.324968 -0.324968
230 S 4 6.608644 -0.608644
231 S 4 6.550773 -0.550773
232 S 4 6.247026 -0.247026
233 S 4 6.241779 -0.241779
234 P 2 4.597054 0.402946
235 S 4 6.276672 -0.276672
236 P 2 4.731013 0.268987
237 S 4 6.283771 -0.283771
238 S 4 6.362163 -0.362163
239 S 4 6.015960 -0.015960
240 S 4 6.386834 -0.386834
241 S 4 6.377500 -0.377500
242 S 4 6.394940 -0.394940
243 P 2 4.676524 0.323476
244 S 4 6.052208 -0.052208
245 P 2 4.694635 0.305365
246 S 4 6.596111 -0.596111
247 S 4 6.631802 -0.631802
248 S 4 6.279520 -0.279520
249 S 4 6.545075 -0.545075
250 S 4 6.501077 -0.501077
251 S 4 6.279407 -0.279407
252 P 2 4.734289 0.265711
253 S 4 6.252384 -0.252384
254 P 2 4.645753 0.354247
255 S 4 6.435142 -0.435142
256 S 4 6.160316 -0.160316
257 S 4 6.576380 -0.576380
258 S 4 6.484225 -0.484225
259 S 4 6.298889 -0.298889
260 S 4 6.204243 -0.204243
261 P 2 4.724955 0.275045
262 S 4 6.385450 -0.385450
263 P 2 4.757888 0.242112
264 S 4 6.144597 -0.144597
265 S 4 6.404136 -0.404136
266 S 4 6.283639 -0.283639
267 S 4 6.322190 -0.322190
268 S 4 6.241348 -0.241348
269 S 4 6.073489 -0.073489
270 P 2 4.652749 0.347251
271 S 4 6.152776 -0.152776
272 P 2 4.677708 0.322292
273 S 4 6.345971 -0.345971
274 S 4 6.327664 -0.327664
275 S 4 6.230105 -0.230105
276 S 4 6.525638 -0.525638
277 S 4 6.467981 -0.467981
278 S 4 6.577373 -0.577373
279 P 2 4.715460 0.284540
280 S 4 6.287586 -0.287586
281 P 2 4.655547 0.344453
282 S 4 6.506036 -0.506036
283 S 4 6.532048 -0.532048
284 S 4 6.344199 -0.344199
285 S 4 6.620364 -0.620364
286 S 4 6.415912 -0.415912
287 S 4 6.394790 -0.394790
288 P 2 4.768855 0.231145
289 S 4 6.202256 -0.202256
290 P 2 4.799255 0.200745
291 S 4 6.212512 -0.212512
292 S 4 6.551490 -0.551490
293 S 4 6.007517 -0.007517
294 S 4 6.185908 -0.185908
295 S 4 6.121807 -0.121807
296 S 4 6.353258 -0.353258
297 P 2 4.732943 0.267057
298 S 4 6.189091 -0.189091
299 P 2 4.682025 0.317975
300 S 4 6.502437 -0.502437
301 S 4 6.402908 -0.402908
302 S 4 6.613786 -0.613786
303 S 4 6.425700 -0.425700
304 S 4 6.315727 -0.315727
305 S 4 6.445031 -0.445031
306 P 2 4.667398 0.332602
307 S 4 6.178204 -0.178204
308 P 2 4.722048 0.277952
309 S 4 6.406261 -0.406261
310 S 4 6.573979 -0.573979
311 S 4 6.419116 -0.419116
312 S 4 6.551351 -0.551351
313 S 4 6.414604 -0.414604
314 S 4 6.141695 -0.141695
315 P 2 4.593547 0.406453
316 S 4 6.399566 -0.399566
317 P 2 4.564983 0.435017
318 S 4 6.445188 -0.445188
319 S 4 6.478317 -0.478317
320 S 4 6.492231 -0.492231
321 S 4 6.381005 -0.381005
322 S 4 6.442332 -0.442332
323 S 4 6.456194 -0.456194
324 P 2 4.676995 0.323005
325 S 4 6.265921 -0.265921
326 P 2 4.558163 0.441837
327 S 4 6.444179 -0.444179
328 S 4 6.582684 -0.582684
329 S 4 6.494743 -0.494743
330 S 4 6.594912 -0.594912
331 S 4 6.401842 -0.401842
332 S 4 6.385488 -0.385488
333 P 2 4.745611 0.254389
334 S 4 6.230044 -0.230044
335 P 2 4.767133 0.232867
336 S 4 6.364486 -0.364486
337 S 4 6.436196 -0.436196
338 S 4 6.475248 -0.475248
339 S 4 6.029803 -0.029803
340 S 4 6.507072 -0.507072
341 S 4 6.422765 -0.422765
342 P 2 4.757470 0.242530
343 S 4 6.153331 -0.153331
344 P 2 4.657367 0.342633
345 S 4 6.365220 -0.365220
346 S 4 6.370620 -0.370620
347 S 4 6.473932 -0.473932
348 S 4 6.315740 -0.315740
349 S 4 6.361213 -0.361213
350 S 4 6.495183 -0.495183
351 P 2 4.592579 0.407421
352 S 4 6.068056 -0.068056
353 P 2 4.748831 0.251169
354 S 4 6.340612 -0.340612
355 S 4 6.635044 -0.635044
356 S 4 6.367250 -0.367250
357 S 4 6.477009 -0.477009
358 S 4 6.422905 -0.422905
359 S 4 6.522576 -0.522576
360 P 2 4.631808 0.368192
361 S 4 6.151781 -0.151781
362 P 2 4.714903 0.285097
363 S 4 6.070323 -0.070323
364 S 4 6.466023 -0.466023
365 S 4 6.687625 -0.687625
366 S 4 6.344933 -0.344933
367 S 4 6.494702 -0.494702
368 S 4 6.365432 -0.365432
369 P 2 4.739694 0.260306
370 S 4 6.293140 -0.293140
371 P 2 4.690071 0.309929
372 S 4 6.386441 -0.386441
373 S 4 6.521971 -0.521971
374 S 4 6.261822 -0.261822
375 S 4 6.412664 -0.412664
376 S 4 6.543043 -0.543043
377 S 4 6.491975 -0.491975
# Total charge 2552.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.537 -0.537
2 Na 1 9.000 9.730 -0.730
3 Na 1 9.000 9.230 -0.230
4 Na 1 9.000 9.427 -0.427
5 Na 1 9.000 9.349 -0.349
6 Na 1 9.000 9.230 -0.230
7 Na 1 9.000 9.455 -0.455
8 Na 1 9.000 9.035 -0.035
9 Na 1 9.000 9.247 -0.247
10 Na 1 9.000 9.039 -0.039
11 Na 1 9.000 9.643 -0.643
12 Na 1 9.000 10.091 -1.091
13 Na 1 9.000 8.960 0.040
14 Na 1 9.000 9.373 -0.373
15 Na 1 9.000 9.912 -0.912
16 Na 1 9.000 9.076 -0.076
17 Na 1 9.000 9.983 -0.983
18 Na 1 9.000 9.044 -0.044
19 Na 1 9.000 9.376 -0.376
20 Na 1 9.000 9.552 -0.552
21 Na 1 9.000 9.524 -0.524
22 Na 1 9.000 9.190 -0.190
23 Na 1 9.000 9.058 -0.058
24 Na 1 9.000 9.608 -0.608
25 Na 1 9.000 9.452 -0.452
26 Na 1 9.000 10.547 -1.547
27 Na 1 9.000 9.817 -0.817
28 Na 1 9.000 9.631 -0.631
29 Na 1 9.000 9.221 -0.221
30 Na 1 9.000 9.516 -0.516
31 Na 1 9.000 9.464 -0.464
32 Na 1 9.000 9.041 -0.041
33 Na 1 9.000 9.242 -0.242
34 Na 1 9.000 9.157 -0.157
35 Na 1 9.000 9.151 -0.151
36 Na 1 9.000 9.766 -0.766
37 Na 1 9.000 9.523 -0.523
38 Na 1 9.000 9.157 -0.157
39 Na 1 9.000 9.120 -0.120
40 Na 1 9.000 9.189 -0.189
41 Na 1 9.000 9.507 -0.507
42 Na 1 9.000 9.274 -0.274
43 Na 1 9.000 9.076 -0.076
44 Na 1 9.000 9.520 -0.520
45 Na 1 9.000 9.549 -0.549
46 Na 1 9.000 9.131 -0.131
47 Na 1 9.000 9.170 -0.170
48 Na 1 9.000 9.447 -0.447
49 Na 1 9.000 10.008 -1.008
50 Na 1 9.000 9.296 -0.296
51 Na 1 9.000 9.487 -0.487
52 Na 1 9.000 9.461 -0.461
53 Na 1 9.000 10.187 -1.187
54 Na 1 9.000 9.407 -0.407
55 Na 1 9.000 9.027 -0.027
56 Na 1 9.000 9.625 -0.625
57 Na 1 9.000 9.873 -0.873
58 Na 1 9.000 8.997 0.003
59 Na 1 9.000 9.612 -0.612
60 Na 1 9.000 8.954 0.046
61 Na 1 9.000 9.118 -0.118
62 Na 1 9.000 9.481 -0.481
63 Na 1 9.000 9.176 -0.176
64 Na 1 9.000 9.454 -0.454
65 Na 1 9.000 9.994 -0.994
66 Na 1 9.000 9.261 -0.261
67 Na 1 9.000 9.227 -0.227
68 Na 1 9.000 10.080 -1.080
69 Na 1 9.000 9.603 -0.603
70 Na 1 9.000 9.283 -0.283
71 Na 1 9.000 8.958 0.042
72 Na 1 9.000 9.198 -0.198
73 Na 1 9.000 9.350 -0.350
74 Na 1 9.000 9.424 -0.424
75 Na 1 9.000 9.463 -0.463
76 Na 1 9.000 9.219 -0.219
77 Na 1 9.000 9.233 -0.233
78 Na 1 9.000 9.506 -0.506
79 Na 1 9.000 9.224 -0.224
80 Na 1 9.000 9.305 -0.305
81 Na 1 9.000 9.397 -0.397
82 Na 1 9.000 9.823 -0.823
83 Na 1 9.000 9.191 -0.191
84 Na 1 9.000 9.249 -0.249
85 Na 1 9.000 9.029 -0.029
86 Na 1 9.000 9.210 -0.210
87 Na 1 9.000 9.207 -0.207
88 Na 1 9.000 9.505 -0.505
89 Na 1 9.000 9.662 -0.662
90 Na 1 9.000 9.358 -0.358
91 Na 1 9.000 9.156 -0.156
92 Na 1 9.000 9.480 -0.480
93 Na 1 9.000 9.565 -0.565
94 Na 1 9.000 9.427 -0.427
95 Na 1 9.000 9.222 -0.222
96 Na 1 9.000 9.083 -0.083
97 Na 1 9.000 9.516 -0.516
98 Na 1 9.000 9.182 -0.182
99 Na 1 9.000 9.385 -0.385
100 Na 1 9.000 9.197 -0.197
101 Na 1 9.000 9.380 -0.380
102 Na 1 9.000 8.997 0.003
103 Na 1 9.000 9.848 -0.848
104 Na 1 9.000 9.089 -0.089
105 Na 1 9.000 9.571 -0.571
106 Na 1 9.000 9.569 -0.569
107 Na 1 9.000 9.369 -0.369
108 Na 1 9.000 9.110 -0.110
109 Na 1 9.000 9.194 -0.194
110 Na 1 9.000 9.639 -0.639
111 Na 1 9.000 9.683 -0.683
112 Na 1 9.000 9.260 -0.260
113 Na 1 9.000 9.005 -0.005
114 Na 1 9.000 8.994 0.006
115 Na 1 9.000 9.570 -0.570
116 Na 1 9.000 9.571 -0.571
117 P 2 5.000 3.355 1.645
118 O 3 6.000 6.597 -0.597
119 O 3 6.000 6.439 -0.439
120 O 3 6.000 6.713 -0.713
121 O 3 6.000 6.385 -0.385
122 P 2 5.000 3.313 1.687
123 O 3 6.000 6.428 -0.428
124 O 3 6.000 6.491 -0.491
125 O 3 6.000 6.418 -0.418
126 P 2 5.000 3.346 1.654
127 O 3 6.000 6.467 -0.467
128 O 3 6.000 6.408 -0.408
129 O 3 6.000 6.710 -0.710
130 O 3 6.000 6.653 -0.653
131 P 2 5.000 3.386 1.614
132 O 3 6.000 6.616 -0.616
133 O 3 6.000 6.518 -0.518
134 O 3 6.000 6.543 -0.543
135 P 2 5.000 3.441 1.559
136 O 3 6.000 6.467 -0.467
137 O 3 6.000 6.694 -0.694
138 O 3 6.000 6.613 -0.613
139 O 3 6.000 6.327 -0.327
140 P 2 5.000 3.522 1.478
141 O 3 6.000 6.421 -0.421
142 O 3 6.000 6.350 -0.350
143 O 3 6.000 6.500 -0.500
144 P 2 5.000 3.397 1.603
145 O 3 6.000 6.316 -0.316
146 O 3 6.000 6.403 -0.403
147 O 3 6.000 6.645 -0.645
148 O 3 6.000 6.574 -0.574
149 P 2 5.000 3.550 1.450
150 O 3 6.000 6.598 -0.598
151 O 3 6.000 6.238 -0.238
152 O 3 6.000 6.420 -0.420
153 P 2 5.000 3.284 1.716
154 O 3 6.000 6.256 -0.256
155 O 3 6.000 6.648 -0.648
156 O 3 6.000 6.650 -0.650
157 O 3 6.000 6.379 -0.379
158 P 2 5.000 3.424 1.576
159 O 3 6.000 6.472 -0.472
160 O 3 6.000 6.462 -0.462
161 O 3 6.000 6.327 -0.327
162 P 2 5.000 3.293 1.707
163 O 3 6.000 6.328 -0.328
164 O 3 6.000 6.414 -0.414
165 O 3 6.000 6.742 -0.742
166 O 3 6.000 6.451 -0.451
167 P 2 5.000 3.361 1.639
168 O 3 6.000 6.503 -0.503
169 O 3 6.000 6.423 -0.423
170 O 3 6.000 6.485 -0.485
171 P 2 5.000 3.402 1.598
172 O 3 6.000 6.587 -0.587
173 O 3 6.000 6.375 -0.375
174 O 3 6.000 6.631 -0.631
175 O 3 6.000 6.515 -0.515
176 P 2 5.000 3.579 1.421
177 O 3 6.000 6.461 -0.461
178 O 3 6.000 6.372 -0.372
179 O 3 6.000 6.302 -0.302
180 P 2 5.000 3.363 1.637
181 O 3 6.000 6.731 -0.731
182 O 3 6.000 6.406 -0.406
183 O 3 6.000 6.779 -0.779
184 O 3 6.000 6.589 -0.589
185 P 2 5.000 3.466 1.534
186 O 3 6.000 6.507 -0.507
187 O 3 6.000 6.393 -0.393
188 O 3 6.000 6.412 -0.412
189 P 2 5.000 3.459 1.541
190 O 3 6.000 6.471 -0.471
191 O 3 6.000 6.625 -0.625
192 O 3 6.000 6.692 -0.692
193 O 3 6.000 6.429 -0.429
194 P 2 5.000 3.344 1.656
195 O 3 6.000 6.472 -0.472
196 O 3 6.000 6.458 -0.458
197 O 3 6.000 6.407 -0.407
198 P 2 5.000 3.413 1.587
199 O 3 6.000 6.644 -0.644
200 O 3 6.000 6.370 -0.370
201 O 3 6.000 6.650 -0.650
202 O 3 6.000 6.698 -0.698
203 P 2 5.000 3.489 1.511
204 O 3 6.000 6.813 -0.813
205 O 3 6.000 6.436 -0.436
206 O 3 6.000 6.434 -0.434
207 P 2 5.000 3.384 1.616
208 O 3 6.000 6.661 -0.661
209 O 3 6.000 6.369 -0.369
210 O 3 6.000 6.738 -0.738
211 O 3 6.000 6.538 -0.538
212 P 2 5.000 3.362 1.638
213 O 3 6.000 6.650 -0.650
214 O 3 6.000 6.365 -0.365
215 O 3 6.000 6.273 -0.273
216 P 2 5.000 3.457 1.543
217 O 3 6.000 6.472 -0.472
218 O 3 6.000 6.551 -0.551
219 O 3 6.000 6.594 -0.594
220 O 3 6.000 6.497 -0.497
221 P 2 5.000 3.397 1.603
222 O 3 6.000 6.565 -0.565
223 O 3 6.000 6.523 -0.523
224 O 3 6.000 6.468 -0.468
225 P 2 5.000 4.473 0.527
226 S 4 6.000 5.939 0.061
227 P 2 5.000 4.485 0.515
228 S 4 6.000 5.679 0.321
229 S 4 6.000 5.808 0.192
230 S 4 6.000 5.681 0.319
231 S 4 6.000 5.838 0.162
232 S 4 6.000 5.862 0.138
233 S 4 6.000 5.891 0.109
234 P 2 5.000 4.490 0.510
235 S 4 6.000 5.771 0.229
236 P 2 5.000 4.444 0.556
237 S 4 6.000 5.617 0.383
238 S 4 6.000 5.796 0.204
239 S 4 6.000 5.314 0.686
240 S 4 6.000 5.599 0.401
241 S 4 6.000 5.636 0.364
242 S 4 6.000 5.896 0.104
243 P 2 5.000 4.387 0.613
244 S 4 6.000 5.852 0.148
245 P 2 5.000 4.510 0.490
246 S 4 6.000 5.619 0.381
247 S 4 6.000 5.478 0.522
248 S 4 6.000 5.925 0.075
249 S 4 6.000 5.732 0.268
250 S 4 6.000 5.741 0.259
251 S 4 6.000 5.532 0.468
252 P 2 5.000 4.469 0.531
253 S 4 6.000 5.850 0.150
254 P 2 5.000 4.497 0.503
255 S 4 6.000 5.651 0.349
256 S 4 6.000 6.052 -0.052
257 S 4 6.000 5.725 0.275
258 S 4 6.000 5.743 0.257
259 S 4 6.000 5.876 0.124
260 S 4 6.000 5.835 0.165
261 P 2 5.000 4.461 0.539
262 S 4 6.000 5.545 0.455
263 P 2 5.000 4.427 0.573
264 S 4 6.000 5.745 0.255
265 S 4 6.000 5.691 0.309
266 S 4 6.000 5.782 0.218
267 S 4 6.000 5.914 0.086
268 S 4 6.000 5.807 0.193
269 S 4 6.000 5.917 0.083
270 P 2 5.000 4.450 0.550
271 S 4 6.000 5.987 0.013
272 P 2 5.000 4.465 0.535
273 S 4 6.000 5.766 0.234
274 S 4 6.000 5.865 0.135
275 S 4 6.000 5.877 0.123
276 S 4 6.000 5.778 0.222
277 S 4 6.000 5.762 0.238
278 S 4 6.000 5.787 0.213
279 P 2 5.000 4.469 0.531
280 S 4 6.000 5.716 0.284
281 P 2 5.000 4.442 0.558
282 S 4 6.000 5.623 0.377
283 S 4 6.000 5.687 0.313
284 S 4 6.000 5.594 0.406
285 S 4 6.000 5.622 0.378
286 S 4 6.000 5.712 0.288
287 S 4 6.000 5.860 0.140
288 P 2 5.000 4.323 0.677
289 S 4 6.000 5.898 0.102
290 P 2 5.000 4.545 0.455
291 S 4 6.000 5.597 0.403
292 S 4 6.000 5.607 0.393
293 S 4 6.000 5.947 0.053
294 S 4 6.000 5.925 0.075
295 S 4 6.000 5.717 0.283
296 S 4 6.000 5.707 0.293
297 P 2 5.000 4.318 0.682
298 S 4 6.000 5.658 0.342
299 P 2 5.000 4.501 0.499
300 S 4 6.000 5.590 0.410
301 S 4 6.000 5.453 0.547
302 S 4 6.000 5.562 0.438
303 S 4 6.000 5.775 0.225
304 S 4 6.000 6.007 -0.007
305 S 4 6.000 5.691 0.309
306 P 2 5.000 4.521 0.479
307 S 4 6.000 5.867 0.133
308 P 2 5.000 4.484 0.516
309 S 4 6.000 5.769 0.231
310 S 4 6.000 5.627 0.373
311 S 4 6.000 5.918 0.082
312 S 4 6.000 5.601 0.399
313 S 4 6.000 5.922 0.078
314 S 4 6.000 5.871 0.129
315 P 2 5.000 4.483 0.517
316 S 4 6.000 5.633 0.367
317 P 2 5.000 4.443 0.557
318 S 4 6.000 5.696 0.304
319 S 4 6.000 5.685 0.315
320 S 4 6.000 5.514 0.486
321 S 4 6.000 5.703 0.297
322 S 4 6.000 5.623 0.377
323 S 4 6.000 5.854 0.146
324 P 2 5.000 4.412 0.588
325 S 4 6.000 5.676 0.324
326 P 2 5.000 4.460 0.540
327 S 4 6.000 5.661 0.339
328 S 4 6.000 5.605 0.395
329 S 4 6.000 5.657 0.343
330 S 4 6.000 5.537 0.463
331 S 4 6.000 5.856 0.144
332 S 4 6.000 5.551 0.449
333 P 2 5.000 4.452 0.548
334 S 4 6.000 5.857 0.143
335 P 2 5.000 4.436 0.564
336 S 4 6.000 5.754 0.246
337 S 4 6.000 5.852 0.148
338 S 4 6.000 5.596 0.404
339 S 4 6.000 5.867 0.133
340 S 4 6.000 5.603 0.397
341 S 4 6.000 5.769 0.231
342 P 2 5.000 4.444 0.556
343 S 4 6.000 5.928 0.072
344 P 2 5.000 4.520 0.480
345 S 4 6.000 5.861 0.139
346 S 4 6.000 5.853 0.147
347 S 4 6.000 5.890 0.110
348 S 4 6.000 5.857 0.143
349 S 4 6.000 5.995 0.005
350 S 4 6.000 5.751 0.249
351 P 2 5.000 4.510 0.490
352 S 4 6.000 5.778 0.222
353 P 2 5.000 4.384 0.616
354 S 4 6.000 5.898 0.102
355 S 4 6.000 5.617 0.383
356 S 4 6.000 5.794 0.206
357 S 4 6.000 5.619 0.381
358 S 4 6.000 5.690 0.310
359 S 4 6.000 5.707 0.293
360 P 2 5.000 4.490 0.510
361 S 4 6.000 5.830 0.170
362 P 2 5.000 4.483 0.517
363 S 4 6.000 5.931 0.069
364 S 4 6.000 5.444 0.556
365 S 4 6.000 5.533 0.467
366 S 4 6.000 5.740 0.260
367 S 4 6.000 5.636 0.364
368 S 4 6.000 5.484 0.516
369 P 2 5.000 4.450 0.550
370 S 4 6.000 5.734 0.266
371 P 2 5.000 4.446 0.554
372 S 4 6.000 5.783 0.217
373 S 4 6.000 5.765 0.235
374 S 4 6.000 5.912 0.088
375 S 4 6.000 5.495 0.505
376 S 4 6.000 5.472 0.528
377 S 4 6.000 5.475 0.525
Total Charge -0.004
!-----------------------------------------------------------------------------!
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.2328411085 312.7671588915
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5053.4280136777 -4740.6608662198
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999885665
Total charge density (r-space): 0.0000114335
Total Rho_soft + Rho0_soft (g-space): -0.0000109607
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -8422.508272202252556
STRESS TENSOR [GPa]
X Y Z
X 0.40022706 -0.25306850 -0.13539138
Y -0.25306850 -0.16821164 0.27395385
Z -0.13539138 0.27395385 -0.13694957
1/3 Trace(stress tensor): 3.16886172E-02
Det(stress tensor) : 9.80984190E-03
EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
-0.43869807 -0.03903836 0.57280228
0.12746582 0.50517178 0.85355371
0.76213761 0.50084917 -0.41023940
-0.63474304 0.70281689 -0.32116926
-------- Informations at step = 5 ------------
Optimization Method = BFGS
Total Energy = -8422.5082722023
Internal Pressure [bar] = 316.8861724886
Real energy change = -1.4175832839
Predicted change in energy = -1.3498212599
Scaling factor = 0.3949850934
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 394.269
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.1271821168
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0938476105
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0153366175
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = 216.8861724886
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 6
--------------------------
Step is scaled; Scaling factor = 0.51095
CELL| Volume [angstrom^3]: 8298.524
CELL| Vector a [angstrom]: 20.246 0.000 0.000 |a| = 20.246
CELL| Vector b [angstrom]: 0.000 20.246 0.000 |b| = 20.246
CELL| Vector c [angstrom]: 0.000 0.000 20.246 |c| = 20.246
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
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 11856516 cutoff [a.u.] 250.00
count for grid 2: 6125875 cutoff [a.u.] 83.33
count for grid 3: 5794629 cutoff [a.u.] 27.78
count for grid 4: 2237930 cutoff [a.u.] 9.26
count for grid 5: 598637 cutoff [a.u.] 3.09
total gridlevel count : 26613587
PW_GRID| Information for grid number 1563
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 144 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 250.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -137 137 Points: 275
PW_GRID| Bounds 2 -137 137 Points: 275
PW_GRID| Bounds 3 -137 137 Points: 275
PW_GRID| Volume element (a.u.^3) 0.2693E-02 Volume (a.u.^3) 56001.2173
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 144422.7 144650 144375
PW_GRID| G-Rays 525.2 526 525
PW_GRID| Real Space Points 144422.7 151250 75625
PW_GRID| Information for grid number 1564
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 144 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 83.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -80 79 Points: 160
PW_GRID| Bounds 2 -80 79 Points: 160
PW_GRID| Bounds 3 -80 79 Points: 160
PW_GRID| Volume element (a.u.^3) 0.1367E-01 Volume (a.u.^3) 56001.2173
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 28444.4 28800 28160
PW_GRID| G-Rays 177.8 180 176
PW_GRID| Real Space Points 28444.4 51200 25600
PW_GRID| Information for grid number 1565
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 27.8
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -48 47 Points: 96
PW_GRID| Bounds 2 -48 47 Points: 96
PW_GRID| Bounds 3 -48 47 Points: 96
PW_GRID| Volume element (a.u.^3) 0.6330E-01 Volume (a.u.^3) 56001.2173
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 6144.0 6240 6048
PW_GRID| G-Rays 64.0 65 63
PW_GRID| Real Space Points 6144.0 6144 6144
PW_GRID| Information for grid number 1566
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 9.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -27 26 Points: 54
PW_GRID| Bounds 2 -27 26 Points: 54
PW_GRID| Bounds 3 -27 26 Points: 54
PW_GRID| Volume element (a.u.^3) 0.3556 Volume (a.u.^3) 56001.2173
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 1093.5 1188 1026
PW_GRID| G-Rays 20.2 22 19
PW_GRID| Real Space Points 1093.5 1350 864
PW_GRID| Information for grid number 1567
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 3.1
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -16 15 Points: 32
PW_GRID| Bounds 2 -16 15 Points: 32
PW_GRID| Bounds 3 -16 15 Points: 32
PW_GRID| Volume element (a.u.^3) 1.709 Volume (a.u.^3) 56001.2173
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 227.6 256 192
PW_GRID| G-Rays 7.1 8 6
PW_GRID| Real Space Points 227.6 288 128
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1563
RS_GRID| Bounds 1 -137 137 Points: 275
RS_GRID| Bounds 2 -137 137 Points: 275
RS_GRID| Bounds 3 -137 137 Points: 275
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 28
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 28
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 28
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 124.8 125 124
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 101.8 102 101
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 101.8 102 101
RS_GRID| Information for grid number 1564
RS_GRID| Bounds 1 -80 79 Points: 160
RS_GRID| Bounds 2 -80 79 Points: 160
RS_GRID| Bounds 3 -80 79 Points: 160
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 26
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 26
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 26
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 92.0 92 92
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 78.7 79 78
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 78.7 79 78
RS_GRID| Information for grid number 1565
RS_GRID| Bounds 1 -48 47 Points: 96
RS_GRID| Bounds 2 -48 47 Points: 96
RS_GRID| Bounds 3 -48 47 Points: 96
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 1566
RS_GRID| Bounds 1 -27 26 Points: 54
RS_GRID| Bounds 2 -27 26 Points: 54
RS_GRID| Bounds 3 -27 26 Points: 54
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 1567
RS_GRID| Bounds 1 -16 15 Points: 32
RS_GRID| Bounds 2 -16 15 Points: 32
RS_GRID| Bounds 3 -16 15 Points: 32
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 201411
Total number of matrix elements: 62993742
Average number of particle pairs: 1399
Maximum number of particle pairs: 1733
Average number of matrix element: 437457
Maximum number of matrix elements: 485861
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 71184
Percentage non-zero blocks: 99.90
Average number of blocks per CPU: 495
Maximum number of blocks per CPU: 615
Average number of matrix elements per CPU: 160145
Maximum number of matrix elements per CPU: 180098
Number of electrons: 2552
Number of occupied orbitals: 1276
Number of molecular orbitals: 1276
Number of orbital functions: 6786
Number of independent orbital functions: 6786
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
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.5349297560 312.4650702440
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5160.8236467943 -4848.3585904183
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999861320
Total charge density (r-space): 0.0000138680
Total Rho_soft + Rho0_soft (g-space): -0.0000084872
1 OT CG 0.80E-01 8.4 0.00160457 -8422.3204702564 -8.42E+03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.6177852775 313.3822147225
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5109.7828949588 -4796.4006939393
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999862969
Total charge density (r-space): 0.0000137031
Total Rho_soft + Rho0_soft (g-space): -0.0000086431
2 OT LS 0.51E-01 5.7 -8422.7118859243
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.9511182121 313.0488817879
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5127.6684608592 -4814.6195928213
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999862499
Total charge density (r-space): 0.0000137501
Total Rho_soft + Rho0_soft (g-space): -0.0000085994
3 OT CG 0.51E-01 7.7 0.00088288 -8422.8820165914 -5.62E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.7521165334 313.2478834666
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5119.3062008120 -4806.0583310832
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999862622
Total charge density (r-space): 0.0000137378
Total Rho_soft + Rho0_soft (g-space): -0.0000086096
4 OT LS 0.41E-01 6.0 -8423.0092964425
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.7950934472 313.2049065528
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5120.9536839432 -4807.7487911287
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999862617
Total charge density (r-space): 0.0000137383
Total Rho_soft + Rho0_soft (g-space): -0.0000086095
5 OT CG 0.41E-01 7.9 0.00088128 -8423.0188341518 -1.37E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.6879545469 313.3120454531
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5118.3463422907 -4805.0343105857
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999862519
Total charge density (r-space): 0.0000137481
Total Rho_soft + Rho0_soft (g-space): -0.0000085986
6 OT LS 0.27E-01 5.9 -8423.0887053175
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.7250510394 313.2749489606
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5119.0579709859 -4805.7830357680
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999862573
Total charge density (r-space): 0.0000137427
Total Rho_soft + Rho0_soft (g-space): -0.0000086044
7 OT CG 0.27E-01 7.8 0.00070620 -8423.1103156188 -9.15E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.7215711483 313.2784288517
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5120.0240476712 -4806.7456325698
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999862497
Total charge density (r-space): 0.0000137503
Total Rho_soft + Rho0_soft (g-space): -0.0000085968
8 OT LS 0.45E-01 6.0 -8423.1926545650
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.7180677384 313.2819322616
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5120.8906773731 -4807.6087588690
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999862425
Total charge density (r-space): 0.0000137575
Total Rho_soft + Rho0_soft (g-space): -0.0000085895
9 OT CG 0.45E-01 7.8 0.00063451 -8423.2082119518 -9.79E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.7640246324 313.2359753676
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5124.4990825350 -4811.2631209443
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999862231
Total charge density (r-space): 0.0000137769
Total Rho_soft + Rho0_soft (g-space): -0.0000085705
10 OT LS 0.32E-01 6.0 -8423.2548983196
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.7513222753 313.2486777247
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5123.3229474692 -4810.0742835144
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999862302
Total charge density (r-space): 0.0000137698
Total Rho_soft + Rho0_soft (g-space): -0.0000085775
11 OT CG 0.32E-01 7.9 0.00046623 -8423.2643121505 -5.61E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.7952025955 313.2047974045
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5125.2741370593 -4812.0693534355
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999862194
Total charge density (r-space): 0.0000137806
Total Rho_soft + Rho0_soft (g-space): -0.0000085671
12 OT LS 0.40E-01 6.1 -8423.3007403845
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.8063020641 313.1936979359
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5125.8268791704 -4812.6331950184
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999862161
Total charge density (r-space): 0.0000137839
Total Rho_soft + Rho0_soft (g-space): -0.0000085639
13 OT CG 0.40E-01 7.9 0.00040136 -8423.3023673177 -3.81E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.8590389047 313.1409610953
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5127.6225044869 -4814.4815571882
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999862033
Total charge density (r-space): 0.0000137967
Total Rho_soft + Rho0_soft (g-space): -0.0000085517
14 OT LS 0.35E-01 6.1 -8423.3259485547
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.8516748240 313.1483251760
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5127.3475081694 -4814.1991967880
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999862054
Total charge density (r-space): 0.0000137946
Total Rho_soft + Rho0_soft (g-space): -0.0000085536
15 OT CG 0.35E-01 8.0 0.00032603 -8423.3266033052 -2.42E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.8751310438 313.1248689562
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5127.5805505452 -4814.4556953895
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999861996
Total charge density (r-space): 0.0000138004
Total Rho_soft + Rho0_soft (g-space): -0.0000085480
16 OT LS 0.40E-01 6.1 -8423.3445822152
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.8784456875 313.1215543125
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5127.6269669263 -4814.5054264152
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999861986
Total charge density (r-space): 0.0000138014
Total Rho_soft + Rho0_soft (g-space): -0.0000085471
17 OT CG 0.40E-01 8.0 0.00032470 -8423.3448707203 -1.83E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.8866894324 313.1133105676
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5127.0403620404 -4813.9270652793
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999861935
Total charge density (r-space): 0.0000138065
Total Rho_soft + Rho0_soft (g-space): -0.0000085421
18 OT LS 0.37E-01 6.2 -8423.3614378046
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.8860519024 313.1139480976
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5127.0777837736 -4813.9638494820
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999861940
Total charge density (r-space): 0.0000138060
Total Rho_soft + Rho0_soft (g-space): -0.0000085426
19 OT CG 0.37E-01 8.1 0.00028518 -8423.3615568984 -1.67E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.8769069396 313.1230930604
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5126.3911800265 -4813.2681007755
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999861906
Total charge density (r-space): 0.0000138094
Total Rho_soft + Rho0_soft (g-space): -0.0000085391
20 OT LS 0.50E-01 6.2 -8423.3779672569
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.8736416905 313.1263583095
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5126.1695846325 -4813.0432401340
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999861890
Total charge density (r-space): 0.0000138110
Total Rho_soft + Rho0_soft (g-space): -0.0000085375
21 OT CG 0.50E-01 8.2 0.00025563 -8423.3793183877 -1.78E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.8586491282 313.1413508718
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5126.3915721367 -4813.2502350842
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999861806
Total charge density (r-space): 0.0000138194
Total Rho_soft + Rho0_soft (g-space): -0.0000085290
22 OT LS 0.43E-01 6.2 -8423.3913289414
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.8607014873 313.1392985127
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5126.3476247865 -4813.2083400919
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999861819
Total charge density (r-space): 0.0000138181
Total Rho_soft + Rho0_soft (g-space): -0.0000085302
23 OT CG 0.43E-01 8.2 0.00022319 -8423.3916380802 -1.23E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.8518082136 313.1481917864
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5127.2246361192 -4814.0764581580
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999861747
Total charge density (r-space): 0.0000138253
Total Rho_soft + Rho0_soft (g-space): -0.0000085230
24 OT LS 0.37E-01 6.3 -8423.3994030397
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.8530988859 313.1469011141
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5127.0888925392 -4813.9420052492
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999861759
Total charge density (r-space): 0.0000138241
Total Rho_soft + Rho0_soft (g-space): -0.0000085241
25 OT CG 0.37E-01 8.4 0.00021964 -8423.3996356281 -8.00E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.8446767199 313.1553232801
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5127.9252167114 -4814.7699072596
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999861717
Total charge density (r-space): 0.0000138283
Total Rho_soft + Rho0_soft (g-space): -0.0000085198
26 OT LS 0.35E-01 6.3 -8423.4069866827
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.8450833292 313.1549166708
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5127.8827586798 -4814.7278558372
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999861719
Total charge density (r-space): 0.0000138281
Total Rho_soft + Rho0_soft (g-space): -0.0000085201
27 OT CG 0.35E-01 8.4 0.00016667 -8423.4070051286 -7.37E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.8367561289 313.1632438711
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5127.9155367142 -4814.7523066705
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999861726
Total charge density (r-space): 0.0000138274
Total Rho_soft + Rho0_soft (g-space): -0.0000085206
28 OT LS 0.42E-01 6.4 -8423.4119243938
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.8351716641 313.1648283359
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5127.9262143370 -4814.7613998286
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999861726
Total charge density (r-space): 0.0000138274
Total Rho_soft + Rho0_soft (g-space): -0.0000085207
29 OT CG 0.42E-01 8.4 0.00017174 -8423.4120528815 -5.05E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.8231655714 313.1768344286
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5127.4823924153 -4814.3055718114
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999861753
Total charge density (r-space): 0.0000138247
Total Rho_soft + Rho0_soft (g-space): -0.0000085232
30 OT LS 0.43E-01 6.5 -8423.4175072483
Leaving inner SCF loop after reaching 30 steps.
Electronic density on regular grids: -2238.8231655714 313.1768344286
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5127.4823924153 -4814.3055718114
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999861753
Total charge density (r-space): 0.0000138247
Total Rho_soft + Rho0_soft (g-space): -0.0000085232
Overlap energy of the core charge distribution: 0.00000063166996
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5305.17736742007764
Hartree energy: 6235.81950752419471
Exchange-correlation energy: -1089.18392347236727
GAPW| Exc from hard and soft atomic rho1: -400.86962516987199
GAPW| local Eh = 1 center integrals: 48.81017833840666
Total energy: -8423.41750724829944
outer SCF iter = 1 RMS gradient = 0.17E-03 energy = -8423.4175072483
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.8229510764 313.1770489236
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5127.4751574476 -4814.2981223487
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999861753
Total charge density (r-space): 0.0000138247
Total Rho_soft + Rho0_soft (g-space): -0.0000085233
1 OT CG 0.80E-01 18.5 0.00015862 -8423.4175091560 -5.46E-03
Trace(PS): 2552.0000000002
Electronic density on regular grids: -2238.8260155979 313.1739844021
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5126.9772656184 -4813.8032950447
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999861716
Total charge density (r-space): 0.0000138284
Total Rho_soft + Rho0_soft (g-space): -0.0000085196
2 OT LS 0.25E-01 5.9 -8423.4068134641
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.8243005330 313.1756994670
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5127.3113230782 -4814.1356374367
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999861744
Total charge density (r-space): 0.0000138256
Total Rho_soft + Rho0_soft (g-space): -0.0000085224
3 OT CG 0.25E-01 8.0 0.00011726 -8423.4202077759 -2.70E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.8262579250 313.1737420750
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5127.1322327115 -4813.9585044630
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999861734
Total charge density (r-space): 0.0000138266
Total Rho_soft + Rho0_soft (g-space): -0.0000085214
4 OT LS 0.58E-01 6.2 -8423.4225248877
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.8287868882 313.1712131118
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5126.9026115280 -4813.7314122442
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999861720
Total charge density (r-space): 0.0000138280
Total Rho_soft + Rho0_soft (g-space): -0.0000085200
5 OT CG 0.58E-01 8.2 0.00011465 -8423.4236456597 -3.44E-03
Trace(PS): 2552.0000000003
Electronic density on regular grids: -2238.8352988381 313.1647011619
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5126.7255705764 -4813.5608832443
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999861701
Total charge density (r-space): 0.0000138299
Total Rho_soft + Rho0_soft (g-space): -0.0000085182
6 OT LS 0.61E-01 5.9 -8423.4271220028
Trace(PS): 2552.0000000004
Electronic density on regular grids: -2238.8356985318 313.1643014682
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5126.7164303157 -4813.5521426775
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999861700
Total charge density (r-space): 0.0000138300
Total Rho_soft + Rho0_soft (g-space): -0.0000085181
7 OT CG 0.61E-01 7.9 0.00013985 -8423.4271334335 -3.49E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.8458974719 313.1541025281
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5126.8864035092 -4813.7323148145
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999861666
Total charge density (r-space): 0.0000138334
Total Rho_soft + Rho0_soft (g-space): -0.0000085148
8 OT LS 0.41E-01 5.8 -8423.4297744144
Trace(PS): 2552.0000000074
Electronic density on regular grids: -2238.8424665893 313.1575334107
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5126.8134400538 -4813.6559204679
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999861752
Total charge density (r-space): 0.0000138248
Total Rho_soft + Rho0_soft (g-space): -0.0000085233
9 OT CG 0.41E-01 7.9 0.00011017 -8423.4306136188 -3.48E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.8431040540 313.1568959460
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5127.0304046480 -4813.8735225352
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999861668
Total charge density (r-space): 0.0000138332
Total Rho_soft + Rho0_soft (g-space): -0.0000085150
10 OT LS 0.47E-01 6.0 -8423.4330262668
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.8431970503 313.1568029497
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5127.0614348968 -4813.9046457804
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999861666
Total charge density (r-space): 0.0000138334
Total Rho_soft + Rho0_soft (g-space): -0.0000085148
11 OT CG 0.47E-01 8.1 0.00010580 -8423.4330596664 -2.45E-03
Trace(PS): 2551.9999999999
Electronic density on regular grids: -2238.8381982380 313.1618017620
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5127.2559942903 -4814.0942063632
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999861652
Total charge density (r-space): 0.0000138348
Total Rho_soft + Rho0_soft (g-space): -0.0000085133
12 OT LS 0.45E-01 6.0 -8423.4352518351
Trace(PS): 2551.9999999999
Electronic density on regular grids: -2238.8383328180 313.1616671820
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5127.2502446524 -4814.0885913051
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999861652
Total charge density (r-space): 0.0000138348
Total Rho_soft + Rho0_soft (g-space): -0.0000085133
13 OT CG 0.45E-01 8.7 0.00009773 -8423.4352535519 -2.19E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.8302261740 313.1697738260
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5127.2549705696 -4814.0852105800
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999861635
Total charge density (r-space): 0.0000138365
Total Rho_soft + Rho0_soft (g-space): -0.0000085116
14 OT LS 0.46E-01 6.4 -8423.4371482511
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.8301292735 313.1698707265
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5127.2551745170 -4814.0853176269
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999861635
Total charge density (r-space): 0.0000138365
Total Rho_soft + Rho0_soft (g-space): -0.0000085116
15 OT CG 0.46E-01 8.5 0.00009512 -8423.4371485424 -1.89E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.8225931814 313.1774068186
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5127.1586418421 -4813.9812488622
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999861613
Total charge density (r-space): 0.0000138387
Total Rho_soft + Rho0_soft (g-space): -0.0000085093
16 OT LS 0.54E-01 6.5 -8423.4392279861
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.8212066003 313.1787933997
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5127.1434871253 -4813.9647075648
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999861609
Total charge density (r-space): 0.0000138391
Total Rho_soft + Rho0_soft (g-space): -0.0000085088
17 OT CG 0.54E-01 8.5 0.00010199 -8423.4392815563 -2.13E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.8167593159 313.1832406841
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5127.1318404903 -4813.9486136488
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999861574
Total charge density (r-space): 0.0000138426
Total Rho_soft + Rho0_soft (g-space): -0.0000085052
18 OT LS 0.47E-01 6.6 -8423.4413401090
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.8173351920 313.1826648080
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5127.1298950273 -4813.9472440614
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999861579
Total charge density (r-space): 0.0000138421
Total Rho_soft + Rho0_soft (g-space): -0.0000085058
19 OT CG 0.47E-01 8.6 0.00009217 -8423.4413949847 -2.11E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.8196264422 313.1803735578
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5127.3132006004 -4814.1328408874
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999861552
Total charge density (r-space): 0.0000138448
Total Rho_soft + Rho0_soft (g-space): -0.0000085031
20 OT LS 0.46E-01 6.6 -8423.4430715730
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.8195600376 313.1804399624
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5127.3078556612 -4814.1274295435
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999861552
Total charge density (r-space): 0.0000138448
Total Rho_soft + Rho0_soft (g-space): -0.0000085032
21 OT CG 0.46E-01 8.8 0.00008050 -8423.4430728816 -1.68E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.8231215145 313.1768784855
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5127.5292295226 -4814.3523648835
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999861537
Total charge density (r-space): 0.0000138463
Total Rho_soft + Rho0_soft (g-space): -0.0000085016
22 OT LS 0.46E-01 6.7 -8423.4443701770
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.8231728599 313.1768271401
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5127.5324717460 -4814.3556584522
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999861536
Total charge density (r-space): 0.0000138464
Total Rho_soft + Rho0_soft (g-space): -0.0000085016
23 OT CG 0.46E-01 8.8 0.00007243 -8423.4443704229 -1.30E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.8246930818 313.1753069182
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5127.6406965910 -4814.4654035196
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999861532
Total charge density (r-space): 0.0000138468
Total Rho_soft + Rho0_soft (g-space): -0.0000085011
24 OT LS 0.49E-01 6.7 -8423.4454791301
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.8247884426 313.1752115574
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5127.6475839980 -4814.4723862875
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999861531
Total charge density (r-space): 0.0000138469
Total Rho_soft + Rho0_soft (g-space): -0.0000085011
25 OT CG 0.49E-01 8.7 0.00006903 -8423.4454825705 -1.11E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.8242034248 313.1757965752
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5127.6370947167 -4814.4613119891
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999861524
Total charge density (r-space): 0.0000138476
Total Rho_soft + Rho0_soft (g-space): -0.0000085004
26 OT LS 0.47E-01 6.7 -8423.4464505265
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.8242224454 313.1757775546
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5127.6371085165 -4814.4613448094
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999861524
Total charge density (r-space): 0.0000138476
Total Rho_soft + Rho0_soft (g-space): -0.0000085004
27 OT CG 0.47E-01 8.9 0.00006416 -8423.4464522053 -9.70E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.8234629944 313.1765370056
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5127.6347743349 -4814.4582511791
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999861502
Total charge density (r-space): 0.0000138498
Total Rho_soft + Rho0_soft (g-space): -0.0000084982
28 OT LS 0.48E-01 6.9 -8423.4473095868
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.8234473505 313.1765526495
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5127.6349266936 -4814.4583878939
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999861502
Total charge density (r-space): 0.0000138498
Total Rho_soft + Rho0_soft (g-space): -0.0000084981
29 OT CG 0.48E-01 8.9 0.00005926 -8423.4473100814 -8.58E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.8239970716 313.1760029284
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5127.7535971052 -4814.5776080306
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999861463
Total charge density (r-space): 0.0000138537
Total Rho_soft + Rho0_soft (g-space): -0.0000084942
30 OT LS 0.49E-01 6.8 -8423.4480586464
Leaving inner SCF loop after reaching 30 steps.
Electronic density on regular grids: -2238.8239970716 313.1760029284
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5127.7535971052 -4814.5776080306
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999861463
Total charge density (r-space): 0.0000138537
Total Rho_soft + Rho0_soft (g-space): -0.0000084942
Overlap energy of the core charge distribution: 0.00000063166996
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5305.05586740105900
Hartree energy: 6235.96041077157133
Exchange-correlation energy: -1089.22803248972127
GAPW| Exc from hard and soft atomic rho1: -400.87043098868412
GAPW| local Eh = 1 center integrals: 48.80513854809378
Total energy: -8423.44805864641967
outer SCF iter = 2 RMS gradient = 0.59E-04 energy = -8423.4480586464
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.8240123294 313.1759876706
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5127.7565697233 -4814.5805959065
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999861462
Total charge density (r-space): 0.0000138538
Total Rho_soft + Rho0_soft (g-space): -0.0000084942
1 OT CG 0.80E-01 19.4 0.00005854 -8423.4480590418 -7.49E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.8244499917 313.1755500083
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5127.8219754858 -4814.6464393317
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999861458
Total charge density (r-space): 0.0000138542
Total Rho_soft + Rho0_soft (g-space): -0.0000084938
2 OT LS 0.24E-01 6.3 -8423.4465499490
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.8241906926 313.1758093074
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5127.7755240339 -4814.5997285803
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999861461
Total charge density (r-space): 0.0000138539
Total Rho_soft + Rho0_soft (g-space): -0.0000084941
3 OT CG 0.24E-01 8.4 0.00003982 -8423.4484219646 -3.63E-04
*** SCF run converged in 3 steps ***
Electronic density on regular grids: -2238.8241906926 313.1758093074
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5127.7755240339 -4814.5997285803
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999861461
Total charge density (r-space): 0.0000138539
Total Rho_soft + Rho0_soft (g-space): -0.0000084941
Overlap energy of the core charge distribution: 0.00000063166996
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5305.05835923157338
Hartree energy: 6235.95742208304364
Exchange-correlation energy: -1089.22800907072701
GAPW| Exc from hard and soft atomic rho1: -400.87025191845498
GAPW| local Eh = 1 center integrals: 48.80506959868070
Total energy: -8423.44842196462196
outer SCF iter = 3 RMS gradient = 0.40E-04 energy = -8423.4484219646
outer SCF loop converged in 3 iterations or 63 steps
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.286222 0.713778
2 Na 1 8.508933 0.491067
3 Na 1 8.293030 0.706970
4 Na 1 8.726513 0.273487
5 Na 1 8.418161 0.581839
6 Na 1 8.396614 0.603386
7 Na 1 8.478745 0.521255
8 Na 1 8.460878 0.539122
9 Na 1 8.624369 0.375631
10 Na 1 8.648106 0.351894
11 Na 1 8.277507 0.722493
12 Na 1 8.286123 0.713877
13 Na 1 8.697537 0.302463
14 Na 1 8.234524 0.765476
15 Na 1 8.262305 0.737695
16 Na 1 9.051879 -0.051879
17 Na 1 8.444238 0.555762
18 Na 1 8.431689 0.568311
19 Na 1 8.596679 0.403321
20 Na 1 8.309097 0.690903
21 Na 1 8.435009 0.564991
22 Na 1 8.293036 0.706964
23 Na 1 8.551502 0.448498
24 Na 1 8.534839 0.465161
25 Na 1 8.598764 0.401236
26 Na 1 8.424781 0.575219
27 Na 1 8.261729 0.738271
28 Na 1 8.750659 0.249341
29 Na 1 8.327473 0.672527
30 Na 1 8.389891 0.610109
31 Na 1 8.437418 0.562582
32 Na 1 8.358058 0.641942
33 Na 1 8.246802 0.753198
34 Na 1 8.782053 0.217947
35 Na 1 8.389384 0.610616
36 Na 1 8.472150 0.527850
37 Na 1 8.471540 0.528460
38 Na 1 8.518095 0.481905
39 Na 1 8.501760 0.498240
40 Na 1 8.561660 0.438340
41 Na 1 8.227305 0.772695
42 Na 1 8.559268 0.440732
43 Na 1 8.423273 0.576727
44 Na 1 8.454262 0.545738
45 Na 1 8.337072 0.662928
46 Na 1 8.451659 0.548341
47 Na 1 8.769124 0.230876
48 Na 1 8.589445 0.410555
49 Na 1 8.368804 0.631196
50 Na 1 8.434708 0.565292
51 Na 1 8.316795 0.683205
52 Na 1 8.389178 0.610822
53 Na 1 8.421048 0.578952
54 Na 1 8.464621 0.535379
55 Na 1 8.839174 0.160826
56 Na 1 8.643978 0.356022
57 Na 1 8.493915 0.506085
58 Na 1 8.957118 0.042882
59 Na 1 8.633326 0.366674
60 Na 1 8.370363 0.629637
61 Na 1 8.304815 0.695185
62 Na 1 8.339070 0.660930
63 Na 1 8.452693 0.547307
64 Na 1 8.388508 0.611492
65 Na 1 8.391119 0.608881
66 Na 1 8.422858 0.577142
67 Na 1 8.845827 0.154173
68 Na 1 8.594302 0.405698
69 Na 1 8.357245 0.642755
70 Na 1 8.595446 0.404554
71 Na 1 8.472224 0.527776
72 Na 1 8.505078 0.494922
73 Na 1 8.305473 0.694527
74 Na 1 8.343287 0.656713
75 Na 1 8.385390 0.614610
76 Na 1 8.287720 0.712280
77 Na 1 8.353718 0.646282
78 Na 1 8.285563 0.714437
79 Na 1 8.341454 0.658546
80 Na 1 8.635150 0.364850
81 Na 1 8.474610 0.525390
82 Na 1 8.460654 0.539346
83 Na 1 8.480857 0.519143
84 Na 1 8.284418 0.715582
85 Na 1 8.938372 0.061628
86 Na 1 8.585733 0.414267
87 Na 1 8.538459 0.461541
88 Na 1 8.291764 0.708236
89 Na 1 8.334813 0.665187
90 Na 1 8.300581 0.699419
91 Na 1 8.616301 0.383699
92 Na 1 8.284211 0.715789
93 Na 1 8.441951 0.558049
94 Na 1 8.564332 0.435668
95 Na 1 8.708678 0.291322
96 Na 1 8.189195 0.810805
97 Na 1 8.658494 0.341506
98 Na 1 8.440252 0.559748
99 Na 1 8.351607 0.648393
100 Na 1 8.584638 0.415362
101 Na 1 8.512567 0.487433
102 Na 1 8.350763 0.649237
103 Na 1 8.294555 0.705445
104 Na 1 8.754110 0.245890
105 Na 1 8.463230 0.536770
106 Na 1 8.217467 0.782533
107 Na 1 8.619139 0.380861
108 Na 1 8.315096 0.684904
109 Na 1 8.379418 0.620582
110 Na 1 8.306036 0.693964
111 Na 1 8.424149 0.575851
112 Na 1 8.628033 0.371967
113 Na 1 8.460099 0.539901
114 Na 1 8.608085 0.391915
115 Na 1 8.491837 0.508163
116 Na 1 8.343263 0.656737
117 P 2 4.130544 0.869456
118 O 3 6.594553 -0.594553
119 O 3 6.599657 -0.599657
120 O 3 6.394381 -0.394381
121 O 3 6.819113 -0.819113
122 P 2 4.241807 0.758193
123 O 3 6.727516 -0.727516
124 O 3 6.556020 -0.556020
125 O 3 6.931429 -0.931429
126 P 2 4.107020 0.892980
127 O 3 6.613770 -0.613770
128 O 3 6.731486 -0.731486
129 O 3 6.414895 -0.414895
130 O 3 6.408575 -0.408575
131 P 2 4.126257 0.873743
132 O 3 6.566433 -0.566433
133 O 3 6.220707 -0.220707
134 O 3 6.233462 -0.233462
135 P 2 4.214963 0.785037
136 O 3 6.647889 -0.647889
137 O 3 6.551888 -0.551888
138 O 3 6.507060 -0.507060
139 O 3 6.633370 -0.633370
140 P 2 4.042363 0.957637
141 O 3 6.627617 -0.627617
142 O 3 6.221127 -0.221127
143 O 3 6.224216 -0.224216
144 P 2 4.248919 0.751081
145 O 3 6.869395 -0.869395
146 O 3 6.659726 -0.659726
147 O 3 6.493501 -0.493501
148 O 3 6.627913 -0.627913
149 P 2 4.302848 0.697152
150 O 3 6.777740 -0.777740
151 O 3 6.424742 -0.424742
152 O 3 6.313808 -0.313808
153 P 2 4.127940 0.872060
154 O 3 6.941676 -0.941676
155 O 3 6.537192 -0.537192
156 O 3 6.298331 -0.298331
157 O 3 6.600518 -0.600518
158 P 2 4.316308 0.683692
159 O 3 6.703513 -0.703513
160 O 3 6.303896 -0.303896
161 O 3 6.747508 -0.747508
162 P 2 4.098791 0.901209
163 O 3 6.767886 -0.767886
164 O 3 6.723076 -0.723076
165 O 3 6.406732 -0.406732
166 O 3 6.674703 -0.674703
167 P 2 3.925894 1.074106
168 O 3 6.537722 -0.537722
169 O 3 6.302684 -0.302684
170 O 3 6.287372 -0.287372
171 P 2 4.095730 0.904270
172 O 3 6.678176 -0.678176
173 O 3 6.825104 -0.825104
174 O 3 6.571174 -0.571174
175 O 3 6.779563 -0.779563
176 P 2 4.210760 0.789240
177 O 3 6.749571 -0.749571
178 O 3 6.569595 -0.569595
179 O 3 6.561655 -0.561655
180 P 2 3.924501 1.075499
181 O 3 6.418989 -0.418989
182 O 3 6.844394 -0.844394
183 O 3 6.424506 -0.424506
184 O 3 6.799156 -0.799156
185 P 2 4.269002 0.730998
186 O 3 6.734463 -0.734463
187 O 3 6.231341 -0.231341
188 O 3 6.298657 -0.298657
189 P 2 4.162059 0.837941
190 O 3 6.685900 -0.685900
191 O 3 6.484531 -0.484531
192 O 3 6.360716 -0.360716
193 O 3 6.616198 -0.616198
194 P 2 4.005738 0.994262
195 O 3 6.542030 -0.542030
196 O 3 6.691627 -0.691627
197 O 3 6.869681 -0.869681
198 P 2 4.083961 0.916039
199 O 3 6.465290 -0.465290
200 O 3 6.684642 -0.684642
201 O 3 6.369946 -0.369946
202 O 3 6.461899 -0.461899
203 P 2 4.230441 0.769559
204 O 3 6.258250 -0.258250
205 O 3 6.597692 -0.597692
206 O 3 6.586268 -0.586268
207 P 2 4.002771 0.997229
208 O 3 6.495712 -0.495712
209 O 3 6.742921 -0.742921
210 O 3 6.297157 -0.297157
211 O 3 6.637220 -0.637220
212 P 2 4.227378 0.772622
213 O 3 6.568803 -0.568803
214 O 3 6.444835 -0.444835
215 O 3 6.593340 -0.593340
216 P 2 4.218176 0.781824
217 O 3 6.651580 -0.651580
218 O 3 6.505497 -0.505497
219 O 3 6.250864 -0.250864
220 O 3 6.301503 -0.301503
221 P 2 4.299325 0.700675
222 O 3 6.674092 -0.674092
223 O 3 6.375047 -0.375047
224 O 3 6.725164 -0.725164
225 P 2 4.749989 0.250011
226 S 4 6.115889 -0.115889
227 P 2 4.705325 0.294675
228 S 4 6.452717 -0.452717
229 S 4 6.340346 -0.340346
230 S 4 6.580982 -0.580982
231 S 4 6.536108 -0.536108
232 S 4 6.251678 -0.251678
233 S 4 6.253309 -0.253309
234 P 2 4.555066 0.444934
235 S 4 6.300304 -0.300304
236 P 2 4.722969 0.277031
237 S 4 6.318153 -0.318153
238 S 4 6.341089 -0.341089
239 S 4 6.015919 -0.015919
240 S 4 6.415123 -0.415123
241 S 4 6.428050 -0.428050
242 S 4 6.427106 -0.427106
243 P 2 4.695611 0.304389
244 S 4 6.081031 -0.081031
245 P 2 4.700281 0.299719
246 S 4 6.620024 -0.620024
247 S 4 6.620100 -0.620100
248 S 4 6.269739 -0.269739
249 S 4 6.554212 -0.554212
250 S 4 6.527825 -0.527825
251 S 4 6.313366 -0.313366
252 P 2 4.746875 0.253125
253 S 4 6.261693 -0.261693
254 P 2 4.667342 0.332658
255 S 4 6.447948 -0.447948
256 S 4 6.205380 -0.205380
257 S 4 6.545550 -0.545550
258 S 4 6.490212 -0.490212
259 S 4 6.336320 -0.336320
260 S 4 6.193272 -0.193272
261 P 2 4.731825 0.268175
262 S 4 6.389761 -0.389761
263 P 2 4.761893 0.238107
264 S 4 6.136340 -0.136340
265 S 4 6.438101 -0.438101
266 S 4 6.305730 -0.305730
267 S 4 6.340398 -0.340398
268 S 4 6.253335 -0.253335
269 S 4 6.068836 -0.068836
270 P 2 4.640592 0.359408
271 S 4 6.147064 -0.147064
272 P 2 4.685803 0.314197
273 S 4 6.385376 -0.385376
274 S 4 6.362065 -0.362065
275 S 4 6.280544 -0.280544
276 S 4 6.536447 -0.536447
277 S 4 6.489245 -0.489245
278 S 4 6.601896 -0.601896
279 P 2 4.707768 0.292232
280 S 4 6.329679 -0.329679
281 P 2 4.656580 0.343420
282 S 4 6.540800 -0.540800
283 S 4 6.503469 -0.503469
284 S 4 6.311453 -0.311453
285 S 4 6.643597 -0.643597
286 S 4 6.414016 -0.414016
287 S 4 6.402136 -0.402136
288 P 2 4.777651 0.222349
289 S 4 6.216071 -0.216071
290 P 2 4.802109 0.197891
291 S 4 6.241231 -0.241231
292 S 4 6.548833 -0.548833
293 S 4 6.004325 -0.004325
294 S 4 6.225550 -0.225550
295 S 4 6.158802 -0.158802
296 S 4 6.398934 -0.398934
297 P 2 4.742266 0.257734
298 S 4 6.185890 -0.185890
299 P 2 4.681310 0.318690
300 S 4 6.501899 -0.501899
301 S 4 6.402830 -0.402830
302 S 4 6.651587 -0.651587
303 S 4 6.413202 -0.413202
304 S 4 6.337189 -0.337189
305 S 4 6.467040 -0.467040
306 P 2 4.645641 0.354359
307 S 4 6.190725 -0.190725
308 P 2 4.732034 0.267966
309 S 4 6.457887 -0.457887
310 S 4 6.548548 -0.548548
311 S 4 6.446194 -0.446194
312 S 4 6.573375 -0.573375
313 S 4 6.416357 -0.416357
314 S 4 6.163241 -0.163241
315 P 2 4.586973 0.413027
316 S 4 6.392901 -0.392901
317 P 2 4.550723 0.449277
318 S 4 6.457445 -0.457445
319 S 4 6.505732 -0.505732
320 S 4 6.519200 -0.519200
321 S 4 6.389887 -0.389887
322 S 4 6.467849 -0.467849
323 S 4 6.494134 -0.494134
324 P 2 4.657663 0.342337
325 S 4 6.267149 -0.267149
326 P 2 4.573607 0.426393
327 S 4 6.475212 -0.475212
328 S 4 6.630720 -0.630720
329 S 4 6.503437 -0.503437
330 S 4 6.607031 -0.607031
331 S 4 6.423388 -0.423388
332 S 4 6.406598 -0.406598
333 P 2 4.755121 0.244879
334 S 4 6.192404 -0.192404
335 P 2 4.770972 0.229028
336 S 4 6.353998 -0.353998
337 S 4 6.471637 -0.471637
338 S 4 6.484305 -0.484305
339 S 4 6.000816 -0.000816
340 S 4 6.543274 -0.543274
341 S 4 6.435761 -0.435761
342 P 2 4.754659 0.245341
343 S 4 6.157965 -0.157965
344 P 2 4.637558 0.362442
345 S 4 6.373667 -0.373667
346 S 4 6.389367 -0.389367
347 S 4 6.498131 -0.498131
348 S 4 6.343108 -0.343108
349 S 4 6.403933 -0.403933
350 S 4 6.512007 -0.512007
351 P 2 4.576150 0.423850
352 S 4 6.072175 -0.072175
353 P 2 4.771849 0.228151
354 S 4 6.365280 -0.365280
355 S 4 6.632818 -0.632818
356 S 4 6.401798 -0.401798
357 S 4 6.480238 -0.480238
358 S 4 6.450852 -0.450852
359 S 4 6.589997 -0.589997
360 P 2 4.624934 0.375066
361 S 4 6.151732 -0.151732
362 P 2 4.710618 0.289382
363 S 4 6.084101 -0.084101
364 S 4 6.453600 -0.453600
365 S 4 6.698357 -0.698357
366 S 4 6.329764 -0.329764
367 S 4 6.521865 -0.521865
368 S 4 6.402687 -0.402687
369 P 2 4.738705 0.261295
370 S 4 6.274921 -0.274921
371 P 2 4.673692 0.326308
372 S 4 6.419661 -0.419661
373 S 4 6.516117 -0.516117
374 S 4 6.300700 -0.300700
375 S 4 6.453155 -0.453155
376 S 4 6.564984 -0.564984
377 S 4 6.516603 -0.516603
# Total charge 2552.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.636 -0.636
2 Na 1 9.000 9.634 -0.634
3 Na 1 9.000 9.270 -0.270
4 Na 1 9.000 9.514 -0.514
5 Na 1 9.000 9.471 -0.471
6 Na 1 9.000 9.406 -0.406
7 Na 1 9.000 9.585 -0.585
8 Na 1 9.000 9.072 -0.072
9 Na 1 9.000 9.310 -0.310
10 Na 1 9.000 9.090 -0.090
11 Na 1 9.000 9.706 -0.706
12 Na 1 9.000 10.052 -1.052
13 Na 1 9.000 8.990 0.010
14 Na 1 9.000 9.377 -0.377
15 Na 1 9.000 9.941 -0.941
16 Na 1 9.000 9.062 -0.062
17 Na 1 9.000 10.030 -1.030
18 Na 1 9.000 9.109 -0.109
19 Na 1 9.000 9.421 -0.421
20 Na 1 9.000 9.697 -0.697
21 Na 1 9.000 9.533 -0.533
22 Na 1 9.000 9.302 -0.302
23 Na 1 9.000 9.162 -0.162
24 Na 1 9.000 9.632 -0.632
25 Na 1 9.000 9.519 -0.519
26 Na 1 9.000 10.569 -1.569
27 Na 1 9.000 9.855 -0.855
28 Na 1 9.000 9.734 -0.734
29 Na 1 9.000 9.385 -0.385
30 Na 1 9.000 9.603 -0.603
31 Na 1 9.000 9.581 -0.581
32 Na 1 9.000 9.121 -0.121
33 Na 1 9.000 9.361 -0.361
34 Na 1 9.000 9.228 -0.228
35 Na 1 9.000 9.197 -0.197
36 Na 1 9.000 9.864 -0.864
37 Na 1 9.000 9.636 -0.636
38 Na 1 9.000 9.183 -0.183
39 Na 1 9.000 9.281 -0.281
40 Na 1 9.000 9.343 -0.343
41 Na 1 9.000 9.544 -0.544
42 Na 1 9.000 9.401 -0.401
43 Na 1 9.000 9.282 -0.282
44 Na 1 9.000 9.623 -0.623
45 Na 1 9.000 9.674 -0.674
46 Na 1 9.000 9.216 -0.216
47 Na 1 9.000 9.312 -0.312
48 Na 1 9.000 9.529 -0.529
49 Na 1 9.000 10.109 -1.109
50 Na 1 9.000 9.437 -0.437
51 Na 1 9.000 9.568 -0.568
52 Na 1 9.000 9.636 -0.636
53 Na 1 9.000 10.175 -1.175
54 Na 1 9.000 9.463 -0.463
55 Na 1 9.000 9.101 -0.101
56 Na 1 9.000 9.631 -0.631
57 Na 1 9.000 9.909 -0.909
58 Na 1 9.000 8.990 0.010
59 Na 1 9.000 9.665 -0.665
60 Na 1 9.000 8.997 0.003
61 Na 1 9.000 9.355 -0.355
62 Na 1 9.000 9.412 -0.412
63 Na 1 9.000 9.144 -0.144
64 Na 1 9.000 9.586 -0.586
65 Na 1 9.000 10.139 -1.139
66 Na 1 9.000 9.271 -0.271
67 Na 1 9.000 9.252 -0.252
68 Na 1 9.000 10.166 -1.166
69 Na 1 9.000 9.675 -0.675
70 Na 1 9.000 9.306 -0.306
71 Na 1 9.000 9.070 -0.070
72 Na 1 9.000 9.240 -0.240
73 Na 1 9.000 9.468 -0.468
74 Na 1 9.000 9.546 -0.546
75 Na 1 9.000 9.544 -0.544
76 Na 1 9.000 9.304 -0.304
77 Na 1 9.000 9.244 -0.244
78 Na 1 9.000 9.594 -0.594
79 Na 1 9.000 9.271 -0.271
80 Na 1 9.000 9.338 -0.338
81 Na 1 9.000 9.388 -0.388
82 Na 1 9.000 9.830 -0.830
83 Na 1 9.000 9.267 -0.267
84 Na 1 9.000 9.421 -0.421
85 Na 1 9.000 9.073 -0.073
86 Na 1 9.000 9.256 -0.256
87 Na 1 9.000 9.253 -0.253
88 Na 1 9.000 9.583 -0.583
89 Na 1 9.000 9.762 -0.762
90 Na 1 9.000 9.292 -0.292
91 Na 1 9.000 9.117 -0.117
92 Na 1 9.000 9.574 -0.574
93 Na 1 9.000 9.629 -0.629
94 Na 1 9.000 9.509 -0.509
95 Na 1 9.000 9.218 -0.218
96 Na 1 9.000 9.133 -0.133
97 Na 1 9.000 9.600 -0.600
98 Na 1 9.000 9.311 -0.311
99 Na 1 9.000 9.404 -0.404
100 Na 1 9.000 9.332 -0.332
101 Na 1 9.000 9.457 -0.457
102 Na 1 9.000 9.062 -0.062
103 Na 1 9.000 9.841 -0.841
104 Na 1 9.000 9.190 -0.190
105 Na 1 9.000 9.684 -0.684
106 Na 1 9.000 9.639 -0.639
107 Na 1 9.000 9.411 -0.411
108 Na 1 9.000 9.223 -0.223
109 Na 1 9.000 9.224 -0.224
110 Na 1 9.000 9.714 -0.714
111 Na 1 9.000 9.769 -0.769
112 Na 1 9.000 9.366 -0.366
113 Na 1 9.000 9.039 -0.039
114 Na 1 9.000 9.016 -0.016
115 Na 1 9.000 9.759 -0.759
116 Na 1 9.000 9.650 -0.650
117 P 2 5.000 3.270 1.730
118 O 3 6.000 6.543 -0.543
119 O 3 6.000 6.365 -0.365
120 O 3 6.000 6.746 -0.746
121 O 3 6.000 6.331 -0.331
122 P 2 5.000 3.257 1.743
123 O 3 6.000 6.360 -0.360
124 O 3 6.000 6.410 -0.410
125 O 3 6.000 6.281 -0.281
126 P 2 5.000 3.280 1.720
127 O 3 6.000 6.405 -0.405
128 O 3 6.000 6.311 -0.311
129 O 3 6.000 6.749 -0.749
130 O 3 6.000 6.708 -0.708
131 P 2 5.000 3.338 1.662
132 O 3 6.000 6.527 -0.527
133 O 3 6.000 6.497 -0.497
134 O 3 6.000 6.508 -0.508
135 P 2 5.000 3.330 1.670
136 O 3 6.000 6.366 -0.366
137 O 3 6.000 6.717 -0.717
138 O 3 6.000 6.602 -0.602
139 O 3 6.000 6.291 -0.291
140 P 2 5.000 3.455 1.545
141 O 3 6.000 6.468 -0.468
142 O 3 6.000 6.362 -0.362
143 O 3 6.000 6.527 -0.527
144 P 2 5.000 3.308 1.692
145 O 3 6.000 6.151 -0.151
146 O 3 6.000 6.399 -0.399
147 O 3 6.000 6.726 -0.726
148 O 3 6.000 6.500 -0.500
149 P 2 5.000 3.534 1.466
150 O 3 6.000 6.544 -0.544
151 O 3 6.000 6.167 -0.167
152 O 3 6.000 6.349 -0.349
153 P 2 5.000 3.231 1.769
154 O 3 6.000 6.071 -0.071
155 O 3 6.000 6.592 -0.592
156 O 3 6.000 6.706 -0.706
157 O 3 6.000 6.260 -0.260
158 P 2 5.000 3.406 1.594
159 O 3 6.000 6.384 -0.384
160 O 3 6.000 6.479 -0.479
161 O 3 6.000 6.215 -0.215
162 P 2 5.000 3.226 1.774
163 O 3 6.000 6.164 -0.164
164 O 3 6.000 6.327 -0.327
165 O 3 6.000 6.765 -0.765
166 O 3 6.000 6.358 -0.358
167 P 2 5.000 3.329 1.671
168 O 3 6.000 6.445 -0.445
169 O 3 6.000 6.384 -0.384
170 O 3 6.000 6.450 -0.450
171 P 2 5.000 3.355 1.645
172 O 3 6.000 6.506 -0.506
173 O 3 6.000 6.325 -0.325
174 O 3 6.000 6.595 -0.595
175 O 3 6.000 6.392 -0.392
176 P 2 5.000 3.559 1.441
177 O 3 6.000 6.367 -0.367
178 O 3 6.000 6.339 -0.339
179 O 3 6.000 6.263 -0.263
180 P 2 5.000 3.344 1.656
181 O 3 6.000 6.774 -0.774
182 O 3 6.000 6.365 -0.365
183 O 3 6.000 6.804 -0.804
184 O 3 6.000 6.552 -0.552
185 P 2 5.000 3.464 1.536
186 O 3 6.000 6.397 -0.397
187 O 3 6.000 6.370 -0.370
188 O 3 6.000 6.398 -0.398
189 P 2 5.000 3.345 1.655
190 O 3 6.000 6.420 -0.420
191 O 3 6.000 6.638 -0.638
192 O 3 6.000 6.734 -0.734
193 O 3 6.000 6.377 -0.377
194 P 2 5.000 3.275 1.725
195 O 3 6.000 6.382 -0.382
196 O 3 6.000 6.377 -0.377
197 O 3 6.000 6.312 -0.312
198 P 2 5.000 3.318 1.682
199 O 3 6.000 6.716 -0.716
200 O 3 6.000 6.320 -0.320
201 O 3 6.000 6.678 -0.678
202 O 3 6.000 6.729 -0.729
203 P 2 5.000 3.436 1.564
204 O 3 6.000 6.817 -0.817
205 O 3 6.000 6.420 -0.420
206 O 3 6.000 6.361 -0.361
207 P 2 5.000 3.328 1.672
208 O 3 6.000 6.705 -0.705
209 O 3 6.000 6.322 -0.322
210 O 3 6.000 6.757 -0.757
211 O 3 6.000 6.525 -0.525
212 P 2 5.000 3.297 1.703
213 O 3 6.000 6.620 -0.620
214 O 3 6.000 6.309 -0.309
215 O 3 6.000 6.254 -0.254
216 P 2 5.000 3.364 1.636
217 O 3 6.000 6.408 -0.408
218 O 3 6.000 6.586 -0.586
219 O 3 6.000 6.579 -0.579
220 O 3 6.000 6.490 -0.490
221 P 2 5.000 3.383 1.617
222 O 3 6.000 6.552 -0.552
223 O 3 6.000 6.527 -0.527
224 O 3 6.000 6.390 -0.390
225 P 2 5.000 4.462 0.538
226 S 4 6.000 5.927 0.073
227 P 2 5.000 4.476 0.524
228 S 4 6.000 5.614 0.386
229 S 4 6.000 5.786 0.214
230 S 4 6.000 5.753 0.247
231 S 4 6.000 5.847 0.153
232 S 4 6.000 5.824 0.176
233 S 4 6.000 5.891 0.109
234 P 2 5.000 4.457 0.543
235 S 4 6.000 5.792 0.208
236 P 2 5.000 4.430 0.570
237 S 4 6.000 5.501 0.499
238 S 4 6.000 5.785 0.215
239 S 4 6.000 5.322 0.678
240 S 4 6.000 5.580 0.420
241 S 4 6.000 5.596 0.404
242 S 4 6.000 5.845 0.155
243 P 2 5.000 4.345 0.655
244 S 4 6.000 5.814 0.186
245 P 2 5.000 4.495 0.505
246 S 4 6.000 5.581 0.419
247 S 4 6.000 5.448 0.552
248 S 4 6.000 5.929 0.071
249 S 4 6.000 5.660 0.340
250 S 4 6.000 5.729 0.271
251 S 4 6.000 5.491 0.509
252 P 2 5.000 4.436 0.564
253 S 4 6.000 5.834 0.166
254 P 2 5.000 4.486 0.514
255 S 4 6.000 5.594 0.406
256 S 4 6.000 6.018 -0.018
257 S 4 6.000 5.763 0.237
258 S 4 6.000 5.712 0.288
259 S 4 6.000 5.825 0.175
260 S 4 6.000 5.808 0.192
261 P 2 5.000 4.446 0.554
262 S 4 6.000 5.512 0.488
263 P 2 5.000 4.402 0.598
264 S 4 6.000 5.769 0.231
265 S 4 6.000 5.644 0.356
266 S 4 6.000 5.708 0.292
267 S 4 6.000 5.878 0.122
268 S 4 6.000 5.742 0.258
269 S 4 6.000 5.883 0.117
270 P 2 5.000 4.430 0.570
271 S 4 6.000 5.980 0.020
272 P 2 5.000 4.433 0.567
273 S 4 6.000 5.783 0.217
274 S 4 6.000 5.833 0.167
275 S 4 6.000 5.832 0.168
276 S 4 6.000 5.786 0.214
277 S 4 6.000 5.690 0.310
278 S 4 6.000 5.740 0.260
279 P 2 5.000 4.465 0.535
280 S 4 6.000 5.679 0.321
281 P 2 5.000 4.422 0.578
282 S 4 6.000 5.593 0.407
283 S 4 6.000 5.672 0.328
284 S 4 6.000 5.522 0.478
285 S 4 6.000 5.563 0.437
286 S 4 6.000 5.671 0.329
287 S 4 6.000 5.868 0.132
288 P 2 5.000 4.283 0.717
289 S 4 6.000 5.892 0.108
290 P 2 5.000 4.536 0.464
291 S 4 6.000 5.525 0.475
292 S 4 6.000 5.606 0.394
293 S 4 6.000 5.950 0.050
294 S 4 6.000 5.928 0.072
295 S 4 6.000 5.639 0.361
296 S 4 6.000 5.689 0.311
297 P 2 5.000 4.303 0.697
298 S 4 6.000 5.628 0.372
299 P 2 5.000 4.502 0.498
300 S 4 6.000 5.572 0.428
301 S 4 6.000 5.431 0.569
302 S 4 6.000 5.550 0.450
303 S 4 6.000 5.747 0.253
304 S 4 6.000 5.997 0.003
305 S 4 6.000 5.625 0.375
306 P 2 5.000 4.514 0.486
307 S 4 6.000 5.821 0.179
308 P 2 5.000 4.460 0.540
309 S 4 6.000 5.658 0.342
310 S 4 6.000 5.687 0.313
311 S 4 6.000 5.875 0.125
312 S 4 6.000 5.546 0.454
313 S 4 6.000 5.878 0.122
314 S 4 6.000 5.899 0.101
315 P 2 5.000 4.478 0.522
316 S 4 6.000 5.627 0.373
317 P 2 5.000 4.431 0.569
318 S 4 6.000 5.669 0.331
319 S 4 6.000 5.653 0.347
320 S 4 6.000 5.430 0.570
321 S 4 6.000 5.670 0.330
322 S 4 6.000 5.580 0.420
323 S 4 6.000 5.840 0.160
324 P 2 5.000 4.412 0.588
325 S 4 6.000 5.634 0.366
326 P 2 5.000 4.434 0.566
327 S 4 6.000 5.655 0.345
328 S 4 6.000 5.566 0.434
329 S 4 6.000 5.614 0.386
330 S 4 6.000 5.433 0.567
331 S 4 6.000 5.785 0.215
332 S 4 6.000 5.642 0.358
333 P 2 5.000 4.440 0.560
334 S 4 6.000 5.839 0.161
335 P 2 5.000 4.412 0.588
336 S 4 6.000 5.708 0.292
337 S 4 6.000 5.792 0.208
338 S 4 6.000 5.560 0.440
339 S 4 6.000 5.833 0.167
340 S 4 6.000 5.555 0.445
341 S 4 6.000 5.724 0.276
342 P 2 5.000 4.460 0.540
343 S 4 6.000 5.952 0.048
344 P 2 5.000 4.519 0.481
345 S 4 6.000 5.900 0.100
346 S 4 6.000 5.825 0.175
347 S 4 6.000 5.841 0.159
348 S 4 6.000 5.808 0.192
349 S 4 6.000 5.941 0.059
350 S 4 6.000 5.798 0.202
351 P 2 5.000 4.501 0.499
352 S 4 6.000 5.748 0.252
353 P 2 5.000 4.318 0.682
354 S 4 6.000 5.866 0.134
355 S 4 6.000 5.623 0.377
356 S 4 6.000 5.677 0.323
357 S 4 6.000 5.560 0.440
358 S 4 6.000 5.634 0.366
359 S 4 6.000 5.652 0.348
360 P 2 5.000 4.479 0.521
361 S 4 6.000 5.876 0.124
362 P 2 5.000 4.499 0.501
363 S 4 6.000 5.931 0.069
364 S 4 6.000 5.495 0.505
365 S 4 6.000 5.475 0.525
366 S 4 6.000 5.885 0.115
367 S 4 6.000 5.570 0.430
368 S 4 6.000 5.405 0.595
369 P 2 5.000 4.442 0.558
370 S 4 6.000 5.738 0.262
371 P 2 5.000 4.447 0.553
372 S 4 6.000 5.740 0.260
373 S 4 6.000 5.751 0.249
374 S 4 6.000 5.890 0.110
375 S 4 6.000 5.455 0.545
376 S 4 6.000 5.554 0.446
377 S 4 6.000 5.454 0.546
Total Charge 0.000
!-----------------------------------------------------------------------------!
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.8241751838 313.1758248162
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5127.7773766267 -4814.6015656644
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999861462
Total charge density (r-space): 0.0000138538
Total Rho_soft + Rho0_soft (g-space): -0.0000084941
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -8423.448682248144905
STRESS TENSOR [GPa]
X Y Z
X 0.51934991 -0.07239447 0.02882515
Y -0.07239447 -0.22845531 0.33845717
Z 0.02882515 0.33845717 0.01653944
1/3 Trace(stress tensor): 1.02478014E-01
Det(stress tensor) : -6.27650350E-02
EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
-0.47170387 0.25280740 0.52633051
0.07631480 0.06534947 0.99493995
0.81733151 0.56743007 -0.09996156
-0.57109128 0.82082432 -0.01010887
-------- Informations at step = 6 ------------
Optimization Method = BFGS
Total Energy = -8423.4486822481
Internal Pressure [bar] = 1024.7801366867
Real energy change = -0.9404100459
Predicted change in energy = -0.9689540033
Scaling factor = 0.5109533753
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 490.277
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.1397945502
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0875212795
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0160836227
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = 924.7801366867
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 7
--------------------------
Step is scaled; Scaling factor = 0.72145
CELL| Volume [angstrom^3]: 8353.456
CELL| Vector a [angstrom]: 20.290 0.000 0.000 |a| = 20.290
CELL| Vector b [angstrom]: 0.000 20.290 0.000 |b| = 20.290
CELL| Vector c [angstrom]: 0.000 0.000 20.290 |c| = 20.290
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
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 11856878 cutoff [a.u.] 250.00
count for grid 2: 6126847 cutoff [a.u.] 83.33
count for grid 3: 5796306 cutoff [a.u.] 27.78
count for grid 4: 2239506 cutoff [a.u.] 9.26
count for grid 5: 599505 cutoff [a.u.] 3.09
total gridlevel count : 26619042
PW_GRID| Information for grid number 1824
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 144 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 250.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -137 137 Points: 275
PW_GRID| Bounds 2 -137 137 Points: 275
PW_GRID| Bounds 3 -137 137 Points: 275
PW_GRID| Volume element (a.u.^3) 0.2711E-02 Volume (a.u.^3) 56371.9145
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 144422.7 144650 144375
PW_GRID| G-Rays 525.2 526 525
PW_GRID| Real Space Points 144422.7 151250 75625
PW_GRID| Information for grid number 1825
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 144 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 83.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -80 79 Points: 160
PW_GRID| Bounds 2 -80 79 Points: 160
PW_GRID| Bounds 3 -80 79 Points: 160
PW_GRID| Volume element (a.u.^3) 0.1376E-01 Volume (a.u.^3) 56371.9145
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 28444.4 28800 28160
PW_GRID| G-Rays 177.8 180 176
PW_GRID| Real Space Points 28444.4 51200 25600
PW_GRID| Information for grid number 1826
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 27.8
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -48 47 Points: 96
PW_GRID| Bounds 2 -48 47 Points: 96
PW_GRID| Bounds 3 -48 47 Points: 96
PW_GRID| Volume element (a.u.^3) 0.6372E-01 Volume (a.u.^3) 56371.9145
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 6144.0 6240 6048
PW_GRID| G-Rays 64.0 65 63
PW_GRID| Real Space Points 6144.0 6144 6144
PW_GRID| Information for grid number 1827
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 9.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -27 26 Points: 54
PW_GRID| Bounds 2 -27 26 Points: 54
PW_GRID| Bounds 3 -27 26 Points: 54
PW_GRID| Volume element (a.u.^3) 0.3580 Volume (a.u.^3) 56371.9145
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 1093.5 1188 1026
PW_GRID| G-Rays 20.2 22 19
PW_GRID| Real Space Points 1093.5 1350 864
PW_GRID| Information for grid number 1828
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 3.1
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -16 15 Points: 32
PW_GRID| Bounds 2 -16 15 Points: 32
PW_GRID| Bounds 3 -16 15 Points: 32
PW_GRID| Volume element (a.u.^3) 1.720 Volume (a.u.^3) 56371.9145
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 227.6 256 192
PW_GRID| G-Rays 7.1 8 6
PW_GRID| Real Space Points 227.6 288 128
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1824
RS_GRID| Bounds 1 -137 137 Points: 275
RS_GRID| Bounds 2 -137 137 Points: 275
RS_GRID| Bounds 3 -137 137 Points: 275
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 28
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 28
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 28
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 124.8 125 124
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 101.8 102 101
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 101.8 102 101
RS_GRID| Information for grid number 1825
RS_GRID| Bounds 1 -80 79 Points: 160
RS_GRID| Bounds 2 -80 79 Points: 160
RS_GRID| Bounds 3 -80 79 Points: 160
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 26
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 26
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 26
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 92.0 92 92
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 78.7 79 78
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 78.7 79 78
RS_GRID| Information for grid number 1826
RS_GRID| Bounds 1 -48 47 Points: 96
RS_GRID| Bounds 2 -48 47 Points: 96
RS_GRID| Bounds 3 -48 47 Points: 96
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 1827
RS_GRID| Bounds 1 -27 26 Points: 54
RS_GRID| Bounds 2 -27 26 Points: 54
RS_GRID| Bounds 3 -27 26 Points: 54
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 1828
RS_GRID| Bounds 1 -16 15 Points: 32
RS_GRID| Bounds 2 -16 15 Points: 32
RS_GRID| Bounds 3 -16 15 Points: 32
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 200178
Total number of matrix elements: 62589422
Average number of particle pairs: 1391
Maximum number of particle pairs: 1715
Average number of matrix element: 434649
Maximum number of matrix elements: 479672
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 71178
Percentage non-zero blocks: 99.89
Average number of blocks per CPU: 495
Maximum number of blocks per CPU: 615
Average number of matrix elements per CPU: 160125
Maximum number of matrix elements per CPU: 180098
Number of electrons: 2552
Number of occupied orbitals: 1276
Number of molecular orbitals: 1276
Number of orbital functions: 6786
Number of independent orbital functions: 6786
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
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2239.2775607415 312.7224392585
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5116.1668827230 -4803.4444604695
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999829950
Total charge density (r-space): 0.0000170050
Total Rho_soft + Rho0_soft (g-space): -0.0000053686
1 OT CG 0.80E-01 9.7 0.00186094 -8422.1991515319 -8.42E+03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.4421182361 313.5578817639
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5070.6828667941 -4757.1250017179
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833123
Total charge density (r-space): 0.0000166877
Total Rho_soft + Rho0_soft (g-space): -0.0000056778
2 OT LS 0.59E-01 7.0 -8422.9704061861
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.6658710141 313.3341289859
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5082.1971231023 -4768.8630108797
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999832367
Total charge density (r-space): 0.0000167633
Total Rho_soft + Rho0_soft (g-space): -0.0000056043
3 OT CG 0.59E-01 9.1 0.00104016 -8423.0766554622 -8.78E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.4699535922 313.5300464078
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5073.1898242981 -4759.6597945617
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833285
Total charge density (r-space): 0.0000166715
Total Rho_soft + Rho0_soft (g-space): -0.0000056943
4 OT LS 0.39E-01 6.9 -8423.2129620312
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.5411581765 313.4588418235
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5076.0512009010 -4762.5923757772
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833003
Total charge density (r-space): 0.0000166997
Total Rho_soft + Rho0_soft (g-space): -0.0000056668
5 OT CG 0.39E-01 9.1 0.00125057 -8423.2603887275 -1.84E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.4121003255 313.5878996745
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5070.8023549845 -4757.2144719163
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833936
Total charge density (r-space): 0.0000166064
Total Rho_soft + Rho0_soft (g-space): -0.0000057590
6 OT LS 0.34E-01 7.0 -8423.4892911218
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.4285789718 313.5714210282
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5071.3027292654 -4757.7313248539
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833833
Total charge density (r-space): 0.0000166167
Total Rho_soft + Rho0_soft (g-space): -0.0000057488
7 OT CG 0.34E-01 9.1 0.00087029 -8423.4934459775 -2.33E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.4281184589 313.5718815411
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5070.7566462053 -4757.1847812394
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999834248
Total charge density (r-space): 0.0000165752
Total Rho_soft + Rho0_soft (g-space): -0.0000057904
8 OT LS 0.50E-01 7.0 -8423.6412982626
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.4269785306 313.5730214694
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5070.7717428232 -4757.1987379117
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999834421
Total charge density (r-space): 0.0000165579
Total Rho_soft + Rho0_soft (g-space): -0.0000058078
9 OT CG 0.50E-01 9.2 0.00081474 -8423.6573106639 -1.64E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.4882383349 313.5117616651
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5072.1293008220 -4758.6175556873
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999834696
Total charge density (r-space): 0.0000165304
Total Rho_soft + Rho0_soft (g-space): -0.0000058360
10 OT LS 0.32E-01 7.1 -8423.7210988151
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.4676159062 313.5323840938
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5071.4152443144 -4757.8828767597
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999834609
Total charge density (r-space): 0.0000165391
Total Rho_soft + Rho0_soft (g-space): -0.0000058271
11 OT CG 0.32E-01 9.2 0.00055619 -8423.7492192127 -9.19E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.5127180467 313.4872819533
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5071.8472594254 -4758.3599940211
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999834509
Total charge density (r-space): 0.0000165491
Total Rho_soft + Rho0_soft (g-space): -0.0000058176
12 OT LS 0.52E-01 7.2 -8423.8081317063
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.5402001431 313.4597998569
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5072.2600736708 -4758.8002903697
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999834443
Total charge density (r-space): 0.0000165557
Total Rho_soft + Rho0_soft (g-space): -0.0000058113
13 OT CG 0.52E-01 9.3 0.00052639 -8423.8181850295 -6.90E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.6120683086 313.3879316914
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5072.8820739875 -4759.4941588858
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999834103
Total charge density (r-space): 0.0000165897
Total Rho_soft + Rho0_soft (g-space): -0.0000057780
14 OT LS 0.33E-01 7.2 -8423.8448082911
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.5865091181 313.4134908819
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5072.5574450718 -4759.1439707667
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999834232
Total charge density (r-space): 0.0000165768
Total Rho_soft + Rho0_soft (g-space): -0.0000057907
15 OT CG 0.33E-01 9.4 0.00046984 -8423.8574804538 -3.93E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.6151893472 313.3848106528
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5072.2741831776 -4758.8893891229
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999834018
Total charge density (r-space): 0.0000165982
Total Rho_soft + Rho0_soft (g-space): -0.0000057697
16 OT LS 0.51E-01 7.2 -8423.8999526049
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.6313689855 313.3686310145
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5072.2532972510 -4758.8846828468
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833896
Total charge density (r-space): 0.0000166104
Total Rho_soft + Rho0_soft (g-space): -0.0000057576
17 OT CG 0.51E-01 9.4 0.00044619 -8423.9062312665 -4.88E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.6426182931 313.3573817069
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5071.4159404821 -4758.0585754100
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833653
Total charge density (r-space): 0.0000166347
Total Rho_soft + Rho0_soft (g-space): -0.0000057334
18 OT LS 0.51E-01 7.3 -8423.9500263996
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.6425177382 313.3574822618
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5071.4190701247 -4758.0616044974
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833655
Total charge density (r-space): 0.0000166345
Total Rho_soft + Rho0_soft (g-space): -0.0000057336
19 OT CG 0.51E-01 9.5 0.00036739 -8423.9500250648 -4.38E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.6197148026 313.3802851974
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5070.6590997219 -4757.2788311711
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833534
Total charge density (r-space): 0.0000166466
Total Rho_soft + Rho0_soft (g-space): -0.0000057214
20 OT LS 0.51E-01 7.4 -8423.9802313905
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.6193438329 313.3806561671
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5070.6507803966 -4757.2701408764
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833532
Total charge density (r-space): 0.0000166468
Total Rho_soft + Rho0_soft (g-space): -0.0000057211
21 OT CG 0.51E-01 9.5 0.00036629 -8423.9802448339 -3.02E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.5783105134 313.4216894866
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5070.2267026939 -4756.8050298634
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833439
Total charge density (r-space): 0.0000166561
Total Rho_soft + Rho0_soft (g-space): -0.0000057115
22 OT LS 0.42E-01 7.4 -8424.0037758571
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.5854540860 313.4145459140
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5070.2558015413 -4756.8412722816
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833457
Total charge density (r-space): 0.0000166543
Total Rho_soft + Rho0_soft (g-space): -0.0000057134
23 OT CG 0.42E-01 9.6 0.00027980 -8424.0048853581 -2.46E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.5611634510 313.4388365490
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5070.1814475226 -4756.7426276300
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833436
Total charge density (r-space): 0.0000166564
Total Rho_soft + Rho0_soft (g-space): -0.0000057110
24 OT LS 0.44E-01 7.5 -8424.0196978815
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.5603759095 313.4396240905
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5070.1818038798 -4756.7421964458
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833435
Total charge density (r-space): 0.0000166565
Total Rho_soft + Rho0_soft (g-space): -0.0000057109
25 OT CG 0.44E-01 9.6 0.00026980 -8424.0197174268 -1.48E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.5415976010 313.4584023990
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5070.2269635532 -4756.7685778101
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833441
Total charge density (r-space): 0.0000166559
Total Rho_soft + Rho0_soft (g-space): -0.0000057113
26 OT LS 0.53E-01 7.6 -8424.0360293681
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.5375711305 313.4624288695
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5070.2598052068 -4756.7973929931
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833441
Total charge density (r-space): 0.0000166559
Total Rho_soft + Rho0_soft (g-space): -0.0000057112
27 OT CG 0.53E-01 9.8 0.00024248 -8424.0365985520 -1.69E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.5355914734 313.4644085266
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5070.5511340485 -4757.0867421745
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833473
Total charge density (r-space): 0.0000166527
Total Rho_soft + Rho0_soft (g-space): -0.0000057145
28 OT LS 0.47E-01 7.5 -8424.0485228270
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.5357764290 313.4642235710
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5070.5088295072 -4757.0446225892
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833470
Total charge density (r-space): 0.0000166530
Total Rho_soft + Rho0_soft (g-space): -0.0000057142
29 OT CG 0.47E-01 9.8 0.00021022 -8424.0487013171 -1.21E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.5480308773 313.4519691227
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5070.8427785533 -4757.3908260806
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833500
Total charge density (r-space): 0.0000166500
Total Rho_soft + Rho0_soft (g-space): -0.0000057173
30 OT LS 0.55E-01 7.7 -8424.0590295005
Leaving inner SCF loop after reaching 30 steps.
Electronic density on regular grids: -2238.5480308773 313.4519691227
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5070.8427785533 -4757.3908260806
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833500
Total charge density (r-space): 0.0000166500
Total Rho_soft + Rho0_soft (g-space): -0.0000057173
Overlap energy of the core charge distribution: 0.00000101937875
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5306.30645704973722
Hartree energy: 6234.56063260610608
Exchange-correlation energy: -1089.38936269835631
GAPW| Exc from hard and soft atomic rho1: -401.18310108133215
GAPW| local Eh = 1 center integrals: 48.81735612441997
Total energy: -8424.05902950045311
outer SCF iter = 1 RMS gradient = 0.21E-03 energy = -8424.0590295005
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.5500510808 313.4499489192
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5070.9068322353 -4757.4568999657
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833504
Total charge density (r-space): 0.0000166496
Total Rho_soft + Rho0_soft (g-space): -0.0000057177
1 OT CG 0.80E-01 22.5 0.00023891 -8424.0592378519 -1.05E-02
Trace(PS): 2552.0000000040
Electronic density on regular grids: -2238.5472559290 313.4527440710
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5070.0628335513 -4756.6101061211
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833591
Total charge density (r-space): 0.0000166409
Total Rho_soft + Rho0_soft (g-space): -0.0000057264
2 OT LS 0.24E-01 7.1 -8424.0336953405
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.5499487064 313.4500512936
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5070.6293562030 -4757.1793215571
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833523
Total charge density (r-space): 0.0000166477
Total Rho_soft + Rho0_soft (g-space): -0.0000057196
3 OT CG 0.24E-01 9.3 0.00018097 -8424.0652405714 -6.00E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.5507347033 313.4492652967
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5070.3008036003 -4756.8515549490
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833546
Total charge density (r-space): 0.0000166454
Total Rho_soft + Rho0_soft (g-space): -0.0000057219
4 OT LS 0.62E-01 7.1 -8424.0707808159
Trace(PS): 2552.0000000005
Electronic density on regular grids: -2238.5518925372 313.4481074628
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5069.8193977491 -4756.3713069281
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833582
Total charge density (r-space): 0.0000166418
Total Rho_soft + Rho0_soft (g-space): -0.0000057255
5 OT CG 0.62E-01 9.3 0.00020965 -8424.0740300116 -8.79E-03
Trace(PS): 2551.9999999999
Electronic density on regular grids: -2238.5639833835 313.4360166165
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5069.2033286820 -4755.7673286990
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833666
Total charge density (r-space): 0.0000166334
Total Rho_soft + Rho0_soft (g-space): -0.0000057340
6 OT LS 0.43E-01 7.1 -8424.0807679465
Trace(PS): 2552.0000000334
Electronic density on regular grids: -2238.5602247992 313.4397752008
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5069.3586405284 -4755.9188819302
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833974
Total charge density (r-space): 0.0000166026
Total Rho_soft + Rho0_soft (g-space): -0.0000057648
7 OT CG 0.43E-01 9.3 0.00020880 -8424.0822888934 -8.26E-03
Trace(PS): 2551.9999999995
Electronic density on regular grids: -2238.5750355136 313.4249644864
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5069.5411197607 -4756.1161719046
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833697
Total charge density (r-space): 0.0000166303
Total Rho_soft + Rho0_soft (g-space): -0.0000057372
8 OT LS 0.47E-01 7.3 -8424.0911129238
Trace(PS): 2551.9999999993
Electronic density on regular grids: -2238.5763360955 313.4236639045
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5069.5638533356 -4756.1402060610
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833700
Total charge density (r-space): 0.0000166300
Total Rho_soft + Rho0_soft (g-space): -0.0000057376
9 OT CG 0.47E-01 10.2 0.00018841 -8424.0911649156 -8.88E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.5872727277 313.4127272723
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5070.2479181764 -4756.8352075284
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833757
Total charge density (r-space): 0.0000166243
Total Rho_soft + Rho0_soft (g-space): -0.0000057433
10 OT LS 0.32E-01 7.2 -8424.0948497820
Trace(PS): 2551.9999999956
Electronic density on regular grids: -2238.5835523107 313.4164476893
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5070.0058340602 -4756.5894030012
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833697
Total charge density (r-space): 0.0000166303
Total Rho_soft + Rho0_soft (g-space): -0.0000057373
11 OT CG 0.32E-01 10.1 0.00014977 -8424.0960134468 -4.85E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.5823659149 313.4176340851
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5070.3231811003 -4756.9055636394
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833758
Total charge density (r-space): 0.0000166242
Total Rho_soft + Rho0_soft (g-space): -0.0000057434
12 OT LS 0.49E-01 7.7 -8424.1001810351
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.5818622767 313.4181377233
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5070.5137194335 -4757.0955983335
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833766
Total charge density (r-space): 0.0000166234
Total Rho_soft + Rho0_soft (g-space): -0.0000057443
13 OT CG 0.49E-01 9.9 0.00014859 -8424.1008000664 -4.79E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.5708235902 313.4291764098
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5070.6483634546 -4757.2192036648
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833799
Total charge density (r-space): 0.0000166201
Total Rho_soft + Rho0_soft (g-space): -0.0000057474
14 OT LS 0.44E-01 7.8 -8424.1049060402
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.5720306626 313.4279693374
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5070.6296286867 -4757.2016759697
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833796
Total charge density (r-space): 0.0000166204
Total Rho_soft + Rho0_soft (g-space): -0.0000057471
15 OT CG 0.44E-01 10.1 0.00013398 -8424.1049746210 -4.17E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.5601889669 313.4398110331
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5070.3288316114 -4756.8890371966
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833817
Total charge density (r-space): 0.0000166183
Total Rho_soft + Rho0_soft (g-space): -0.0000057491
16 OT LS 0.42E-01 7.8 -8424.1082111292
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.5607042091 313.4392957909
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5070.3414140707 -4756.9021348983
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833816
Total charge density (r-space): 0.0000166184
Total Rho_soft + Rho0_soft (g-space): -0.0000057490
17 OT CG 0.42E-01 10.1 0.00012962 -8424.1082179369 -3.24E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.5522277603 313.4477722397
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5069.9344314485 -4756.4866758275
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833813
Total charge density (r-space): 0.0000166187
Total Rho_soft + Rho0_soft (g-space): -0.0000057486
18 OT LS 0.49E-01 7.8 -8424.1116851802
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.5508931054 313.4491068946
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5069.8710542455 -4756.4219639696
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833813
Total charge density (r-space): 0.0000166187
Total Rho_soft + Rho0_soft (g-space): -0.0000057486
19 OT CG 0.49E-01 10.2 0.00012184 -8424.1117558186 -3.54E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.5499547346 313.4500452654
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5069.6869574382 -4756.2369287958
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833769
Total charge density (r-space): 0.0000166231
Total Rho_soft + Rho0_soft (g-space): -0.0000057442
20 OT LS 0.51E-01 7.9 -8424.1150076569
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.5499310644 313.4500689356
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5069.6801990863 -4756.2301467739
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833767
Total charge density (r-space): 0.0000166233
Total Rho_soft + Rho0_soft (g-space): -0.0000057440
21 OT CG 0.51E-01 10.4 0.00011517 -8424.1150129011 -3.26E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.5558682898 313.4441317102
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5069.7936396355 -4756.3495245550
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833703
Total charge density (r-space): 0.0000166297
Total Rho_soft + Rho0_soft (g-space): -0.0000057377
22 OT LS 0.42E-01 8.0 -8424.1173273090
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.5548299698 313.4451700302
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5069.7704351439 -4756.3252817422
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833715
Total charge density (r-space): 0.0000166285
Total Rho_soft + Rho0_soft (g-space): -0.0000057388
23 OT CG 0.42E-01 10.3 0.00010155 -8424.1174274422 -2.41E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.5604799549 313.4395200451
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5069.8878577957 -4756.4483543818
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833688
Total charge density (r-space): 0.0000166312
Total Rho_soft + Rho0_soft (g-space): -0.0000057362
24 OT LS 0.43E-01 8.0 -8424.1193264351
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.5605393395 313.4394606605
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5069.8892257364 -4756.4497817072
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833688
Total charge density (r-space): 0.0000166312
Total Rho_soft + Rho0_soft (g-space): -0.0000057361
25 OT CG 0.43E-01 10.4 0.00008808 -8424.1193266603 -1.90E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.5640848477 313.4359151523
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5069.8949650066 -4756.4590664845
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833698
Total charge density (r-space): 0.0000166302
Total Rho_soft + Rho0_soft (g-space): -0.0000057372
26 OT LS 0.50E-01 8.1 -8424.1209720650
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.5647226507 313.4352773493
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5069.8980995833 -4756.4628388640
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833699
Total charge density (r-space): 0.0000166301
Total Rho_soft + Rho0_soft (g-space): -0.0000057374
27 OT CG 0.50E-01 10.5 0.00008601 -8424.1210107669 -1.68E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.5674122689 313.4325877311
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5069.8703283815 -4756.4377572755
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833748
Total charge density (r-space): 0.0000166252
Total Rho_soft + Rho0_soft (g-space): -0.0000057423
28 OT LS 0.48E-01 8.1 -8424.1225612501
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.5673213728 313.4326786272
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5069.8707783509 -4756.4381163490
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833747
Total charge density (r-space): 0.0000166253
Total Rho_soft + Rho0_soft (g-space): -0.0000057421
29 OT CG 0.48E-01 10.5 0.00008025 -8424.1225630401 -1.55E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.5688464274 313.4311535726
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5069.9290145878 -4756.4978776348
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833805
Total charge density (r-space): 0.0000166195
Total Rho_soft + Rho0_soft (g-space): -0.0000057479
30 OT LS 0.50E-01 8.2 -8424.1239509594
Leaving inner SCF loop after reaching 30 steps.
Electronic density on regular grids: -2238.5688464274 313.4311535726
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5069.9290145878 -4756.4978776348
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833805
Total charge density (r-space): 0.0000166195
Total Rho_soft + Rho0_soft (g-space): -0.0000057479
Overlap energy of the core charge distribution: 0.00000101937875
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5306.00359590802145
Hartree energy: 6234.80568644252071
Exchange-correlation energy: -1089.40372864208484
GAPW| Exc from hard and soft atomic rho1: -401.16365243822781
GAPW| local Eh = 1 center integrals: 48.80515927138056
Total energy: -8424.12395095941793
outer SCF iter = 2 RMS gradient = 0.80E-04 energy = -8424.1239509594
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.5688905100 313.4311094900
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5069.9309950401 -4756.4999021695
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833806
Total charge density (r-space): 0.0000166194
Total Rho_soft + Rho0_soft (g-space): -0.0000057481
1 OT CG 0.80E-01 23.2 0.00007939 -8424.1239520682 -1.39E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.5666932907 313.4333067093
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5070.0329713624 -4756.5996812742
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833790
Total charge density (r-space): 0.0000166210
Total Rho_soft + Rho0_soft (g-space): -0.0000057464
2 OT LS 0.25E-01 7.6 -8424.1214161001
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.5682511377 313.4317488623
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5069.9614941985 -4756.5297619560
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833801
Total charge density (r-space): 0.0000166199
Total Rho_soft + Rho0_soft (g-space): -0.0000057476
3 OT CG 0.25E-01 9.8 0.00005761 -8424.1246424925 -6.90E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.5672118653 313.4327881347
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5069.9783436932 -4756.5455721787
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833798
Total charge density (r-space): 0.0000166202
Total Rho_soft + Rho0_soft (g-space): -0.0000057472
4 OT LS 0.55E-01 7.7 -8424.1252017769
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.5659939439 313.4340060561
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5069.9992759113 -4756.5652864758
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833793
Total charge density (r-space): 0.0000166207
Total Rho_soft + Rho0_soft (g-space): -0.0000057467
5 OT CG 0.55E-01 9.7 0.00006027 -8424.1254299417 -7.87E-04
Trace(PS): 2552.0000000001
Electronic density on regular grids: -2238.5622376668 313.4377623332
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5069.9260115353 -4756.4882658227
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833794
Total charge density (r-space): 0.0000166206
Total Rho_soft + Rho0_soft (g-space): -0.0000057468
6 OT LS 0.52E-01 7.6 -8424.1262422089
Trace(PS): 2552.0000000001
Electronic density on regular grids: -2238.5624403473 313.4375596527
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5069.9297516241 -4756.4922085920
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833794
Total charge density (r-space): 0.0000166206
Total Rho_soft + Rho0_soft (g-space): -0.0000057467
7 OT CG 0.52E-01 9.8 0.00006039 -8424.1262449018 -8.15E-04
Trace(PS): 2552.0000000014
Electronic density on regular grids: -2238.5592361860 313.4407638140
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5069.7672235015 -4756.3264763058
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833817
Total charge density (r-space): 0.0000166183
Total Rho_soft + Rho0_soft (g-space): -0.0000057491
8 OT LS 0.52E-01 7.6 -8424.1270646745
Trace(PS): 2552.0000000014
Electronic density on regular grids: -2238.5592296364 313.4407703636
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5069.7668967618 -4756.3261430164
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833817
Total charge density (r-space): 0.0000166183
Total Rho_soft + Rho0_soft (g-space): -0.0000057491
9 OT CG 0.52E-01 9.8 0.00006332 -8424.1270646770 -8.20E-04
Trace(PS): 2552.0000000183
Electronic density on regular grids: -2238.5581976228 313.4418023772
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5069.6619785025 -4756.2201927250
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999834003
Total charge density (r-space): 0.0000165997
Total Rho_soft + Rho0_soft (g-space): -0.0000057676
10 OT LS 0.48E-01 7.6 -8424.1278860562
Trace(PS): 2552.0000000154
Electronic density on regular grids: -2238.5582766556 313.4417233444
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5069.6699240301 -4756.2282172885
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833972
Total charge density (r-space): 0.0000166028
Total Rho_soft + Rho0_soft (g-space): -0.0000057646
11 OT CG 0.48E-01 9.9 0.00006245 -8424.1278925832 -8.28E-04
Trace(PS): 2552.0000000963
Electronic density on regular grids: -2238.5606277734 313.4393722266
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5069.7696028692 -4756.3302471641
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999834785
Total charge density (r-space): 0.0000165215
Total Rho_soft + Rho0_soft (g-space): -0.0000058459
12 OT LS 0.51E-01 7.6 -8424.1287450594
Trace(PS): 2552.0000001062
Electronic density on regular grids: -2238.5607788355 313.4392211645
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5069.7762050572 -4756.3370004042
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999834885
Total charge density (r-space): 0.0000165115
Total Rho_soft + Rho0_soft (g-space): -0.0000058559
13 OT CG 0.51E-01 9.8 0.00005923 -8424.1287480062 -8.55E-04
Trace(PS): 2552.0000004402
Electronic density on regular grids: -2238.5653285113 313.4346714887
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5070.0250522887 -4756.5903969783
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999838217
Total charge density (r-space): 0.0000161783
Total Rho_soft + Rho0_soft (g-space): -0.0000061891
14 OT LS 0.47E-01 7.7 -8424.1294508931
Trace(PS): 2552.0000003973
Electronic density on regular grids: -2238.5649640324 313.4350359676
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5070.0047804829 -4756.5697607364
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999837789
Total charge density (r-space): 0.0000162211
Total Rho_soft + Rho0_soft (g-space): -0.0000061463
15 OT CG 0.47E-01 10.4 0.00005553 -8424.1294562094 -7.08E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.5686205350 313.4313794650
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5070.1739365936 -4756.7425737482
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833805
Total charge density (r-space): 0.0000166195
Total Rho_soft + Rho0_soft (g-space): -0.0000057479
16 OT LS 0.45E-01 7.7 -8424.1300517518
Trace(PS): 2551.9999999990
Electronic density on regular grids: -2238.5684673443 313.4315326557
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5070.1666937633 -4756.7351777282
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833795
Total charge density (r-space): 0.0000166205
Total Rho_soft + Rho0_soft (g-space): -0.0000057469
17 OT CG 0.45E-01 10.8 0.00005144 -8424.1300528905 -5.97E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.5697724429 313.4302275571
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5070.1573369970 -4756.7271260600
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833799
Total charge density (r-space): 0.0000166201
Total Rho_soft + Rho0_soft (g-space): -0.0000057474
18 OT LS 0.51E-01 8.2 -8424.1306285425
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.5699533598 313.4300466402
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5070.1564484775 -4756.7264184574
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833798
Total charge density (r-space): 0.0000166202
Total Rho_soft + Rho0_soft (g-space): -0.0000057473
19 OT CG 0.51E-01 10.5 0.00005142 -8424.1306375620 -5.85E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.5689536902 313.4310463098
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5070.0092581626 -4756.5782284732
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833797
Total charge density (r-space): 0.0000166203
Total Rho_soft + Rho0_soft (g-space): -0.0000057471
20 OT LS 0.50E-01 8.2 -8424.1312104546
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.5689731282 313.4310268718
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5070.0119062853 -4756.5808960338
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833797
Total charge density (r-space): 0.0000166203
Total Rho_soft + Rho0_soft (g-space): -0.0000057471
21 OT CG 0.50E-01 10.6 0.00005012 -8424.1312106740 -5.73E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.5666093785 313.4333906215
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5069.8913616200 -4756.4579876190
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833795
Total charge density (r-space): 0.0000166205
Total Rho_soft + Rho0_soft (g-space): -0.0000057470
22 OT LS 0.56E-01 8.3 -8424.1318167244
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.5662986809 313.4337013191
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5069.8766118540 -4756.4429271554
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833795
Total charge density (r-space): 0.0000166205
Total Rho_soft + Rho0_soft (g-space): -0.0000057469
23 OT CG 0.56E-01 10.7 0.00005594 -8424.1318245325 -6.14E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.5631174681 313.4368825319
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5069.8687397080 -4756.4318737978
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833783
Total charge density (r-space): 0.0000166217
Total Rho_soft + Rho0_soft (g-space): -0.0000057457
24 OT LS 0.52E-01 8.3 -8424.1325245865
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.5633770340 313.4366229660
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5069.8686871790 -4756.4320808347
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833784
Total charge density (r-space): 0.0000166216
Total Rho_soft + Rho0_soft (g-space): -0.0000057458
25 OT CG 0.52E-01 10.7 0.00005411 -8424.1325298349 -7.05E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.5620323431 313.4379676569
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5069.9938989116 -4756.5559478778
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833768
Total charge density (r-space): 0.0000166232
Total Rho_soft + Rho0_soft (g-space): -0.0000057442
26 OT LS 0.48E-01 8.4 -8424.1331297283
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.5621543158 313.4378456842
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5069.9829924919 -4756.5451634306
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833770
Total charge density (r-space): 0.0000166230
Total Rho_soft + Rho0_soft (g-space): -0.0000057444
27 OT CG 0.48E-01 10.8 0.00005148 -8424.1331348145 -6.05E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.5621790287 313.4378209713
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5070.0959114980 -4756.6581071503
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833764
Total charge density (r-space): 0.0000166236
Total Rho_soft + Rho0_soft (g-space): -0.0000057438
28 OT LS 0.44E-01 8.4 -8424.1336370732
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.5621851062 313.4378148938
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5070.0869759633 -4756.6491776930
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833764
Total charge density (r-space): 0.0000166236
Total Rho_soft + Rho0_soft (g-space): -0.0000057438
29 OT CG 0.44E-01 10.8 0.00004470 -8424.1336405192 -5.06E-04
*** SCF run converged in 29 steps ***
Electronic density on regular grids: -2238.5621851062 313.4378148938
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5070.0869759633 -4756.6491776930
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833764
Total charge density (r-space): 0.0000166236
Total Rho_soft + Rho0_soft (g-space): -0.0000057438
Overlap energy of the core charge distribution: 0.00000101937875
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5306.03231792885163
Hartree energy: 6234.77252069739188
Exchange-correlation energy: -1089.40420843709217
GAPW| Exc from hard and soft atomic rho1: -401.17067221192383
GAPW| local Eh = 1 center integrals: 48.80741300457456
Total energy: -8424.13364051922690
outer SCF iter = 3 RMS gradient = 0.45E-04 energy = -8424.1336405192
outer SCF loop converged in 3 iterations or 89 steps
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.265387 0.734613
2 Na 1 8.511475 0.488525
3 Na 1 8.284421 0.715579
4 Na 1 8.695903 0.304097
5 Na 1 8.388304 0.611696
6 Na 1 8.362739 0.637261
7 Na 1 8.423249 0.576751
8 Na 1 8.401231 0.598769
9 Na 1 8.586656 0.413344
10 Na 1 8.653313 0.346687
11 Na 1 8.272490 0.727510
12 Na 1 8.278284 0.721716
13 Na 1 8.668813 0.331187
14 Na 1 8.228659 0.771341
15 Na 1 8.261476 0.738524
16 Na 1 9.012808 -0.012808
17 Na 1 8.411701 0.588299
18 Na 1 8.386306 0.613694
19 Na 1 8.568497 0.431503
20 Na 1 8.319099 0.680901
21 Na 1 8.406508 0.593492
22 Na 1 8.261085 0.738915
23 Na 1 8.489400 0.510600
24 Na 1 8.502156 0.497844
25 Na 1 8.608366 0.391634
26 Na 1 8.392878 0.607122
27 Na 1 8.253266 0.746734
28 Na 1 8.740499 0.259501
29 Na 1 8.313778 0.686222
30 Na 1 8.367067 0.632933
31 Na 1 8.412913 0.587087
32 Na 1 8.324602 0.675398
33 Na 1 8.227214 0.772786
34 Na 1 8.759194 0.240806
35 Na 1 8.383416 0.616584
36 Na 1 8.431456 0.568544
37 Na 1 8.440465 0.559535
38 Na 1 8.464330 0.535670
39 Na 1 8.466422 0.533578
40 Na 1 8.528748 0.471252
41 Na 1 8.223314 0.776686
42 Na 1 8.509462 0.490538
43 Na 1 8.403902 0.596098
44 Na 1 8.411370 0.588630
45 Na 1 8.311515 0.688485
46 Na 1 8.425496 0.574504
47 Na 1 8.800366 0.199634
48 Na 1 8.548313 0.451687
49 Na 1 8.332157 0.667843
50 Na 1 8.415624 0.584376
51 Na 1 8.307869 0.692131
52 Na 1 8.361357 0.638643
53 Na 1 8.396714 0.603286
54 Na 1 8.436711 0.563289
55 Na 1 8.831939 0.168061
56 Na 1 8.656148 0.343852
57 Na 1 8.443649 0.556351
58 Na 1 8.856870 0.143130
59 Na 1 8.629935 0.370065
60 Na 1 8.351565 0.648435
61 Na 1 8.300362 0.699638
62 Na 1 8.344987 0.655013
63 Na 1 8.416098 0.583902
64 Na 1 8.347953 0.652047
65 Na 1 8.382346 0.617654
66 Na 1 8.398580 0.601420
67 Na 1 8.825151 0.174849
68 Na 1 8.558408 0.441592
69 Na 1 8.326804 0.673196
70 Na 1 8.525322 0.474678
71 Na 1 8.461042 0.538958
72 Na 1 8.491015 0.508985
73 Na 1 8.298914 0.701086
74 Na 1 8.337424 0.662576
75 Na 1 8.344295 0.655705
76 Na 1 8.284741 0.715259
77 Na 1 8.341697 0.658303
78 Na 1 8.279111 0.720889
79 Na 1 8.331380 0.668620
80 Na 1 8.583753 0.416247
81 Na 1 8.445586 0.554414
82 Na 1 8.434311 0.565689
83 Na 1 8.408559 0.591441
84 Na 1 8.240799 0.759201
85 Na 1 8.867538 0.132462
86 Na 1 8.564291 0.435709
87 Na 1 8.515244 0.484756
88 Na 1 8.265205 0.734795
89 Na 1 8.335782 0.664218
90 Na 1 8.285586 0.714414
91 Na 1 8.544176 0.455824
92 Na 1 8.267843 0.732157
93 Na 1 8.449278 0.550722
94 Na 1 8.586068 0.413932
95 Na 1 8.686161 0.313839
96 Na 1 8.192149 0.807851
97 Na 1 8.611017 0.388983
98 Na 1 8.365900 0.634100
99 Na 1 8.326529 0.673471
100 Na 1 8.496775 0.503225
101 Na 1 8.485499 0.514501
102 Na 1 8.321744 0.678256
103 Na 1 8.275817 0.724183
104 Na 1 8.701616 0.298384
105 Na 1 8.442543 0.557457
106 Na 1 8.209623 0.790377
107 Na 1 8.578983 0.421017
108 Na 1 8.303851 0.696149
109 Na 1 8.371032 0.628968
110 Na 1 8.313064 0.686936
111 Na 1 8.386397 0.613603
112 Na 1 8.576878 0.423122
113 Na 1 8.418932 0.581068
114 Na 1 8.546242 0.453758
115 Na 1 8.449527 0.550473
116 Na 1 8.305281 0.694719
117 P 2 4.140343 0.859657
118 O 3 6.610752 -0.610752
119 O 3 6.643208 -0.643208
120 O 3 6.434827 -0.434827
121 O 3 6.809152 -0.809152
122 P 2 4.287350 0.712650
123 O 3 6.694821 -0.694821
124 O 3 6.521563 -0.521563
125 O 3 6.986400 -0.986400
126 P 2 4.089487 0.910513
127 O 3 6.644416 -0.644416
128 O 3 6.762585 -0.762585
129 O 3 6.409950 -0.409950
130 O 3 6.443523 -0.443523
131 P 2 4.040686 0.959314
132 O 3 6.561687 -0.561687
133 O 3 6.213266 -0.213266
134 O 3 6.270026 -0.270026
135 P 2 4.207711 0.792289
136 O 3 6.659082 -0.659082
137 O 3 6.535609 -0.535609
138 O 3 6.513792 -0.513792
139 O 3 6.638687 -0.638687
140 P 2 4.005967 0.994033
141 O 3 6.620318 -0.620318
142 O 3 6.220529 -0.220529
143 O 3 6.213471 -0.213471
144 P 2 4.280114 0.719886
145 O 3 6.916745 -0.916745
146 O 3 6.687686 -0.687686
147 O 3 6.531927 -0.531927
148 O 3 6.623378 -0.623378
149 P 2 4.320184 0.679816
150 O 3 6.802092 -0.802092
151 O 3 6.446555 -0.446555
152 O 3 6.325956 -0.325956
153 P 2 4.127478 0.872522
154 O 3 6.995548 -0.995548
155 O 3 6.517190 -0.517190
156 O 3 6.328017 -0.328017
157 O 3 6.577273 -0.577273
158 P 2 4.318677 0.681323
159 O 3 6.736384 -0.736384
160 O 3 6.358077 -0.358077
161 O 3 6.847964 -0.847964
162 P 2 4.104736 0.895264
163 O 3 6.800544 -0.800544
164 O 3 6.678081 -0.678081
165 O 3 6.411724 -0.411724
166 O 3 6.674700 -0.674700
167 P 2 3.908071 1.091929
168 O 3 6.515874 -0.515874
169 O 3 6.304512 -0.304512
170 O 3 6.294074 -0.294074
171 P 2 4.079313 0.920687
172 O 3 6.675170 -0.675170
173 O 3 6.847306 -0.847306
174 O 3 6.606411 -0.606411
175 O 3 6.794341 -0.794341
176 P 2 4.207394 0.792606
177 O 3 6.787426 -0.787426
178 O 3 6.686236 -0.686236
179 O 3 6.679946 -0.679946
180 P 2 3.897151 1.102849
181 O 3 6.430400 -0.430400
182 O 3 6.854135 -0.854135
183 O 3 6.435408 -0.435408
184 O 3 6.849037 -0.849037
185 P 2 4.226335 0.773665
186 O 3 6.758387 -0.758387
187 O 3 6.270105 -0.270105
188 O 3 6.372973 -0.372973
189 P 2 4.117193 0.882807
190 O 3 6.770460 -0.770460
191 O 3 6.521468 -0.521468
192 O 3 6.382680 -0.382680
193 O 3 6.654782 -0.654782
194 P 2 3.986821 1.013179
195 O 3 6.516703 -0.516703
196 O 3 6.668536 -0.668536
197 O 3 6.909022 -0.909022
198 P 2 4.047748 0.952252
199 O 3 6.493846 -0.493846
200 O 3 6.704777 -0.704777
201 O 3 6.402420 -0.402420
202 O 3 6.502196 -0.502196
203 P 2 4.170047 0.829953
204 O 3 6.254254 -0.254254
205 O 3 6.662853 -0.662853
206 O 3 6.624219 -0.624219
207 P 2 3.946567 1.053433
208 O 3 6.546962 -0.546962
209 O 3 6.790761 -0.790761
210 O 3 6.275655 -0.275655
211 O 3 6.704974 -0.704974
212 P 2 4.190513 0.809487
213 O 3 6.558296 -0.558296
214 O 3 6.487004 -0.487004
215 O 3 6.644520 -0.644520
216 P 2 4.188383 0.811617
217 O 3 6.691844 -0.691844
218 O 3 6.493547 -0.493547
219 O 3 6.243391 -0.243391
220 O 3 6.310327 -0.310327
221 P 2 4.275461 0.724539
222 O 3 6.703047 -0.703047
223 O 3 6.372276 -0.372276
224 O 3 6.747896 -0.747896
225 P 2 4.765754 0.234246
226 S 4 6.120567 -0.120567
227 P 2 4.732777 0.267223
228 S 4 6.476536 -0.476536
229 S 4 6.349733 -0.349733
230 S 4 6.551169 -0.551169
231 S 4 6.526120 -0.526120
232 S 4 6.270461 -0.270461
233 S 4 6.271337 -0.271337
234 P 2 4.548345 0.451655
235 S 4 6.318504 -0.318504
236 P 2 4.728922 0.271078
237 S 4 6.326984 -0.326984
238 S 4 6.314107 -0.314107
239 S 4 6.012569 -0.012569
240 S 4 6.444515 -0.444515
241 S 4 6.469584 -0.469584
242 S 4 6.446562 -0.446562
243 P 2 4.723179 0.276821
244 S 4 6.108290 -0.108290
245 P 2 4.726415 0.273585
246 S 4 6.644323 -0.644323
247 S 4 6.607794 -0.607794
248 S 4 6.259314 -0.259314
249 S 4 6.565205 -0.565205
250 S 4 6.539085 -0.539085
251 S 4 6.358824 -0.358824
252 P 2 4.776268 0.223732
253 S 4 6.251030 -0.251030
254 P 2 4.682711 0.317289
255 S 4 6.448853 -0.448853
256 S 4 6.239781 -0.239781
257 S 4 6.513316 -0.513316
258 S 4 6.491321 -0.491321
259 S 4 6.395947 -0.395947
260 S 4 6.160528 -0.160528
261 P 2 4.752010 0.247990
262 S 4 6.376194 -0.376194
263 P 2 4.779199 0.220801
264 S 4 6.127921 -0.127921
265 S 4 6.467783 -0.467783
266 S 4 6.323074 -0.323074
267 S 4 6.367740 -0.367740
268 S 4 6.267255 -0.267255
269 S 4 6.066888 -0.066888
270 P 2 4.651775 0.348225
271 S 4 6.125411 -0.125411
272 P 2 4.710585 0.289415
273 S 4 6.417282 -0.417282
274 S 4 6.372495 -0.372495
275 S 4 6.317553 -0.317553
276 S 4 6.543551 -0.543551
277 S 4 6.504285 -0.504285
278 S 4 6.617117 -0.617117
279 P 2 4.708769 0.291231
280 S 4 6.359661 -0.359661
281 P 2 4.668205 0.331795
282 S 4 6.557191 -0.557191
283 S 4 6.489546 -0.489546
284 S 4 6.298737 -0.298737
285 S 4 6.659871 -0.659871
286 S 4 6.430241 -0.430241
287 S 4 6.419290 -0.419290
288 P 2 4.805715 0.194285
289 S 4 6.231382 -0.231382
290 P 2 4.816017 0.183983
291 S 4 6.270956 -0.270956
292 S 4 6.538775 -0.538775
293 S 4 5.995062 0.004938
294 S 4 6.263387 -0.263387
295 S 4 6.207218 -0.207218
296 S 4 6.429602 -0.429602
297 P 2 4.777495 0.222505
298 S 4 6.192887 -0.192887
299 P 2 4.692564 0.307436
300 S 4 6.488550 -0.488550
301 S 4 6.393052 -0.393052
302 S 4 6.684184 -0.684184
303 S 4 6.401368 -0.401368
304 S 4 6.356210 -0.356210
305 S 4 6.481702 -0.481702
306 P 2 4.652691 0.347309
307 S 4 6.191245 -0.191245
308 P 2 4.749114 0.250886
309 S 4 6.504128 -0.504128
310 S 4 6.512550 -0.512550
311 S 4 6.473765 -0.473765
312 S 4 6.585333 -0.585333
313 S 4 6.415318 -0.415318
314 S 4 6.173351 -0.173351
315 P 2 4.593832 0.406168
316 S 4 6.369831 -0.369831
317 P 2 4.551847 0.448153
318 S 4 6.463383 -0.463383
319 S 4 6.533606 -0.533606
320 S 4 6.515088 -0.515088
321 S 4 6.406979 -0.406979
322 S 4 6.489259 -0.489259
323 S 4 6.525969 -0.525969
324 P 2 4.660143 0.339857
325 S 4 6.248328 -0.248328
326 P 2 4.607147 0.392853
327 S 4 6.491489 -0.491489
328 S 4 6.669055 -0.669055
329 S 4 6.500251 -0.500251
330 S 4 6.615199 -0.615199
331 S 4 6.448012 -0.448012
332 S 4 6.419850 -0.419850
333 P 2 4.776668 0.223332
334 S 4 6.162029 -0.162029
335 P 2 4.772637 0.227363
336 S 4 6.338875 -0.338875
337 S 4 6.501361 -0.501361
338 S 4 6.476643 -0.476643
339 S 4 5.983096 0.016904
340 S 4 6.567587 -0.567587
341 S 4 6.443356 -0.443356
342 P 2 4.766037 0.233963
343 S 4 6.155509 -0.155509
344 P 2 4.641474 0.358526
345 S 4 6.384387 -0.384387
346 S 4 6.403955 -0.403955
347 S 4 6.522678 -0.522678
348 S 4 6.367161 -0.367161
349 S 4 6.424775 -0.424775
350 S 4 6.523957 -0.523957
351 P 2 4.583448 0.416552
352 S 4 6.069603 -0.069603
353 P 2 4.806049 0.193951
354 S 4 6.378084 -0.378084
355 S 4 6.615742 -0.615742
356 S 4 6.444246 -0.444246
357 S 4 6.484957 -0.484957
358 S 4 6.452526 -0.452526
359 S 4 6.636256 -0.636256
360 P 2 4.633153 0.366847
361 S 4 6.141375 -0.141375
362 P 2 4.711618 0.288382
363 S 4 6.096377 -0.096377
364 S 4 6.440041 -0.440041
365 S 4 6.710742 -0.710742
366 S 4 6.317718 -0.317718
367 S 4 6.549018 -0.549018
368 S 4 6.436043 -0.436043
369 P 2 4.755381 0.244619
370 S 4 6.243623 -0.243623
371 P 2 4.679068 0.320932
372 S 4 6.439732 -0.439732
373 S 4 6.508632 -0.508632
374 S 4 6.333976 -0.333976
375 S 4 6.492885 -0.492885
376 S 4 6.563861 -0.563861
377 S 4 6.528658 -0.528658
# Total charge 2552.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.697 -0.697
2 Na 1 9.000 9.557 -0.557
3 Na 1 9.000 9.301 -0.301
4 Na 1 9.000 9.569 -0.569
5 Na 1 9.000 9.597 -0.597
6 Na 1 9.000 9.559 -0.559
7 Na 1 9.000 9.636 -0.636
8 Na 1 9.000 9.126 -0.126
9 Na 1 9.000 9.365 -0.365
10 Na 1 9.000 9.131 -0.131
11 Na 1 9.000 9.720 -0.720
12 Na 1 9.000 10.004 -1.004
13 Na 1 9.000 9.016 -0.016
14 Na 1 9.000 9.409 -0.409
15 Na 1 9.000 9.969 -0.969
16 Na 1 9.000 9.056 -0.056
17 Na 1 9.000 10.043 -1.043
18 Na 1 9.000 9.184 -0.184
19 Na 1 9.000 9.518 -0.518
20 Na 1 9.000 9.783 -0.783
21 Na 1 9.000 9.553 -0.553
22 Na 1 9.000 9.352 -0.352
23 Na 1 9.000 9.222 -0.222
24 Na 1 9.000 9.619 -0.619
25 Na 1 9.000 9.529 -0.529
26 Na 1 9.000 10.546 -1.546
27 Na 1 9.000 9.879 -0.879
28 Na 1 9.000 9.814 -0.814
29 Na 1 9.000 9.492 -0.492
30 Na 1 9.000 9.656 -0.656
31 Na 1 9.000 9.689 -0.689
32 Na 1 9.000 9.158 -0.158
33 Na 1 9.000 9.452 -0.452
34 Na 1 9.000 9.314 -0.314
35 Na 1 9.000 9.266 -0.266
36 Na 1 9.000 9.925 -0.925
37 Na 1 9.000 9.696 -0.696
38 Na 1 9.000 9.217 -0.217
39 Na 1 9.000 9.450 -0.450
40 Na 1 9.000 9.429 -0.429
41 Na 1 9.000 9.538 -0.538
42 Na 1 9.000 9.543 -0.543
43 Na 1 9.000 9.377 -0.377
44 Na 1 9.000 9.724 -0.724
45 Na 1 9.000 9.770 -0.770
46 Na 1 9.000 9.291 -0.291
47 Na 1 9.000 9.220 -0.220
48 Na 1 9.000 9.606 -0.606
49 Na 1 9.000 10.176 -1.176
50 Na 1 9.000 9.492 -0.492
51 Na 1 9.000 9.622 -0.622
52 Na 1 9.000 9.763 -0.763
53 Na 1 9.000 10.205 -1.205
54 Na 1 9.000 9.424 -0.424
55 Na 1 9.000 9.143 -0.143
56 Na 1 9.000 9.634 -0.634
57 Na 1 9.000 9.948 -0.948
58 Na 1 9.000 8.976 0.024
59 Na 1 9.000 9.676 -0.676
60 Na 1 9.000 9.096 -0.096
61 Na 1 9.000 9.412 -0.412
62 Na 1 9.000 9.336 -0.336
63 Na 1 9.000 9.108 -0.108
64 Na 1 9.000 9.558 -0.558
65 Na 1 9.000 10.232 -1.232
66 Na 1 9.000 9.255 -0.255
67 Na 1 9.000 9.275 -0.275
68 Na 1 9.000 10.203 -1.203
69 Na 1 9.000 9.658 -0.658
70 Na 1 9.000 9.368 -0.368
71 Na 1 9.000 9.083 -0.083
72 Na 1 9.000 9.282 -0.282
73 Na 1 9.000 9.571 -0.571
74 Na 1 9.000 9.593 -0.593
75 Na 1 9.000 9.637 -0.637
76 Na 1 9.000 9.377 -0.377
77 Na 1 9.000 9.247 -0.247
78 Na 1 9.000 9.623 -0.623
79 Na 1 9.000 9.319 -0.319
80 Na 1 9.000 9.385 -0.385
81 Na 1 9.000 9.376 -0.376
82 Na 1 9.000 9.812 -0.812
83 Na 1 9.000 9.357 -0.357
84 Na 1 9.000 9.449 -0.449
85 Na 1 9.000 9.109 -0.109
86 Na 1 9.000 9.289 -0.289
87 Na 1 9.000 9.280 -0.280
88 Na 1 9.000 9.602 -0.602
89 Na 1 9.000 9.828 -0.828
90 Na 1 9.000 9.236 -0.236
91 Na 1 9.000 9.085 -0.085
92 Na 1 9.000 9.660 -0.660
93 Na 1 9.000 9.698 -0.698
94 Na 1 9.000 9.559 -0.559
95 Na 1 9.000 9.258 -0.258
96 Na 1 9.000 9.187 -0.187
97 Na 1 9.000 9.674 -0.674
98 Na 1 9.000 9.433 -0.433
99 Na 1 9.000 9.429 -0.429
100 Na 1 9.000 9.452 -0.452
101 Na 1 9.000 9.472 -0.472
102 Na 1 9.000 9.147 -0.147
103 Na 1 9.000 9.820 -0.820
104 Na 1 9.000 9.233 -0.233
105 Na 1 9.000 9.758 -0.758
106 Na 1 9.000 9.702 -0.702
107 Na 1 9.000 9.438 -0.438
108 Na 1 9.000 9.303 -0.303
109 Na 1 9.000 9.237 -0.237
110 Na 1 9.000 9.771 -0.771
111 Na 1 9.000 9.846 -0.846
112 Na 1 9.000 9.379 -0.379
113 Na 1 9.000 9.139 -0.139
114 Na 1 9.000 9.049 -0.049
115 Na 1 9.000 9.837 -0.837
116 Na 1 9.000 9.746 -0.746
117 P 2 5.000 3.212 1.788
118 O 3 6.000 6.446 -0.446
119 O 3 6.000 6.357 -0.357
120 O 3 6.000 6.718 -0.718
121 O 3 6.000 6.285 -0.285
122 P 2 5.000 3.262 1.738
123 O 3 6.000 6.336 -0.336
124 O 3 6.000 6.354 -0.354
125 O 3 6.000 6.178 -0.178
126 P 2 5.000 3.252 1.748
127 O 3 6.000 6.360 -0.360
128 O 3 6.000 6.286 -0.286
129 O 3 6.000 6.759 -0.759
130 O 3 6.000 6.730 -0.730
131 P 2 5.000 3.304 1.696
132 O 3 6.000 6.439 -0.439
133 O 3 6.000 6.477 -0.477
134 O 3 6.000 6.485 -0.485
135 P 2 5.000 3.285 1.715
136 O 3 6.000 6.465 -0.465
137 O 3 6.000 6.702 -0.702
138 O 3 6.000 6.602 -0.602
139 O 3 6.000 6.242 -0.242
140 P 2 5.000 3.404 1.596
141 O 3 6.000 6.521 -0.521
142 O 3 6.000 6.361 -0.361
143 O 3 6.000 6.533 -0.533
144 P 2 5.000 3.271 1.729
145 O 3 6.000 6.032 -0.032
146 O 3 6.000 6.375 -0.375
147 O 3 6.000 6.720 -0.720
148 O 3 6.000 6.367 -0.367
149 P 2 5.000 3.524 1.476
150 O 3 6.000 6.474 -0.474
151 O 3 6.000 6.126 -0.126
152 O 3 6.000 6.303 -0.303
153 P 2 5.000 3.208 1.792
154 O 3 6.000 6.008 -0.008
155 O 3 6.000 6.494 -0.494
156 O 3 6.000 6.732 -0.732
157 O 3 6.000 6.242 -0.242
158 P 2 5.000 3.392 1.608
159 O 3 6.000 6.274 -0.274
160 O 3 6.000 6.512 -0.512
161 O 3 6.000 6.118 -0.118
162 P 2 5.000 3.197 1.803
163 O 3 6.000 6.089 -0.089
164 O 3 6.000 6.345 -0.345
165 O 3 6.000 6.766 -0.766
166 O 3 6.000 6.290 -0.290
167 P 2 5.000 3.291 1.709
168 O 3 6.000 6.423 -0.423
169 O 3 6.000 6.372 -0.372
170 O 3 6.000 6.433 -0.433
171 P 2 5.000 3.328 1.672
172 O 3 6.000 6.443 -0.443
173 O 3 6.000 6.290 -0.290
174 O 3 6.000 6.537 -0.537
175 O 3 6.000 6.324 -0.324
176 P 2 5.000 3.541 1.459
177 O 3 6.000 6.265 -0.265
178 O 3 6.000 6.330 -0.330
179 O 3 6.000 6.269 -0.269
180 P 2 5.000 3.336 1.664
181 O 3 6.000 6.791 -0.791
182 O 3 6.000 6.396 -0.396
183 O 3 6.000 6.792 -0.792
184 O 3 6.000 6.471 -0.471
185 P 2 5.000 3.434 1.566
186 O 3 6.000 6.334 -0.334
187 O 3 6.000 6.398 -0.398
188 O 3 6.000 6.410 -0.410
189 P 2 5.000 3.284 1.716
190 O 3 6.000 6.293 -0.293
191 O 3 6.000 6.656 -0.656
192 O 3 6.000 6.738 -0.738
193 O 3 6.000 6.365 -0.365
194 P 2 5.000 3.260 1.740
195 O 3 6.000 6.348 -0.348
196 O 3 6.000 6.271 -0.271
197 O 3 6.000 6.266 -0.266
198 P 2 5.000 3.296 1.704
199 O 3 6.000 6.738 -0.738
200 O 3 6.000 6.373 -0.373
201 O 3 6.000 6.676 -0.676
202 O 3 6.000 6.742 -0.742
203 P 2 5.000 3.368 1.632
204 O 3 6.000 6.805 -0.805
205 O 3 6.000 6.387 -0.387
206 O 3 6.000 6.287 -0.287
207 P 2 5.000 3.316 1.684
208 O 3 6.000 6.695 -0.695
209 O 3 6.000 6.316 -0.316
210 O 3 6.000 6.740 -0.740
211 O 3 6.000 6.495 -0.495
212 P 2 5.000 3.245 1.755
213 O 3 6.000 6.585 -0.585
214 O 3 6.000 6.331 -0.331
215 O 3 6.000 6.279 -0.279
216 P 2 5.000 3.324 1.676
217 O 3 6.000 6.407 -0.407
218 O 3 6.000 6.596 -0.596
219 O 3 6.000 6.537 -0.537
220 O 3 6.000 6.462 -0.462
221 P 2 5.000 3.388 1.612
222 O 3 6.000 6.542 -0.542
223 O 3 6.000 6.511 -0.511
224 O 3 6.000 6.406 -0.406
225 P 2 5.000 4.457 0.543
226 S 4 6.000 5.914 0.086
227 P 2 5.000 4.470 0.530
228 S 4 6.000 5.570 0.430
229 S 4 6.000 5.774 0.226
230 S 4 6.000 5.814 0.186
231 S 4 6.000 5.858 0.142
232 S 4 6.000 5.810 0.190
233 S 4 6.000 5.916 0.084
234 P 2 5.000 4.425 0.575
235 S 4 6.000 5.809 0.191
236 P 2 5.000 4.417 0.583
237 S 4 6.000 5.382 0.618
238 S 4 6.000 5.804 0.196
239 S 4 6.000 5.336 0.664
240 S 4 6.000 5.561 0.439
241 S 4 6.000 5.577 0.423
242 S 4 6.000 5.796 0.204
243 P 2 5.000 4.307 0.693
244 S 4 6.000 5.776 0.224
245 P 2 5.000 4.484 0.516
246 S 4 6.000 5.549 0.451
247 S 4 6.000 5.424 0.576
248 S 4 6.000 5.946 0.054
249 S 4 6.000 5.569 0.431
250 S 4 6.000 5.737 0.263
251 S 4 6.000 5.475 0.525
252 P 2 5.000 4.408 0.592
253 S 4 6.000 5.847 0.153
254 P 2 5.000 4.479 0.521
255 S 4 6.000 5.563 0.437
256 S 4 6.000 5.952 0.048
257 S 4 6.000 5.808 0.192
258 S 4 6.000 5.694 0.306
259 S 4 6.000 5.768 0.232
260 S 4 6.000 5.805 0.195
261 P 2 5.000 4.443 0.557
262 S 4 6.000 5.511 0.489
263 P 2 5.000 4.378 0.622
264 S 4 6.000 5.794 0.206
265 S 4 6.000 5.621 0.379
266 S 4 6.000 5.644 0.356
267 S 4 6.000 5.855 0.145
268 S 4 6.000 5.692 0.308
269 S 4 6.000 5.865 0.135
270 P 2 5.000 4.409 0.591
271 S 4 6.000 5.961 0.039
272 P 2 5.000 4.410 0.590
273 S 4 6.000 5.786 0.214
274 S 4 6.000 5.808 0.192
275 S 4 6.000 5.816 0.184
276 S 4 6.000 5.785 0.215
277 S 4 6.000 5.652 0.348
278 S 4 6.000 5.696 0.304
279 P 2 5.000 4.466 0.534
280 S 4 6.000 5.639 0.361
281 P 2 5.000 4.399 0.601
282 S 4 6.000 5.598 0.402
283 S 4 6.000 5.660 0.340
284 S 4 6.000 5.496 0.504
285 S 4 6.000 5.496 0.504
286 S 4 6.000 5.666 0.334
287 S 4 6.000 5.887 0.113
288 P 2 5.000 4.245 0.755
289 S 4 6.000 5.880 0.120
290 P 2 5.000 4.530 0.470
291 S 4 6.000 5.488 0.512
292 S 4 6.000 5.612 0.388
293 S 4 6.000 5.954 0.046
294 S 4 6.000 5.921 0.079
295 S 4 6.000 5.612 0.388
296 S 4 6.000 5.674 0.326
297 P 2 5.000 4.295 0.705
298 S 4 6.000 5.617 0.383
299 P 2 5.000 4.493 0.507
300 S 4 6.000 5.579 0.421
301 S 4 6.000 5.436 0.564
302 S 4 6.000 5.504 0.496
303 S 4 6.000 5.731 0.269
304 S 4 6.000 5.993 0.007
305 S 4 6.000 5.601 0.399
306 P 2 5.000 4.508 0.492
307 S 4 6.000 5.772 0.228
308 P 2 5.000 4.436 0.564
309 S 4 6.000 5.556 0.444
310 S 4 6.000 5.786 0.214
311 S 4 6.000 5.814 0.186
312 S 4 6.000 5.510 0.490
313 S 4 6.000 5.854 0.146
314 S 4 6.000 5.920 0.080
315 P 2 5.000 4.477 0.523
316 S 4 6.000 5.641 0.359
317 P 2 5.000 4.427 0.573
318 S 4 6.000 5.665 0.335
319 S 4 6.000 5.633 0.367
320 S 4 6.000 5.418 0.582
321 S 4 6.000 5.641 0.359
322 S 4 6.000 5.546 0.454
323 S 4 6.000 5.808 0.192
324 P 2 5.000 4.417 0.583
325 S 4 6.000 5.608 0.392
326 P 2 5.000 4.417 0.583
327 S 4 6.000 5.657 0.343
328 S 4 6.000 5.540 0.460
329 S 4 6.000 5.589 0.411
330 S 4 6.000 5.364 0.636
331 S 4 6.000 5.711 0.289
332 S 4 6.000 5.696 0.304
333 P 2 5.000 4.436 0.564
334 S 4 6.000 5.824 0.176
335 P 2 5.000 4.399 0.601
336 S 4 6.000 5.679 0.321
337 S 4 6.000 5.732 0.268
338 S 4 6.000 5.564 0.436
339 S 4 6.000 5.794 0.206
340 S 4 6.000 5.519 0.481
341 S 4 6.000 5.698 0.302
342 P 2 5.000 4.475 0.525
343 S 4 6.000 5.972 0.028
344 P 2 5.000 4.515 0.485
345 S 4 6.000 5.938 0.062
346 S 4 6.000 5.813 0.187
347 S 4 6.000 5.791 0.209
348 S 4 6.000 5.758 0.242
349 S 4 6.000 5.918 0.082
350 S 4 6.000 5.839 0.161
351 P 2 5.000 4.495 0.505
352 S 4 6.000 5.712 0.288
353 P 2 5.000 4.267 0.733
354 S 4 6.000 5.839 0.161
355 S 4 6.000 5.623 0.377
356 S 4 6.000 5.577 0.423
357 S 4 6.000 5.509 0.491
358 S 4 6.000 5.597 0.403
359 S 4 6.000 5.603 0.397
360 P 2 5.000 4.470 0.530
361 S 4 6.000 5.912 0.088
362 P 2 5.000 4.512 0.488
363 S 4 6.000 5.940 0.060
364 S 4 6.000 5.563 0.437
365 S 4 6.000 5.433 0.567
366 S 4 6.000 5.983 0.017
367 S 4 6.000 5.536 0.464
368 S 4 6.000 5.348 0.652
369 P 2 5.000 4.433 0.567
370 S 4 6.000 5.767 0.233
371 P 2 5.000 4.449 0.551
372 S 4 6.000 5.703 0.297
373 S 4 6.000 5.741 0.259
374 S 4 6.000 5.863 0.137
375 S 4 6.000 5.437 0.563
376 S 4 6.000 5.655 0.345
377 S 4 6.000 5.432 0.568
Total Charge -0.001
!-----------------------------------------------------------------------------!
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.5628928207 313.4371071793
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5070.0948235512 -4756.6577329947
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999833772
Total charge density (r-space): 0.0000166228
Total Rho_soft + Rho0_soft (g-space): -0.0000057446
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -8424.134167521120617
STRESS TENSOR [GPa]
X Y Z
X 0.23945015 0.00577196 0.16770388
Y 0.00577196 -0.30810064 0.33174394
Z 0.16770388 0.33174394 0.01246439
1/3 Trace(stress tensor): -1.87287027E-02
Det(stress tensor) : -1.79649815E-02
EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
-0.52588142 0.08996231 0.37973300
0.11352114 -0.66621403 0.73706975
0.82965130 0.47172099 0.29859342
-0.54661840 0.57761420 0.60627564
-------- Informations at step = 7 ------------
Optimization Method = BFGS
Total Energy = -8424.1341675211
Internal Pressure [bar] = -187.2870274063
Real energy change = -0.6854852730
Predicted change in energy = -0.6133378961
Scaling factor = 0.7214499571
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 817.516
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.1296746135
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0865705708
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0156190513
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = -287.2870274063
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 8
--------------------------
Step is scaled; Scaling factor = 0.56283
CELL| Volume [angstrom^3]: 8464.371
CELL| Vector a [angstrom]: 20.380 0.000 0.000 |a| = 20.380
CELL| Vector b [angstrom]: 0.000 20.380 0.000 |b| = 20.380
CELL| Vector c [angstrom]: 0.000 0.000 20.380 |c| = 20.380
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
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 11856588 cutoff [a.u.] 250.00
count for grid 2: 6126021 cutoff [a.u.] 83.33
count for grid 3: 5794345 cutoff [a.u.] 27.78
count for grid 4: 2237810 cutoff [a.u.] 9.26
count for grid 5: 598557 cutoff [a.u.] 3.09
total gridlevel count : 26613321
PW_GRID| Information for grid number 2189
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 144 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 250.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -137 137 Points: 275
PW_GRID| Bounds 2 -137 137 Points: 275
PW_GRID| Bounds 3 -137 137 Points: 275
PW_GRID| Volume element (a.u.^3) 0.2747E-02 Volume (a.u.^3) 57120.4087
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 144422.7 144650 144375
PW_GRID| G-Rays 525.2 526 525
PW_GRID| Real Space Points 144422.7 151250 75625
PW_GRID| Information for grid number 2190
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 144 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 83.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -80 79 Points: 160
PW_GRID| Bounds 2 -80 79 Points: 160
PW_GRID| Bounds 3 -80 79 Points: 160
PW_GRID| Volume element (a.u.^3) 0.1395E-01 Volume (a.u.^3) 57120.4087
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 28444.4 28800 28160
PW_GRID| G-Rays 177.8 180 176
PW_GRID| Real Space Points 28444.4 51200 25600
PW_GRID| Information for grid number 2191
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 27.8
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -48 47 Points: 96
PW_GRID| Bounds 2 -48 47 Points: 96
PW_GRID| Bounds 3 -48 47 Points: 96
PW_GRID| Volume element (a.u.^3) 0.6456E-01 Volume (a.u.^3) 57120.4087
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 6144.0 6240 6048
PW_GRID| G-Rays 64.0 65 63
PW_GRID| Real Space Points 6144.0 6144 6144
PW_GRID| Information for grid number 2192
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 9.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -27 26 Points: 54
PW_GRID| Bounds 2 -27 26 Points: 54
PW_GRID| Bounds 3 -27 26 Points: 54
PW_GRID| Volume element (a.u.^3) 0.3628 Volume (a.u.^3) 57120.4087
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 1093.5 1188 1026
PW_GRID| G-Rays 20.2 22 19
PW_GRID| Real Space Points 1093.5 1350 864
PW_GRID| Information for grid number 2193
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 3.1
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -16 15 Points: 32
PW_GRID| Bounds 2 -16 15 Points: 32
PW_GRID| Bounds 3 -16 15 Points: 32
PW_GRID| Volume element (a.u.^3) 1.743 Volume (a.u.^3) 57120.4087
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 227.6 256 192
PW_GRID| G-Rays 7.1 8 6
PW_GRID| Real Space Points 227.6 288 128
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 2189
RS_GRID| Bounds 1 -137 137 Points: 275
RS_GRID| Bounds 2 -137 137 Points: 275
RS_GRID| Bounds 3 -137 137 Points: 275
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 28
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 28
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 28
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 124.8 125 124
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 101.8 102 101
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 101.8 102 101
RS_GRID| Information for grid number 2190
RS_GRID| Bounds 1 -80 79 Points: 160
RS_GRID| Bounds 2 -80 79 Points: 160
RS_GRID| Bounds 3 -80 79 Points: 160
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 26
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 26
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 26
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 92.0 92 92
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 78.7 79 78
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 78.7 79 78
RS_GRID| Information for grid number 2191
RS_GRID| Bounds 1 -48 47 Points: 96
RS_GRID| Bounds 2 -48 47 Points: 96
RS_GRID| Bounds 3 -48 47 Points: 96
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 2192
RS_GRID| Bounds 1 -27 26 Points: 54
RS_GRID| Bounds 2 -27 26 Points: 54
RS_GRID| Bounds 3 -27 26 Points: 54
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 2193
RS_GRID| Bounds 1 -16 15 Points: 32
RS_GRID| Bounds 2 -16 15 Points: 32
RS_GRID| Bounds 3 -16 15 Points: 32
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 197490
Total number of matrix elements: 61737879
Average number of particle pairs: 1372
Maximum number of particle pairs: 1698
Average number of matrix element: 428736
Maximum number of matrix elements: 473746
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 71167
Percentage non-zero blocks: 99.88
Average number of blocks per CPU: 495
Maximum number of blocks per CPU: 615
Average number of matrix elements per CPU: 160090
Maximum number of matrix elements per CPU: 180098
Number of electrons: 2552
Number of occupied orbitals: 1276
Number of molecular orbitals: 1276
Number of orbital functions: 6786
Number of independent orbital functions: 6786
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
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.7477434997 313.2522565003
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5080.0910028032 -4766.8387664837
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999798192
Total charge density (r-space): 0.0000201808
Total Rho_soft + Rho0_soft (g-space): -0.0000022081
1 OT CG 0.80E-01 11.6 0.00142941 -8423.3621391931 -8.42E+03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.2564065468 313.7435934532
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5046.5281417470 -4732.7845682226
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999800712
Total charge density (r-space): 0.0000199288
Total Rho_soft + Rho0_soft (g-space): -0.0000024548
2 OT LS 0.65E-01 8.6 -8423.9097927495
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.3501915803 313.6498084197
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5052.4221261944 -4738.7723377466
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999800282
Total charge density (r-space): 0.0000199718
Total Rho_soft + Rho0_soft (g-space): -0.0000024128
3 OT CG 0.65E-01 10.9 0.00090275 -8423.9321028379 -5.70E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.2385776760 313.7614223240
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5045.6089423269 -4731.8475398795
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999801233
Total charge density (r-space): 0.0000198767
Total Rho_soft + Rho0_soft (g-space): -0.0000025068
4 OT LS 0.80E-01 8.5 -8424.2087980785
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.2117179172 313.7882820828
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5044.2802321551 -4730.4919699271
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999801452
Total charge density (r-space): 0.0000198548
Total Rho_soft + Rho0_soft (g-space): -0.0000025284
5 OT CG 0.80E-01 10.8 0.00114456 -8424.2187867423 -2.87E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.1079438205 313.8920561795
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5046.7126571610 -4732.8206206443
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999803372
Total charge density (r-space): 0.0000196628
Total Rho_soft + Rho0_soft (g-space): -0.0000027193
6 OT LS 0.25E-01 8.6 -8423.6695158094
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.1885429624 313.8114570376
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5043.9251622221 -4730.1137249771
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999802075
Total charge density (r-space): 0.0000197925
Total Rho_soft + Rho0_soft (g-space): -0.0000025904
7 OT CG 0.25E-01 11.0 0.00075581 -8424.3562156306 -1.37E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.2143868265 313.7856131735
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5046.2093254474 -4732.4237320472
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999802267
Total charge density (r-space): 0.0000197733
Total Rho_soft + Rho0_soft (g-space): -0.0000026099
8 OT LS 0.43E-01 8.5 -8424.4411127591
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.2320102639 313.7679897361
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5048.0395453475 -4734.2715753717
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999802397
Total charge density (r-space): 0.0000197603
Total Rho_soft + Rho0_soft (g-space): -0.0000026230
9 OT CG 0.43E-01 11.0 0.00062762 -8424.4586958998 -1.02E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.2892078069 313.7107921931
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5051.7002183848 -4737.9894459448
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999802469
Total charge density (r-space): 0.0000197531
Total Rho_soft + Rho0_soft (g-space): -0.0000026308
10 OT LS 0.36E-01 8.7 -8424.5170092193
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.2800102528 313.7199897472
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5051.0426618719 -4737.3226918787
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999802460
Total charge density (r-space): 0.0000197540
Total Rho_soft + Rho0_soft (g-space): -0.0000026298
11 OT CG 0.36E-01 11.2 0.00041730 -8424.5193581159 -6.07E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.3075671584 313.6924328416
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5051.5613318239 -4737.8689187394
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999802429
Total charge density (r-space): 0.0000197571
Total Rho_soft + Rho0_soft (g-space): -0.0000026269
12 OT LS 0.54E-01 8.8 -8424.5554779450
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.3219059589 313.6780940411
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5051.8991002154 -4738.2210259335
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999802407
Total charge density (r-space): 0.0000197593
Total Rho_soft + Rho0_soft (g-space): -0.0000026249
13 OT CG 0.54E-01 11.3 0.00040464 -8424.5604057556 -4.10E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.3535286630 313.6464713370
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5051.4231055639 -4737.7766539999
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999802270
Total charge density (r-space): 0.0000197730
Total Rho_soft + Rho0_soft (g-space): -0.0000026115
14 OT LS 0.50E-01 8.7 -8424.5960155096
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.3512174853 313.6487825147
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5051.4416625557 -4737.7928998130
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999802281
Total charge density (r-space): 0.0000197719
Total Rho_soft + Rho0_soft (g-space): -0.0000026125
15 OT CG 0.50E-01 11.1 0.00043050 -8424.5962105319 -3.58E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.3663254094 313.6336745906
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5050.4051957910 -4736.7715409920
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999802085
Total charge density (r-space): 0.0000197915
Total Rho_soft + Rho0_soft (g-space): -0.0000025931
16 OT LS 0.38E-01 8.8 -8424.6238698072
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.3624231651 313.6375768349
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5050.5889656836 -4736.9514086352
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999802136
Total charge density (r-space): 0.0000197864
Total Rho_soft + Rho0_soft (g-space): -0.0000025981
17 OT CG 0.38E-01 11.3 0.00035391 -8424.6269004320 -3.07E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.3501110740 313.6498889260
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5049.7116388560 -4736.0617697289
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999802011
Total charge density (r-space): 0.0000197989
Total Rho_soft + Rho0_soft (g-space): -0.0000025855
18 OT LS 0.48E-01 8.9 -8424.6517523961
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.3472580865 313.6527419135
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5049.5337946654 -4735.8810725541
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999801979
Total charge density (r-space): 0.0000198021
Total Rho_soft + Rho0_soft (g-space): -0.0000025822
19 OT CG 0.48E-01 11.2 0.00030834 -8424.6527976999 -2.59E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.3190650492 313.6809349508
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5048.6346272393 -4734.9537121042
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999801843
Total charge density (r-space): 0.0000198157
Total Rho_soft + Rho0_soft (g-space): -0.0000025684
20 OT LS 0.48E-01 9.0 -8424.6725923108
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.3189280250 313.6810719750
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5048.6308235053 -4734.9497713461
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999801843
Total charge density (r-space): 0.0000198157
Total Rho_soft + Rho0_soft (g-space): -0.0000025683
21 OT CG 0.48E-01 11.4 0.00025308 -8424.6725936553 -1.98E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.2975777055 313.7024222945
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5048.2853314796 -4734.5829290103
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999801748
Total charge density (r-space): 0.0000198252
Total Rho_soft + Rho0_soft (g-space): -0.0000025587
22 OT LS 0.53E-01 9.0 -8424.6871579178
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.2954541090 313.7045458910
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5048.2597538311 -4734.5552277663
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999801738
Total charge density (r-space): 0.0000198262
Total Rho_soft + Rho0_soft (g-space): -0.0000025577
23 OT CG 0.53E-01 11.4 0.00022999 -8424.6872926800 -1.47E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.2846357510 313.7153642490
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5048.6202435951 -4734.9048991828
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999801632
Total charge density (r-space): 0.0000198368
Total Rho_soft + Rho0_soft (g-space): -0.0000025470
24 OT LS 0.46E-01 8.9 -8424.6976633987
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.2859749949 313.7140250051
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5048.5641325816 -4734.8501274120
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999801646
Total charge density (r-space): 0.0000198354
Total Rho_soft + Rho0_soft (g-space): -0.0000025484
25 OT CG 0.46E-01 11.5 0.00020577 -8424.6978717174 -1.06E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.2868576822 313.7131423178
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5049.1979411721 -4735.4848186974
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999801570
Total charge density (r-space): 0.0000198430
Total Rho_soft + Rho0_soft (g-space): -0.0000025407
26 OT LS 0.45E-01 9.1 -8424.7062175242
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.2868417851 313.7131582149
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5049.1877842482 -4735.4746458762
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999801571
Total charge density (r-space): 0.0000198429
Total Rho_soft + Rho0_soft (g-space): -0.0000025408
27 OT CG 0.45E-01 11.8 0.00017574 -8424.7062183613 -8.35E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.2914619282 313.7085380718
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5049.4925271253 -4735.7840088982
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999801553
Total charge density (r-space): 0.0000198447
Total Rho_soft + Rho0_soft (g-space): -0.0000025392
28 OT LS 0.56E-01 9.1 -8424.7134430439
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.2925650776 313.7074349224
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5049.5722179915 -4735.8648029142
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999801549
Total charge density (r-space): 0.0000198451
Total Rho_soft + Rho0_soft (g-space): -0.0000025387
29 OT CG 0.56E-01 11.6 0.00014985 -8424.7137061909 -7.49E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.2952038357 313.7047961643
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5049.1545668695 -4735.4497905434
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999801617
Total charge density (r-space): 0.0000198383
Total Rho_soft + Rho0_soft (g-space): -0.0000025455
30 OT LS 0.57E-01 9.2 -8424.7192828200
Leaving inner SCF loop after reaching 30 steps.
Electronic density on regular grids: -2238.2952038357 313.7047961643
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5049.1545668695 -4735.4497905434
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999801617
Total charge density (r-space): 0.0000198383
Total Rho_soft + Rho0_soft (g-space): -0.0000025455
Overlap energy of the core charge distribution: 0.00000193941060
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5307.15745740530292
Hartree energy: 6233.35709270635743
Exchange-correlation energy: -1089.51712623263757
GAPW| Exc from hard and soft atomic rho1: -401.44738786613539
GAPW| local Eh = 1 center integrals: 48.90169174815846
Total energy: -8424.71928281995133
outer SCF iter = 1 RMS gradient = 0.15E-03 energy = -8424.7192828200
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.2952812982 313.7047187018
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5049.1441191696 -4735.4394203059
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999801619
Total charge density (r-space): 0.0000198381
Total Rho_soft + Rho0_soft (g-space): -0.0000025457
1 OT CG 0.80E-01 26.0 0.00016762 -8424.7192872645 -5.58E-03
Trace(PS): 2552.0000000003
Electronic density on regular grids: -2238.2862116369 313.7137883631
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5048.1713965929 -4734.4576280604
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999801695
Total charge density (r-space): 0.0000198305
Total Rho_soft + Rho0_soft (g-space): -0.0000025532
2 OT LS 0.24E-01 8.5 -8424.7058053823
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.2929806892 313.7070193108
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5048.8475933024 -4735.1405938274
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999801643
Total charge density (r-space): 0.0000198357
Total Rho_soft + Rho0_soft (g-space): -0.0000025481
3 OT CG 0.24E-01 11.0 0.00012679 -8424.7221591604 -2.87E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.2903626310 313.7096373690
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5048.5250485587 -4734.8154310226
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999801671
Total charge density (r-space): 0.0000198329
Total Rho_soft + Rho0_soft (g-space): -0.0000025509
4 OT LS 0.63E-01 8.9 -8424.7248304975
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.2859456665 313.7140543335
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5047.9988558139 -4734.2848213088
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999801716
Total charge density (r-space): 0.0000198284
Total Rho_soft + Rho0_soft (g-space): -0.0000025554
5 OT CG 0.63E-01 10.8 0.00013049 -8424.7265500091 -4.39E-03
Trace(PS): 2552.0000000038
Electronic density on regular grids: -2238.2847455151 313.7152544849
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5047.8239343063 -4734.1086996421
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999801793
Total charge density (r-space): 0.0000198207
Total Rho_soft + Rho0_soft (g-space): -0.0000025631
6 OT LS 0.54E-01 8.6 -8424.7304633036
Trace(PS): 2552.0000000024
Electronic density on regular grids: -2238.2848826531 313.7151173469
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5047.8433427360 -4734.1282452118
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999801774
Total charge density (r-space): 0.0000198226
Total Rho_soft + Rho0_soft (g-space): -0.0000025611
7 OT CG 0.54E-01 11.2 0.00014633 -8424.7305659299 -4.02E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.2929419748 313.7070580252
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5048.5132479474 -4734.8062097466
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999801757
Total charge density (r-space): 0.0000198243
Total Rho_soft + Rho0_soft (g-space): -0.0000025595
8 OT LS 0.40E-01 8.5 -8424.7338703769
Trace(PS): 2552.0000000365
Electronic density on regular grids: -2238.2907906668 313.7092093332
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5048.3308234633 -4734.6216339181
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999802120
Total charge density (r-space): 0.0000197880
Total Rho_soft + Rho0_soft (g-space): -0.0000025958
9 OT CG 0.40E-01 11.0 0.00012076 -8424.7343177823 -3.75E-03
Trace(PS): 2551.9999999999
Electronic density on regular grids: -2238.2983976795 313.7016023205
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5048.9231331656 -4735.2215506696
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999801755
Total charge density (r-space): 0.0000198245
Total Rho_soft + Rho0_soft (g-space): -0.0000025593
10 OT LS 0.38E-01 8.7 -8424.7366831364
Trace(PS): 2551.9999999999
Electronic density on regular grids: -2238.2978669749 313.7021330251
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5048.8812834254 -4735.1791702248
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999801755
Total charge density (r-space): 0.0000198245
Total Rho_soft + Rho0_soft (g-space): -0.0000025594
11 OT CG 0.38E-01 11.4 0.00010333 -8424.7366962806 -2.38E-03
Trace(PS): 2551.9999999997
Electronic density on regular grids: -2238.3010817032 313.6989182968
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5049.1407872756 -4735.4418888022
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999801766
Total charge density (r-space): 0.0000198234
Total Rho_soft + Rho0_soft (g-space): -0.0000025605
12 OT LS 0.49E-01 8.6 -8424.7388418517
Trace(PS): 2551.9999999995
Electronic density on regular grids: -2238.3020898761 313.6979101239
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5049.2226118309 -4735.5247215302
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999801768
Total charge density (r-space): 0.0000198232
Total Rho_soft + Rho0_soft (g-space): -0.0000025607
13 OT CG 0.49E-01 11.8 0.00009711 -8424.7389636028 -2.27E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.2980755464 313.7019244536
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5049.0959749845 -4735.3940703515
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999801794
Total charge density (r-space): 0.0000198206
Total Rho_soft + Rho0_soft (g-space): -0.0000025633
14 OT LS 0.48E-01 9.1 -8424.7409363730
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.2981310589 313.7018689411
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5049.0976207843 -4735.3957716638
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999801794
Total charge density (r-space): 0.0000198206
Total Rho_soft + Rho0_soft (g-space): -0.0000025632
15 OT CG 0.48E-01 11.6 0.00009887 -8424.7409368019 -1.97E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.2889439338 313.7110560662
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5048.7581234504 -4735.0470872047
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999801795
Total charge density (r-space): 0.0000198205
Total Rho_soft + Rho0_soft (g-space): -0.0000025632
16 OT LS 0.42E-01 9.3 -8424.7426617145
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.2901664068 313.7098335932
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5048.8026065728 -4735.0927928001
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999801795
Total charge density (r-space): 0.0000198205
Total Rho_soft + Rho0_soft (g-space): -0.0000025633
17 OT CG 0.42E-01 11.8 0.00008734 -8424.7427051964 -1.77E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.2846748718 313.7153251282
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5048.6560914526 -4734.9407861482
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999801763
Total charge density (r-space): 0.0000198237
Total Rho_soft + Rho0_soft (g-space): -0.0000025600
18 OT LS 0.46E-01 9.3 -8424.7442193075
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.2841052970 313.7158947030
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5048.6413199812 -4734.9254451022
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999801760
Total charge density (r-space): 0.0000198240
Total Rho_soft + Rho0_soft (g-space): -0.0000025597
19 OT CG 0.46E-01 11.9 0.00008191 -8424.7442337495 -1.53E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.2830734274 313.7169265726
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5048.6969126093 -4734.9800058663
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999801704
Total charge density (r-space): 0.0000198296
Total Rho_soft + Rho0_soft (g-space): -0.0000025541
20 OT LS 0.49E-01 9.3 -8424.7456609698
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.2830186035 313.7169813965
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5048.7010386823 -4734.9840771159
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999801700
Total charge density (r-space): 0.0000198300
Total Rho_soft + Rho0_soft (g-space): -0.0000025537
21 OT CG 0.49E-01 12.1 0.00008192 -8424.7456664172 -1.43E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.2856104035 313.7143895965
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5048.8412745931 -4735.1269048334
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999801632
Total charge density (r-space): 0.0000198368
Total Rho_soft + Rho0_soft (g-space): -0.0000025469
22 OT LS 0.45E-01 9.3 -8424.7469749597
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.2853866801 313.7146133199
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5048.8293691870 -4735.1147757033
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999801637
Total charge density (r-space): 0.0000198363
Total Rho_soft + Rho0_soft (g-space): -0.0000025475
23 OT CG 0.45E-01 12.0 0.00007485 -8424.7469847850 -1.32E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.2878090378 313.7121909622
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5048.8540308809 -4735.1418597587
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999801599
Total charge density (r-space): 0.0000198401
Total Rho_soft + Rho0_soft (g-space): -0.0000025437
24 OT LS 0.44E-01 9.4 -8424.7480413050
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.2877110205 313.7122889795
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5048.8528233325 -4735.1405541929
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999801601
Total charge density (r-space): 0.0000198399
Total Rho_soft + Rho0_soft (g-space): -0.0000025439
25 OT CG 0.44E-01 12.0 0.00006467 -8424.7480429721 -1.06E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.2884632754 313.7115367246
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5048.7708144981 -4735.0592976137
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999801598
Total charge density (r-space): 0.0000198402
Total Rho_soft + Rho0_soft (g-space): -0.0000025436
26 OT LS 0.45E-01 9.5 -8424.7488559888
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.2884891035 313.7115108965
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5048.7684868457 -4735.0569957893
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999801598
Total charge density (r-space): 0.0000198402
Total Rho_soft + Rho0_soft (g-space): -0.0000025436
27 OT CG 0.45E-01 12.1 0.00005732 -8424.7488566862 -8.14E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.2885230749 313.7114769251
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5048.6973217524 -4734.9858646652
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999801621
Total charge density (r-space): 0.0000198379
Total Rho_soft + Rho0_soft (g-space): -0.0000025459
28 OT LS 0.44E-01 9.4 -8424.7494776771
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.2885204101 313.7114795899
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5048.6991913668 -4734.9877316149
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999801621
Total charge density (r-space): 0.0000198379
Total Rho_soft + Rho0_soft (g-space): -0.0000025458
29 OT CG 0.44E-01 12.1 0.00005154 -8424.7494781824 -6.21E-04
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.2886191705 313.7113808295
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5048.7184054972 -4735.0070445024
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999801653
Total charge density (r-space): 0.0000198347
Total Rho_soft + Rho0_soft (g-space): -0.0000025491
30 OT LS 0.47E-01 9.6 -8424.7500151152
Leaving inner SCF loop after reaching 30 steps.
Electronic density on regular grids: -2238.2886191705 313.7113808295
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5048.7184054972 -4735.0070445024
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999801653
Total charge density (r-space): 0.0000198347
Total Rho_soft + Rho0_soft (g-space): -0.0000025491
Overlap energy of the core charge distribution: 0.00000193941060
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5307.21754364870048
Hartree energy: 6233.31254450850611
Exchange-correlation energy: -1089.55268675567686
GAPW| Exc from hard and soft atomic rho1: -401.45589348943082
GAPW| local Eh = 1 center integrals: 48.89948755365066
Total energy: -8424.75001511524715
outer SCF iter = 2 RMS gradient = 0.52E-04 energy = -8424.7500151152
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.2886294562 313.7113705438
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5048.7200748723 -4735.0087241629
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999801655
Total charge density (r-space): 0.0000198345
Total Rho_soft + Rho0_soft (g-space): -0.0000025493
1 OT CG 0.80E-01 26.5 0.00004962 -8424.7500176894 -5.40E-04
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -2238.2886294562 313.7113705438
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5048.7200748723 -4735.0087241629
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999801655
Total charge density (r-space): 0.0000198345
Total Rho_soft + Rho0_soft (g-space): -0.0000025493
Overlap energy of the core charge distribution: 0.00000193941060
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5307.21687083279176
Hartree energy: 6233.31320885397690
Exchange-correlation energy: -1089.55266324626200
GAPW| Exc from hard and soft atomic rho1: -401.45588379483985
GAPW| local Eh = 1 center integrals: 48.89946024591457
Total energy: -8424.75001768941729
outer SCF iter = 3 RMS gradient = 0.50E-04 energy = -8424.7500176894
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.2885932331 313.7114067669
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5048.8494791877 -4735.1380922553
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999801655
Total charge density (r-space): 0.0000198345
Total Rho_soft + Rho0_soft (g-space): -0.0000025492
1 OT CG 0.80E-01 42.9 0.00016090 -8424.7489190762 1.10E-03
Trace(PS): 2552.0000000007
Electronic density on regular grids: -2238.2856837214 313.7143162786
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5048.8113286891 -4735.0970322422
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999801682
Total charge density (r-space): 0.0000198318
Total Rho_soft + Rho0_soft (g-space): -0.0000025520
2 OT LS 0.14E-01 9.0 -8424.7173541663
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.2884790960 313.7115209040
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5048.8356599475 -4735.1241588774
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999801661
Total charge density (r-space): 0.0000198339
Total Rho_soft + Rho0_soft (g-space): -0.0000025499
3 OT CG 0.14E-01 11.5 0.00003344 -8424.7505441872 -1.63E-03
*** SCF run converged in 3 steps ***
Electronic density on regular grids: -2238.2884790960 313.7115209040
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5048.8356599475 -4735.1241588774
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999801661
Total charge density (r-space): 0.0000198339
Total Rho_soft + Rho0_soft (g-space): -0.0000025499
Overlap energy of the core charge distribution: 0.00000193941060
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5307.20175100814322
Hartree energy: 6233.32446323271233
Exchange-correlation energy: -1089.55053047264278
GAPW| Exc from hard and soft atomic rho1: -401.45577764797315
GAPW| local Eh = 1 center integrals: 48.90056027359277
Total energy: -8424.75054418716718
outer SCF iter = 4 RMS gradient = 0.33E-04 energy = -8424.7505441872
outer SCF loop converged in 4 iterations or 64 steps
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.259156 0.740844
2 Na 1 8.532465 0.467535
3 Na 1 8.286431 0.713569
4 Na 1 8.649737 0.350263
5 Na 1 8.381257 0.618743
6 Na 1 8.348930 0.651070
7 Na 1 8.398348 0.601652
8 Na 1 8.363578 0.636422
9 Na 1 8.557882 0.442118
10 Na 1 8.659170 0.340830
11 Na 1 8.265620 0.734380
12 Na 1 8.265680 0.734320
13 Na 1 8.646730 0.353270
14 Na 1 8.226213 0.773787
15 Na 1 8.260262 0.739738
16 Na 1 8.954714 0.045286
17 Na 1 8.392024 0.607976
18 Na 1 8.364457 0.635543
19 Na 1 8.556136 0.443864
20 Na 1 8.339553 0.660447
21 Na 1 8.381803 0.618197
22 Na 1 8.229156 0.770844
23 Na 1 8.423278 0.576722
24 Na 1 8.470282 0.529718
25 Na 1 8.608371 0.391629
26 Na 1 8.367441 0.632559
27 Na 1 8.245911 0.754089
28 Na 1 8.720026 0.279974
29 Na 1 8.312737 0.687263
30 Na 1 8.354133 0.645867
31 Na 1 8.390143 0.609857
32 Na 1 8.318935 0.681065
33 Na 1 8.218915 0.781085
34 Na 1 8.735618 0.264382
35 Na 1 8.386741 0.613259
36 Na 1 8.411119 0.588881
37 Na 1 8.433783 0.566217
38 Na 1 8.426050 0.573950
39 Na 1 8.452300 0.547700
40 Na 1 8.526675 0.473325
41 Na 1 8.224663 0.775337
42 Na 1 8.482987 0.517013
43 Na 1 8.401892 0.598108
44 Na 1 8.385037 0.614963
45 Na 1 8.295639 0.704361
46 Na 1 8.406928 0.593072
47 Na 1 8.772865 0.227135
48 Na 1 8.527764 0.472236
49 Na 1 8.306997 0.693003
50 Na 1 8.402460 0.597540
51 Na 1 8.297129 0.702871
52 Na 1 8.340328 0.659672
53 Na 1 8.373285 0.626715
54 Na 1 8.402219 0.597781
55 Na 1 8.847881 0.152119
56 Na 1 8.636579 0.363421
57 Na 1 8.400989 0.599011
58 Na 1 8.746928 0.253072
59 Na 1 8.638685 0.361315
60 Na 1 8.363891 0.636109
61 Na 1 8.299446 0.700554
62 Na 1 8.349582 0.650418
63 Na 1 8.396602 0.603398
64 Na 1 8.315061 0.684939
65 Na 1 8.379608 0.620392
66 Na 1 8.375153 0.624847
67 Na 1 8.805617 0.194383
68 Na 1 8.534514 0.465486
69 Na 1 8.324407 0.675593
70 Na 1 8.482750 0.517250
71 Na 1 8.446905 0.553095
72 Na 1 8.476080 0.523920
73 Na 1 8.299396 0.700604
74 Na 1 8.329750 0.670250
75 Na 1 8.331001 0.668999
76 Na 1 8.278501 0.721499
77 Na 1 8.333738 0.666262
78 Na 1 8.271524 0.728476
79 Na 1 8.320347 0.679653
80 Na 1 8.574346 0.425654
81 Na 1 8.427522 0.572478
82 Na 1 8.414567 0.585433
83 Na 1 8.372007 0.627993
84 Na 1 8.202967 0.797033
85 Na 1 8.801136 0.198864
86 Na 1 8.543226 0.456774
87 Na 1 8.484353 0.515647
88 Na 1 8.257872 0.742128
89 Na 1 8.325120 0.674880
90 Na 1 8.271374 0.728626
91 Na 1 8.484909 0.515091
92 Na 1 8.259187 0.740813
93 Na 1 8.448231 0.551769
94 Na 1 8.599743 0.400257
95 Na 1 8.691148 0.308852
96 Na 1 8.192477 0.807523
97 Na 1 8.574455 0.425545
98 Na 1 8.322898 0.677102
99 Na 1 8.314959 0.685041
100 Na 1 8.438153 0.561847
101 Na 1 8.451688 0.548312
102 Na 1 8.299793 0.700207
103 Na 1 8.262306 0.737694
104 Na 1 8.665587 0.334413
105 Na 1 8.427810 0.572190
106 Na 1 8.217449 0.782551
107 Na 1 8.553080 0.446920
108 Na 1 8.300295 0.699705
109 Na 1 8.352400 0.647600
110 Na 1 8.321378 0.678622
111 Na 1 8.342105 0.657895
112 Na 1 8.534847 0.465153
113 Na 1 8.404274 0.595726
114 Na 1 8.470240 0.529760
115 Na 1 8.416259 0.583741
116 Na 1 8.273044 0.726956
117 P 2 4.143066 0.856934
118 O 3 6.635802 -0.635802
119 O 3 6.652293 -0.652293
120 O 3 6.481681 -0.481681
121 O 3 6.790522 -0.790522
122 P 2 4.315034 0.684966
123 O 3 6.678662 -0.678662
124 O 3 6.503314 -0.503314
125 O 3 7.013842 -1.013842
126 P 2 4.068444 0.931556
127 O 3 6.651669 -0.651669
128 O 3 6.777368 -0.777368
129 O 3 6.406489 -0.406489
130 O 3 6.460084 -0.460084
131 P 2 4.007827 0.992173
132 O 3 6.562369 -0.562369
133 O 3 6.219053 -0.219053
134 O 3 6.278269 -0.278269
135 P 2 4.166037 0.833963
136 O 3 6.703787 -0.703787
137 O 3 6.515897 -0.515897
138 O 3 6.533284 -0.533284
139 O 3 6.647756 -0.647756
140 P 2 4.001573 0.998427
141 O 3 6.615939 -0.615939
142 O 3 6.222737 -0.222737
143 O 3 6.217872 -0.217872
144 P 2 4.266524 0.733476
145 O 3 6.947442 -0.947442
146 O 3 6.694867 -0.694867
147 O 3 6.542577 -0.542577
148 O 3 6.628642 -0.628642
149 P 2 4.309626 0.690374
150 O 3 6.813299 -0.813299
151 O 3 6.489511 -0.489511
152 O 3 6.345179 -0.345179
153 P 2 4.138962 0.861038
154 O 3 7.038370 -1.038370
155 O 3 6.493677 -0.493677
156 O 3 6.346833 -0.346833
157 O 3 6.532838 -0.532838
158 P 2 4.321521 0.678479
159 O 3 6.750322 -0.750322
160 O 3 6.411422 -0.411422
161 O 3 6.893361 -0.893361
162 P 2 4.122856 0.877144
163 O 3 6.833204 -0.833204
164 O 3 6.626506 -0.626506
165 O 3 6.405051 -0.405051
166 O 3 6.656639 -0.656639
167 P 2 3.905598 1.094402
168 O 3 6.524046 -0.524046
169 O 3 6.365371 -0.365371
170 O 3 6.348838 -0.348838
171 P 2 4.035749 0.964251
172 O 3 6.676295 -0.676295
173 O 3 6.857511 -0.857511
174 O 3 6.638172 -0.638172
175 O 3 6.800681 -0.800681
176 P 2 4.200918 0.799082
177 O 3 6.843390 -0.843390
178 O 3 6.813293 -0.813293
179 O 3 6.795223 -0.795223
180 P 2 3.873874 1.126126
181 O 3 6.452362 -0.452362
182 O 3 6.841448 -0.841448
183 O 3 6.447139 -0.447139
184 O 3 6.864999 -0.864999
185 P 2 4.225343 0.774657
186 O 3 6.795001 -0.795001
187 O 3 6.282707 -0.282707
188 O 3 6.389500 -0.389500
189 P 2 4.092385 0.907615
190 O 3 6.796494 -0.796494
191 O 3 6.520429 -0.520429
192 O 3 6.402572 -0.402572
193 O 3 6.652275 -0.652275
194 P 2 3.980840 1.019160
195 O 3 6.495150 -0.495150
196 O 3 6.638087 -0.638087
197 O 3 6.899988 -0.899988
198 P 2 4.026955 0.973045
199 O 3 6.499724 -0.499724
200 O 3 6.726046 -0.726046
201 O 3 6.453195 -0.453195
202 O 3 6.518154 -0.518154
203 P 2 4.116299 0.883701
204 O 3 6.267014 -0.267014
205 O 3 6.695209 -0.695209
206 O 3 6.647292 -0.647292
207 P 2 3.909643 1.090357
208 O 3 6.577806 -0.577806
209 O 3 6.784415 -0.784415
210 O 3 6.265662 -0.265662
211 O 3 6.724530 -0.724530
212 P 2 4.158178 0.841822
213 O 3 6.572556 -0.572556
214 O 3 6.529642 -0.529642
215 O 3 6.695239 -0.695239
216 P 2 4.160938 0.839062
217 O 3 6.702611 -0.702611
218 O 3 6.471487 -0.471487
219 O 3 6.278835 -0.278835
220 O 3 6.322745 -0.322745
221 P 2 4.242819 0.757181
222 O 3 6.730626 -0.730626
223 O 3 6.382374 -0.382374
224 O 3 6.747240 -0.747240
225 P 2 4.773783 0.226217
226 S 4 6.135556 -0.135556
227 P 2 4.747316 0.252684
228 S 4 6.503217 -0.503217
229 S 4 6.381488 -0.381488
230 S 4 6.537221 -0.537221
231 S 4 6.531852 -0.531852
232 S 4 6.298633 -0.298633
233 S 4 6.292176 -0.292176
234 P 2 4.543231 0.456769
235 S 4 6.345658 -0.345658
236 P 2 4.730598 0.269402
237 S 4 6.344479 -0.344479
238 S 4 6.309147 -0.309147
239 S 4 6.012587 -0.012587
240 S 4 6.460508 -0.460508
241 S 4 6.502124 -0.502124
242 S 4 6.461793 -0.461793
243 P 2 4.744401 0.255599
244 S 4 6.116511 -0.116511
245 P 2 4.746824 0.253176
246 S 4 6.656235 -0.656235
247 S 4 6.603096 -0.603096
248 S 4 6.243270 -0.243270
249 S 4 6.581878 -0.581878
250 S 4 6.547110 -0.547110
251 S 4 6.414949 -0.414949
252 P 2 4.807271 0.192729
253 S 4 6.228979 -0.228979
254 P 2 4.687788 0.312212
255 S 4 6.435946 -0.435946
256 S 4 6.268671 -0.268671
257 S 4 6.492024 -0.492024
258 S 4 6.488595 -0.488595
259 S 4 6.448584 -0.448584
260 S 4 6.112590 -0.112590
261 P 2 4.770525 0.229475
262 S 4 6.354056 -0.354056
263 P 2 4.790497 0.209503
264 S 4 6.123002 -0.123002
265 S 4 6.483666 -0.483666
266 S 4 6.327708 -0.327708
267 S 4 6.404028 -0.404028
268 S 4 6.279780 -0.279780
269 S 4 6.069823 -0.069823
270 P 2 4.656110 0.343890
271 S 4 6.112524 -0.112524
272 P 2 4.724437 0.275563
273 S 4 6.428666 -0.428666
274 S 4 6.378552 -0.378552
275 S 4 6.343624 -0.343624
276 S 4 6.546805 -0.546805
277 S 4 6.517413 -0.517413
278 S 4 6.633295 -0.633295
279 P 2 4.710909 0.289091
280 S 4 6.374925 -0.374925
281 P 2 4.691726 0.308274
282 S 4 6.568280 -0.568280
283 S 4 6.483217 -0.483217
284 S 4 6.302591 -0.302591
285 S 4 6.677059 -0.677059
286 S 4 6.453628 -0.453628
287 S 4 6.439304 -0.439304
288 P 2 4.832241 0.167759
289 S 4 6.244160 -0.244160
290 P 2 4.831543 0.168457
291 S 4 6.290122 -0.290122
292 S 4 6.527860 -0.527860
293 S 4 5.989561 0.010439
294 S 4 6.283652 -0.283652
295 S 4 6.228258 -0.228258
296 S 4 6.456057 -0.456057
297 P 2 4.810720 0.189280
298 S 4 6.191931 -0.191931
299 P 2 4.705174 0.294826
300 S 4 6.479496 -0.479496
301 S 4 6.382851 -0.382851
302 S 4 6.694373 -0.694373
303 S 4 6.394049 -0.394049
304 S 4 6.379971 -0.379971
305 S 4 6.489508 -0.489508
306 P 2 4.675589 0.324411
307 S 4 6.187891 -0.187891
308 P 2 4.762484 0.237516
309 S 4 6.527823 -0.527823
310 S 4 6.474288 -0.474288
311 S 4 6.496873 -0.496873
312 S 4 6.587366 -0.587366
313 S 4 6.416885 -0.416885
314 S 4 6.174307 -0.174307
315 P 2 4.604517 0.395483
316 S 4 6.342669 -0.342669
317 P 2 4.561415 0.438585
318 S 4 6.463139 -0.463139
319 S 4 6.562099 -0.562099
320 S 4 6.499381 -0.499381
321 S 4 6.421986 -0.421986
322 S 4 6.503451 -0.503451
323 S 4 6.550232 -0.550232
324 P 2 4.672588 0.327412
325 S 4 6.230858 -0.230858
326 P 2 4.640009 0.359991
327 S 4 6.481631 -0.481631
328 S 4 6.689822 -0.689822
329 S 4 6.498257 -0.498257
330 S 4 6.611964 -0.611964
331 S 4 6.477246 -0.477246
332 S 4 6.435341 -0.435341
333 P 2 4.790781 0.209219
334 S 4 6.146576 -0.146576
335 P 2 4.773093 0.226907
336 S 4 6.343129 -0.343129
337 S 4 6.522573 -0.522573
338 S 4 6.456183 -0.456183
339 S 4 5.969535 0.030465
340 S 4 6.575986 -0.575986
341 S 4 6.448020 -0.448020
342 P 2 4.779830 0.220170
343 S 4 6.147263 -0.147263
344 P 2 4.652440 0.347560
345 S 4 6.384809 -0.384809
346 S 4 6.410250 -0.410250
347 S 4 6.544201 -0.544201
348 S 4 6.380833 -0.380833
349 S 4 6.434362 -0.434362
350 S 4 6.533008 -0.533008
351 P 2 4.591451 0.408549
352 S 4 6.062513 -0.062513
353 P 2 4.829295 0.170705
354 S 4 6.387026 -0.387026
355 S 4 6.598553 -0.598553
356 S 4 6.457209 -0.457209
357 S 4 6.484005 -0.484005
358 S 4 6.456922 -0.456922
359 S 4 6.665686 -0.665686
360 P 2 4.659198 0.340802
361 S 4 6.125332 -0.125332
362 P 2 4.708122 0.291878
363 S 4 6.108939 -0.108939
364 S 4 6.422553 -0.422553
365 S 4 6.722565 -0.722565
366 S 4 6.314249 -0.314249
367 S 4 6.574386 -0.574386
368 S 4 6.450513 -0.450513
369 P 2 4.774496 0.225504
370 S 4 6.206547 -0.206547
371 P 2 4.689028 0.310972
372 S 4 6.445433 -0.445433
373 S 4 6.505055 -0.505055
374 S 4 6.341235 -0.341235
375 S 4 6.527697 -0.527697
376 S 4 6.553790 -0.553790
377 S 4 6.538542 -0.538542
# Total charge 2552.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Na 1 9.000 9.719 -0.719
2 Na 1 9.000 9.503 -0.503
3 Na 1 9.000 9.325 -0.325
4 Na 1 9.000 9.617 -0.617
5 Na 1 9.000 9.648 -0.648
6 Na 1 9.000 9.604 -0.604
7 Na 1 9.000 9.603 -0.603
8 Na 1 9.000 9.171 -0.171
9 Na 1 9.000 9.397 -0.397
10 Na 1 9.000 9.135 -0.135
11 Na 1 9.000 9.699 -0.699
12 Na 1 9.000 9.963 -0.963
13 Na 1 9.000 9.049 -0.049
14 Na 1 9.000 9.453 -0.453
15 Na 1 9.000 9.987 -0.987
16 Na 1 9.000 9.046 -0.046
17 Na 1 9.000 10.027 -1.027
18 Na 1 9.000 9.229 -0.229
19 Na 1 9.000 9.591 -0.591
20 Na 1 9.000 9.835 -0.835
21 Na 1 9.000 9.570 -0.570
22 Na 1 9.000 9.330 -0.330
23 Na 1 9.000 9.214 -0.214
24 Na 1 9.000 9.568 -0.568
25 Na 1 9.000 9.509 -0.509
26 Na 1 9.000 10.490 -1.490
27 Na 1 9.000 9.867 -0.867
28 Na 1 9.000 9.850 -0.850
29 Na 1 9.000 9.515 -0.515
30 Na 1 9.000 9.659 -0.659
31 Na 1 9.000 9.772 -0.772
32 Na 1 9.000 9.148 -0.148
33 Na 1 9.000 9.481 -0.481
34 Na 1 9.000 9.382 -0.382
35 Na 1 9.000 9.357 -0.357
36 Na 1 9.000 9.954 -0.954
37 Na 1 9.000 9.694 -0.694
38 Na 1 9.000 9.252 -0.252
39 Na 1 9.000 9.564 -0.564
40 Na 1 9.000 9.425 -0.425
41 Na 1 9.000 9.488 -0.488
42 Na 1 9.000 9.655 -0.655
43 Na 1 9.000 9.397 -0.397
44 Na 1 9.000 9.807 -0.807
45 Na 1 9.000 9.811 -0.811
46 Na 1 9.000 9.345 -0.345
47 Na 1 9.000 9.212 -0.212
48 Na 1 9.000 9.621 -0.621
49 Na 1 9.000 10.211 -1.211
50 Na 1 9.000 9.480 -0.480
51 Na 1 9.000 9.640 -0.640
52 Na 1 9.000 9.754 -0.754
53 Na 1 9.000 10.203 -1.203
54 Na 1 9.000 9.353 -0.353
55 Na 1 9.000 9.151 -0.151
56 Na 1 9.000 9.632 -0.632
57 Na 1 9.000 9.981 -0.981
58 Na 1 9.000 8.960 0.040
59 Na 1 9.000 9.661 -0.661
60 Na 1 9.000 9.189 -0.189
61 Na 1 9.000 9.373 -0.373
62 Na 1 9.000 9.271 -0.271
63 Na 1 9.000 9.090 -0.090
64 Na 1 9.000 9.543 -0.543
65 Na 1 9.000 10.275 -1.275
66 Na 1 9.000 9.222 -0.222
67 Na 1 9.000 9.281 -0.281
68 Na 1 9.000 10.181 -1.181
69 Na 1 9.000 9.589 -0.589
70 Na 1 9.000 9.431 -0.431
71 Na 1 9.000 9.064 -0.064
72 Na 1 9.000 9.318 -0.318
73 Na 1 9.000 9.625 -0.625
74 Na 1 9.000 9.553 -0.553
75 Na 1 9.000 9.698 -0.698
76 Na 1 9.000 9.402 -0.402
77 Na 1 9.000 9.227 -0.227
78 Na 1 9.000 9.595 -0.595
79 Na 1 9.000 9.322 -0.322
80 Na 1 9.000 9.415 -0.415
81 Na 1 9.000 9.366 -0.366
82 Na 1 9.000 9.747 -0.747
83 Na 1 9.000 9.432 -0.432
84 Na 1 9.000 9.413 -0.413
85 Na 1 9.000 9.108 -0.108
86 Na 1 9.000 9.295 -0.295
87 Na 1 9.000 9.273 -0.273
88 Na 1 9.000 9.572 -0.572
89 Na 1 9.000 9.829 -0.829
90 Na 1 9.000 9.214 -0.214
91 Na 1 9.000 9.065 -0.065
92 Na 1 9.000 9.695 -0.695
93 Na 1 9.000 9.759 -0.759
94 Na 1 9.000 9.586 -0.586
95 Na 1 9.000 9.334 -0.334
96 Na 1 9.000 9.231 -0.231
97 Na 1 9.000 9.703 -0.703
98 Na 1 9.000 9.554 -0.554
99 Na 1 9.000 9.456 -0.456
100 Na 1 9.000 9.474 -0.474
101 Na 1 9.000 9.445 -0.445
102 Na 1 9.000 9.204 -0.204
103 Na 1 9.000 9.793 -0.793
104 Na 1 9.000 9.260 -0.260
105 Na 1 9.000 9.789 -0.789
106 Na 1 9.000 9.767 -0.767
107 Na 1 9.000 9.449 -0.449
108 Na 1 9.000 9.340 -0.340
109 Na 1 9.000 9.239 -0.239
110 Na 1 9.000 9.808 -0.808
111 Na 1 9.000 9.896 -0.896
112 Na 1 9.000 9.305 -0.305
113 Na 1 9.000 9.193 -0.193
114 Na 1 9.000 9.085 -0.085
115 Na 1 9.000 9.873 -0.873
116 Na 1 9.000 9.831 -0.831
117 P 2 5.000 3.180 1.820
118 O 3 6.000 6.382 -0.382
119 O 3 6.000 6.374 -0.374
120 O 3 6.000 6.673 -0.673
121 O 3 6.000 6.278 -0.278
122 P 2 5.000 3.290 1.710
123 O 3 6.000 6.350 -0.350
124 O 3 6.000 6.379 -0.379
125 O 3 6.000 6.164 -0.164
126 P 2 5.000 3.244 1.756
127 O 3 6.000 6.370 -0.370
128 O 3 6.000 6.319 -0.319
129 O 3 6.000 6.762 -0.762
130 O 3 6.000 6.736 -0.736
131 P 2 5.000 3.291 1.709
132 O 3 6.000 6.408 -0.408
133 O 3 6.000 6.472 -0.472
134 O 3 6.000 6.447 -0.447
135 P 2 5.000 3.275 1.725
136 O 3 6.000 6.476 -0.476
137 O 3 6.000 6.682 -0.682
138 O 3 6.000 6.639 -0.639
139 O 3 6.000 6.237 -0.237
140 P 2 5.000 3.388 1.612
141 O 3 6.000 6.569 -0.569
142 O 3 6.000 6.366 -0.366
143 O 3 6.000 6.541 -0.541
144 P 2 5.000 3.261 1.739
145 O 3 6.000 6.009 -0.009
146 O 3 6.000 6.354 -0.354
147 O 3 6.000 6.711 -0.711
148 O 3 6.000 6.295 -0.295
149 P 2 5.000 3.509 1.491
150 O 3 6.000 6.423 -0.423
151 O 3 6.000 6.075 -0.075
152 O 3 6.000 6.247 -0.247
153 P 2 5.000 3.211 1.789
154 O 3 6.000 6.008 -0.008
155 O 3 6.000 6.446 -0.446
156 O 3 6.000 6.745 -0.745
157 O 3 6.000 6.249 -0.249
158 P 2 5.000 3.386 1.614
159 O 3 6.000 6.217 -0.217
160 O 3 6.000 6.534 -0.534
161 O 3 6.000 6.100 -0.100
162 P 2 5.000 3.201 1.799
163 O 3 6.000 6.112 -0.112
164 O 3 6.000 6.384 -0.384
165 O 3 6.000 6.757 -0.757
166 O 3 6.000 6.267 -0.267
167 P 2 5.000 3.281 1.719
168 O 3 6.000 6.446 -0.446
169 O 3 6.000 6.397 -0.397
170 O 3 6.000 6.457 -0.457
171 P 2 5.000 3.312 1.688
172 O 3 6.000 6.402 -0.402
173 O 3 6.000 6.275 -0.275
174 O 3 6.000 6.484 -0.484
175 O 3 6.000 6.316 -0.316
176 P 2 5.000 3.525 1.475
177 O 3 6.000 6.146 -0.146
178 O 3 6.000 6.313 -0.313
179 O 3 6.000 6.278 -0.278
180 P 2 5.000 3.326 1.674
181 O 3 6.000 6.798 -0.798
182 O 3 6.000 6.419 -0.419
183 O 3 6.000 6.780 -0.780
184 O 3 6.000 6.411 -0.411
185 P 2 5.000 3.400 1.600
186 O 3 6.000 6.343 -0.343
187 O 3 6.000 6.401 -0.401
188 O 3 6.000 6.393 -0.393
189 P 2 5.000 3.269 1.731
190 O 3 6.000 6.238 -0.238
191 O 3 6.000 6.645 -0.645
192 O 3 6.000 6.714 -0.714
193 O 3 6.000 6.405 -0.405
194 P 2 5.000 3.275 1.725
195 O 3 6.000 6.348 -0.348
196 O 3 6.000 6.220 -0.220
197 O 3 6.000 6.318 -0.318
198 P 2 5.000 3.280 1.720
199 O 3 6.000 6.728 -0.728
200 O 3 6.000 6.346 -0.346
201 O 3 6.000 6.660 -0.660
202 O 3 6.000 6.747 -0.747
203 P 2 5.000 3.346 1.654
204 O 3 6.000 6.796 -0.796
205 O 3 6.000 6.325 -0.325
206 O 3 6.000 6.259 -0.259
207 P 2 5.000 3.303 1.697
208 O 3 6.000 6.656 -0.656
209 O 3 6.000 6.286 -0.286
210 O 3 6.000 6.712 -0.712
211 O 3 6.000 6.466 -0.466
212 P 2 5.000 3.233 1.767
213 O 3 6.000 6.566 -0.566
214 O 3 6.000 6.403 -0.403
215 O 3 6.000 6.331 -0.331
216 P 2 5.000 3.323 1.677
217 O 3 6.000 6.434 -0.434
218 O 3 6.000 6.590 -0.590
219 O 3 6.000 6.494 -0.494
220 O 3 6.000 6.442 -0.442
221 P 2 5.000 3.402 1.598
222 O 3 6.000 6.518 -0.518
223 O 3 6.000 6.504 -0.504
224 O 3 6.000 6.430 -0.430
225 P 2 5.000 4.455 0.545
226 S 4 6.000 5.903 0.097
227 P 2 5.000 4.469 0.531
228 S 4 6.000 5.540 0.460
229 S 4 6.000 5.796 0.204
230 S 4 6.000 5.853 0.147
231 S 4 6.000 5.871 0.129
232 S 4 6.000 5.819 0.181
233 S 4 6.000 5.950 0.050
234 P 2 5.000 4.408 0.592
235 S 4 6.000 5.819 0.181
236 P 2 5.000 4.399 0.601
237 S 4 6.000 5.324 0.676
238 S 4 6.000 5.851 0.149
239 S 4 6.000 5.337 0.663
240 S 4 6.000 5.534 0.466
241 S 4 6.000 5.574 0.426
242 S 4 6.000 5.772 0.228
243 P 2 5.000 4.281 0.719
244 S 4 6.000 5.767 0.233
245 P 2 5.000 4.476 0.524
246 S 4 6.000 5.538 0.462
247 S 4 6.000 5.411 0.589
248 S 4 6.000 5.956 0.044
249 S 4 6.000 5.494 0.506
250 S 4 6.000 5.754 0.246
251 S 4 6.000 5.463 0.537
252 P 2 5.000 4.395 0.605
253 S 4 6.000 5.871 0.129
254 P 2 5.000 4.475 0.525
255 S 4 6.000 5.557 0.443
256 S 4 6.000 5.877 0.123
257 S 4 6.000 5.852 0.148
258 S 4 6.000 5.696 0.304
259 S 4 6.000 5.705 0.295
260 S 4 6.000 5.816 0.184
261 P 2 5.000 4.449 0.551
262 S 4 6.000 5.539 0.461
263 P 2 5.000 4.359 0.641
264 S 4 6.000 5.818 0.182
265 S 4 6.000 5.610 0.390
266 S 4 6.000 5.600 0.400
267 S 4 6.000 5.840 0.160
268 S 4 6.000 5.664 0.336
269 S 4 6.000 5.863 0.137
270 P 2 5.000 4.398 0.602
271 S 4 6.000 5.957 0.043
272 P 2 5.000 4.400 0.600
273 S 4 6.000 5.757 0.243
274 S 4 6.000 5.814 0.186
275 S 4 6.000 5.809 0.191
276 S 4 6.000 5.769 0.231
277 S 4 6.000 5.654 0.346
278 S 4 6.000 5.672 0.328
279 P 2 5.000 4.467 0.533
280 S 4 6.000 5.626 0.374
281 P 2 5.000 4.388 0.612
282 S 4 6.000 5.621 0.379
283 S 4 6.000 5.640 0.360
284 S 4 6.000 5.497 0.503
285 S 4 6.000 5.446 0.554
286 S 4 6.000 5.679 0.321
287 S 4 6.000 5.904 0.096
288 P 2 5.000 4.225 0.775
289 S 4 6.000 5.858 0.142
290 P 2 5.000 4.525 0.475
291 S 4 6.000 5.477 0.523
292 S 4 6.000 5.623 0.377
293 S 4 6.000 5.962 0.038
294 S 4 6.000 5.893 0.107
295 S 4 6.000 5.629 0.371
296 S 4 6.000 5.667 0.333
297 P 2 5.000 4.295 0.705
298 S 4 6.000 5.616 0.384
299 P 2 5.000 4.489 0.511
300 S 4 6.000 5.596 0.404
301 S 4 6.000 5.458 0.542
302 S 4 6.000 5.506 0.494
303 S 4 6.000 5.736 0.264
304 S 4 6.000 5.998 0.002
305 S 4 6.000 5.613 0.387
306 P 2 5.000 4.506 0.494
307 S 4 6.000 5.734 0.266
308 P 2 5.000 4.420 0.580
309 S 4 6.000 5.491 0.509
310 S 4 6.000 5.884 0.116
311 S 4 6.000 5.747 0.253
312 S 4 6.000 5.498 0.502
313 S 4 6.000 5.855 0.145
314 S 4 6.000 5.935 0.065
315 P 2 5.000 4.481 0.519
316 S 4 6.000 5.675 0.325
317 P 2 5.000 4.430 0.570
318 S 4 6.000 5.676 0.324
319 S 4 6.000 5.612 0.388
320 S 4 6.000 5.452 0.548
321 S 4 6.000 5.613 0.387
322 S 4 6.000 5.529 0.471
323 S 4 6.000 5.767 0.233
324 P 2 5.000 4.423 0.577
325 S 4 6.000 5.609 0.391
326 P 2 5.000 4.412 0.588
327 S 4 6.000 5.665 0.335
328 S 4 6.000 5.536 0.464
329 S 4 6.000 5.578 0.422
330 S 4 6.000 5.350 0.650
331 S 4 6.000 5.636 0.364
332 S 4 6.000 5.716 0.284
333 P 2 5.000 4.432 0.568
334 S 4 6.000 5.822 0.178
335 P 2 5.000 4.398 0.602
336 S 4 6.000 5.666 0.334
337 S 4 6.000 5.692 0.308
338 S 4 6.000 5.587 0.413
339 S 4 6.000 5.756 0.244
340 S 4 6.000 5.500 0.500
341 S 4 6.000 5.695 0.305
342 P 2 5.000 4.484 0.516
343 S 4 6.000 5.988 0.012
344 P 2 5.000 4.508 0.492
345 S 4 6.000 5.954 0.046
346 S 4 6.000 5.810 0.190
347 S 4 6.000 5.747 0.253
348 S 4 6.000 5.728 0.272
349 S 4 6.000 5.935 0.065
350 S 4 6.000 5.870 0.130
351 P 2 5.000 4.491 0.509
352 S 4 6.000 5.681 0.319
353 P 2 5.000 4.253 0.747
354 S 4 6.000 5.821 0.179
355 S 4 6.000 5.636 0.364
356 S 4 6.000 5.566 0.434
357 S 4 6.000 5.481 0.519
358 S 4 6.000 5.596 0.404
359 S 4 6.000 5.575 0.425
360 P 2 5.000 4.459 0.541
361 S 4 6.000 5.924 0.076
362 P 2 5.000 4.523 0.477
363 S 4 6.000 5.953 0.047
364 S 4 6.000 5.638 0.362
365 S 4 6.000 5.406 0.594
366 S 4 6.000 6.031 -0.031
367 S 4 6.000 5.535 0.465
368 S 4 6.000 5.321 0.679
369 P 2 5.000 4.427 0.573
370 S 4 6.000 5.803 0.197
371 P 2 5.000 4.447 0.553
372 S 4 6.000 5.676 0.324
373 S 4 6.000 5.732 0.268
374 S 4 6.000 5.828 0.172
375 S 4 6.000 5.434 0.566
376 S 4 6.000 5.754 0.246
377 S 4 6.000 5.421 0.579
Total Charge 0.000
!-----------------------------------------------------------------------------!
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.2883592838 313.7116407162
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5048.8260640425 -4735.1144431599
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999801664
Total charge density (r-space): 0.0000198336
Total Rho_soft + Rho0_soft (g-space): -0.0000025502
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -8424.750648998264296
STRESS TENSOR [GPa]
X Y Z
X 0.26177400 0.07525056 0.19035360
Y 0.07525056 -0.38236186 0.33506234
Z 0.19035360 0.33506234 -0.08178262
1/3 Trace(stress tensor): -6.74568280E-02
Det(stress tensor) : 2.71410088E-03
EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
-0.60130430 -0.01101049 0.40994431
0.04976896 -0.58824822 0.80714750
0.83093367 0.47277141 0.29331966
-0.55414103 0.65608782 0.51232459
-------- Informations at step = 8 ------------
Optimization Method = BFGS
Total Energy = -8424.7506489983
Internal Pressure [bar] = -674.5682799323
Real energy change = -0.6164814771
Predicted change in energy = -0.5545736600
Scaling factor = 0.5628324319
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 699.358
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.1110353392
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0703665402
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0142430378
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = -774.5682799323
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 9
--------------------------
Step is scaled; Scaling factor = 0.45491
CELL| Volume [angstrom^3]: 8606.765
CELL| Vector a [angstrom]: 20.493 0.000 0.000 |a| = 20.493
CELL| Vector b [angstrom]: 0.000 20.493 0.000 |b| = 20.493
CELL| Vector c [angstrom]: 0.000 0.000 20.493 |c| = 20.493
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
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 11855979 cutoff [a.u.] 250.00
count for grid 2: 6124437 cutoff [a.u.] 83.33
count for grid 3: 5790334 cutoff [a.u.] 27.78
count for grid 4: 2234286 cutoff [a.u.] 9.26
count for grid 5: 596538 cutoff [a.u.] 3.09
total gridlevel count : 26601574
PW_GRID| Information for grid number 2454
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 144 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 250.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -137 137 Points: 275
PW_GRID| Bounds 2 -137 137 Points: 275
PW_GRID| Bounds 3 -137 137 Points: 275
PW_GRID| Volume element (a.u.^3) 0.2793E-02 Volume (a.u.^3) 58081.3303
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 144422.7 144650 144375
PW_GRID| G-Rays 525.2 526 525
PW_GRID| Real Space Points 144422.7 151250 75625
PW_GRID| Information for grid number 2455
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 144 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 83.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -80 79 Points: 160
PW_GRID| Bounds 2 -80 79 Points: 160
PW_GRID| Bounds 3 -80 79 Points: 160
PW_GRID| Volume element (a.u.^3) 0.1418E-01 Volume (a.u.^3) 58081.3303
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 28444.4 28800 28160
PW_GRID| G-Rays 177.8 180 176
PW_GRID| Real Space Points 28444.4 51200 25600
PW_GRID| Information for grid number 2456
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 27.8
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -48 47 Points: 96
PW_GRID| Bounds 2 -48 47 Points: 96
PW_GRID| Bounds 3 -48 47 Points: 96
PW_GRID| Volume element (a.u.^3) 0.6565E-01 Volume (a.u.^3) 58081.3303
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 6144.0 6240 6048
PW_GRID| G-Rays 64.0 65 63
PW_GRID| Real Space Points 6144.0 6144 6144
PW_GRID| Information for grid number 2457
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 9.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -27 26 Points: 54
PW_GRID| Bounds 2 -27 26 Points: 54
PW_GRID| Bounds 3 -27 26 Points: 54
PW_GRID| Volume element (a.u.^3) 0.3689 Volume (a.u.^3) 58081.3303
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 1093.5 1188 1026
PW_GRID| G-Rays 20.2 22 19
PW_GRID| Real Space Points 1093.5 1350 864
PW_GRID| Information for grid number 2458
PW_GRID| Grid distributed over 144 processors
PW_GRID| Real space group dimensions 12 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 3.1
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -16 15 Points: 32
PW_GRID| Bounds 2 -16 15 Points: 32
PW_GRID| Bounds 3 -16 15 Points: 32
PW_GRID| Volume element (a.u.^3) 1.773 Volume (a.u.^3) 58081.3303
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 227.6 256 192
PW_GRID| G-Rays 7.1 8 6
PW_GRID| Real Space Points 227.6 288 128
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 2454
RS_GRID| Bounds 1 -137 137 Points: 275
RS_GRID| Bounds 2 -137 137 Points: 275
RS_GRID| Bounds 3 -137 137 Points: 275
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 27
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 27
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 27
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 122.8 123 122
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 99.8 100 99
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 99.8 100 99
RS_GRID| Information for grid number 2455
RS_GRID| Bounds 1 -80 79 Points: 160
RS_GRID| Bounds 2 -80 79 Points: 160
RS_GRID| Bounds 3 -80 79 Points: 160
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 26
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 26
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 26
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 92.0 92 92
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 78.7 79 78
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 78.7 79 78
RS_GRID| Information for grid number 2456
RS_GRID| Bounds 1 -48 47 Points: 96
RS_GRID| Bounds 2 -48 47 Points: 96
RS_GRID| Bounds 3 -48 47 Points: 96
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 2457
RS_GRID| Bounds 1 -27 26 Points: 54
RS_GRID| Bounds 2 -27 26 Points: 54
RS_GRID| Bounds 3 -27 26 Points: 54
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 2458
RS_GRID| Bounds 1 -16 15 Points: 32
RS_GRID| Bounds 2 -16 15 Points: 32
RS_GRID| Bounds 3 -16 15 Points: 32
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 194329
Total number of matrix elements: 60742801
Average number of particle pairs: 1350
Maximum number of particle pairs: 1665
Average number of matrix element: 421826
Maximum number of matrix elements: 464930
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 71152
Percentage non-zero blocks: 99.86
Average number of blocks per CPU: 495
Maximum number of blocks per CPU: 615
Average number of matrix elements per CPU: 160039
Maximum number of matrix elements per CPU: 180098
Number of electrons: 2552
Number of occupied orbitals: 1276
Number of molecular orbitals: 1276
Number of orbital functions: 6786
Number of independent orbital functions: 6786
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
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.1930624738 313.8069375262
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5103.7049132987 -4789.8979984905
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999772820
Total charge density (r-space): 0.0000227180
Total Rho_soft + Rho0_soft (g-space): 0.0000003048
1 OT CG 0.80E-01 12.0 0.00125074 -8424.4693238060 -8.42E+03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.9413360024 314.0586639976
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5081.7694284201 -4767.7107870536
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999773689
Total charge density (r-space): 0.0000226311
Total Rho_soft + Rho0_soft (g-space): 0.0000002206
2 OT LS 0.61E-01 9.6 -8424.8478550716
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.0017146271 313.9982853729
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5086.6070663467 -4772.6088036231
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999773507
Total charge density (r-space): 0.0000226493
Total Rho_soft + Rho0_soft (g-space): 0.0000002382
3 OT CG 0.61E-01 12.5 0.00076693 -8424.8781130747 -4.09E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.9328358127 314.0671641873
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5082.5372152540 -4768.4700736930
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999773737
Total charge density (r-space): 0.0000226263
Total Rho_soft + Rho0_soft (g-space): 0.0000002159
4 OT LS 0.74E-01 10.2 -8425.0627273099
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.9183120961 314.0816879039
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5081.8878909352 -4767.8062256534
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999773779
Total charge density (r-space): 0.0000226221
Total Rho_soft + Rho0_soft (g-space): 0.0000002119
5 OT CG 0.74E-01 12.2 0.00076279 -8425.0675777982 -1.89E-01
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.9041896862 314.0958103138
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5083.8032369470 -4769.7074492291
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999774041
Total charge density (r-space): 0.0000225959
Total Rho_soft + Rho0_soft (g-space): 0.0000001859
6 OT LS 0.25E-01 9.7 -8424.8981947037
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.9179849880 314.0820150120
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5082.1212841577 -4768.0392917562
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999773896
Total charge density (r-space): 0.0000226104
Total Rho_soft + Rho0_soft (g-space): 0.0000002003
7 OT CG 0.25E-01 12.4 0.00064625 -8425.1298727686 -6.23E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.9455140881 314.0544859119
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5083.6602038091 -4769.6057404983
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999773989
Total charge density (r-space): 0.0000226011
Total Rho_soft + Rho0_soft (g-space): 0.0000001906
8 OT LS 0.42E-01 9.8 -8425.1933465623
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.9636899774 314.0363100226
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5084.8837301134 -4770.8474426861
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999774047
Total charge density (r-space): 0.0000225953
Total Rho_soft + Rho0_soft (g-space): 0.0000001846
9 OT CG 0.42E-01 12.5 0.00035542 -8425.2057374255 -7.59E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.9980157333 314.0019842667
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5086.4647381928 -4772.4627765258
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999774003
Total charge density (r-space): 0.0000225997
Total Rho_soft + Rho0_soft (g-space): 0.0000001887
10 OT LS 0.40E-01 9.8 -8425.2274554502
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.9959387491 314.0040612509
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5086.3610180941 -4772.3569794426
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999774006
Total charge density (r-space): 0.0000225994
Total Rho_soft + Rho0_soft (g-space): 0.0000001884
11 OT CG 0.40E-01 12.6 0.00032025 -8425.2275472414 -2.18E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.0246955104 313.9753044896
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5087.4006885551 -4773.4254066739
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999773916
Total charge density (r-space): 0.0000226084
Total Rho_soft + Rho0_soft (g-space): 0.0000001972
12 OT LS 0.38E-01 9.8 -8425.2445008386
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.0237062673 313.9762937327
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5087.3609585678 -4773.3846874431
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999773919
Total charge density (r-space): 0.0000226081
Total Rho_soft + Rho0_soft (g-space): 0.0000001968
13 OT CG 0.38E-01 12.5 0.00026476 -8425.2445232302 -1.70E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.0323196537 313.9676803463
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5087.1935876726 -4773.2259299421
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999773842
Total charge density (r-space): 0.0000226158
Total Rho_soft + Rho0_soft (g-space): 0.0000002045
14 OT LS 0.45E-01 9.9 -8425.2579672979
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.0339411205 313.9660588795
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5087.1728573993 -4773.2068211372
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999773826
Total charge density (r-space): 0.0000226174
Total Rho_soft + Rho0_soft (g-space): 0.0000002060
15 OT CG 0.45E-01 12.6 0.00025026 -8425.2583192883 -1.38E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.0295207388 313.9704792612
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5086.2299242763 -4772.2594676392
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999773759
Total charge density (r-space): 0.0000226241
Total Rho_soft + Rho0_soft (g-space): 0.0000002128
16 OT LS 0.43E-01 10.0 -8425.2698316317
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.0298005682 313.9701994318
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5086.2837321380 -4772.3135553298
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999773763
Total charge density (r-space): 0.0000226237
Total Rho_soft + Rho0_soft (g-space): 0.0000002123
17 OT CG 0.43E-01 12.6 0.00022846 -8425.2698812911 -1.16E-02
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.0209376027 313.9790623973
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5085.5801205922 -4771.6010808236
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999773713
Total charge density (r-space): 0.0000226287
Total Rho_soft + Rho0_soft (g-space): 0.0000002174
18 OT LS 0.37E-01 10.0 -8425.2781525170
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.0220339071 313.9779660929
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5085.6606877048 -4771.6827442399
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999773720
Total charge density (r-space): 0.0000226280
Total Rho_soft + Rho0_soft (g-space): 0.0000002168
19 OT CG 0.37E-01 12.7 0.00020313 -8425.2783213063 -8.44E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.0159663745 313.9840336255
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5085.5885583992 -4771.6045474050
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999773687
Total charge density (r-space): 0.0000226313
Total Rho_soft + Rho0_soft (g-space): 0.0000002200
20 OT LS 0.43E-01 9.9 -8425.2858498668
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.0150695618 313.9849304382
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5085.5840949451 -4771.5991871386
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999773682
Total charge density (r-space): 0.0000226318
Total Rho_soft + Rho0_soft (g-space): 0.0000002206
21 OT CG 0.43E-01 12.8 0.00017488 -8425.2859768043 -7.66E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.0112001533 313.9887998467
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5085.9924688638 -4772.0036916536
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999773635
Total charge density (r-space): 0.0000226365
Total Rho_soft + Rho0_soft (g-space): 0.0000002253
22 OT LS 0.41E-01 10.1 -8425.2913591845
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.0113916416 313.9886083584
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5085.9707691275 -4771.9821834053
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999773638
Total charge density (r-space): 0.0000226362
Total Rho_soft + Rho0_soft (g-space): 0.0000002250
23 OT CG 0.41E-01 12.8 0.00014609 -8425.2913731817 -5.40E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.0083766433 313.9916233567
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5086.3887668219 -4772.3971661054
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999773599
Total charge density (r-space): 0.0000226401
Total Rho_soft + Rho0_soft (g-space): 0.0000002290
24 OT LS 0.53E-01 10.1 -8425.2960066830
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.0074739979 313.9925260021
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5086.5208496284 -4772.5283462677
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999773586
Total charge density (r-space): 0.0000226414
Total Rho_soft + Rho0_soft (g-space): 0.0000002303
25 OT CG 0.53E-01 12.9 0.00013918 -8425.2962698777 -4.90E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.0020274306 313.9979725694
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5086.8533376798 -4772.8553877561
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999773543
Total charge density (r-space): 0.0000226457
Total Rho_soft + Rho0_soft (g-space): 0.0000002346
26 OT LS 0.38E-01 10.2 -8425.2989153955
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.0036016118 313.9963983882
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5086.7504004453 -4772.7540247015
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999773556
Total charge density (r-space): 0.0000226444
Total Rho_soft + Rho0_soft (g-space): 0.0000002333
27 OT CG 0.38E-01 12.8 0.00012454 -8425.2994322382 -3.16E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.9998334431 314.0001665569
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5086.6979064373 -4772.6977625258
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999773546
Total charge density (r-space): 0.0000226454
Total Rho_soft + Rho0_soft (g-space): 0.0000002344
28 OT LS 0.41E-01 10.2 -8425.3021564633
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.9995192991 314.0004807009
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5086.6947457337 -4772.6942876783
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999773545
Total charge density (r-space): 0.0000226455
Total Rho_soft + Rho0_soft (g-space): 0.0000002345
29 OT CG 0.41E-01 13.0 0.00011361 -8425.3021731461 -2.74E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.9972346434 314.0027653566
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5086.4189183006 -4772.4161755886
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999773554
Total charge density (r-space): 0.0000226446
Total Rho_soft + Rho0_soft (g-space): 0.0000002336
30 OT LS 0.44E-01 10.3 -8425.3046169235
Leaving inner SCF loop after reaching 30 steps.
Electronic density on regular grids: -2237.9972346434 314.0027653566
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5086.4189183006 -4772.4161755886
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999773554
Total charge density (r-space): 0.0000226446
Total Rho_soft + Rho0_soft (g-space): 0.0000002336
Overlap energy of the core charge distribution: 0.00000268752950
Self energy of the core charge distribution: -18523.17101252040811
Core Hamiltonian energy: 5308.62236704983843
Hartree energy: 6231.67109311290005
Exchange-correlation energy: -1089.72096333402192
GAPW| Exc from hard and soft atomic rho1: -401.74600361492429
GAPW| local Eh = 1 center integrals: 49.03989969563556
Total energy: -8425.30461692345307
outer SCF iter = 1 RMS gradient = 0.11E-03 energy = -8425.3046169235
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : INVERSE_CHOLESKY
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.9970618097 314.0029381903
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5086.3991187049 -4772.3962031591
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999773554
Total charge density (r-space): 0.0000226446
Total Rho_soft + Rho0_soft (g-space): 0.0000002336
1 OT CG 0.80E-01 28.7 0.00010995 -8425.3046294584 -2.46E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.0014788915 313.9985211085
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5086.2303021193 -4772.2318036528
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999773580
Total charge density (r-space): 0.0000226420
Total Rho_soft + Rho0_soft (g-space): 0.0000002310
2 OT LS 0.24E-01 9.7 -8425.2991836299
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2237.9985623612 314.0014376388
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5086.3449271565 -4772.3435121614
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999773563
Total charge density (r-space): 0.0000226437
Total Rho_soft + Rho0_soft (g-space): 0.0000002327
3 OT CG 0.24E-01 12.3 0.00008410 -8425.3058973118 -1.27E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.0004322704 313.9995677296
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5086.2886414816 -4772.2890963948
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999773572
Total charge density (r-space): 0.0000226428
Total Rho_soft + Rho0_soft (g-space): 0.0000002318
4 OT LS 0.51E-01 9.6 -8425.3070280107
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.0024603893 313.9975396107
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5086.2291660299 -4772.2316490610
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999773582
Total charge density (r-space): 0.0000226418
Total Rho_soft + Rho0_soft (g-space): 0.0000002308
5 OT CG 0.51E-01 12.3 0.00008314 -8425.3074559984 -1.56E-03
Trace(PS): 2552.0000000001
Electronic density on regular grids: -2238.0063026377 313.9936973623
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5086.2027934861 -4772.2091187647
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999773591
Total charge density (r-space): 0.0000226409
Total Rho_soft + Rho0_soft (g-space): 0.0000002298
6 OT LS 0.51E-01 9.6 -8425.3089900594
Trace(PS): 2552.0000000001
Electronic density on regular grids: -2238.0063290450 313.9936709550
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5086.2026750433 -4772.2090267292
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999773591
Total charge density (r-space): 0.0000226409
Total Rho_soft + Rho0_soft (g-space): 0.0000002298
7 OT CG 0.51E-01 12.3 0.00009292 -8425.3089901242 -1.53E-03
Trace(PS): 2552.0000000046
Electronic density on regular grids: -2238.0107594528 313.9892405472
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5086.3222871069 -4772.3330691955
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999773642
Total charge density (r-space): 0.0000226358
Total Rho_soft + Rho0_soft (g-space): 0.0000002247
8 OT LS 0.47E-01 9.5 -8425.3107542506
Trace(PS): 2552.0000000037
Electronic density on regular grids: -2238.0104249062 313.9895750938
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5086.3123773497 -4772.3228248926
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999773633
Total charge density (r-space): 0.0000226367
Total Rho_soft + Rho0_soft (g-space): 0.0000002256
9 OT CG 0.47E-01 12.2 0.00007755 -8425.3107654678 -1.78E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.0128877340 313.9871122660
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5086.4847454323 -4772.4976558055
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999773608
Total charge density (r-space): 0.0000226392
Total Rho_soft + Rho0_soft (g-space): 0.0000002281
10 OT LS 0.42E-01 9.6 -8425.3118256647
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.0125734116 313.9874265884
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5086.4622559015 -4772.4748519525
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999773606
Total charge density (r-space): 0.0000226394
Total Rho_soft + Rho0_soft (g-space): 0.0000002282
11 OT CG 0.42E-01 13.2 0.00007721 -8425.3118476690 -1.08E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.0132668059 313.9867331941
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5086.6032696296 -4772.6165590728
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999773627
Total charge density (r-space): 0.0000226373
Total Rho_soft + Rho0_soft (g-space): 0.0000002262
12 OT LS 0.47E-01 10.3 -8425.3130354525
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.0133572045 313.9866427955
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5086.6210787922 -4772.6344586338
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999773629
Total charge density (r-space): 0.0000226371
Total Rho_soft + Rho0_soft (g-space): 0.0000002259
13 OT CG 0.47E-01 13.2 0.00007240 -8425.3130491058 -1.20E-03
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.0103290268 313.9896709732
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5086.6077989668 -4772.6181506282
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999773655
Total charge density (r-space): 0.0000226345
Total Rho_soft + Rho0_soft (g-space): 0.0000002234
14 OT LS 0.42E-01 10.3 -8425.3139806044
Trace(PS): 2552.0000000000
Electronic density on regular grids: -2238.0106419225 313.9893580775
Core density on regular grids: 2552.0000000000 0.0000000000
Hard and soft densities (Lebedev): -5086.6085181123 -4772.6191826696
Total Rho_soft + Rho1_hard - Rho1_soft -2551.9999773652
Total charge density (r-space): 0.0000226348
Total Rho_soft + Rho0_soft (g-space): 0.0000002237
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