Dispersion energy in different versions of CP2K
Barak Hirshberg
barak.h... at mail.huji.ac.il
Mon Feb 20 09:38:28 UTC 2017
Hello,
I want to compare calculations done with different (admittedly old)
versions of CP2K.
I used an identical input file (attached) for CP2K versions 3.0 and 2.5.1.
The simulations are MD runs using the PBE functional with the D3 dispersion
correction, the TZV2P basis set and GTH pseudo-potentials.
The initial SCF (before taking even one MD step) converges fine and all
energy components (Core, Hartree and XC) are very similar between the
different versions.
The only difference which is significant is dispersion energy term. which
is -0.20577238097721 Hartree in the 2.5.1 version and -0.20735192667451 in
the 3.0 version.
This is despite the fact that I used the exact same parameter file
(dftd3.dat attached) for both calculations.
I have also attached the relevant parts of the output files.
I would really appreciate your help in understanding the origin of the
difference.
Thanks,
Barak
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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| Randmat seed 12341313
DBCSR| Multiplication size stacks 3
DBCSR| Use MPI memory allocation T
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
**** **** ****** ** PROGRAM STARTED AT 2017-02-14 08:43:08.769
***** ** *** *** ** PROGRAM STARTED ON comet-18-13.sdsc.edu
** **** ****** PROGRAM STARTED BY barakhi
***** ** ** ** ** PROGRAM PROCESS ID 16791
**** ** ******* ** PROGRAM STARTED IN /scratch/barakhi/7646868
CP2K| version string: CP2K version 3.0
CP2K| source code revision number: svn:16458
CP2K| cp2kflags: libint fftw3 libxc parallel mpi2 scalapack
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Fri Jun 3 00:46:34 PDT 2016
CP2K| Program compiled on comet-01-65.local
CP2K| Program compiled for Linux-x86-64-intel
CP2K| Data directory path /state/partition1/git/chemistry-roll/BUILD/sdsc-cp
CP2K| Input file name water_slab_N2O5_6A_from_surface_z45A_collision.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name GTH_POTENTIALS
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name water
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. SL
GLOBAL| Run type MD
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Global print level MEDIUM
GLOBAL| Total number of message passing processes 72
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name : Intel(R) Xeon(R) CPU E5-2680 v3 @ 2.50GHz
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 132004740 132004740 132004740 132004740
MEMORY| MemFree 128238064 128236788 128351148 128287109
MEMORY| Buffers 14604 11092 14604 12726
MEMORY| Cached 277924 255724 277924 263193
MEMORY| Slab 658000 650244 686032 664758
MEMORY| SReclaimable 17692 16640 36416 23582
MEMORY| MemLikelyFree 128548284 128547008 128655772 128586611
*** 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]: 9431.313
CELL_TOP| Vector a [angstrom 13.472 0.000 0.000 |a| = 13.472
CELL_TOP| Vector b [angstrom 0.000 15.557 0.000 |b| = 15.557
CELL_TOP| Vector c [angstrom 0.000 0.000 45.000 |c| = 45.000
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| Numerically orthorhombic: YES
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 9431.313
CELL| Vector a [angstrom]: 13.472 0.000 0.000 |a| = 13.472
CELL| Vector b [angstrom]: 0.000 15.557 0.000 |b| = 15.557
CELL| Vector c [angstrom]: 0.000 0.000 45.000 |c| = 45.000
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| Numerically orthorhombic: YES
CELL_REF| Volume [angstrom^3]: 9431.313
CELL_REF| Vector a [angstrom 13.472 0.000 0.000 |a| = 13.472
CELL_REF| Vector b [angstrom 0.000 15.557 0.000 |b| = 15.557
CELL_REF| Vector c [angstrom 0.000 0.000 45.000 |c| = 45.000
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| Numerically orthorhombic: YES
*******************************************************************************
*******************************************************************************
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** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K Developers Group (2000 - 2015) **
** **
*******************************************************************************
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 NN10
DFT| XC derivatives SPLINE2_SMOOTH
FUNCTIONAL| ROUTINE=NEW
FUNCTIONAL| PBE:
FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
FUNCTIONAL| pp. 3865-3868, (1996){spin unpolarized}
vdW POTENTIAL| Pair Potential
vdW POTENTIAL| DFT-D3 (Version 3.1)
vdW POTENTIAL| Potential Form: S. Grimme et al, JCP 132: 154104 (2010)
vdW POTENTIAL| Zero Damping
vdW POTENTIAL| Cutoff Radius [Bohr]: 28.35
vdW POTENTIAL| s6 Scaling Factor: 1.0000
vdW POTENTIAL| sr6 Scaling Factor: 1.2170
vdW POTENTIAL| s8 Scaling Factor: 0.7220
vdW POTENTIAL| Cutoff for CN calculation: 0.1000E-05
QS| Method: GPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 4
QS| Density cutoff [a.u.]: 160.0
QS| Multi grid cutoff [a.u.]: 1) grid level 160.0
QS| 2) grid level 53.3
QS| 3) grid level 17.8
QS| 4) grid level 5.9
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
ATOMIC KIND INFORMATION
1. Atomic kind: N Number of atoms: 2
Orbital Basis Set TZV2P-GTH
Number of orbital shell sets: 2
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 7.622745 0.321703
2.797061 0.161118
0.990977 -0.264934
0.341731 -0.199987
0.111682 -0.023066
1 2 3s 7.622745 0.000000
2.797061 0.000000
0.990977 0.000000
0.341731 0.318547
0.111682 0.000000
1 3 4s 7.622745 0.000000
2.797061 0.000000
0.990977 0.000000
0.341731 0.000000
0.111682 0.137689
1 4 3px 7.622745 -1.014025
2.797061 -0.927144
0.990977 -0.514975
0.341731 -0.158623
0.111682 -0.021774
1 4 3py 7.622745 -1.014025
2.797061 -0.927144
0.990977 -0.514975
0.341731 -0.158623
0.111682 -0.021774
1 4 3pz 7.622745 -1.014025
2.797061 -0.927144
0.990977 -0.514975
0.341731 -0.158623
0.111682 -0.021774
1 5 4px 7.622745 0.000000
2.797061 0.000000
0.990977 0.000000
0.341731 0.372431
0.111682 0.000000
1 5 4py 7.622745 0.000000
2.797061 0.000000
0.990977 0.000000
0.341731 0.372431
0.111682 0.000000
1 5 4pz 7.622745 0.000000
2.797061 0.000000
0.990977 0.000000
0.341731 0.372431
0.111682 0.000000
1 6 5px 7.622745 0.000000
2.797061 0.000000
0.990977 0.000000
0.341731 0.000000
0.111682 0.092028
1 6 5py 7.622745 0.000000
2.797061 0.000000
0.990977 0.000000
0.341731 0.000000
0.111682 0.092028
1 6 5pz 7.622745 0.000000
2.797061 0.000000
0.990977 0.000000
0.341731 0.000000
0.111682 0.092028
2 1 3dx2 1.654000 3.970513
0.469000 0.000000
2 1 3dxy 1.654000 6.877130
0.469000 0.000000
2 1 3dxz 1.654000 6.877130
0.469000 0.000000
2 1 3dy2 1.654000 3.970513
0.469000 0.000000
2 1 3dyz 1.654000 6.877130
0.469000 0.000000
2 1 3dz2 1.654000 3.970513
0.469000 0.000000
2 2 4dx2 1.654000 0.000000
0.469000 0.437484
2 2 4dxy 1.654000 0.000000
0.469000 0.757744
2 2 4dxz 1.654000 0.000000
0.469000 0.757744
2 2 4dy2 1.654000 0.000000
0.469000 0.437484
2 2 4dyz 1.654000 0.000000
0.469000 0.757744
2 2 4dz2 1.654000 0.000000
0.469000 0.437484
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: 6.208322
Electronic configuration (s p d ...): 2 3
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.283791 -12.415226 1.868096
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.255405 13.630263
1 0.245495
2. Atomic kind: O Number of atoms: 77
Orbital Basis Set TZV2P-GTH
Number of orbital shell sets: 2
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 10.267442 0.404544
3.748050 0.199889
1.330834 -0.336302
0.455680 -0.246356
0.146292 -0.028287
1 2 3s 10.267442 0.000000
3.748050 0.000000
1.330834 0.000000
0.455680 0.395280
0.146292 0.000000
1 3 4s 10.267442 0.000000
3.748050 0.000000
1.330834 0.000000
0.455680 0.000000
0.146292 0.168588
1 4 3px 10.267442 -1.561025
3.748050 -1.394275
1.330834 -0.754014
0.455680 -0.224400
0.146292 -0.029841
1 4 3py 10.267442 -1.561025
3.748050 -1.394275
1.330834 -0.754014
0.455680 -0.224400
0.146292 -0.029841
1 4 3pz 10.267442 -1.561025
3.748050 -1.394275
1.330834 -0.754014
0.455680 -0.224400
0.146292 -0.029841
1 5 4px 10.267442 0.000000
3.748050 0.000000
1.330834 0.000000
0.455680 0.533661
0.146292 0.000000
1 5 4py 10.267442 0.000000
3.748050 0.000000
1.330834 0.000000
0.455680 0.533661
0.146292 0.000000
1 5 4pz 10.267442 0.000000
3.748050 0.000000
1.330834 0.000000
0.455680 0.533661
0.146292 0.000000
1 6 5px 10.267442 0.000000
3.748050 0.000000
1.330834 0.000000
0.455680 0.000000
0.146292 0.128963
1 6 5py 10.267442 0.000000
3.748050 0.000000
1.330834 0.000000
0.455680 0.000000
0.146292 0.128963
1 6 5pz 10.267442 0.000000
3.748050 0.000000
1.330834 0.000000
0.455680 0.000000
0.146292 0.128963
2 1 3dx2 2.314000 7.145709
0.645000 0.000000
2 1 3dxy 2.314000 12.376731
0.645000 0.000000
2 1 3dxz 2.314000 12.376731
0.645000 0.000000
2 1 3dy2 2.314000 7.145709
0.645000 0.000000
2 1 3dyz 2.314000 12.376731
0.645000 0.000000
2 1 3dz2 2.314000 7.145709
0.645000 0.000000
2 2 4dx2 2.314000 0.000000
0.645000 0.764080
2 2 4dxy 2.314000 0.000000
0.645000 1.323426
2 2 4dxz 2.314000 0.000000
0.645000 1.323426
2 2 4dy2 2.314000 0.000000
0.645000 0.764080
2 2 4dyz 2.314000 0.000000
0.645000 1.323426
2 2 4dz2 2.314000 0.000000
0.645000 0.764080
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
3. Atomic kind: H Number of atoms: 144
Orbital Basis Set TZV2P-GTH
Number of orbital shell sets: 2
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 1s 10.882724 -0.071340
3.096875 -0.104410
0.987452 -0.135375
0.345069 -0.133923
0.149269 -0.073092
1 2 2s 10.882724 0.000000
3.096875 0.000000
0.987452 0.000000
0.345069 0.320878
0.149269 0.000000
1 3 3s 10.882724 0.000000
3.096875 0.000000
0.987452 0.000000
0.345069 0.000000
0.149269 0.171154
2 1 2px 1.407000 2.184277
0.388000 0.000000
2 1 2py 1.407000 2.184277
0.388000 0.000000
2 1 2pz 1.407000 2.184277
0.388000 0.000000
2 2 3px 1.407000 0.000000
0.388000 0.436495
2 2 3py 1.407000 0.000000
0.388000 0.436495
2 2 3pz 1.407000 0.000000
0.388000 0.436495
Potential information for GTH-PBE-q1
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: 12.500000
Electronic configuration (s p d ...): 1
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.200000 -4.178900 0.724463
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 3
- Atoms: 223
- Shell sets: 446
- Shells: 1352
- Primitive Cartesian functions: 1561
- Cartesian basis functions: 3192
- Spherical basis functions: 3034
Maximum angular momentum of- Orbital basis functions: 2
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 0
MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom
Atom Kind Element X Y Z Z(eff) Mass
1 1 N 7 -19.317260 -5.454080 11.996970 5.00 14.0067
2 2 O 8 -20.190990 -4.825770 11.466250 6.00 15.9994
3 2 O 8 -19.251930 -6.548670 12.479720 6.00 15.9994
4 2 O 8 -18.051260 -4.552420 12.105280 6.00 15.9994
5 1 N 7 -16.691860 -5.287400 12.291490 5.00 14.0067
6 2 O 8 -16.627980 -6.423410 11.915720 6.00 15.9994
7 2 O 8 -15.898220 -4.515540 12.754550 6.00 15.9994
8 2 O 8 -26.566797 5.885766 -4.325634 6.00 15.9994
9 3 H 1 -26.158273 6.043929 -3.435499 1.00 2.0000
10 3 H 1 -26.611093 6.760476 -4.676844 1.00 2.0000
11 2 O 8 -9.468377 -11.270550 0.584346 6.00 15.9994
12 3 H 1 -10.380793 -11.077813 0.081767 1.00 2.0000
13 3 H 1 -8.866036 -10.622268 0.238165 1.00 2.0000
14 2 O 8 -8.515451 -10.716151 -3.124136 6.00 15.9994
15 3 H 1 -8.871918 -9.979485 -2.588685 1.00 2.0000
16 3 H 1 -8.380633 -11.457102 -2.382064 1.00 2.0000
17 2 O 8 -15.407322 -9.706175 1.152142 6.00 15.9994
18 3 H 1 -15.919904 -9.502920 0.300948 1.00 2.0000
19 3 H 1 -15.479816 -10.654609 1.318487 1.00 2.0000
20 2 O 8 -18.657623 -5.954755 -2.906634 6.00 15.9994
21 3 H 1 -18.715786 -6.841698 -2.495810 1.00 2.0000
22 3 H 1 -18.292159 -5.343766 -2.163856 1.00 2.0000
23 2 O 8 -25.874532 -3.300482 -0.518665 6.00 15.9994
24 3 H 1 -26.443879 -2.645222 -1.028018 1.00 2.0000
25 3 H 1 -25.048064 -3.565552 -1.000270 1.00 2.0000
26 2 O 8 -22.004939 -2.394582 -2.702908 6.00 15.9994
27 3 H 1 -22.646176 -3.086506 -2.375252 1.00 2.0000
28 3 H 1 -22.411575 -1.495636 -2.610173 1.00 2.0000
29 2 O 8 -21.674779 2.782972 -1.222029 6.00 15.9994
30 3 H 1 -23.495427 0.179908 0.934808 1.00 2.0000
31 3 H 1 -20.754022 2.413233 -1.036063 1.00 2.0000
32 2 O 8 -15.563999 -10.587243 -3.389380 6.00 15.9994
33 3 H 1 -15.439484 -11.500275 -3.083774 1.00 2.0000
34 3 H 1 -14.670989 -10.314392 -3.695421 1.00 2.0000
35 2 O 8 -17.706802 -10.778740 -5.423265 6.00 15.9994
36 3 H 1 -16.831766 -10.692388 -4.960214 1.00 2.0000
37 3 H 1 -17.500550 -10.795254 -6.319638 1.00 2.0000
38 2 O 8 -18.858603 -8.475688 -1.800109 6.00 15.9994
39 3 H 1 -19.051286 -9.008189 -2.658335 1.00 2.0000
40 3 H 1 -19.404077 -8.869064 -1.134524 1.00 2.0000
41 2 O 8 -20.894408 -6.579352 -4.602279 6.00 15.9994
42 3 H 1 -20.681870 -7.528857 -4.572102 1.00 2.0000
43 3 H 1 -24.700569 -10.987772 -4.682408 1.00 2.0000
44 3 H 1 -20.123229 -6.279792 -4.080849 1.00 2.0000
45 2 O 8 -23.201780 -6.377694 -3.271665 6.00 15.9994
46 3 H 1 -23.876723 -6.186120 -3.916763 1.00 2.0000
47 3 H 1 -22.317574 -6.405702 -3.801122 1.00 2.0000
48 2 O 8 -24.221224 -11.797515 -4.388924 6.00 15.9994
49 3 H 1 -17.368477 -3.492455 -0.943834 1.00 2.0000
50 3 H 1 -23.447534 -11.427342 -3.904331 1.00 2.0000
51 2 O 8 -18.073531 -0.792565 -2.310338 6.00 15.9994
52 3 H 1 -18.728938 -1.465594 -2.611348 1.00 2.0000
53 3 H 1 -18.508357 0.060532 -2.008636 1.00 2.0000
54 2 O 8 -16.797841 0.709889 -4.703266 6.00 15.9994
55 3 H 1 -16.899250 0.114493 -3.912154 1.00 2.0000
56 3 H 1 -17.656753 1.189617 -4.657401 1.00 2.0000
57 2 O 8 -21.482986 -13.917292 -5.277215 6.00 15.9994
58 3 H 1 -22.136925 -13.238744 -5.030117 1.00 2.0000
59 3 H 1 -21.647726 -14.611729 -4.625745 1.00 2.0000
60 2 O 8 -19.677349 -9.326342 -4.258990 6.00 15.9994
61 3 H 1 -20.340685 -9.992412 -3.856958 1.00 2.0000
62 3 H 1 -18.972774 -9.829239 -4.677509 1.00 2.0000
63 2 O 8 -19.089924 -13.830752 -1.653956 6.00 15.9994
64 3 H 1 -18.814470 -13.259645 -0.879613 1.00 2.0000
65 3 H 1 -19.024421 -13.119411 -2.379935 1.00 2.0000
66 2 O 8 -9.428566 -15.031955 -2.722401 6.00 15.9994
67 3 H 1 -8.901382 -14.306282 -2.318582 1.00 2.0000
68 3 H 1 -10.377049 -14.646092 -2.879623 1.00 2.0000
69 2 O 8 -13.895594 -7.297004 -1.388427 6.00 15.9994
70 3 H 1 -13.936919 -6.509339 -1.923312 1.00 2.0000
71 3 H 1 -14.748502 -7.794839 -1.462674 1.00 2.0000
72 2 O 8 -17.966888 -4.239045 -0.879390 6.00 15.9994
73 3 H 1 -19.567288 -3.431965 -0.544106 1.00 2.0000
74 3 H 1 -17.807612 -4.685849 0.001510 1.00 2.0000
75 2 O 8 -19.624155 -2.328222 -4.075912 6.00 15.9994
76 3 H 1 -20.573860 -2.399433 -3.675120 1.00 2.0000
77 3 H 1 -19.743270 -2.380261 -5.030232 1.00 2.0000
78 2 O 8 -15.002983 2.083462 -3.065194 6.00 15.9994
79 3 H 1 -15.540876 1.655779 -3.769307 1.00 2.0000
80 3 H 1 -14.075486 1.886847 -3.154348 1.00 2.0000
81 2 O 8 -18.223527 -5.241135 1.642568 6.00 15.9994
82 3 H 1 -17.360065 -5.223620 2.196571 1.00 2.0000
83 3 H 1 -18.737953 -4.554903 2.060801 1.00 2.0000
84 2 O 8 -22.646206 -10.794753 3.331511 6.00 15.9994
85 3 H 1 -22.893050 -10.889629 2.344531 1.00 2.0000
86 3 H 1 -22.344034 -9.826444 3.419465 1.00 2.0000
87 2 O 8 -23.714704 -4.404961 -1.556718 6.00 15.9994
88 3 H 1 -23.473307 -5.108142 -2.176332 1.00 2.0000
89 3 H 1 -23.409404 -4.706244 -0.637705 1.00 2.0000
90 2 O 8 -13.771982 -5.449281 0.637008 6.00 15.9994
91 3 H 1 -17.183103 -8.762858 -1.601220 1.00 2.0000
92 3 H 1 -13.472219 -4.682816 0.140979 1.00 2.0000
93 2 O 8 -21.880436 -1.686751 3.348032 6.00 15.9994
94 3 H 1 -22.184305 -1.109689 2.591359 1.00 2.0000
95 3 H 1 -22.627295 -2.351101 3.406321 1.00 2.0000
96 2 O 8 -20.540597 1.537957 1.959986 6.00 15.9994
97 3 H 1 -20.927105 2.029535 2.847357 1.00 2.0000
98 3 H 1 -19.270027 0.589953 2.523492 1.00 2.0000
99 2 O 8 -20.326170 5.963779 0.218818 6.00 15.9994
100 3 H 1 -19.983560 6.667843 0.825409 1.00 2.0000
101 3 H 1 -19.835202 5.122233 0.405881 1.00 2.0000
102 2 O 8 -16.132213 -1.186959 1.600520 6.00 15.9994
103 3 H 1 -16.900188 -0.669734 1.853686 1.00 2.0000
104 3 H 1 -15.786008 -1.568446 2.426499 1.00 2.0000
105 2 O 8 -16.192760 -8.849836 -1.493114 6.00 15.9994
106 3 H 1 -15.894972 -9.537712 -2.228412 1.00 2.0000
107 2 O 8 -18.991261 -12.101906 0.816505 6.00 15.9994
108 3 H 1 -18.076233 -12.044519 1.165194 1.00 2.0000
109 3 H 1 -19.537269 -12.761394 1.332216 1.00 2.0000
110 2 O 8 -19.017293 -13.002493 -4.487816 6.00 15.9994
111 3 H 1 -18.779227 -12.153080 -4.875275 1.00 2.0000
112 3 H 1 -19.914257 -13.300164 -4.846476 1.00 2.0000
113 2 O 8 -13.846862 -4.814880 -2.803914 6.00 15.9994
114 3 H 1 -13.860347 -3.836424 -2.790102 1.00 2.0000
115 3 H 1 -14.748879 -5.055615 -3.226935 1.00 2.0000
116 3 H 1 -22.069708 3.078929 -0.381905 1.00 2.0000
117 2 O 8 -19.511457 -2.744666 2.375729 6.00 15.9994
118 3 H 1 -20.402986 -2.718301 2.797179 1.00 2.0000
119 3 H 1 -19.747674 -2.678196 1.447195 1.00 2.0000
120 2 O 8 -22.480097 0.004721 0.938894 6.00 15.9994
121 3 H 1 -21.269751 1.045936 1.458934 1.00 2.0000
122 3 H 1 -22.187954 -0.377403 0.081361 1.00 2.0000
123 2 O 8 -15.755094 -5.007273 2.467645 6.00 15.9994
124 3 H 1 -16.136059 -1.679623 0.123637 1.00 2.0000
125 3 H 1 -15.118985 -5.245440 1.752973 1.00 2.0000
126 2 O 8 -18.857446 2.650958 5.234485 6.00 15.9994
127 3 H 1 -18.074428 2.498889 4.619720 1.00 2.0000
128 3 H 1 -15.280924 -4.285893 2.897510 1.00 2.0000
129 2 O 8 -12.717663 -13.621686 -0.636682 6.00 15.9994
130 3 H 1 -13.680469 -13.707198 -0.454507 1.00 2.0000
131 3 H 1 -12.494374 -12.679151 -0.361702 1.00 2.0000
132 2 O 8 -12.428020 -6.395508 -4.415771 6.00 15.9994
133 3 H 1 -12.829547 -6.380702 -5.304294 1.00 2.0000
134 3 H 1 -12.928783 -5.727527 -3.849016 1.00 2.0000
135 2 O 8 -16.039597 -5.763793 -3.963596 6.00 15.9994
136 3 H 1 -16.205472 -5.004378 -4.461053 1.00 2.0000
137 3 H 1 -16.951564 -5.873893 -3.468604 1.00 2.0000
138 2 O 8 -13.291901 -0.490104 -4.449387 6.00 15.9994
139 3 H 1 -14.153992 -0.118816 -4.774740 1.00 2.0000
140 3 H 1 -12.898323 0.313194 -4.217093 1.00 2.0000
141 2 O 8 -12.251318 -9.304754 -1.895463 6.00 15.9994
142 3 H 1 -11.334116 -9.069043 -1.691476 1.00 2.0000
143 3 H 1 -12.777418 -8.459122 -1.912379 1.00 2.0000
144 2 O 8 -12.538787 -2.214523 2.040255 6.00 15.9994
145 3 H 1 -12.369178 -2.613381 1.099113 1.00 2.0000
146 3 H 1 -12.248015 -1.271585 2.003711 1.00 2.0000
147 2 O 8 -14.068003 -2.123963 -2.243486 6.00 15.9994
148 3 H 1 -13.813298 -1.495347 -2.930916 1.00 2.0000
149 3 H 1 -14.959036 -1.985449 -1.911796 1.00 2.0000
150 2 O 8 -14.775496 -2.407665 3.641523 6.00 15.9994
151 3 H 1 -14.905539 -1.632921 4.239437 1.00 2.0000
152 3 H 1 -13.931729 -2.312820 3.181967 1.00 2.0000
153 2 O 8 -25.206690 -11.476252 4.458583 6.00 15.9994
154 3 H 1 -24.285875 -11.317999 4.156750 1.00 2.0000
155 3 H 1 -25.709107 -11.068033 3.752467 1.00 2.0000
156 2 O 8 -19.301988 -7.789603 2.042123 6.00 15.9994
157 3 H 1 -18.496147 -8.177613 2.490654 1.00 2.0000
158 3 H 1 -19.089680 -6.889051 1.801584 1.00 2.0000
159 2 O 8 -21.831161 -8.058387 3.045820 6.00 15.9994
160 3 H 1 -20.853247 -7.907769 2.832747 1.00 2.0000
161 3 H 1 -22.250421 -7.388211 3.604301 1.00 2.0000
162 2 O 8 -20.434261 -3.043875 -0.310618 6.00 15.9994
163 3 H 1 -21.489035 -4.434524 0.508345 1.00 2.0000
164 3 H 1 -20.836437 -2.644857 -1.072504 1.00 2.0000
165 2 O 8 -18.573340 -0.072650 2.760800 6.00 15.9994
166 3 H 1 -19.083061 -0.963371 2.750164 1.00 2.0000
167 3 H 1 -15.812579 2.542741 1.038339 1.00 2.0000
168 2 O 8 -15.530893 1.766859 -0.377216 6.00 15.9994
169 3 H 1 -15.503136 1.905309 -1.364685 1.00 2.0000
170 3 H 1 -15.655849 0.809544 -0.185183 1.00 2.0000
171 2 O 8 -14.409749 0.536390 4.679163 6.00 15.9994
172 3 H 1 -13.536822 0.952036 4.246160 1.00 2.0000
173 3 H 1 -14.279840 1.028143 5.522151 1.00 2.0000
174 2 O 8 -11.645959 0.365713 1.489198 6.00 15.9994
175 3 H 1 -12.221505 0.848396 0.832955 1.00 2.0000
176 3 H 1 -11.871981 0.835631 2.304797 1.00 2.0000
177 2 O 8 -21.196535 2.693631 4.145587 6.00 15.9994
178 3 H 1 -21.617510 3.610657 3.884948 1.00 2.0000
179 3 H 1 -20.374241 2.850574 4.612551 1.00 2.0000
180 2 O 8 -12.872565 -9.732182 1.978547 6.00 15.9994
181 3 H 1 -12.575848 -8.821493 2.008513 1.00 2.0000
182 3 H 1 -13.813360 -9.530351 1.661305 1.00 2.0000
183 2 O 8 -10.349500 -3.790132 3.010216 6.00 15.9994
184 3 H 1 -9.775833 -3.895205 2.234065 1.00 2.0000
185 3 H 1 -11.185013 -3.442374 2.611073 1.00 2.0000
186 2 O 8 -16.276429 -1.940542 -0.869248 6.00 15.9994
187 3 H 1 -13.809971 -6.176607 -0.037799 1.00 2.0000
188 3 H 1 -17.113336 -1.434139 -1.253808 1.00 2.0000
189 2 O 8 -16.193239 3.171433 1.736967 6.00 15.9994
190 3 H 1 -18.897790 1.772168 5.702941 1.00 2.0000
191 3 H 1 -16.256299 2.561079 2.543264 1.00 2.0000
192 2 O 8 -22.380535 -4.879305 0.844050 6.00 15.9994
193 3 H 1 -22.417352 -5.842135 0.700576 1.00 2.0000
194 2 O 8 -25.304787 1.372816 3.871868 6.00 15.9994
195 3 H 1 -25.135555 2.356491 3.936286 1.00 2.0000
196 3 H 1 -24.602092 0.972833 4.561711 1.00 2.0000
197 2 O 8 -16.807799 1.544227 3.792630 6.00 15.9994
198 3 H 1 -17.350683 0.722039 3.517363 1.00 2.0000
199 3 H 1 -16.110488 1.221447 4.364994 1.00 2.0000
200 2 O 8 -11.970991 -7.078546 2.092407 6.00 15.9994
201 3 H 1 -12.527926 -6.347959 1.724283 1.00 2.0000
202 3 H 1 -11.397552 -6.689802 2.819160 1.00 2.0000
203 2 O 8 -23.102235 -7.610124 0.807482 6.00 15.9994
204 3 H 1 -22.770015 -7.909488 1.647301 1.00 2.0000
205 3 H 1 -24.112868 -7.381948 1.074874 1.00 2.0000
206 2 O 8 -12.147379 -13.823098 -3.277745 6.00 15.9994
207 3 H 1 -12.271951 -13.831658 -2.261772 1.00 2.0000
208 3 H 1 -11.836342 -12.855485 -3.567627 1.00 2.0000
209 2 O 8 -23.137640 0.614020 5.152014 6.00 15.9994
210 3 H 1 -22.699821 1.479447 4.900930 1.00 2.0000
211 3 H 1 -22.619008 -0.138851 4.781627 1.00 2.0000
212 2 O 8 -9.706923 -8.713400 -1.675297 6.00 15.9994
213 3 H 1 -9.537835 -7.840829 -2.248215 1.00 2.0000
214 3 H 1 -9.568580 -8.468381 -0.694682 1.00 2.0000
215 2 O 8 -17.078435 6.913749 3.148262 6.00 15.9994
216 3 H 1 -16.597300 7.570803 3.665547 1.00 2.0000
217 3 H 1 -16.516880 6.913325 2.300982 1.00 2.0000
218 2 O 8 -10.429598 -6.118336 4.133162 6.00 15.9994
219 3 H 1 -10.976353 -6.244853 4.915371 1.00 2.0000
220 3 H 1 -10.371174 -5.179569 3.833850 1.00 2.0000
221 2 O 8 -12.000043 -11.150965 0.013566 6.00 15.9994
222 3 H 1 -12.328514 -10.664902 -0.857592 1.00 2.0000
223 3 H 1 -12.321550 -10.613832 0.835245 1.00 2.0000
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 50
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-07
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
--------------------------------------------------------
Outer loop SCF in use
No variables optimised in outer loop
eps_scf 1.00E-07
max_scf 50
No outer loop optimization
step_size 5.00E-01
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 72 processors
PW_GRID| Real space group dimensions 72 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 320.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -108 107 Points: 216
PW_GRID| Bounds 2 -120 119 Points: 240
PW_GRID| Bounds 3 -360 359 Points: 720
PW_GRID| Volume element (a.u.^3) 0.1705E-02 Volume (a.u.^3) 63645.6571
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 518400.0 518400 518400
PW_GRID| G-Rays 2400.0 2400 2400
PW_GRID| Real Space Points 518400.0 518400 518400
PW_GRID| Information for grid number 2
PW_GRID| Grid distributed over 72 processors
PW_GRID| Real space group dimensions 72 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 160.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -75 74 Points: 150
PW_GRID| Bounds 2 -90 89 Points: 180
PW_GRID| Bounds 3 -243 242 Points: 486
PW_GRID| Volume element (a.u.^3) 0.4850E-02 Volume (a.u.^3) 63645.6571
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 182250.0 189150 163200
PW_GRID| G-Rays 1215.0 1261 1088
PW_GRID| Real Space Points 182250.0 262440 174960
PW_GRID| Information for grid number 3
PW_GRID| Grid distributed over 72 processors
PW_GRID| Real space group dimensions 72 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 53.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -45 44 Points: 90
PW_GRID| Bounds 2 -50 49 Points: 100
PW_GRID| Bounds 3 -144 143 Points: 288
PW_GRID| Volume element (a.u.^3) 0.2455E-01 Volume (a.u.^3) 63645.6571
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 36000.0 39060 35190
PW_GRID| G-Rays 400.0 434 391
PW_GRID| Real Space Points 36000.0 57600 28800
PW_GRID| Information for grid number 4
PW_GRID| Grid distributed over 72 processors
PW_GRID| Real space group dimensions 72 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 17.8
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -27 26 Points: 54
PW_GRID| Bounds 2 -30 29 Points: 60
PW_GRID| Bounds 3 -81 80 Points: 162
PW_GRID| Volume element (a.u.^3) 0.1213 Volume (a.u.^3) 63645.6571
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 7290.0 7938 6480
PW_GRID| G-Rays 135.0 147 120
PW_GRID| Real Space Points 7290.0 9720 0
PW_GRID| Information for grid number 5
PW_GRID| Grid distributed over 72 processors
PW_GRID| Real space group dimensions 72 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 5.9
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -13 13 Points: 27
PW_GRID| Bounds 2 -18 17 Points: 36
PW_GRID| Bounds 3 -48 47 Points: 96
PW_GRID| Volume element (a.u.^3) 0.6821 Volume (a.u.^3) 63645.6571
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 1296.0 1404 1188
PW_GRID| G-Rays 48.0 52 44
PW_GRID| Real Space Points 1296.0 3456 0
POISSON| Solver Martyna-Tuckerman (MT)
POISSON| MT| Alpha 7.000
POISSON| MT| Relative cutoff 2.0
POISSON| Periodicity XY
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -75 74 Points: 150
RS_GRID| Bounds 2 -90 89 Points: 180
RS_GRID| Bounds 3 -243 242 Points: 486
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 12 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 27
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 84.0 84 84
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 94.5 95 94
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -45 44 Points: 90
RS_GRID| Bounds 2 -50 49 Points: 100
RS_GRID| Bounds 3 -144 143 Points: 288
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 12 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 27
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 70.7 71 70
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 78.0 78 78
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -27 26 Points: 54
RS_GRID| Bounds 2 -30 29 Points: 60
RS_GRID| Bounds 3 -81 80 Points: 162
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 5
RS_GRID| Bounds 1 -13 13 Points: 27
RS_GRID| Bounds 2 -18 17 Points: 36
RS_GRID| Bounds 3 -48 47 Points: 96
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 39 -1
1 36 -1
2 36 -1
3 39 -1
4 37 -1
5 36 -1
Sum 223 -1
DISTRIBUTION OF THE PARTICLES (COLUMNS)
Process col Number of particles Number of matrix columns
0 19 -1
1 20 -1
2 18 -1
3 18 -1
4 18 -1
5 18 -1
6 19 -1
7 20 -1
8 18 -1
9 19 -1
10 18 -1
11 18 -1
Sum 223 -1
MD| Molecular Dynamics Protocol
MD| Ensemble Type NVE
MD| Number of Time Steps 50000
MD| Time Step [fs] 0.50
MD| Temperature [K] 300.00
MD| Temperature tolerance [K] 0.00
MD| Print MD information every 1 step(s)
MD| File type Print frequency[steps] File names
MD| Coordinates 1 water-pos-1.xyz
MD| Velocities 1 water-vel-1.xyz
MD| Energies 1 water-1.ener
MD| Dump 20 water-1.restart
ROT| Rotational Analysis Info
ROT| Principal axes and moments of inertia in atomic units:
ROT| 1 2 3
ROT| EIGENVALUES 0.333392366E+09 0.473188005E+09 0.491315243E+09
ROT| X 0.376526826 -0.673919443 -0.635657246
ROT| Y -0.869031069 -0.019223038 -0.494383936
ROT| Z -0.320955683 -0.738554710 0.592894923
ROT| Numer of Rotovibrational vectors: 6
Calculation of degrees of freedom
Number of atoms: 223
Number of Intramolecular constraints: 0
Number of Intermolecular constraints: 0
Invariants(translation + rotations): 4
Degrees of freedom: 665
Restraints Information
Number of Intramolecular restraints: 0
Number of Intermolecular restraints: 0
************************** Velocities initialization **************************
Initial Temperature 298.35 K
COM velocity: -0.000020451803 -0.000014845920 -0.000010029888
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 33914
Total number of matrix elements: 6332759
Average number of particle pairs: 472
Maximum number of particle pairs: 579
Average number of matrix element: 87955
Maximum number of matrix elements: 103965
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 22761
Percentage non-zero blocks: 91.13
Average number of blocks per CPU: 317
Maximum number of blocks per CPU: 401
Average number of matrix elements per CPU: 57376
Maximum number of matrix elements per CPU: 68459
Number of electrons: 616
Number of occupied orbitals: 308
Number of molecular orbitals: 308
Number of orbital functions: 3034
Number of independent orbital functions: 3034
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: N
Electronic structure
Total number of core electrons 2.00
Total number of valence electrons 5.00
Total number of electrons 7.00
Multiplicity not specified
S [ 2.00] 2.00
P 3.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 1.15283 -9.106557061822
2 0.871956 -9.149783991284
3 0.963150E-01 -9.540592510391
4 0.266247E-02 -9.546174590474
5 0.308219E-03 -9.546178123327
6 0.232633E-04 -9.546178176652
7 0.287731E-08 -9.546178176959
Energy components [Hartree] Total Energy :: -9.546178176959
Band Energy :: -2.056052179060
Kinetic Energy :: 6.750514597613
Potential Energy :: -16.296692774573
Virial (-V/T) :: 2.414140809404
Core Energy :: -15.541752719680
XC Energy :: -2.162895802006
Coulomb Energy :: 8.158470344727
Total Pseudopotential Energy :: -22.329540629779
Local Pseudopotential Energy :: -23.278432419853
Nonlocal Pseudopotential Energy :: 0.948891790074
Confinement :: 0.372733124857
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.663798 -18.062863
1 1 3.000 -0.242819 -6.607433
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 2.51497 -14.566691316144
2 2.35806 -14.184114409661
3 0.313328 -15.624381918049
4 0.277189E-01 -15.656178317323
5 0.123634E-02 -15.656397040537
6 0.593196E-04 -15.656397458397
7 0.437058E-05 -15.656397459367
8 0.556571E-07 -15.656397459370
Energy components [Hartree] Total Energy :: -15.656397459370
Band Energy :: -3.001887330005
Kinetic Energy :: 11.780461874254
Potential Energy :: -27.436859333624
Virial (-V/T) :: 2.329013889819
Core Energy :: -26.138301090847
XC Energy :: -3.153767334965
Coulomb Energy :: 13.635670966443
Total Pseudopotential Energy :: -37.953933650738
Local Pseudopotential Energy :: -39.253304888308
Nonlocal Pseudopotential Energy :: 1.299371237570
Confinement :: 0.351706856372
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.864888 -23.534802
1 1 4.000 -0.318028 -8.653976
Guess for atomic kind: H
Electronic structure
Total number of core electrons 0.00
Total number of valence electrons 1.00
Total number of electrons 1.00
Multiplicity not specified
S 1.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.440266E-02 -0.423513531970
2 0.325828E-03 -0.423525175186
3 0.252148E-04 -0.423525335541
4 0.637775E-08 -0.423525336420
Energy components [Hartree] Total Energy :: -0.423525336420
Band Energy :: -0.195262559383
Kinetic Energy :: 0.470173284674
Potential Energy :: -0.893698621094
Virial (-V/T) :: 1.900785625696
Core Energy :: -0.479699819139
XC Energy :: -0.247097449670
Coulomb Energy :: 0.303271932388
Total Pseudopotential Energy :: -0.967738859557
Local Pseudopotential Energy :: -0.967738859557
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.178657557441
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.195263 -5.313364
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
616 616.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.00100000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999997875 0.0000002125
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000002125
Total charge density g-space grids: 0.0000002125
1 OT DIIS 0.15E+00 4.7 0.02393040 -1291.7605291911 -1.29E+03
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998271 0.0000001729
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001729
Total charge density g-space grids: 0.0000001729
2 OT DIIS 0.15E+00 2.5 0.06132715 -1305.2872481753 -1.35E+01
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998299 0.0000001701
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001701
Total charge density g-space grids: 0.0000001701
3 OT DIIS 0.15E+00 1.9 0.02135565 -1323.6155572222 -1.83E+01
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998018 0.0000001982
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001982
Total charge density g-space grids: 0.0000001982
4 OT DIIS 0.15E+00 1.5 0.05205544 -1319.1232903420 4.49E+00
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998073 0.0000001927
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001927
Total charge density g-space grids: 0.0000001927
5 OT DIIS 0.15E+00 1.5 0.01171200 -1333.0028949194 -1.39E+01
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998204 0.0000001796
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001796
Total charge density g-space grids: 0.0000001796
6 OT DIIS 0.15E+00 1.4 0.00870872 -1334.7858056646 -1.78E+00
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998168 0.0000001832
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001832
Total charge density g-space grids: 0.0000001832
7 OT DIIS 0.15E+00 1.4 0.00617422 -1337.2510818332 -2.47E+00
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998177 0.0000001823
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001823
Total charge density g-space grids: 0.0000001823
8 OT DIIS 0.15E+00 1.4 0.00386415 -1338.0049792750 -7.54E-01
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998186 0.0000001814
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001814
Total charge density g-space grids: 0.0000001814
9 OT DIIS 0.15E+00 1.3 0.00261330 -1338.6834870217 -6.79E-01
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998169 0.0000001831
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001830
Total charge density g-space grids: 0.0000001830
10 OT DIIS 0.15E+00 1.4 0.00214265 -1338.9315341589 -2.48E-01
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998186 0.0000001814
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001814
Total charge density g-space grids: 0.0000001814
11 OT DIIS 0.15E+00 1.3 0.00163172 -1339.1058903025 -1.74E-01
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998186 0.0000001814
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001814
Total charge density g-space grids: 0.0000001814
12 OT DIIS 0.15E+00 1.3 0.00101528 -1339.1950968755 -8.92E-02
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998185 0.0000001815
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001815
Total charge density g-space grids: 0.0000001815
13 OT DIIS 0.15E+00 1.3 0.00069191 -1339.2288030645 -3.37E-02
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998192 0.0000001808
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001808
Total charge density g-space grids: 0.0000001808
14 OT DIIS 0.15E+00 1.3 0.00053991 -1339.2460263171 -1.72E-02
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998180 0.0000001820
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001820
Total charge density g-space grids: 0.0000001820
15 OT DIIS 0.15E+00 1.3 0.00037388 -1339.2592672900 -1.32E-02
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998193 0.0000001807
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001807
Total charge density g-space grids: 0.0000001807
16 OT DIIS 0.15E+00 1.3 0.00025303 -1339.2671085655 -7.84E-03
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998188 0.0000001812
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001812
Total charge density g-space grids: 0.0000001812
17 OT DIIS 0.15E+00 1.3 0.00017866 -1339.2710065976 -3.90E-03
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998188 0.0000001812
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001812
Total charge density g-space grids: 0.0000001812
18 OT DIIS 0.15E+00 1.3 0.00012866 -1339.2733770779 -2.37E-03
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998189 0.0000001811
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001810
Total charge density g-space grids: 0.0000001810
19 OT DIIS 0.15E+00 1.3 0.00010342 -1339.2752098252 -1.83E-03
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998189 0.0000001811
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001810
Total charge density g-space grids: 0.0000001810
20 OT DIIS 0.15E+00 1.3 0.00009566 -1339.2768138970 -1.60E-03
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998189 0.0000001811
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001811
Total charge density g-space grids: 0.0000001811
21 OT DIIS 0.15E+00 1.3 0.00008626 -1339.2776444134 -8.31E-04
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998190 0.0000001810
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001810
Total charge density g-space grids: 0.0000001810
22 OT DIIS 0.15E+00 1.3 0.00007696 -1339.2786279609 -9.84E-04
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998189 0.0000001811
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001811
Total charge density g-space grids: 0.0000001811
23 OT DIIS 0.15E+00 1.3 0.00006828 -1339.2791828642 -5.55E-04
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998191 0.0000001809
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001809
Total charge density g-space grids: 0.0000001809
24 OT DIIS 0.15E+00 1.3 0.00005829 -1339.2797968326 -6.14E-04
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998189 0.0000001811
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001810
Total charge density g-space grids: 0.0000001810
25 OT DIIS 0.15E+00 1.3 0.00005340 -1339.2803148355 -5.18E-04
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998190 0.0000001810
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001810
Total charge density g-space grids: 0.0000001810
26 OT DIIS 0.15E+00 1.3 0.00004663 -1339.2807947361 -4.80E-04
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998190 0.0000001810
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001809
Total charge density g-space grids: 0.0000001809
27 OT DIIS 0.15E+00 1.3 0.00004123 -1339.2812323249 -4.38E-04
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998190 0.0000001810
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001810
Total charge density g-space grids: 0.0000001810
28 OT DIIS 0.15E+00 1.3 0.00003925 -1339.2816508605 -4.19E-04
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998190 0.0000001810
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001810
Total charge density g-space grids: 0.0000001810
29 OT DIIS 0.15E+00 1.3 0.00003696 -1339.2818878875 -2.37E-04
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998190 0.0000001810
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001809
Total charge density g-space grids: 0.0000001809
30 OT DIIS 0.15E+00 1.3 0.00003409 -1339.2822037556 -3.16E-04
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998190 0.0000001810
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001810
Total charge density g-space grids: 0.0000001810
31 OT DIIS 0.15E+00 1.3 0.00003500 -1339.2824303466 -2.27E-04
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998191 0.0000001809
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001809
Total charge density g-space grids: 0.0000001809
32 OT DIIS 0.15E+00 1.3 0.00003018 -1339.2826401247 -2.10E-04
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998190 0.0000001810
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001810
Total charge density g-space grids: 0.0000001810
33 OT DIIS 0.15E+00 1.3 0.00002786 -1339.2828291441 -1.89E-04
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998190 0.0000001810
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001809
Total charge density g-space grids: 0.0000001809
34 OT DIIS 0.15E+00 1.3 0.00002537 -1339.2830048335 -1.76E-04
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998191 0.0000001809
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001809
Total charge density g-space grids: 0.0000001809
35 OT DIIS 0.15E+00 1.3 0.00002332 -1339.2831615324 -1.57E-04
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998190 0.0000001810
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001809
Total charge density g-space grids: 0.0000001809
36 OT DIIS 0.15E+00 1.3 0.00002243 -1339.2833254303 -1.64E-04
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998190 0.0000001810
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001809
Total charge density g-space grids: 0.0000001809
37 OT DIIS 0.15E+00 1.3 0.00002175 -1339.2834328942 -1.07E-04
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998191 0.0000001809
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001809
Total charge density g-space grids: 0.0000001809
38 OT DIIS 0.15E+00 1.3 0.00002010 -1339.2835665203 -1.34E-04
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998190 0.0000001810
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001809
Total charge density g-space grids: 0.0000001809
39 OT DIIS 0.15E+00 1.3 0.00002028 -1339.2836673049 -1.01E-04
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998191 0.0000001809
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001809
Total charge density g-space grids: 0.0000001809
40 OT DIIS 0.15E+00 1.3 0.00001871 -1339.2837498539 -8.25E-05
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998190 0.0000001810
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001809
Total charge density g-space grids: 0.0000001809
41 OT DIIS 0.15E+00 1.3 0.00001763 -1339.2838361626 -8.63E-05
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998191 0.0000001809
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001809
Total charge density g-space grids: 0.0000001809
42 OT DIIS 0.15E+00 1.3 0.00001643 -1339.2839198270 -8.37E-05
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998191 0.0000001809
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001809
Total charge density g-space grids: 0.0000001809
43 OT DIIS 0.15E+00 1.3 0.00001537 -1339.2839954785 -7.57E-05
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998191 0.0000001809
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001809
Total charge density g-space grids: 0.0000001809
44 OT DIIS 0.15E+00 1.3 0.00001479 -1339.2840738970 -7.84E-05
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998191 0.0000001809
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001809
Total charge density g-space grids: 0.0000001809
45 OT DIIS 0.15E+00 1.3 0.00001416 -1339.2841269395 -5.30E-05
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998191 0.0000001809
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001809
Total charge density g-space grids: 0.0000001809
46 OT DIIS 0.15E+00 1.3 0.00001320 -1339.2841911967 -6.43E-05
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998191 0.0000001809
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001809
Total charge density g-space grids: 0.0000001809
47 OT DIIS 0.15E+00 1.3 0.00001379 -1339.2842470177 -5.58E-05
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998191 0.0000001809
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001809
Total charge density g-space grids: 0.0000001809
48 OT DIIS 0.15E+00 1.3 0.00001258 -1339.2842876474 -4.06E-05
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998191 0.0000001809
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001809
Total charge density g-space grids: 0.0000001809
49 OT DIIS 0.15E+00 1.3 0.00001168 -1339.2843279550 -4.03E-05
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998191 0.0000001809
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001809
Total charge density g-space grids: 0.0000001809
50 OT DIIS 0.15E+00 1.3 0.00001090 -1339.2843630073 -3.51E-05
Leaving inner SCF loop after reaching 50 steps.
Electronic density on regular grids: -615.9999998191 0.0000001809
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001809
Total charge density g-space grids: 0.0000001809
Overlap energy of the core charge distribution: 0.00000233573955
Self energy of the core charge distribution: -3450.32743283959644
Core Hamiltonian energy: 1001.78258927866443
Hartree energy: 1434.68307657161949
Exchange-correlation energy: -325.21524642709443
Dispersion energy: -0.20735192667451
Total energy: -1339.28436300734165
outer SCF iter = 1 RMS gradient = 0.11E-04 energy = -1339.2843630073
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.00100000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998191 0.0000001809
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001809
Total charge density g-space grids: 0.0000001809
1 OT DIIS 0.15E+00 5.5 0.00004504 -1339.2843919277 -2.89E-05
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998191 0.0000001809
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001809
Total charge density g-space grids: 0.0000001809
2 OT DIIS 0.15E+00 1.5 0.00001853 -1339.2845896369 -1.98E-04
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998190 0.0000001810
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001809
Total charge density g-space grids: 0.0000001809
3 OT DIIS 0.15E+00 1.3 0.00001816 -1339.2846203374 -3.07E-05
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998191 0.0000001809
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001809
Total charge density g-space grids: 0.0000001809
4 OT DIIS 0.15E+00 1.2 0.00000232 -1339.2846275388 -7.20E-06
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998191 0.0000001809
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001809
Total charge density g-space grids: 0.0000001809
5 OT DIIS 0.15E+00 1.3 0.00000052 -1339.2846276860 -1.47E-07
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998191 0.0000001809
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001809
Total charge density g-space grids: 0.0000001809
6 OT DIIS 0.15E+00 1.3 0.00000039 -1339.2846276895 -3.46E-09
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998190 0.0000001810
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001809
Total charge density g-space grids: 0.0000001809
7 OT DIIS 0.15E+00 1.2 0.00000008 -1339.2846276928 -3.26E-09
*** SCF run converged in 7 steps ***
Electronic density on regular grids: -615.9999998190 0.0000001810
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001809
Total charge density g-space grids: 0.0000001809
Overlap energy of the core charge distribution: 0.00000233573955
Self energy of the core charge distribution: -3450.32743283959644
Core Hamiltonian energy: 1001.78139775306806
Hartree energy: 1434.68384135493488
Exchange-correlation energy: -325.21508437023346
Dispersion energy: -0.20735192667451
Total energy: -1339.28462769276166
outer SCF iter = 2 RMS gradient = 0.79E-07 energy = -1339.2846276928
outer SCF loop converged in 2 iterations or 57 steps
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 N 1 4.442456 0.557544
2 O 2 6.228768 -0.228768
3 O 2 6.244548 -0.244548
4 O 2 6.166640 -0.166640
5 N 1 4.443326 0.556674
6 O 2 6.245334 -0.245334
7 O 2 6.228928 -0.228928
8 O 2 6.793280 -0.793280
9 H 3 0.598050 0.401950
10 H 3 0.643892 0.356108
11 O 2 6.814090 -0.814090
12 H 3 0.574471 0.425529
13 H 3 0.608056 0.391944
14 O 2 6.864887 -0.864887
15 H 3 0.575360 0.424640
16 H 3 0.591990 0.408010
17 O 2 6.761264 -0.761264
18 H 3 0.617218 0.382782
19 H 3 0.593730 0.406270
20 O 2 6.855376 -0.855376
21 H 3 0.571867 0.428133
22 H 3 0.565649 0.434351
23 O 2 6.837388 -0.837388
24 H 3 0.585540 0.414460
25 H 3 0.585536 0.414464
26 O 2 6.825778 -0.825778
27 H 3 0.580586 0.419414
28 H 3 0.585953 0.414047
29 O 2 6.793141 -0.793141
30 H 3 0.573482 0.426518
31 H 3 0.614575 0.385425
32 O 2 6.792325 -0.792325
33 H 3 0.595145 0.404855
34 H 3 0.581797 0.418203
35 O 2 6.720144 -0.720144
36 H 3 0.605942 0.394058
37 H 3 0.650187 0.349813
38 O 2 6.815195 -0.815195
39 H 3 0.625585 0.374415
40 H 3 0.590571 0.409429
41 O 2 6.751008 -0.751008
42 H 3 0.615100 0.384900
43 H 3 0.648935 0.351065
44 H 3 0.582477 0.417523
45 O 2 6.793062 -0.793062
46 H 3 0.619556 0.380444
47 H 3 0.585546 0.414454
48 O 2 6.728920 -0.728920
49 H 3 0.594334 0.405666
50 H 3 0.611397 0.388603
51 O 2 6.774955 -0.774955
52 H 3 0.599641 0.400359
53 H 3 0.581589 0.418411
54 O 2 6.756151 -0.756151
55 H 3 0.626457 0.373543
56 H 3 0.594178 0.405822
57 O 2 6.715446 -0.715446
58 H 3 0.623021 0.376979
59 H 3 0.624500 0.375500
60 O 2 6.821649 -0.821649
61 H 3 0.589736 0.410264
62 H 3 0.564719 0.435281
63 O 2 6.750860 -0.750860
64 H 3 0.626480 0.373520
65 H 3 0.610361 0.389639
66 O 2 6.805753 -0.805753
67 H 3 0.620309 0.379691
68 H 3 0.606934 0.393066
69 O 2 6.829976 -0.829976
70 H 3 0.587196 0.412804
71 H 3 0.557362 0.442638
72 O 2 6.829204 -0.829204
73 H 3 0.591298 0.408702
74 H 3 0.574772 0.425228
75 O 2 6.727542 -0.727542
76 H 3 0.606648 0.393352
77 H 3 0.674930 0.325070
78 O 2 6.799257 -0.799257
79 H 3 0.607972 0.392028
80 H 3 0.642164 0.357836
81 O 2 6.813495 -0.813495
82 H 3 0.581717 0.418283
83 H 3 0.624031 0.375969
84 O 2 6.799275 -0.799275
85 H 3 0.585826 0.414174
86 H 3 0.595793 0.404207
87 O 2 6.802196 -0.802196
88 H 3 0.584772 0.415228
89 H 3 0.614712 0.385288
90 O 2 6.828238 -0.828238
91 H 3 0.597760 0.402240
92 H 3 0.575841 0.424159
93 O 2 6.799806 -0.799806
94 H 3 0.594956 0.405044
95 H 3 0.614356 0.385644
96 O 2 6.880615 -0.880615
97 H 3 0.570822 0.429178
98 H 3 0.593791 0.406209
99 O 2 6.862041 -0.862041
100 H 3 0.573372 0.426628
101 H 3 0.572980 0.427020
102 O 2 6.716327 -0.716327
103 H 3 0.644191 0.355809
104 H 3 0.628768 0.371232
105 O 2 6.858519 -0.858519
106 H 3 0.585563 0.414437
107 O 2 6.859932 -0.859932
108 H 3 0.585605 0.414395
109 H 3 0.575734 0.424266
110 O 2 6.819606 -0.819606
111 H 3 0.621240 0.378760
112 H 3 0.587395 0.412605
113 O 2 6.799287 -0.799287
114 H 3 0.601722 0.398278
115 H 3 0.631983 0.368017
116 H 3 0.584341 0.415659
117 O 2 6.784675 -0.784675
118 H 3 0.599791 0.400209
119 H 3 0.603217 0.396783
120 O 2 6.769099 -0.769099
121 H 3 0.589394 0.410606
122 H 3 0.648837 0.351163
123 O 2 6.748839 -0.748839
124 H 3 0.559803 0.440197
125 H 3 0.605193 0.394807
126 O 2 6.711878 -0.711878
127 H 3 0.597521 0.402479
128 H 3 0.625706 0.374294
129 O 2 6.846025 -0.846025
130 H 3 0.618042 0.381958
131 H 3 0.566011 0.433989
132 O 2 6.758061 -0.758061
133 H 3 0.686736 0.313264
134 H 3 0.585422 0.414578
135 O 2 6.694818 -0.694818
136 H 3 0.688891 0.311109
137 H 3 0.602629 0.397371
138 O 2 6.706613 -0.706613
139 H 3 0.665678 0.334322
140 H 3 0.618074 0.381926
141 O 2 6.789185 -0.789185
142 H 3 0.585877 0.414123
143 H 3 0.591429 0.408571
144 O 2 6.831533 -0.831533
145 H 3 0.606166 0.393834
146 H 3 0.588262 0.411738
147 O 2 6.818962 -0.818962
148 H 3 0.598339 0.401661
149 H 3 0.586482 0.413518
150 O 2 6.805866 -0.805866
151 H 3 0.623589 0.376411
152 H 3 0.552390 0.447610
153 O 2 6.751969 -0.751969
154 H 3 0.605798 0.394202
155 H 3 0.613957 0.386043
156 O 2 6.844967 -0.844967
157 H 3 0.562690 0.437310
158 H 3 0.592377 0.407623
159 O 2 6.807630 -0.807630
160 H 3 0.579315 0.420685
161 H 3 0.608697 0.391303
162 O 2 6.787147 -0.787147
163 H 3 0.592313 0.407687
164 H 3 0.632851 0.367149
165 O 2 6.802682 -0.802682
166 H 3 0.600362 0.399638
167 H 3 0.599957 0.400043
168 O 2 6.786333 -0.786333
169 H 3 0.567235 0.432765
170 H 3 0.613718 0.386282
171 O 2 6.733174 -0.733174
172 H 3 0.601872 0.398128
173 H 3 0.680396 0.319604
174 O 2 6.782534 -0.782534
175 H 3 0.617298 0.382702
176 H 3 0.608032 0.391968
177 O 2 6.808692 -0.808692
178 H 3 0.596627 0.403373
179 H 3 0.587280 0.412720
180 O 2 6.780578 -0.780578
181 H 3 0.595236 0.404764
182 H 3 0.611397 0.388603
183 O 2 6.777532 -0.777532
184 H 3 0.599938 0.400062
185 H 3 0.596970 0.403030
186 O 2 6.879066 -0.879066
187 H 3 0.582099 0.417901
188 H 3 0.621375 0.378625
189 O 2 6.847122 -0.847122
190 H 3 0.673053 0.326947
191 H 3 0.597837 0.402163
192 O 2 6.822634 -0.822634
193 H 3 0.587021 0.412979
194 O 2 6.804794 -0.804794
195 H 3 0.631006 0.368994
196 H 3 0.594681 0.405319
197 O 2 6.782924 -0.782924
198 H 3 0.611988 0.388012
199 H 3 0.631614 0.368386
200 O 2 6.812491 -0.812491
201 H 3 0.599651 0.400349
202 H 3 0.586517 0.413483
203 O 2 6.835718 -0.835718
204 H 3 0.583873 0.416127
205 H 3 0.605445 0.394555
206 O 2 6.876144 -0.876144
207 H 3 0.565962 0.434038
208 H 3 0.560947 0.439053
209 O 2 6.707006 -0.707006
210 H 3 0.620323 0.379677
211 H 3 0.622067 0.377933
212 O 2 6.829965 -0.829965
213 H 3 0.595247 0.404753
214 H 3 0.573257 0.426743
215 O 2 6.674826 -0.674826
216 H 3 0.656130 0.343870
217 H 3 0.637647 0.362353
218 O 2 6.816675 -0.816675
219 H 3 0.629934 0.370066
220 H 3 0.552490 0.447510
221 O 2 6.832954 -0.832954
222 H 3 0.615465 0.384535
223 H 3 0.549416 0.450584
# Total charge 616.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 N 1 5.000 4.524 0.476
2 O 2 6.000 6.172 -0.172
3 O 2 6.000 6.180 -0.180
4 O 2 6.000 6.245 -0.245
5 N 1 5.000 4.525 0.475
6 O 2 6.000 6.181 -0.181
7 O 2 6.000 6.173 -0.173
8 O 2 6.000 6.515 -0.515
9 H 3 1.000 0.762 0.238
10 H 3 1.000 0.747 0.253
11 O 2 6.000 6.494 -0.494
12 H 3 1.000 0.747 0.253
13 H 3 1.000 0.751 0.249
14 O 2 6.000 6.517 -0.517
15 H 3 1.000 0.761 0.239
16 H 3 1.000 0.747 0.253
17 O 2 6.000 6.488 -0.488
18 H 3 1.000 0.744 0.256
19 H 3 1.000 0.747 0.253
20 O 2 6.000 6.516 -0.516
21 H 3 1.000 0.757 0.243
22 H 3 1.000 0.746 0.254
23 O 2 6.000 6.508 -0.508
24 H 3 1.000 0.748 0.252
25 H 3 1.000 0.754 0.246
26 O 2 6.000 6.495 -0.495
27 H 3 1.000 0.744 0.256
28 H 3 1.000 0.740 0.260
29 O 2 6.000 6.507 -0.507
30 H 3 1.000 0.739 0.261
31 H 3 1.000 0.745 0.255
32 O 2 6.000 6.471 -0.471
33 H 3 1.000 0.744 0.256
34 H 3 1.000 0.749 0.251
35 O 2 6.000 6.448 -0.448
36 H 3 1.000 0.733 0.267
37 H 3 1.000 0.724 0.276
38 O 2 6.000 6.496 -0.496
39 H 3 1.000 0.751 0.249
40 H 3 1.000 0.766 0.234
41 O 2 6.000 6.494 -0.494
42 H 3 1.000 0.744 0.256
43 H 3 1.000 0.737 0.263
44 H 3 1.000 0.745 0.255
45 O 2 6.000 6.484 -0.484
46 H 3 1.000 0.745 0.255
47 H 3 1.000 0.748 0.252
48 O 2 6.000 6.510 -0.510
49 H 3 1.000 0.757 0.243
50 H 3 1.000 0.758 0.242
51 O 2 6.000 6.485 -0.485
52 H 3 1.000 0.735 0.265
53 H 3 1.000 0.742 0.258
54 O 2 6.000 6.523 -0.523
55 H 3 1.000 0.745 0.255
56 H 3 1.000 0.750 0.250
57 O 2 6.000 6.484 -0.484
58 H 3 1.000 0.731 0.269
59 H 3 1.000 0.738 0.262
60 O 2 6.000 6.504 -0.504
61 H 3 1.000 0.745 0.255
62 H 3 1.000 0.757 0.243
63 O 2 6.000 6.487 -0.487
64 H 3 1.000 0.748 0.252
65 H 3 1.000 0.737 0.263
66 O 2 6.000 6.540 -0.540
67 H 3 1.000 0.753 0.247
68 H 3 1.000 0.741 0.259
69 O 2 6.000 6.469 -0.469
70 H 3 1.000 0.745 0.255
71 H 3 1.000 0.745 0.255
72 O 2 6.000 6.485 -0.485
73 H 3 1.000 0.753 0.247
74 H 3 1.000 0.745 0.255
75 O 2 6.000 6.545 -0.545
76 H 3 1.000 0.748 0.252
77 H 3 1.000 0.731 0.269
78 O 2 6.000 6.504 -0.504
79 H 3 1.000 0.752 0.248
80 H 3 1.000 0.759 0.241
81 O 2 6.000 6.496 -0.496
82 H 3 1.000 0.744 0.256
83 H 3 1.000 0.757 0.243
84 O 2 6.000 6.490 -0.490
85 H 3 1.000 0.745 0.255
86 H 3 1.000 0.742 0.258
87 O 2 6.000 6.501 -0.501
88 H 3 1.000 0.760 0.240
89 H 3 1.000 0.749 0.251
90 O 2 6.000 6.494 -0.494
91 H 3 1.000 0.762 0.238
92 H 3 1.000 0.754 0.246
93 O 2 6.000 6.512 -0.512
94 H 3 1.000 0.749 0.251
95 H 3 1.000 0.750 0.250
96 O 2 6.000 6.530 -0.530
97 H 3 1.000 0.754 0.246
98 H 3 1.000 0.762 0.238
99 O 2 6.000 6.526 -0.526
100 H 3 1.000 0.752 0.248
101 H 3 1.000 0.754 0.246
102 O 2 6.000 6.507 -0.507
103 H 3 1.000 0.753 0.247
104 H 3 1.000 0.754 0.246
105 O 2 6.000 6.538 -0.538
106 H 3 1.000 0.756 0.244
107 O 2 6.000 6.527 -0.527
108 H 3 1.000 0.752 0.248
109 H 3 1.000 0.756 0.244
110 O 2 6.000 6.530 -0.530
111 H 3 1.000 0.760 0.240
112 H 3 1.000 0.752 0.248
113 O 2 6.000 6.513 -0.513
114 H 3 1.000 0.754 0.246
115 H 3 1.000 0.758 0.242
116 H 3 1.000 0.754 0.246
117 O 2 6.000 6.494 -0.494
118 H 3 1.000 0.748 0.252
119 H 3 1.000 0.754 0.246
120 O 2 6.000 6.487 -0.487
121 H 3 1.000 0.756 0.244
122 H 3 1.000 0.732 0.268
123 O 2 6.000 6.517 -0.517
124 H 3 1.000 0.756 0.244
125 H 3 1.000 0.755 0.245
126 O 2 6.000 6.507 -0.507
127 H 3 1.000 0.746 0.254
128 H 3 1.000 0.743 0.257
129 O 2 6.000 6.502 -0.502
130 H 3 1.000 0.757 0.243
131 H 3 1.000 0.757 0.243
132 O 2 6.000 6.545 -0.545
133 H 3 1.000 0.738 0.262
134 H 3 1.000 0.757 0.243
135 O 2 6.000 6.510 -0.510
136 H 3 1.000 0.742 0.258
137 H 3 1.000 0.742 0.258
138 O 2 6.000 6.501 -0.501
139 H 3 1.000 0.733 0.267
140 H 3 1.000 0.765 0.235
141 O 2 6.000 6.491 -0.491
142 H 3 1.000 0.762 0.238
143 H 3 1.000 0.750 0.250
144 O 2 6.000 6.522 -0.522
145 H 3 1.000 0.750 0.250
146 H 3 1.000 0.755 0.245
147 O 2 6.000 6.488 -0.488
148 H 3 1.000 0.755 0.245
149 H 3 1.000 0.764 0.236
150 O 2 6.000 6.499 -0.499
151 H 3 1.000 0.730 0.270
152 H 3 1.000 0.752 0.248
153 O 2 6.000 6.513 -0.513
154 H 3 1.000 0.753 0.247
155 H 3 1.000 0.746 0.254
156 O 2 6.000 6.492 -0.492
157 H 3 1.000 0.752 0.248
158 H 3 1.000 0.758 0.242
159 O 2 6.000 6.485 -0.485
160 H 3 1.000 0.743 0.257
161 H 3 1.000 0.741 0.259
162 O 2 6.000 6.511 -0.511
163 H 3 1.000 0.735 0.265
164 H 3 1.000 0.753 0.247
165 O 2 6.000 6.525 -0.525
166 H 3 1.000 0.743 0.257
167 H 3 1.000 0.760 0.240
168 O 2 6.000 6.472 -0.472
169 H 3 1.000 0.744 0.256
170 H 3 1.000 0.729 0.271
171 O 2 6.000 6.520 -0.520
172 H 3 1.000 0.744 0.256
173 H 3 1.000 0.734 0.266
174 O 2 6.000 6.486 -0.486
175 H 3 1.000 0.750 0.250
176 H 3 1.000 0.762 0.238
177 O 2 6.000 6.492 -0.492
178 H 3 1.000 0.746 0.254
179 H 3 1.000 0.761 0.239
180 O 2 6.000 6.491 -0.491
181 H 3 1.000 0.757 0.243
182 H 3 1.000 0.748 0.252
183 O 2 6.000 6.470 -0.470
184 H 3 1.000 0.747 0.253
185 H 3 1.000 0.745 0.255
186 O 2 6.000 6.536 -0.536
187 H 3 1.000 0.750 0.250
188 H 3 1.000 0.762 0.238
189 O 2 6.000 6.538 -0.538
190 H 3 1.000 0.729 0.271
191 H 3 1.000 0.757 0.243
192 O 2 6.000 6.513 -0.513
193 H 3 1.000 0.754 0.246
194 O 2 6.000 6.507 -0.507
195 H 3 1.000 0.757 0.243
196 H 3 1.000 0.741 0.259
197 O 2 6.000 6.487 -0.487
198 H 3 1.000 0.748 0.252
199 H 3 1.000 0.757 0.243
200 O 2 6.000 6.497 -0.497
201 H 3 1.000 0.751 0.249
202 H 3 1.000 0.753 0.247
203 O 2 6.000 6.514 -0.514
204 H 3 1.000 0.768 0.232
205 H 3 1.000 0.746 0.254
206 O 2 6.000 6.511 -0.511
207 H 3 1.000 0.753 0.247
208 H 3 1.000 0.743 0.257
209 O 2 6.000 6.501 -0.501
210 H 3 1.000 0.735 0.265
211 H 3 1.000 0.736 0.264
212 O 2 6.000 6.500 -0.500
213 H 3 1.000 0.737 0.263
214 H 3 1.000 0.747 0.253
215 O 2 6.000 6.484 -0.484
216 H 3 1.000 0.729 0.271
217 H 3 1.000 0.739 0.261
218 O 2 6.000 6.493 -0.493
219 H 3 1.000 0.720 0.280
220 H 3 1.000 0.753 0.247
221 O 2 6.000 6.495 -0.495
222 H 3 1.000 0.742 0.258
223 H 3 1.000 0.752 0.248
Total Charge 0.000
!-----------------------------------------------------------------------------!
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998190 0.0000001810
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001809
Total charge density g-space grids: 0.0000001809
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1339.284627692954928
MD_ENERGIES| Initialization proceeding
******************************** GO CP2K GO! **********************************
INITIAL POTENTIAL ENERGY[hartree] = -0.133928462769E+04
INITIAL KINETIC ENERGY[hartree] = 0.315198655887E+00
INITIAL TEMPERATURE[K] = 299.344
INITIAL VOLUME[bohr^3] = 0.636456570504E+05
INITIAL CELL LNTHS[bohr] = 0.2545915E+02 0.2939771E+02 0.8503768E+02
INITIAL CELL ANGLS[deg] = 0.9000000E+02 0.9000000E+02 0.9000000E+02
******************************** GO CP2K GO! **********************************
-------------- next part --------------
TACC: Starting up job 8242055
TACC: Setting up parallel environment for MVAPICH2+mpispawn.
TACC: Starting parallel tasks...
DBCSR| Multiplication driver SMM
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Multiplication size stacks 3
DBCSR| Use subcommunicators T
DBCSR| Use MPI combined types F
DBCSR| Use MPI memory allocation T
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
**** **** ****** ** PROGRAM STARTED AT 2017-02-09 15:25:07.706
***** ** *** *** ** PROGRAM STARTED ON c453-902.stampede.tacc.utexas.
** **** ****** PROGRAM STARTED BY tg838439
***** ** ** ** ** PROGRAM PROCESS ID 130777
**** ** ******* ** PROGRAM STARTED IN /work/04544/tg838439/traj1.20170209_1
50201
CP2K| version string: CP2K version 2.5.1
CP2K| source code revision number: svn:13632
CP2K| is freely available from http://www.cp2k.org/
CP2K| Program compiled at Tue Sep 29 14:13:49 CDT 2015
CP2K| Program compiled on c560-901.stampede.tacc.utexas.edu
CP2K| Program compiled for Linux-x86-64-intel
CP2K| Input file name water_slab_N2O5_6A_from_surface_z45A_collision.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name GTH_BASIS_SETS
GLOBAL| Geminal file name BASIS_GEMINAL
GLOBAL| Potential file name GTH_POTENTIALS
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name water
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. SL
GLOBAL| Run type MD
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Global print level MEDIUM
GLOBAL| Total number of message passing processes 64
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 32815324 32815324 32815324 32815324
MEMORY| MemFree 27887184 27887184 28096004 28041864
MEMORY| Buffers 6568 2696 6568 4565
MEMORY| Cached 387296 212096 387296 256118
MEMORY| Slab 536140 517104 536140 523418
MEMORY| SReclaimable 15872 12872 15872 13804
MEMORY| MemLikelyFree 28296920 28296920 28324060 28316351
*** 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| Volume [angstrom^3]: 9431.313
CELL| Vector a [angstrom]: 13.472 0.000 0.000 |a| = 13.472
CELL| Vector b [angstrom]: 0.000 15.557 0.000 |b| = 15.557
CELL| Vector c [angstrom]: 0.000 0.000 45.000 |c| = 45.000
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| Numerically orthorhombic: YES
CELL_REF| Volume [angstrom^3]: 9431.313
CELL_REF| Vector a [angstrom 13.472 0.000 0.000 |a| = 13.472
CELL_REF| Vector b [angstrom 0.000 15.557 0.000 |b| = 15.557
CELL_REF| Vector c [angstrom 0.000 0.000 45.000 |c| = 45.000
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| Numerically orthorhombic: YES
CELL_TOP| Volume [angstrom^3]: 9431.313
CELL_TOP| Vector a [angstrom 13.472 0.000 0.000 |a| = 13.472
CELL_TOP| Vector b [angstrom 0.000 15.557 0.000 |b| = 15.557
CELL_TOP| Vector c [angstrom 0.000 0.000 45.000 |c| = 45.000
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| Numerically orthorhombic: YES
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
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** ... make the atoms dance **
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** Copyright (C) by CP2K Developers Group (2000 - 2014) **
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DFT| Spin restricted Kohn-Sham (RKS) calculation RKS
DFT| Multiplicity 1
DFT| Number of spin states 1
DFT| Charge 0
DFT| Self-interaction correction (SIC) NO
DFT| Cutoffs: density 1.000000E-10
DFT| gradient 1.000000E-10
DFT| tau 1.000000E-10
DFT| cutoff_smoothing_range 0.000000E+00
DFT| XC density smoothing NN10
DFT| XC derivatives SPLINE2_SMOOTH
FUNCTIONAL| ROUTINE=NEW
FUNCTIONAL| PBE:
FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
FUNCTIONAL| pp. 3865-3868, (1996){spin unpolarized}
vdW POTENTIAL| Pair Potential
vdW POTENTIAL| Potential Form: S. Grimme et al, JCP 132: 154104 (2010)
vdW POTENTIAL| Cutoff Radius [Bohr]: 28.35
vdW POTENTIAL| s6 Scaling Factor: 1.0000
vdW POTENTIAL| sr6 Scaling Factor: 1.2170
vdW POTENTIAL| s8 Scaling Factor: 0.7220
vdW POTENTIAL| Cutoff for CN calculation: 0.1000E-05
QS| Method: GPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 4
QS| Density cutoff [a.u.]: 160.0
QS| Multi grid cutoff [a.u.]: 1) grid level 160.0
QS| 2) grid level 53.3
QS| 3) grid level 17.8
QS| 4) grid level 5.9
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
ATOMIC KIND INFORMATION
1. Atomic kind: N Number of atoms: 2
Orbital Basis Set TZV2P-GTH
Number of orbital shell sets: 2
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 7.622745 0.321703
2.797061 0.161118
0.990977 -0.264934
0.341731 -0.199987
0.111682 -0.023066
1 2 3s 7.622745 0.000000
2.797061 0.000000
0.990977 0.000000
0.341731 0.318547
0.111682 0.000000
1 3 4s 7.622745 0.000000
2.797061 0.000000
0.990977 0.000000
0.341731 0.000000
0.111682 0.137689
1 4 3px 7.622745 -1.014025
2.797061 -0.927144
0.990977 -0.514975
0.341731 -0.158623
0.111682 -0.021774
1 4 3py 7.622745 -1.014025
2.797061 -0.927144
0.990977 -0.514975
0.341731 -0.158623
0.111682 -0.021774
1 4 3pz 7.622745 -1.014025
2.797061 -0.927144
0.990977 -0.514975
0.341731 -0.158623
0.111682 -0.021774
1 5 4px 7.622745 0.000000
2.797061 0.000000
0.990977 0.000000
0.341731 0.372431
0.111682 0.000000
1 5 4py 7.622745 0.000000
2.797061 0.000000
0.990977 0.000000
0.341731 0.372431
0.111682 0.000000
1 5 4pz 7.622745 0.000000
2.797061 0.000000
0.990977 0.000000
0.341731 0.372431
0.111682 0.000000
1 6 5px 7.622745 0.000000
2.797061 0.000000
0.990977 0.000000
0.341731 0.000000
0.111682 0.092028
1 6 5py 7.622745 0.000000
2.797061 0.000000
0.990977 0.000000
0.341731 0.000000
0.111682 0.092028
1 6 5pz 7.622745 0.000000
2.797061 0.000000
0.990977 0.000000
0.341731 0.000000
0.111682 0.092028
2 1 3dx2 1.654000 3.970513
0.469000 0.000000
2 1 3dxy 1.654000 6.877130
0.469000 0.000000
2 1 3dxz 1.654000 6.877130
0.469000 0.000000
2 1 3dy2 1.654000 3.970513
0.469000 0.000000
2 1 3dyz 1.654000 6.877130
0.469000 0.000000
2 1 3dz2 1.654000 3.970513
0.469000 0.000000
2 2 4dx2 1.654000 0.000000
0.469000 0.437484
2 2 4dxy 1.654000 0.000000
0.469000 0.757744
2 2 4dxz 1.654000 0.000000
0.469000 0.757744
2 2 4dy2 1.654000 0.000000
0.469000 0.437484
2 2 4dyz 1.654000 0.000000
0.469000 0.757744
2 2 4dz2 1.654000 0.000000
0.469000 0.437484
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: 6.208322
Electronic configuration (s p d ...): 2 3
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.283791 -12.415226 1.868096
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.255405 13.630263
1 0.245495
2. Atomic kind: O Number of atoms: 77
Orbital Basis Set TZV2P-GTH
Number of orbital shell sets: 2
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 10.267442 0.404544
3.748050 0.199889
1.330834 -0.336302
0.455680 -0.246356
0.146292 -0.028287
1 2 3s 10.267442 0.000000
3.748050 0.000000
1.330834 0.000000
0.455680 0.395280
0.146292 0.000000
1 3 4s 10.267442 0.000000
3.748050 0.000000
1.330834 0.000000
0.455680 0.000000
0.146292 0.168588
1 4 3px 10.267442 -1.561025
3.748050 -1.394275
1.330834 -0.754014
0.455680 -0.224400
0.146292 -0.029841
1 4 3py 10.267442 -1.561025
3.748050 -1.394275
1.330834 -0.754014
0.455680 -0.224400
0.146292 -0.029841
1 4 3pz 10.267442 -1.561025
3.748050 -1.394275
1.330834 -0.754014
0.455680 -0.224400
0.146292 -0.029841
1 5 4px 10.267442 0.000000
3.748050 0.000000
1.330834 0.000000
0.455680 0.533661
0.146292 0.000000
1 5 4py 10.267442 0.000000
3.748050 0.000000
1.330834 0.000000
0.455680 0.533661
0.146292 0.000000
1 5 4pz 10.267442 0.000000
3.748050 0.000000
1.330834 0.000000
0.455680 0.533661
0.146292 0.000000
1 6 5px 10.267442 0.000000
3.748050 0.000000
1.330834 0.000000
0.455680 0.000000
0.146292 0.128963
1 6 5py 10.267442 0.000000
3.748050 0.000000
1.330834 0.000000
0.455680 0.000000
0.146292 0.128963
1 6 5pz 10.267442 0.000000
3.748050 0.000000
1.330834 0.000000
0.455680 0.000000
0.146292 0.128963
2 1 3dx2 2.314000 7.145709
0.645000 0.000000
2 1 3dxy 2.314000 12.376731
0.645000 0.000000
2 1 3dxz 2.314000 12.376731
0.645000 0.000000
2 1 3dy2 2.314000 7.145709
0.645000 0.000000
2 1 3dyz 2.314000 12.376731
0.645000 0.000000
2 1 3dz2 2.314000 7.145709
0.645000 0.000000
2 2 4dx2 2.314000 0.000000
0.645000 0.764080
2 2 4dxy 2.314000 0.000000
0.645000 1.323426
2 2 4dxz 2.314000 0.000000
0.645000 1.323426
2 2 4dy2 2.314000 0.000000
0.645000 0.764080
2 2 4dyz 2.314000 0.000000
0.645000 1.323426
2 2 4dz2 2.314000 0.000000
0.645000 0.764080
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
3. Atomic kind: H Number of atoms: 144
Orbital Basis Set TZV2P-GTH
Number of orbital shell sets: 2
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 1s 10.882724 -0.071340
3.096875 -0.104410
0.987452 -0.135375
0.345069 -0.133923
0.149269 -0.073092
1 2 2s 10.882724 0.000000
3.096875 0.000000
0.987452 0.000000
0.345069 0.320878
0.149269 0.000000
1 3 3s 10.882724 0.000000
3.096875 0.000000
0.987452 0.000000
0.345069 0.000000
0.149269 0.171154
2 1 2px 1.407000 2.184277
0.388000 0.000000
2 1 2py 1.407000 2.184277
0.388000 0.000000
2 1 2pz 1.407000 2.184277
0.388000 0.000000
2 2 3px 1.407000 0.000000
0.388000 0.436495
2 2 3py 1.407000 0.000000
0.388000 0.436495
2 2 3pz 1.407000 0.000000
0.388000 0.436495
Potential information for GTH-PBE-q1
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: 12.500000
Electronic configuration (s p d ...): 1
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.200000 -4.178900 0.724463
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 3
- Atoms: 223
- Shell sets: 446
- Shells: 1352
- Primitive Cartesian functions: 1561
- Cartesian basis functions: 3192
- Spherical basis functions: 3034
Maximum angular momentum of- Orbital basis functions: 2
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 0
MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom
Atom Kind Element X Y Z Z(eff) Mass
1 1 N 7 -19.317260 -5.454080 11.996970 5.00 14.0067
2 2 O 8 -20.190990 -4.825770 11.466250 6.00 15.9994
3 2 O 8 -19.251930 -6.548670 12.479720 6.00 15.9994
4 2 O 8 -18.051260 -4.552420 12.105280 6.00 15.9994
5 1 N 7 -16.691860 -5.287400 12.291490 5.00 14.0067
6 2 O 8 -16.627980 -6.423410 11.915720 6.00 15.9994
7 2 O 8 -15.898220 -4.515540 12.754550 6.00 15.9994
8 2 O 8 -26.566797 5.885766 -4.325634 6.00 15.9994
9 3 H 1 -26.158273 6.043929 -3.435499 1.00 2.0000
10 3 H 1 -26.611093 6.760476 -4.676844 1.00 2.0000
11 2 O 8 -9.468377 -11.270550 0.584346 6.00 15.9994
12 3 H 1 -10.380793 -11.077813 0.081767 1.00 2.0000
13 3 H 1 -8.866036 -10.622268 0.238165 1.00 2.0000
14 2 O 8 -8.515451 -10.716151 -3.124136 6.00 15.9994
15 3 H 1 -8.871918 -9.979485 -2.588685 1.00 2.0000
16 3 H 1 -8.380633 -11.457102 -2.382064 1.00 2.0000
17 2 O 8 -15.407322 -9.706175 1.152142 6.00 15.9994
18 3 H 1 -15.919904 -9.502920 0.300948 1.00 2.0000
19 3 H 1 -15.479816 -10.654609 1.318487 1.00 2.0000
20 2 O 8 -18.657623 -5.954755 -2.906634 6.00 15.9994
21 3 H 1 -18.715786 -6.841698 -2.495810 1.00 2.0000
22 3 H 1 -18.292159 -5.343766 -2.163856 1.00 2.0000
23 2 O 8 -25.874532 -3.300482 -0.518665 6.00 15.9994
24 3 H 1 -26.443879 -2.645222 -1.028018 1.00 2.0000
25 3 H 1 -25.048064 -3.565552 -1.000270 1.00 2.0000
26 2 O 8 -22.004939 -2.394582 -2.702908 6.00 15.9994
27 3 H 1 -22.646176 -3.086506 -2.375252 1.00 2.0000
28 3 H 1 -22.411575 -1.495636 -2.610173 1.00 2.0000
29 2 O 8 -21.674779 2.782972 -1.222029 6.00 15.9994
30 3 H 1 -23.495427 0.179908 0.934808 1.00 2.0000
31 3 H 1 -20.754022 2.413233 -1.036063 1.00 2.0000
32 2 O 8 -15.563999 -10.587243 -3.389380 6.00 15.9994
33 3 H 1 -15.439484 -11.500275 -3.083774 1.00 2.0000
34 3 H 1 -14.670989 -10.314392 -3.695421 1.00 2.0000
35 2 O 8 -17.706802 -10.778740 -5.423265 6.00 15.9994
36 3 H 1 -16.831766 -10.692388 -4.960214 1.00 2.0000
37 3 H 1 -17.500550 -10.795254 -6.319638 1.00 2.0000
38 2 O 8 -18.858603 -8.475688 -1.800109 6.00 15.9994
39 3 H 1 -19.051286 -9.008189 -2.658335 1.00 2.0000
40 3 H 1 -19.404077 -8.869064 -1.134524 1.00 2.0000
41 2 O 8 -20.894408 -6.579352 -4.602279 6.00 15.9994
42 3 H 1 -20.681870 -7.528857 -4.572102 1.00 2.0000
43 3 H 1 -24.700569 -10.987772 -4.682408 1.00 2.0000
44 3 H 1 -20.123229 -6.279792 -4.080849 1.00 2.0000
45 2 O 8 -23.201780 -6.377694 -3.271665 6.00 15.9994
46 3 H 1 -23.876723 -6.186120 -3.916763 1.00 2.0000
47 3 H 1 -22.317574 -6.405702 -3.801122 1.00 2.0000
48 2 O 8 -24.221224 -11.797515 -4.388924 6.00 15.9994
49 3 H 1 -17.368477 -3.492455 -0.943834 1.00 2.0000
50 3 H 1 -23.447534 -11.427342 -3.904331 1.00 2.0000
51 2 O 8 -18.073531 -0.792565 -2.310338 6.00 15.9994
52 3 H 1 -18.728938 -1.465594 -2.611348 1.00 2.0000
53 3 H 1 -18.508357 0.060532 -2.008636 1.00 2.0000
54 2 O 8 -16.797841 0.709889 -4.703266 6.00 15.9994
55 3 H 1 -16.899250 0.114493 -3.912154 1.00 2.0000
56 3 H 1 -17.656753 1.189617 -4.657401 1.00 2.0000
57 2 O 8 -21.482986 -13.917292 -5.277215 6.00 15.9994
58 3 H 1 -22.136925 -13.238744 -5.030117 1.00 2.0000
59 3 H 1 -21.647726 -14.611729 -4.625745 1.00 2.0000
60 2 O 8 -19.677349 -9.326342 -4.258990 6.00 15.9994
61 3 H 1 -20.340685 -9.992412 -3.856958 1.00 2.0000
62 3 H 1 -18.972774 -9.829239 -4.677509 1.00 2.0000
63 2 O 8 -19.089924 -13.830752 -1.653956 6.00 15.9994
64 3 H 1 -18.814470 -13.259645 -0.879613 1.00 2.0000
65 3 H 1 -19.024421 -13.119411 -2.379935 1.00 2.0000
66 2 O 8 -9.428566 -15.031955 -2.722401 6.00 15.9994
67 3 H 1 -8.901382 -14.306282 -2.318582 1.00 2.0000
68 3 H 1 -10.377049 -14.646092 -2.879623 1.00 2.0000
69 2 O 8 -13.895594 -7.297004 -1.388427 6.00 15.9994
70 3 H 1 -13.936919 -6.509339 -1.923312 1.00 2.0000
71 3 H 1 -14.748502 -7.794839 -1.462674 1.00 2.0000
72 2 O 8 -17.966888 -4.239045 -0.879390 6.00 15.9994
73 3 H 1 -19.567288 -3.431965 -0.544106 1.00 2.0000
74 3 H 1 -17.807612 -4.685849 0.001510 1.00 2.0000
75 2 O 8 -19.624155 -2.328222 -4.075912 6.00 15.9994
76 3 H 1 -20.573860 -2.399433 -3.675120 1.00 2.0000
77 3 H 1 -19.743270 -2.380261 -5.030232 1.00 2.0000
78 2 O 8 -15.002983 2.083462 -3.065194 6.00 15.9994
79 3 H 1 -15.540876 1.655779 -3.769307 1.00 2.0000
80 3 H 1 -14.075486 1.886847 -3.154348 1.00 2.0000
81 2 O 8 -18.223527 -5.241135 1.642568 6.00 15.9994
82 3 H 1 -17.360065 -5.223620 2.196571 1.00 2.0000
83 3 H 1 -18.737953 -4.554903 2.060801 1.00 2.0000
84 2 O 8 -22.646206 -10.794753 3.331511 6.00 15.9994
85 3 H 1 -22.893050 -10.889629 2.344531 1.00 2.0000
86 3 H 1 -22.344034 -9.826444 3.419465 1.00 2.0000
87 2 O 8 -23.714704 -4.404961 -1.556718 6.00 15.9994
88 3 H 1 -23.473307 -5.108142 -2.176332 1.00 2.0000
89 3 H 1 -23.409404 -4.706244 -0.637705 1.00 2.0000
90 2 O 8 -13.771982 -5.449281 0.637008 6.00 15.9994
91 3 H 1 -17.183103 -8.762858 -1.601220 1.00 2.0000
92 3 H 1 -13.472219 -4.682816 0.140979 1.00 2.0000
93 2 O 8 -21.880436 -1.686751 3.348032 6.00 15.9994
94 3 H 1 -22.184305 -1.109689 2.591359 1.00 2.0000
95 3 H 1 -22.627295 -2.351101 3.406321 1.00 2.0000
96 2 O 8 -20.540597 1.537957 1.959986 6.00 15.9994
97 3 H 1 -20.927105 2.029535 2.847357 1.00 2.0000
98 3 H 1 -19.270027 0.589953 2.523492 1.00 2.0000
99 2 O 8 -20.326170 5.963779 0.218818 6.00 15.9994
100 3 H 1 -19.983560 6.667843 0.825409 1.00 2.0000
101 3 H 1 -19.835202 5.122233 0.405881 1.00 2.0000
102 2 O 8 -16.132213 -1.186959 1.600520 6.00 15.9994
103 3 H 1 -16.900188 -0.669734 1.853686 1.00 2.0000
104 3 H 1 -15.786008 -1.568446 2.426499 1.00 2.0000
105 2 O 8 -16.192760 -8.849836 -1.493114 6.00 15.9994
106 3 H 1 -15.894972 -9.537712 -2.228412 1.00 2.0000
107 2 O 8 -18.991261 -12.101906 0.816505 6.00 15.9994
108 3 H 1 -18.076233 -12.044519 1.165194 1.00 2.0000
109 3 H 1 -19.537269 -12.761394 1.332216 1.00 2.0000
110 2 O 8 -19.017293 -13.002493 -4.487816 6.00 15.9994
111 3 H 1 -18.779227 -12.153080 -4.875275 1.00 2.0000
112 3 H 1 -19.914257 -13.300164 -4.846476 1.00 2.0000
113 2 O 8 -13.846862 -4.814880 -2.803914 6.00 15.9994
114 3 H 1 -13.860347 -3.836424 -2.790102 1.00 2.0000
115 3 H 1 -14.748879 -5.055615 -3.226935 1.00 2.0000
116 3 H 1 -22.069708 3.078929 -0.381905 1.00 2.0000
117 2 O 8 -19.511457 -2.744666 2.375729 6.00 15.9994
118 3 H 1 -20.402986 -2.718301 2.797179 1.00 2.0000
119 3 H 1 -19.747674 -2.678196 1.447195 1.00 2.0000
120 2 O 8 -22.480097 0.004721 0.938894 6.00 15.9994
121 3 H 1 -21.269751 1.045936 1.458934 1.00 2.0000
122 3 H 1 -22.187954 -0.377403 0.081361 1.00 2.0000
123 2 O 8 -15.755094 -5.007273 2.467645 6.00 15.9994
124 3 H 1 -16.136059 -1.679623 0.123637 1.00 2.0000
125 3 H 1 -15.118985 -5.245440 1.752973 1.00 2.0000
126 2 O 8 -18.857446 2.650958 5.234485 6.00 15.9994
127 3 H 1 -18.074428 2.498889 4.619720 1.00 2.0000
128 3 H 1 -15.280924 -4.285893 2.897510 1.00 2.0000
129 2 O 8 -12.717663 -13.621686 -0.636682 6.00 15.9994
130 3 H 1 -13.680469 -13.707198 -0.454507 1.00 2.0000
131 3 H 1 -12.494374 -12.679151 -0.361702 1.00 2.0000
132 2 O 8 -12.428020 -6.395508 -4.415771 6.00 15.9994
133 3 H 1 -12.829547 -6.380702 -5.304294 1.00 2.0000
134 3 H 1 -12.928783 -5.727527 -3.849016 1.00 2.0000
135 2 O 8 -16.039597 -5.763793 -3.963596 6.00 15.9994
136 3 H 1 -16.205472 -5.004378 -4.461053 1.00 2.0000
137 3 H 1 -16.951564 -5.873893 -3.468604 1.00 2.0000
138 2 O 8 -13.291901 -0.490104 -4.449387 6.00 15.9994
139 3 H 1 -14.153992 -0.118816 -4.774740 1.00 2.0000
140 3 H 1 -12.898323 0.313194 -4.217093 1.00 2.0000
141 2 O 8 -12.251318 -9.304754 -1.895463 6.00 15.9994
142 3 H 1 -11.334116 -9.069043 -1.691476 1.00 2.0000
143 3 H 1 -12.777418 -8.459122 -1.912379 1.00 2.0000
144 2 O 8 -12.538787 -2.214523 2.040255 6.00 15.9994
145 3 H 1 -12.369178 -2.613381 1.099113 1.00 2.0000
146 3 H 1 -12.248015 -1.271585 2.003711 1.00 2.0000
147 2 O 8 -14.068003 -2.123963 -2.243486 6.00 15.9994
148 3 H 1 -13.813298 -1.495347 -2.930916 1.00 2.0000
149 3 H 1 -14.959036 -1.985449 -1.911796 1.00 2.0000
150 2 O 8 -14.775496 -2.407665 3.641523 6.00 15.9994
151 3 H 1 -14.905539 -1.632921 4.239437 1.00 2.0000
152 3 H 1 -13.931729 -2.312820 3.181967 1.00 2.0000
153 2 O 8 -25.206690 -11.476252 4.458583 6.00 15.9994
154 3 H 1 -24.285875 -11.317999 4.156750 1.00 2.0000
155 3 H 1 -25.709107 -11.068033 3.752467 1.00 2.0000
156 2 O 8 -19.301988 -7.789603 2.042123 6.00 15.9994
157 3 H 1 -18.496147 -8.177613 2.490654 1.00 2.0000
158 3 H 1 -19.089680 -6.889051 1.801584 1.00 2.0000
159 2 O 8 -21.831161 -8.058387 3.045820 6.00 15.9994
160 3 H 1 -20.853247 -7.907769 2.832747 1.00 2.0000
161 3 H 1 -22.250421 -7.388211 3.604301 1.00 2.0000
162 2 O 8 -20.434261 -3.043875 -0.310618 6.00 15.9994
163 3 H 1 -21.489035 -4.434524 0.508345 1.00 2.0000
164 3 H 1 -20.836437 -2.644857 -1.072504 1.00 2.0000
165 2 O 8 -18.573340 -0.072650 2.760800 6.00 15.9994
166 3 H 1 -19.083061 -0.963371 2.750164 1.00 2.0000
167 3 H 1 -15.812579 2.542741 1.038339 1.00 2.0000
168 2 O 8 -15.530893 1.766859 -0.377216 6.00 15.9994
169 3 H 1 -15.503136 1.905309 -1.364685 1.00 2.0000
170 3 H 1 -15.655849 0.809544 -0.185183 1.00 2.0000
171 2 O 8 -14.409749 0.536390 4.679163 6.00 15.9994
172 3 H 1 -13.536822 0.952036 4.246160 1.00 2.0000
173 3 H 1 -14.279840 1.028143 5.522151 1.00 2.0000
174 2 O 8 -11.645959 0.365713 1.489198 6.00 15.9994
175 3 H 1 -12.221505 0.848396 0.832955 1.00 2.0000
176 3 H 1 -11.871981 0.835631 2.304797 1.00 2.0000
177 2 O 8 -21.196535 2.693631 4.145587 6.00 15.9994
178 3 H 1 -21.617510 3.610657 3.884948 1.00 2.0000
179 3 H 1 -20.374241 2.850574 4.612551 1.00 2.0000
180 2 O 8 -12.872565 -9.732182 1.978547 6.00 15.9994
181 3 H 1 -12.575848 -8.821493 2.008513 1.00 2.0000
182 3 H 1 -13.813360 -9.530351 1.661305 1.00 2.0000
183 2 O 8 -10.349500 -3.790132 3.010216 6.00 15.9994
184 3 H 1 -9.775833 -3.895205 2.234065 1.00 2.0000
185 3 H 1 -11.185013 -3.442374 2.611073 1.00 2.0000
186 2 O 8 -16.276429 -1.940542 -0.869248 6.00 15.9994
187 3 H 1 -13.809971 -6.176607 -0.037799 1.00 2.0000
188 3 H 1 -17.113336 -1.434139 -1.253808 1.00 2.0000
189 2 O 8 -16.193239 3.171433 1.736967 6.00 15.9994
190 3 H 1 -18.897790 1.772168 5.702941 1.00 2.0000
191 3 H 1 -16.256299 2.561079 2.543264 1.00 2.0000
192 2 O 8 -22.380535 -4.879305 0.844050 6.00 15.9994
193 3 H 1 -22.417352 -5.842135 0.700576 1.00 2.0000
194 2 O 8 -25.304787 1.372816 3.871868 6.00 15.9994
195 3 H 1 -25.135555 2.356491 3.936286 1.00 2.0000
196 3 H 1 -24.602092 0.972833 4.561711 1.00 2.0000
197 2 O 8 -16.807799 1.544227 3.792630 6.00 15.9994
198 3 H 1 -17.350683 0.722039 3.517363 1.00 2.0000
199 3 H 1 -16.110488 1.221447 4.364994 1.00 2.0000
200 2 O 8 -11.970991 -7.078546 2.092407 6.00 15.9994
201 3 H 1 -12.527926 -6.347959 1.724283 1.00 2.0000
202 3 H 1 -11.397552 -6.689802 2.819160 1.00 2.0000
203 2 O 8 -23.102235 -7.610124 0.807482 6.00 15.9994
204 3 H 1 -22.770015 -7.909488 1.647301 1.00 2.0000
205 3 H 1 -24.112868 -7.381948 1.074874 1.00 2.0000
206 2 O 8 -12.147379 -13.823098 -3.277745 6.00 15.9994
207 3 H 1 -12.271951 -13.831658 -2.261772 1.00 2.0000
208 3 H 1 -11.836342 -12.855485 -3.567627 1.00 2.0000
209 2 O 8 -23.137640 0.614020 5.152014 6.00 15.9994
210 3 H 1 -22.699821 1.479447 4.900930 1.00 2.0000
211 3 H 1 -22.619008 -0.138851 4.781627 1.00 2.0000
212 2 O 8 -9.706923 -8.713400 -1.675297 6.00 15.9994
213 3 H 1 -9.537835 -7.840829 -2.248215 1.00 2.0000
214 3 H 1 -9.568580 -8.468381 -0.694682 1.00 2.0000
215 2 O 8 -17.078435 6.913749 3.148262 6.00 15.9994
216 3 H 1 -16.597300 7.570803 3.665547 1.00 2.0000
217 3 H 1 -16.516880 6.913325 2.300982 1.00 2.0000
218 2 O 8 -10.429598 -6.118336 4.133162 6.00 15.9994
219 3 H 1 -10.976353 -6.244853 4.915371 1.00 2.0000
220 3 H 1 -10.371174 -5.179569 3.833850 1.00 2.0000
221 2 O 8 -12.000043 -11.150965 0.013566 6.00 15.9994
222 3 H 1 -12.328514 -10.664902 -0.857592 1.00 2.0000
223 3 H 1 -12.321550 -10.613832 0.835245 1.00 2.0000
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 50
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-07
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
--------------------------------------------------------
Outer loop SCF in use
No variables optimised in outer loop
eps_scf 1.00E-07
max_scf 50
No outer loop optimization
step_size 5.00E-01
PW_GRID: Information for grid number 1
PW_GRID: Grid distributed over 64 processors
PW_GRID: Real space group dimensions 64 1
PW_GRID: the grid is blocked: NO
PW_GRID: Cutoff [a.u.] 320.0
PW_GRID: spherical cutoff: NO
PW_GRID: Bounds 1 -108 107 Points: 216
PW_GRID: Bounds 2 -120 119 Points: 240
PW_GRID: Bounds 3 -360 359 Points: 720
PW_GRID: Volume element (a.u.^3) 0.1705E-02 Volume (a.u.^3) 63645.6571
PW_GRID: Grid span FULLSPACE
PW_GRID: Distribution Average Max Min
PW_GRID: G-Vectors 583200.0 583200 583200
PW_GRID: G-Rays 2700.0 2700 2700
PW_GRID: Real Space Points 583200.0 691200 518400
PW_GRID: Information for grid number 2
PW_GRID: Grid distributed over 64 processors
PW_GRID: Real space group dimensions 64 1
PW_GRID: the grid is blocked: NO
PW_GRID: Cutoff [a.u.] 160.0
PW_GRID: spherical cutoff: NO
PW_GRID: Bounds 1 -75 74 Points: 150
PW_GRID: Bounds 2 -90 89 Points: 180
PW_GRID: Bounds 3 -243 242 Points: 486
PW_GRID: Volume element (a.u.^3) 0.4850E-02 Volume (a.u.^3) 63645.6571
PW_GRID: Grid span FULLSPACE
PW_GRID: Distribution Average Max Min
PW_GRID: G-Vectors 205031.2 212700 201750
PW_GRID: G-Rays 1366.9 1418 1345
PW_GRID: Real Space Points 205031.2 262440 174960
PW_GRID: Information for grid number 3
PW_GRID: Grid distributed over 64 processors
PW_GRID: Real space group dimensions 64 1
PW_GRID: the grid is blocked: NO
PW_GRID: Cutoff [a.u.] 53.3
PW_GRID: spherical cutoff: NO
PW_GRID: Bounds 1 -45 44 Points: 90
PW_GRID: Bounds 2 -50 49 Points: 100
PW_GRID: Bounds 3 -144 143 Points: 288
PW_GRID: Volume element (a.u.^3) 0.2455E-01 Volume (a.u.^3) 63645.6571
PW_GRID: Grid span FULLSPACE
PW_GRID: Distribution Average Max Min
PW_GRID: G-Vectors 40500.0 41580 39690
PW_GRID: G-Rays 450.0 462 441
PW_GRID: Real Space Points 40500.0 57600 28800
PW_GRID: Information for grid number 4
PW_GRID: Grid distributed over 64 processors
PW_GRID: Real space group dimensions 64 1
PW_GRID: the grid is blocked: NO
PW_GRID: Cutoff [a.u.] 17.8
PW_GRID: spherical cutoff: NO
PW_GRID: Bounds 1 -27 26 Points: 54
PW_GRID: Bounds 2 -30 29 Points: 60
PW_GRID: Bounds 3 -81 80 Points: 162
PW_GRID: Volume element (a.u.^3) 0.1213 Volume (a.u.^3) 63645.6571
PW_GRID: Grid span FULLSPACE
PW_GRID: Distribution Average Max Min
PW_GRID: G-Vectors 8201.2 8694 7668
PW_GRID: G-Rays 151.9 161 142
PW_GRID: Real Space Points 8201.2 9720 0
PW_GRID: Information for grid number 5
PW_GRID: Grid distributed over 64 processors
PW_GRID: Real space group dimensions 64 1
PW_GRID: the grid is blocked: NO
PW_GRID: Cutoff [a.u.] 5.9
PW_GRID: spherical cutoff: NO
PW_GRID: Bounds 1 -13 13 Points: 27
PW_GRID: Bounds 2 -18 17 Points: 36
PW_GRID: Bounds 3 -48 47 Points: 96
PW_GRID: Volume element (a.u.^3) 0.6821 Volume (a.u.^3) 63645.6571
PW_GRID: Grid span FULLSPACE
PW_GRID: Distribution Average Max Min
PW_GRID: G-Vectors 1458.0 1593 1323
PW_GRID: G-Rays 54.0 59 49
PW_GRID: Real Space Points 1458.0 3456 0
RS_GRID: Information for grid number 2
RS_GRID: Bounds 1 -75 74 Points: 150
RS_GRID: Bounds 2 -90 89 Points: 180
RS_GRID: Bounds 3 -243 242 Points: 486
RS_GRID: Real space distribution over 4 groups
RS_GRID: Real space distribution along direction 2
RS_GRID: Border size 27
RS_GRID: Real space distribution over 16 groups
RS_GRID: Real space distribution along direction 3
RS_GRID: Border size 27
RS_GRID: Distribution Average Max Min
RS_GRID: Planes 99.0 99 99
RS_GRID: Distribution Average Max Min
RS_GRID: Planes 84.4 85 84
RS_GRID: Information for grid number 3
RS_GRID: Bounds 1 -45 44 Points: 90
RS_GRID: Bounds 2 -50 49 Points: 100
RS_GRID: Bounds 3 -144 143 Points: 288
RS_GRID: Real space distribution over 4 groups
RS_GRID: Real space distribution along direction 2
RS_GRID: Border size 27
RS_GRID: Real space distribution over 16 groups
RS_GRID: Real space distribution along direction 3
RS_GRID: Border size 27
RS_GRID: Distribution Average Max Min
RS_GRID: Planes 79.0 79 79
RS_GRID: Distribution Average Max Min
RS_GRID: Planes 72.0 72 72
RS_GRID: Information for grid number 4
RS_GRID: Bounds 1 -27 26 Points: 54
RS_GRID: Bounds 2 -30 29 Points: 60
RS_GRID: Bounds 3 -81 80 Points: 162
RS_GRID: Real space fully replicated
RS_GRID: Group size 1
RS_GRID: Information for grid number 5
RS_GRID: Bounds 1 -13 13 Points: 27
RS_GRID: Bounds 2 -18 17 Points: 36
RS_GRID: Bounds 3 -48 47 Points: 96
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 28 -1
1 27 -1
2 29 -1
3 28 -1
4 28 -1
5 28 -1
6 27 -1
7 28 -1
Sum 223 -1
DISTRIBUTION OF THE PARTICLES (COLUMNS)
Process col Number of particles Number of matrix columns
0 28 -1
1 27 -1
2 29 -1
3 28 -1
4 28 -1
5 28 -1
6 27 -1
7 28 -1
Sum 223 -1
MD| Molecular Dynamics Protocol
MD| Ensemble Type NVE
MD| Number of Time Steps 50000
MD| Time Step [fs] 0.50
MD| Temperature [K] 300.00
MD| Temperature tolerance [K] 0.00
MD| Print MD information every 1 step(s)
MD| File type Print frequency[steps] File names
MD| Coordinates 1 water-pos-1.xyz
MD| Velocities 1 water-vel-1.xyz
MD| Energies 1 water-1.ener
MD| Dump 20 water-1.restart
ROT| Rotational Analysis Info
ROT| Principal axes and moments of inertia in atomic units:
ROT| 1 2 3
ROT| EIGENVALUES 0.333392366E+09 0.473188005E+09 0.491315243E+09
ROT| X 0.376526826 -0.673919443 -0.635657246
ROT| Y -0.869031069 -0.019223038 -0.494383936
ROT| Z -0.320955683 -0.738554710 0.592894923
ROT| Numer of Rotovibrational vectors: 6
Calculation of degrees of freedom
Number of atoms: 223
Number of Intramolecular constraints: 0
Number of Intermolecular constraints: 0
Invariants(translation + rotations): 4
Degrees of freedom: 665
Restraints Information
Number of Intramolecular restraints: 0
Number of Intermolecular restraints: 0
************************** Velocities initialization **************************
Initial Temperature 298.35 K
COM velocity: -0.000020451803 -0.000014845920 -0.000010029888
*******************************************************************************
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 33914
Total number of matrix elements: 6332759
Average number of particle pairs: 530
Maximum number of particle pairs: 621
Average number of matrix element: 98950
Maximum number of matrix elements: 110514
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 22761
Percentage non-zero blocks: 91.13
Average number of blocks per CPU: 356
Maximum number of blocks per CPU: 421
Average number of matrix elements per CPU: 64546
Maximum number of matrix elements per CPU: 72604
Number of electrons: 616
Number of occupied orbitals: 308
Number of molecular orbitals: 308
Number of orbital functions: 3034
Number of independent orbital functions: 3034
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: N
Electronic structure
Total number of core electrons 2.00
Total number of valence electrons 5.00
Total number of electrons 7.00
Multiplicity not specified
S [ 2.00] 2.00
P 3.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 1.15283 -9.106557061822
2 0.871956 -9.149783991284
3 0.963150E-01 -9.540592510391
4 0.266247E-02 -9.546174590474
5 0.308219E-03 -9.546178123327
6 0.232633E-04 -9.546178176652
7 0.287728E-08 -9.546178176959
Energy components [Hartree] Total Energy :: -9.546178176959
Band Energy :: -2.056052179060
Kinetic Energy :: 6.750514597613
Potential Energy :: -16.296692774573
Virial (-V/T) :: 2.414140809404
Core Energy :: -15.541752719680
XC Energy :: -2.162895802006
Coulomb Energy :: 8.158470344727
Total Pseudopotential Energy :: -22.329540629779
Local Pseudopotential Energy :: -23.278432419853
Nonlocal Pseudopotential Energy :: 0.948891790074
Confinement :: 0.372733124857
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.663798 -18.062863
1 1 3.000 -0.242819 -6.607433
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 2.51497 -14.566691316144
2 2.35806 -14.184114409661
3 0.313328 -15.624381918049
4 0.277189E-01 -15.656178317323
5 0.123634E-02 -15.656397040537
6 0.593196E-04 -15.656397458397
7 0.437058E-05 -15.656397459367
8 0.556572E-07 -15.656397459370
Energy components [Hartree] Total Energy :: -15.656397459370
Band Energy :: -3.001887330005
Kinetic Energy :: 11.780461874254
Potential Energy :: -27.436859333624
Virial (-V/T) :: 2.329013889819
Core Energy :: -26.138301090847
XC Energy :: -3.153767334965
Coulomb Energy :: 13.635670966443
Total Pseudopotential Energy :: -37.953933650738
Local Pseudopotential Energy :: -39.253304888308
Nonlocal Pseudopotential Energy :: 1.299371237570
Confinement :: 0.351706856372
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.864888 -23.534802
1 1 4.000 -0.318028 -8.653976
Guess for atomic kind: H
Electronic structure
Total number of core electrons 0.00
Total number of valence electrons 1.00
Total number of electrons 1.00
Multiplicity not specified
S 1.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.440266E-02 -0.423513531970
2 0.325828E-03 -0.423525175186
3 0.252148E-04 -0.423525335541
4 0.637776E-08 -0.423525336420
Energy components [Hartree] Total Energy :: -0.423525336420
Band Energy :: -0.195262559383
Kinetic Energy :: 0.470173284674
Potential Energy :: -0.893698621094
Virial (-V/T) :: 1.900785625696
Core Energy :: -0.479699819139
XC Energy :: -0.247097449670
Coulomb Energy :: 0.303271932388
Total Pseudopotential Energy :: -0.967738859557
Local Pseudopotential Energy :: -0.967738859557
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.178657557441
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.195263 -5.313364
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
616 616.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
Minimizer : DIIS : direct inversion
in the iterative subspace
using : - 7 DIIS vectors
- safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000
energy_gap : 0.00100000
eps_taylor : 0.10000E-15
max_taylor : 4
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999997875 0.0000002125
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000002125
Total charge density g-space grids: 0.0000002125
1 OT DIIS 0.15E+00 3.4 0.02393040 -1291.7589495728 -1.29E+03
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998271 0.0000001729
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001729
Total charge density g-space grids: 0.0000001729
2 OT DIIS 0.15E+00 1.3 0.06132715 -1305.2856686637 -1.35E+01
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998299 0.0000001701
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001701
Total charge density g-space grids: 0.0000001701
3 OT DIIS 0.15E+00 1.3 0.02135565 -1323.6139775279 -1.83E+01
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998018 0.0000001982
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001982
Total charge density g-space grids: 0.0000001982
4 OT DIIS 0.15E+00 1.3 0.05205544 -1319.1217102818 4.49E+00
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998073 0.0000001927
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001927
Total charge density g-space grids: 0.0000001927
5 OT DIIS 0.15E+00 1.3 0.01171200 -1333.0013153786 -1.39E+01
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998204 0.0000001796
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001796
Total charge density g-space grids: 0.0000001796
6 OT DIIS 0.15E+00 1.3 0.00870872 -1334.7842261264 -1.78E+00
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998168 0.0000001832
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001832
Total charge density g-space grids: 0.0000001832
7 OT DIIS 0.15E+00 1.3 0.00617422 -1337.2495022820 -2.47E+00
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998177 0.0000001823
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001823
Total charge density g-space grids: 0.0000001823
8 OT DIIS 0.15E+00 1.3 0.00386415 -1338.0033997127 -7.54E-01
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998186 0.0000001814
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001814
Total charge density g-space grids: 0.0000001814
9 OT DIIS 0.15E+00 1.3 0.00261330 -1338.6819074404 -6.79E-01
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998169 0.0000001831
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001830
Total charge density g-space grids: 0.0000001830
10 OT DIIS 0.15E+00 1.3 0.00214265 -1338.9299545725 -2.48E-01
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998186 0.0000001814
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001814
Total charge density g-space grids: 0.0000001814
11 OT DIIS 0.15E+00 1.3 0.00163172 -1339.1043107079 -1.74E-01
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998186 0.0000001814
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001814
Total charge density g-space grids: 0.0000001814
12 OT DIIS 0.15E+00 1.3 0.00101528 -1339.1935172755 -8.92E-02
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998185 0.0000001815
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001815
Total charge density g-space grids: 0.0000001815
13 OT DIIS 0.15E+00 1.3 0.00069191 -1339.2272234635 -3.37E-02
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998192 0.0000001808
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001808
Total charge density g-space grids: 0.0000001808
14 OT DIIS 0.15E+00 1.3 0.00053991 -1339.2444467143 -1.72E-02
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998180 0.0000001820
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001820
Total charge density g-space grids: 0.0000001820
15 OT DIIS 0.15E+00 1.3 0.00037388 -1339.2576876865 -1.32E-02
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998193 0.0000001807
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001807
Total charge density g-space grids: 0.0000001807
16 OT DIIS 0.15E+00 1.3 0.00025303 -1339.2655289616 -7.84E-03
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998188 0.0000001812
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001812
Total charge density g-space grids: 0.0000001812
17 OT DIIS 0.15E+00 1.3 0.00017866 -1339.2694269934 -3.90E-03
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998188 0.0000001812
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001812
Total charge density g-space grids: 0.0000001812
18 OT DIIS 0.15E+00 1.3 0.00012866 -1339.2717974736 -2.37E-03
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998189 0.0000001811
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001810
Total charge density g-space grids: 0.0000001810
19 OT DIIS 0.15E+00 1.3 0.00010342 -1339.2736302209 -1.83E-03
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998189 0.0000001811
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001810
Total charge density g-space grids: 0.0000001810
20 OT DIIS 0.15E+00 1.3 0.00009566 -1339.2752342927 -1.60E-03
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998189 0.0000001811
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001811
Total charge density g-space grids: 0.0000001811
21 OT DIIS 0.15E+00 1.3 0.00008626 -1339.2760648090 -8.31E-04
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998190 0.0000001810
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001810
Total charge density g-space grids: 0.0000001810
22 OT DIIS 0.15E+00 1.3 0.00007696 -1339.2770483564 -9.84E-04
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998189 0.0000001811
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001811
Total charge density g-space grids: 0.0000001811
23 OT DIIS 0.15E+00 1.3 0.00006828 -1339.2776032597 -5.55E-04
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998191 0.0000001809
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001809
Total charge density g-space grids: 0.0000001809
24 OT DIIS 0.15E+00 1.3 0.00005829 -1339.2782172281 -6.14E-04
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998189 0.0000001811
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001811
Total charge density g-space grids: 0.0000001811
25 OT DIIS 0.15E+00 1.3 0.00005340 -1339.2787352310 -5.18E-04
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998190 0.0000001810
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001810
Total charge density g-space grids: 0.0000001810
26 OT DIIS 0.15E+00 1.3 0.00004663 -1339.2792151315 -4.80E-04
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998190 0.0000001810
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001810
Total charge density g-space grids: 0.0000001810
27 OT DIIS 0.15E+00 1.3 0.00004123 -1339.2796527203 -4.38E-04
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998190 0.0000001810
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001810
Total charge density g-space grids: 0.0000001810
28 OT DIIS 0.15E+00 1.3 0.00003925 -1339.2800712559 -4.19E-04
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998190 0.0000001810
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001810
Total charge density g-space grids: 0.0000001810
29 OT DIIS 0.15E+00 1.3 0.00003696 -1339.2803082829 -2.37E-04
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998190 0.0000001810
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001810
Total charge density g-space grids: 0.0000001810
30 OT DIIS 0.15E+00 1.3 0.00003409 -1339.2806241510 -3.16E-04
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998190 0.0000001810
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001810
Total charge density g-space grids: 0.0000001810
31 OT DIIS 0.15E+00 1.3 0.00003500 -1339.2808507420 -2.27E-04
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998191 0.0000001809
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001809
Total charge density g-space grids: 0.0000001809
32 OT DIIS 0.15E+00 1.3 0.00003018 -1339.2810605201 -2.10E-04
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998190 0.0000001810
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001810
Total charge density g-space grids: 0.0000001810
33 OT DIIS 0.15E+00 1.3 0.00002786 -1339.2812495394 -1.89E-04
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998190 0.0000001810
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001810
Total charge density g-space grids: 0.0000001810
34 OT DIIS 0.15E+00 1.3 0.00002537 -1339.2814252289 -1.76E-04
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998190 0.0000001810
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001809
Total charge density g-space grids: 0.0000001809
35 OT DIIS 0.15E+00 1.3 0.00002332 -1339.2815819277 -1.57E-04
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998190 0.0000001810
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001810
Total charge density g-space grids: 0.0000001810
36 OT DIIS 0.15E+00 1.3 0.00002243 -1339.2817458256 -1.64E-04
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998190 0.0000001810
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001810
Total charge density g-space grids: 0.0000001810
37 OT DIIS 0.15E+00 1.3 0.00002175 -1339.2818532895 -1.07E-04
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998190 0.0000001810
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001809
Total charge density g-space grids: 0.0000001809
38 OT DIIS 0.15E+00 1.3 0.00002010 -1339.2819869156 -1.34E-04
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998190 0.0000001810
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001810
Total charge density g-space grids: 0.0000001810
39 OT DIIS 0.15E+00 1.3 0.00002028 -1339.2820877003 -1.01E-04
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998191 0.0000001809
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001809
Total charge density g-space grids: 0.0000001809
40 OT DIIS 0.15E+00 1.3 0.00001871 -1339.2821702492 -8.25E-05
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998190 0.0000001810
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001810
Total charge density g-space grids: 0.0000001810
41 OT DIIS 0.15E+00 1.3 0.00001763 -1339.2822565579 -8.63E-05
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998190 0.0000001810
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001809
Total charge density g-space grids: 0.0000001809
42 OT DIIS 0.15E+00 1.3 0.00001643 -1339.2823402223 -8.37E-05
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998191 0.0000001809
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001809
Total charge density g-space grids: 0.0000001809
43 OT DIIS 0.15E+00 1.3 0.00001537 -1339.2824158738 -7.57E-05
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998190 0.0000001810
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001809
Total charge density g-space grids: 0.0000001809
44 OT DIIS 0.15E+00 1.3 0.00001479 -1339.2824942923 -7.84E-05
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998190 0.0000001810
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001809
Total charge density g-space grids: 0.0000001809
45 OT DIIS 0.15E+00 1.3 0.00001416 -1339.2825473348 -5.30E-05
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998190 0.0000001810
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001809
Total charge density g-space grids: 0.0000001809
46 OT DIIS 0.15E+00 1.3 0.00001320 -1339.2826115920 -6.43E-05
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998190 0.0000001810
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001809
Total charge density g-space grids: 0.0000001809
47 OT DIIS 0.15E+00 1.3 0.00001379 -1339.2826674130 -5.58E-05
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998191 0.0000001809
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001809
Total charge density g-space grids: 0.0000001809
48 OT DIIS 0.15E+00 1.3 0.00001258 -1339.2827080427 -4.06E-05
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998190 0.0000001810
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001810
Total charge density g-space grids: 0.0000001810
49 OT DIIS 0.15E+00 1.3 0.00001168 -1339.2827483503 -4.03E-05
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998190 0.0000001810
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001809
Total charge density g-space grids: 0.0000001809
50 OT DIIS 0.15E+00 1.3 0.00001090 -1339.2827834026 -3.51E-05
*** SCF run NOT converged ***
Electronic density on regular grids: -615.9999998190 0.0000001810
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001809
Total charge density g-space grids: 0.0000001809
Overlap energy of the core charge distribution: 0.00000233573955
Self energy of the core charge distribution: -3450.32743283959644
Core Hamiltonian energy: 1001.78258932011363
Hartree energy: 1434.68307659353263
Exchange-correlation energy: -325.21524643144960
Dispersion energy: -0.20577238097721
Total energy: -1339.28278340263751
outer SCF iter = 1 RMS gradient = 0.11E-04 energy = -1339.2827834026
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
Minimizer : DIIS : direct inversion
in the iterative subspace
using : - 7 DIIS vectors
- safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000
energy_gap : 0.00100000
eps_taylor : 0.10000E-15
max_taylor : 4
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998191 0.0000001809
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001809
Total charge density g-space grids: 0.0000001809
1 OT DIIS 0.15E+00 5.0 0.00004504 -1339.2828123230 -2.89E-05
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998191 0.0000001809
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001809
Total charge density g-space grids: 0.0000001809
2 OT DIIS 0.15E+00 1.2 0.00001853 -1339.2830100322 -1.98E-04
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998191 0.0000001809
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001809
Total charge density g-space grids: 0.0000001809
3 OT DIIS 0.15E+00 1.2 0.00001816 -1339.2830407327 -3.07E-05
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998191 0.0000001809
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001809
Total charge density g-space grids: 0.0000001809
4 OT DIIS 0.15E+00 1.2 0.00000232 -1339.2830479341 -7.20E-06
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998191 0.0000001809
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001809
Total charge density g-space grids: 0.0000001809
5 OT DIIS 0.15E+00 1.2 0.00000052 -1339.2830480814 -1.47E-07
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998191 0.0000001809
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001809
Total charge density g-space grids: 0.0000001809
6 OT DIIS 0.15E+00 1.2 0.00000039 -1339.2830480848 -3.46E-09
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998191 0.0000001809
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001809
Total charge density g-space grids: 0.0000001809
7 OT DIIS 0.15E+00 1.2 0.00000008 -1339.2830480881 -3.27E-09
*** SCF run converged in 7 steps ***
Electronic density on regular grids: -615.9999998191 0.0000001809
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001809
Total charge density g-space grids: 0.0000001809
Overlap energy of the core charge distribution: 0.00000233573955
Self energy of the core charge distribution: -3450.32743283959644
Core Hamiltonian energy: 1001.78139780526021
Hartree energy: 1434.68384136669920
Exchange-correlation energy: -325.21508437521578
Dispersion energy: -0.20577238097721
Total energy: -1339.28304808809048
outer SCF iter = 2 RMS gradient = 0.79E-07 energy = -1339.2830480881
outer SCF loop converged in 2 iterations or 57 steps
MULLIKEN POPULATION ANALYSIS
# Atom Element Kind Atomic population Net charge
1 N 1 4.442456 0.557544
2 O 2 6.228768 -0.228768
3 O 2 6.244548 -0.244548
4 O 2 6.166640 -0.166640
5 N 1 4.443326 0.556674
6 O 2 6.245334 -0.245334
7 O 2 6.228928 -0.228928
8 O 2 6.793280 -0.793280
9 H 3 0.598050 0.401950
10 H 3 0.643892 0.356108
11 O 2 6.814090 -0.814090
12 H 3 0.574471 0.425529
13 H 3 0.608056 0.391944
14 O 2 6.864887 -0.864887
15 H 3 0.575360 0.424640
16 H 3 0.591990 0.408010
17 O 2 6.761264 -0.761264
18 H 3 0.617218 0.382782
19 H 3 0.593730 0.406270
20 O 2 6.855376 -0.855376
21 H 3 0.571867 0.428133
22 H 3 0.565649 0.434351
23 O 2 6.837388 -0.837388
24 H 3 0.585540 0.414460
25 H 3 0.585536 0.414464
26 O 2 6.825778 -0.825778
27 H 3 0.580586 0.419414
28 H 3 0.585953 0.414047
29 O 2 6.793141 -0.793141
30 H 3 0.573482 0.426518
31 H 3 0.614575 0.385425
32 O 2 6.792325 -0.792325
33 H 3 0.595145 0.404855
34 H 3 0.581797 0.418203
35 O 2 6.720144 -0.720144
36 H 3 0.605942 0.394058
37 H 3 0.650187 0.349813
38 O 2 6.815195 -0.815195
39 H 3 0.625585 0.374415
40 H 3 0.590571 0.409429
41 O 2 6.751008 -0.751008
42 H 3 0.615100 0.384900
43 H 3 0.648935 0.351065
44 H 3 0.582477 0.417523
45 O 2 6.793062 -0.793062
46 H 3 0.619556 0.380444
47 H 3 0.585546 0.414454
48 O 2 6.728920 -0.728920
49 H 3 0.594334 0.405666
50 H 3 0.611397 0.388603
51 O 2 6.774955 -0.774955
52 H 3 0.599641 0.400359
53 H 3 0.581589 0.418411
54 O 2 6.756151 -0.756151
55 H 3 0.626457 0.373543
56 H 3 0.594178 0.405822
57 O 2 6.715446 -0.715446
58 H 3 0.623021 0.376979
59 H 3 0.624500 0.375500
60 O 2 6.821649 -0.821649
61 H 3 0.589736 0.410264
62 H 3 0.564719 0.435281
63 O 2 6.750860 -0.750860
64 H 3 0.626480 0.373520
65 H 3 0.610361 0.389639
66 O 2 6.805753 -0.805753
67 H 3 0.620309 0.379691
68 H 3 0.606934 0.393066
69 O 2 6.829976 -0.829976
70 H 3 0.587196 0.412804
71 H 3 0.557362 0.442638
72 O 2 6.829204 -0.829204
73 H 3 0.591298 0.408702
74 H 3 0.574772 0.425228
75 O 2 6.727542 -0.727542
76 H 3 0.606648 0.393352
77 H 3 0.674930 0.325070
78 O 2 6.799257 -0.799257
79 H 3 0.607972 0.392028
80 H 3 0.642164 0.357836
81 O 2 6.813495 -0.813495
82 H 3 0.581717 0.418283
83 H 3 0.624031 0.375969
84 O 2 6.799275 -0.799275
85 H 3 0.585826 0.414174
86 H 3 0.595793 0.404207
87 O 2 6.802196 -0.802196
88 H 3 0.584772 0.415228
89 H 3 0.614712 0.385288
90 O 2 6.828238 -0.828238
91 H 3 0.597760 0.402240
92 H 3 0.575841 0.424159
93 O 2 6.799806 -0.799806
94 H 3 0.594956 0.405044
95 H 3 0.614356 0.385644
96 O 2 6.880615 -0.880615
97 H 3 0.570822 0.429178
98 H 3 0.593791 0.406209
99 O 2 6.862041 -0.862041
100 H 3 0.573372 0.426628
101 H 3 0.572980 0.427020
102 O 2 6.716327 -0.716327
103 H 3 0.644191 0.355809
104 H 3 0.628768 0.371232
105 O 2 6.858519 -0.858519
106 H 3 0.585563 0.414437
107 O 2 6.859932 -0.859932
108 H 3 0.585605 0.414395
109 H 3 0.575734 0.424266
110 O 2 6.819606 -0.819606
111 H 3 0.621240 0.378760
112 H 3 0.587395 0.412605
113 O 2 6.799287 -0.799287
114 H 3 0.601722 0.398278
115 H 3 0.631983 0.368017
116 H 3 0.584341 0.415659
117 O 2 6.784675 -0.784675
118 H 3 0.599791 0.400209
119 H 3 0.603217 0.396783
120 O 2 6.769099 -0.769099
121 H 3 0.589394 0.410606
122 H 3 0.648837 0.351163
123 O 2 6.748839 -0.748839
124 H 3 0.559803 0.440197
125 H 3 0.605193 0.394807
126 O 2 6.711878 -0.711878
127 H 3 0.597521 0.402479
128 H 3 0.625706 0.374294
129 O 2 6.846025 -0.846025
130 H 3 0.618042 0.381958
131 H 3 0.566011 0.433989
132 O 2 6.758061 -0.758061
133 H 3 0.686736 0.313264
134 H 3 0.585422 0.414578
135 O 2 6.694818 -0.694818
136 H 3 0.688891 0.311109
137 H 3 0.602629 0.397371
138 O 2 6.706613 -0.706613
139 H 3 0.665678 0.334322
140 H 3 0.618074 0.381926
141 O 2 6.789185 -0.789185
142 H 3 0.585877 0.414123
143 H 3 0.591429 0.408571
144 O 2 6.831533 -0.831533
145 H 3 0.606166 0.393834
146 H 3 0.588262 0.411738
147 O 2 6.818962 -0.818962
148 H 3 0.598339 0.401661
149 H 3 0.586482 0.413518
150 O 2 6.805866 -0.805866
151 H 3 0.623589 0.376411
152 H 3 0.552390 0.447610
153 O 2 6.751969 -0.751969
154 H 3 0.605798 0.394202
155 H 3 0.613957 0.386043
156 O 2 6.844967 -0.844967
157 H 3 0.562690 0.437310
158 H 3 0.592377 0.407623
159 O 2 6.807630 -0.807630
160 H 3 0.579315 0.420685
161 H 3 0.608697 0.391303
162 O 2 6.787147 -0.787147
163 H 3 0.592313 0.407687
164 H 3 0.632851 0.367149
165 O 2 6.802682 -0.802682
166 H 3 0.600362 0.399638
167 H 3 0.599957 0.400043
168 O 2 6.786333 -0.786333
169 H 3 0.567235 0.432765
170 H 3 0.613718 0.386282
171 O 2 6.733174 -0.733174
172 H 3 0.601872 0.398128
173 H 3 0.680396 0.319604
174 O 2 6.782534 -0.782534
175 H 3 0.617298 0.382702
176 H 3 0.608032 0.391968
177 O 2 6.808692 -0.808692
178 H 3 0.596627 0.403373
179 H 3 0.587280 0.412720
180 O 2 6.780578 -0.780578
181 H 3 0.595236 0.404764
182 H 3 0.611397 0.388603
183 O 2 6.777532 -0.777532
184 H 3 0.599938 0.400062
185 H 3 0.596970 0.403030
186 O 2 6.879066 -0.879066
187 H 3 0.582099 0.417901
188 H 3 0.621375 0.378625
189 O 2 6.847122 -0.847122
190 H 3 0.673053 0.326947
191 H 3 0.597837 0.402163
192 O 2 6.822634 -0.822634
193 H 3 0.587021 0.412979
194 O 2 6.804794 -0.804794
195 H 3 0.631006 0.368994
196 H 3 0.594681 0.405319
197 O 2 6.782924 -0.782924
198 H 3 0.611988 0.388012
199 H 3 0.631614 0.368386
200 O 2 6.812491 -0.812491
201 H 3 0.599651 0.400349
202 H 3 0.586517 0.413483
203 O 2 6.835718 -0.835718
204 H 3 0.583873 0.416127
205 H 3 0.605445 0.394555
206 O 2 6.876144 -0.876144
207 H 3 0.565962 0.434038
208 H 3 0.560947 0.439053
209 O 2 6.707006 -0.707006
210 H 3 0.620323 0.379677
211 H 3 0.622067 0.377933
212 O 2 6.829965 -0.829965
213 H 3 0.595247 0.404753
214 H 3 0.573257 0.426743
215 O 2 6.674826 -0.674826
216 H 3 0.656130 0.343870
217 H 3 0.637647 0.362353
218 O 2 6.816675 -0.816675
219 H 3 0.629934 0.370066
220 H 3 0.552490 0.447510
221 O 2 6.832954 -0.832954
222 H 3 0.615465 0.384535
223 H 3 0.549416 0.450584
# Total charge 616.000000 -0.000000
Trace(PS): 616.0000000000
Electronic density on regular grids: -615.9999998191 0.0000001809
Core density on regular grids: 616.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000001809
Total charge density g-space grids: 0.0000001809
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1339.283048088288524
MD_ENERGIES| Initialization proceeding
******************************** GO CP2K GO! **********************************
INITIAL POTENTIAL ENERGY[hartree] = -0.133928304809E+04
INITIAL KINETIC ENERGY[hartree] = 0.315198655887E+00
INITIAL TEMPERATURE[K] = 299.344
INITIAL VOLUME[bohr^3] = 0.636456570504E+05
INITIAL CELL LNTHS[bohr] = 0.2545915E+02 0.2939771E+02 0.8503768E+02
INITIAL CELL ANGLS[deg] = 0.9000000E+02 0.9000000E+02 0.9000000E+02
******************************** GO CP2K GO! **********************************
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