MP2 Spin Density
StKolev
sko... at mnet.bg
Wed Aug 28 13:49:47 UTC 2013
I am presenting the whole input and the output. See the spin density is
plotted before the MP2 section.
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DBCSR| Multiplication driver SMM
DBCSR| Multiplication stack size 1000
DBCSR| Multiplication size stacks 0
DBCSR| Use subcommunicators F
DBCSR| Use MPI combined types F
DBCSR| Use MPI memory allocation T
DBCSR| Use Communication thread T
DBCSR| Communication thread load 100
**** **** ****** ** PROGRAM STARTED AT 2013-08-27 13:25:48.695
***** ** *** *** ** PROGRAM STARTED ON ws46
** **** ****** PROGRAM STARTED BY skolev
***** ** ** ** ** PROGRAM PROCESS ID 34474
**** ** ******* ** PROGRAM STARTED IN /scratch/skolev.5779.ws31.theochem
CP2K| version string: CP2K version 2.4 (Development Version)
CP2K| source code revision number:
CP2K| is freely available from http://www.cp2k.org/
CP2K| Program compiled at Wed Mar 13 12:18:39 EET 2013
CP2K| Program compiled on ws31
CP2K| Program compiled for petko
CP2K| Input file name MD-1.restart
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_SET
GLOBAL| Geminal file name BASIS_GEMINAL
GLOBAL| Potential file name POTENTIAL
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name MeOH.xyz
GLOBAL| Method name CP2K
GLOBAL| Project name ENERGY
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Run type ENERGY
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 66093856 66093856 66093856 66093856
MEMORY| MemFree 60226796 60081096 60226796 60160630
MEMORY| Buffers 20488 20488 20488 20488
MEMORY| Cached 3367968 3367968 3367968 3367968
MEMORY| Slab 180384 180384 180384 180384
MEMORY| SReclaimable 113424 113424 113424 113424
MEMORY| MemLikelyFree 63728676 63582976 63728676 63662510
WARNING : FFT library FFTW3 is not available Trying FFTSG as a default
*** 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
Avogrado 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.] -> [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]: 125.000
CELL| Vector a [angstrom]: 5.000 0.000 0.000 |a| = 5.000
CELL| Vector b [angstrom]: 0.000 5.000 0.000 |b| = 5.000
CELL| Vector c [angstrom]: 0.000 0.000 5.000 |c| = 5.000
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_REF| Volume [angstrom^3]: 125.000
CELL_REF| Vector a [angstrom 5.000 0.000 0.000 |a| = 5.000
CELL_REF| Vector b [angstrom 0.000 5.000 0.000 |b| = 5.000
CELL_REF| Vector c [angstrom 0.000 0.000 5.000 |c| = 5.000
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_TOP| Volume [angstrom^3]: 125.000
CELL_TOP| Vector a [angstrom 5.000 0.000 0.000 |a| = 5.000
CELL_TOP| Vector b [angstrom 0.000 5.000 0.000 |b| = 5.000
CELL_TOP| Vector c [angstrom 0.000 0.000 5.000 |c| = 5.000
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
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K Developers Group (2000 - 2012) **
** **
*******************************************************************************
DFT| Spin unrestricted (spin-polarized) Kohn-Sham calculation UKS
DFT| Multiplicity 2
DFT| Number of spin states 2
DFT| Charge -1
DFT| Self-interaction correction (SIC) NO
DFT| Cutoffs: density 1.000000E-10
DFT| gradient 1.000000E-10
DFT| tau 1.000000E-10
DFT| cutoff_smoothing_range 0.000000E+00
DFT| XC density smoothing NONE
DFT| XC derivatives PW
FUNCTIONAL| NO EXCHANGE-CORRELATION FUNCTIONAL USED.
QS| Method: GPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 5
QS| Density cutoff [a.u.]: 200.0
QS| Multi grid cutoff [a.u.]: 1) grid level 200.0
QS| 2) grid level 66.7
QS| 3) grid level 22.2
QS| 4) grid level 7.4
QS| 5) grid level 2.5
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 20.0
QS| Consistent realspace mapping and integration
QS| Interaction thresholds: eps_pgf_orb: 1.0E-16
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-14
QS| eps_rho_gspace: 1.0E-12
QS| eps_rho_rspace: 1.0E-12
QS| eps_gvg_rspace: 1.0E-06
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 1.0E-08
ATOMIC KIND INFORMATION
1. Atomic kind: O Number of atoms: 1
Orbital basis set information for
Number of orbital shell sets: 2
Number of orbital shells: 7
Number of primitive Cartesian functions: 6
Number of Cartesian basis functions: 18
Number of spherical basis functions: 17
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 1.185000 2.215218
2 1 3dxy 1.185000 3.836871
2 1 3dxz 1.185000 3.836871
2 1 3dy2 1.185000 2.215218
2 1 3dyz 1.185000 3.836871
2 1 3dz2 1.185000 2.215218
Potential information for GTH
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
2. Atomic kind: H Number of atoms: 4
Orbital basis set information for
Number of orbital shell sets: 2
Number of orbital shells: 4
Number of primitive Cartesian functions: 6
Number of Cartesian basis functions: 6
Number of spherical basis functions: 6
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 0.727000 0.956881
2 1 2py 0.727000 0.956881
2 1 2pz 0.727000 0.956881
Potential information for GTH
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
3. Atomic kind: C Number of atoms: 1
Orbital basis set information for
Number of orbital shell sets: 2
Number of orbital shells: 7
Number of primitive Cartesian functions: 6
Number of Cartesian basis functions: 18
Number of spherical basis functions: 17
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 5.368566 0.245056
1.983069 0.124102
0.697835 -0.198350
0.243097 -0.156359
0.081287 -0.018192
1 2 3s 5.368566 0.000000
1.983069 0.000000
0.697835 0.000000
0.243097 0.246743
0.081287 0.000000
1 3 4s 5.368566 0.000000
1.983069 0.000000
0.697835 0.000000
0.243097 0.000000
0.081287 0.108499
1 4 3px 5.368566 -0.595193
1.983069 -0.567909
0.697835 -0.325466
0.243097 -0.105296
0.081287 -0.015205
1 4 3py 5.368566 -0.595193
1.983069 -0.567909
0.697835 -0.325466
0.243097 -0.105296
0.081287 -0.015205
1 4 3pz 5.368566 -0.595193
1.983069 -0.567909
0.697835 -0.325466
0.243097 -0.105296
0.081287 -0.015205
1 5 4px 5.368566 0.000000
1.983069 0.000000
0.697835 0.000000
0.243097 0.243312
0.081287 0.000000
1 5 4py 5.368566 0.000000
1.983069 0.000000
0.697835 0.000000
0.243097 0.243312
0.081287 0.000000
1 5 4pz 5.368566 0.000000
1.983069 0.000000
0.697835 0.000000
0.243097 0.243312
0.081287 0.000000
1 6 5px 5.368566 0.000000
1.983069 0.000000
0.697835 0.000000
0.243097 0.000000
0.081287 0.061868
1 6 5py 5.368566 0.000000
1.983069 0.000000
0.697835 0.000000
0.243097 0.000000
0.081287 0.061868
1 6 5pz 5.368566 0.000000
1.983069 0.000000
0.697835 0.000000
0.243097 0.000000
0.081287 0.061868
2 1 3dx2 0.550000 0.578155
2 1 3dxy 0.550000 1.001394
2 1 3dxz 0.550000 1.001394
2 1 3dy2 0.550000 0.578155
2 1 3dyz 0.550000 1.001394
2 1 3dz2 0.550000 0.578155
Potential information for GTH
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: 4.364419
Electronic configuration (s p d ...): 2 2
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.338471 -8.803674 1.339211
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.302576 9.622487
1 0.291507
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 3
- Atoms: 6
- Shell sets: 12
- Shells: 30
- Primitive Cartesian functions: 36
- Cartesian basis functions: 60
- Spherical basis functions: 58
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 O 8 -9.649200 7.505700 7.460400 6.00 15.9994
2 2 H 1 -8.974300 6.830100 7.863000 1.00 1.0079
3 3 C 6 -10.429700 6.766400 6.476000 4.00 12.0107
4 2 H 1 -11.308800 7.365800 6.231100 1.00 1.0079
5 2 H 1 -10.826300 5.870700 6.900800 1.00 1.0079
6 2 H 1 -9.807400 6.547500 5.577900 1.00 1.0079
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 40
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-06
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-06
max_scf 5
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.] 200.0
PW_GRID: spherical cutoff: NO
PW_GRID: Bounds 1 -32 31 Points: 64
PW_GRID: Bounds 2 -32 31 Points: 64
PW_GRID: Bounds 3 -32 31 Points: 64
PW_GRID: Volume element (a.u.^3) 0.3218E-02 Volume (a.u.^3) 843.5418
PW_GRID: Grid span FULLSPACE
PW_GRID: Distribution Average Max Min
PW_GRID: G-Vectors 4096.0 4096 4096
PW_GRID: G-Rays 64.0 64 64
PW_GRID: Real Space Points 4096.0 4096 4096
PW_GRID: Information for grid number 2
PW_GRID: Grid distributed over 64 processors
PW_GRID: Real space group dimensions 8 8
PW_GRID: the grid is blocked: NO
PW_GRID: Cutoff [a.u.] 66.7
PW_GRID: spherical cutoff: NO
PW_GRID: Bounds 1 -18 17 Points: 36
PW_GRID: Bounds 2 -18 17 Points: 36
PW_GRID: Bounds 3 -18 17 Points: 36
PW_GRID: Volume element (a.u.^3) 0.1808E-01 Volume (a.u.^3) 843.5418
PW_GRID: Grid span FULLSPACE
PW_GRID: Distribution Average Max Min
PW_GRID: G-Vectors 729.0 1296 0
PW_GRID: G-Rays 20.3 36 0
PW_GRID: Real Space Points 729.0 900 576
PW_GRID: Information for grid number 3
PW_GRID: Grid distributed over 64 processors
PW_GRID: Real space group dimensions 8 8
PW_GRID: the grid is blocked: NO
PW_GRID: Cutoff [a.u.] 22.2
PW_GRID: spherical cutoff: NO
PW_GRID: Bounds 1 -12 11 Points: 24
PW_GRID: Bounds 2 -12 11 Points: 24
PW_GRID: Bounds 3 -12 11 Points: 24
PW_GRID: Volume element (a.u.^3) 0.6102E-01 Volume (a.u.^3) 843.5418
PW_GRID: Grid span FULLSPACE
PW_GRID: Distribution Average Max Min
PW_GRID: G-Vectors 216.0 576 0
PW_GRID: G-Rays 9.0 24 0
PW_GRID: Real Space Points 216.0 216 216
PW_GRID: Information for grid number 4
PW_GRID: Grid distributed over 64 processors
PW_GRID: Real space group dimensions 8 8
PW_GRID: the grid is blocked: NO
PW_GRID: Cutoff [a.u.] 7.4
PW_GRID: spherical cutoff: NO
PW_GRID: Bounds 1 -6 5 Points: 12
PW_GRID: Bounds 2 -6 5 Points: 12
PW_GRID: Bounds 3 -6 5 Points: 12
PW_GRID: Volume element (a.u.^3) 0.4882 Volume (a.u.^3) 843.5418
PW_GRID: Grid span FULLSPACE
PW_GRID: Distribution Average Max Min
PW_GRID: G-Vectors 27.0 144 0
PW_GRID: G-Rays 2.3 12 0
PW_GRID: Real Space Points 27.0 48 12
PW_GRID: Information for grid number 5
PW_GRID: Grid distributed over 64 processors
PW_GRID: Real space group dimensions 8 8
PW_GRID: the grid is blocked: NO
PW_GRID: Cutoff [a.u.] 2.5
PW_GRID: spherical cutoff: NO
PW_GRID: Bounds 1 -4 3 Points: 8
PW_GRID: Bounds 2 -4 3 Points: 8
PW_GRID: Bounds 3 -4 3 Points: 8
PW_GRID: Volume element (a.u.^3) 1.648 Volume (a.u.^3) 843.5418
PW_GRID: Grid span FULLSPACE
PW_GRID: Distribution Average Max Min
PW_GRID: G-Vectors 8.0 64 0
PW_GRID: G-Rays 1.0 8 0
PW_GRID: Real Space Points 8.0 8 8
RS_GRID: Information for grid number 1
RS_GRID: Bounds 1 -32 31 Points: 64
RS_GRID: Bounds 2 -32 31 Points: 64
RS_GRID: Bounds 3 -32 31 Points: 64
RS_GRID: Real space fully replicated
RS_GRID: Group size 1
RS_GRID: Information for grid number 2
RS_GRID: Bounds 1 -18 17 Points: 36
RS_GRID: Bounds 2 -18 17 Points: 36
RS_GRID: Bounds 3 -18 17 Points: 36
RS_GRID: Real space fully replicated
RS_GRID: Group size 1
RS_GRID: Information for grid number 3
RS_GRID: Bounds 1 -12 11 Points: 24
RS_GRID: Bounds 2 -12 11 Points: 24
RS_GRID: Bounds 3 -12 11 Points: 24
RS_GRID: Real space fully replicated
RS_GRID: Group size 1
RS_GRID: Information for grid number 4
RS_GRID: Bounds 1 -6 5 Points: 12
RS_GRID: Bounds 2 -6 5 Points: 12
RS_GRID: Bounds 3 -6 5 Points: 12
RS_GRID: Real space fully replicated
RS_GRID: Group size 1
RS_GRID: Information for grid number 5
RS_GRID: Bounds 1 -4 3 Points: 8
RS_GRID: Bounds 2 -4 3 Points: 8
RS_GRID: Bounds 3 -4 3 Points: 8
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 1 -1
1 1 -1
2 1 -1
3 1 -1
4 1 -1
5 0 -1
6 0 -1
7 1 -1
Sum 6 -1
DISTRIBUTION OF THE PARTICLES (COLUMNS)
Process col Number of particles Number of matrix columns
0 1 -1
1 1 -1
2 1 -1
3 1 -1
4 1 -1
5 0 -1
6 0 -1
7 1 -1
Sum 6 -1
MP2| using MP2 GPW style
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 3846
Total number of matrix elements: 449899
Average number of particle pairs: 61
Maximum number of particle pairs: 389
Average number of matrix element: 7030
Maximum number of matrix elements: 112421
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 21
Percentage non-zero blocks: 100.00
Average number of blocks per CPU: 1
Maximum number of blocks per CPU: 1
Average number of matrix elements per CPU: 32
Maximum number of matrix elements per CPU: 289
Spin 1
Number of electrons: 8
Number of occupied orbitals: 8
Number of molecular orbitals: 8
Spin 2
Number of electrons: 7
Number of occupied orbitals: 7
Number of molecular orbitals: 7
Number of orbital functions: 58
Number of independent orbital functions: 58
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
Spin 1
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 0.556573E-07 -15.656397459370
Energy components [Hartree] Total Energy :: -15.656397459370
Band Energy :: -3.001887330005
Kinetic Energy :: 11.780461874254
Potential Energy :: -27.436859333623
Virial (-V/T) :: 2.329013889819
Core Energy :: -26.138301090847
XC Energy :: -3.153767334965
Coulomb Energy :: 13.635670966442
Total Pseudopotential Energy :: -37.953933650737
Local Pseudopotential Energy :: -39.253304888307
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
Guess for atomic kind: C
Electronic structure
Total number of core electrons 2.00
Total number of valence electrons 4.00
Total number of electrons 6.00
Multiplicity not specified
S [ 2.00] 2.00
P 2.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.374469 -5.167730299747
2 0.199287 -5.228144629608
3 0.145629E-01 -5.283450652522
4 0.291549E-03 -5.283752979677
5 0.207796E-04 -5.283753024891
6 0.249306E-06 -5.283753025329
Energy components [Hartree] Total Energy :: -5.283753025329
Band Energy :: -1.317238547512
Kinetic Energy :: 3.389250442138
Potential Energy :: -8.673003467467
Virial (-V/T) :: 2.558973913417
Core Energy :: -8.295157437281
XC Energy :: -1.377263336620
Coulomb Energy :: 4.388667748572
Total Pseudopotential Energy :: -11.718696993282
Local Pseudopotential Energy :: -12.368441834832
Nonlocal Pseudopotential Energy :: 0.649744841551
Confinement :: 0.342891138621
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.484434 -13.182118
1 1 2.000 -0.174185 -4.739824
Re-scaling the density matrix to get the right number of electrons for spin 1
# Electrons Trace(P) Scaling factor
8 6.987 1.145
Spin 2
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 0.556573E-07 -15.656397459370
Energy components [Hartree] Total Energy :: -15.656397459370
Band Energy :: -3.001887330005
Kinetic Energy :: 11.780461874254
Potential Energy :: -27.436859333623
Virial (-V/T) :: 2.329013889819
Core Energy :: -26.138301090847
XC Energy :: -3.153767334965
Coulomb Energy :: 13.635670966442
Total Pseudopotential Energy :: -37.953933650737
Local Pseudopotential Energy :: -39.253304888307
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
Guess for atomic kind: C
Electronic structure
Total number of core electrons 2.00
Total number of valence electrons 4.00
Total number of electrons 6.00
Multiplicity not specified
S [ 2.00] 2.00
P 2.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.374469 -5.167730299747
2 0.199287 -5.228144629608
3 0.145629E-01 -5.283450652522
4 0.291549E-03 -5.283752979677
5 0.207796E-04 -5.283753024891
6 0.249306E-06 -5.283753025329
Energy components [Hartree] Total Energy :: -5.283753025329
Band Energy :: -1.317238547512
Kinetic Energy :: 3.389250442138
Potential Energy :: -8.673003467467
Virial (-V/T) :: 2.558973913417
Core Energy :: -8.295157437281
XC Energy :: -1.377263336620
Coulomb Energy :: 4.388667748572
Total Pseudopotential Energy :: -11.718696993282
Local Pseudopotential Energy :: -12.368441834832
Nonlocal Pseudopotential Energy :: 0.649744841551
Confinement :: 0.342891138621
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.484434 -13.182118
1 1 2.000 -0.174185 -4.739824
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
7 6.987 1.002
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_SINGLE_INVERSE : cholesky inversion of H + eS
Precond_solver : DEFAULT
stepsize : 0.15000000
energy_gap : 0.20000000
eps_taylor : 0.10000E-15
max_taylor : 4
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 15.0000000000
Electronic density on regular grids: -15.0000000001 -0.0000000001
Core density on regular grids: 14.0000000000 -0.0000000000
Total charge density on r-space grids: -1.0000000001
Total charge density g-space grids: -1.0000000001
1 OT DIIS 0.15E+00 0.3 0.06269923 -15.9987481521 -1.60E+01
13:25:50 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
1_0_1 to ./WFN_restart.wfn
Trace(PS): 15.0000000000
Electronic density on regular grids: -15.0000000001 -0.0000000001
Core density on regular grids: 14.0000000000 -0.0000000000
Total charge density on r-space grids: -1.0000000001
Total charge density g-space grids: -1.0000000001
2 OT DIIS 0.15E+00 0.4 0.04538455 -16.4355980986 -4.37E-01
13:25:50 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.
13:25:50 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
1_0_2 to ./WFN_restart.wfn
Trace(PS): 15.0000000000
Electronic density on regular grids: -15.0000000001 -0.0000000001
Core density on regular grids: 14.0000000000 -0.0000000000
Total charge density on r-space grids: -1.0000000001
Total charge density g-space grids: -1.0000000001
3 OT DIIS 0.15E+00 0.4 0.02691439 -16.8977495419 -4.62E-01
13:25:51 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.
13:25:51 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.
13:25:51 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
1_0_3 to ./WFN_restart.wfn
Trace(PS): 15.0000000000
Electronic density on regular grids: -15.0000000001 -0.0000000001
Core density on regular grids: 14.0000000000 -0.0000000000
Total charge density on r-space grids: -1.0000000001
Total charge density g-space grids: -1.0000000001
4 OT DIIS 0.15E+00 0.5 0.01565475 -17.1393218306 -2.42E-01
13:25:51 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.
13:25:51 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.
13:25:51 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.
13:25:51 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
1_0_4 to ./WFN_restart.wfn
Trace(PS): 15.0000000000
Electronic density on regular grids: -15.0000000001 -0.0000000001
Core density on regular grids: 14.0000000000 -0.0000000000
Total charge density on r-space grids: -1.0000000001
Total charge density g-space grids: -1.0000000001
5 OT DIIS 0.15E+00 0.5 0.01046444 -17.2271089411 -8.78E-02
13:25:52 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.
13:25:52 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.
13:25:52 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.
13:25:52 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
1_0_5 to ./WFN_restart.wfn
Trace(PS): 15.0000000000
Electronic density on regular grids: -15.0000000001 -0.0000000001
Core density on regular grids: 14.0000000000 -0.0000000000
Total charge density on r-space grids: -1.0000000001
Total charge density g-space grids: -1.0000000001
6 OT DIIS 0.15E+00 0.4 0.00763727 -17.2734648338 -4.64E-02
13:25:52 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.
13:25:52 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.
13:25:52 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.
13:25:52 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
1_0_6 to ./WFN_restart.wfn
Trace(PS): 15.0000000000
Electronic density on regular grids: -15.0000000001 -0.0000000001
Core density on regular grids: 14.0000000000 -0.0000000000
Total charge density on r-space grids: -1.0000000001
Total charge density g-space grids: -1.0000000001
7 OT DIIS 0.15E+00 0.4 0.00702180 -17.2832286973 -9.76E-03
13:25:53 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.
13:25:53 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.
13:25:53 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.
13:25:53 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
1_0_7 to ./WFN_restart.wfn
Trace(PS): 15.0000000000
Electronic density on regular grids: -15.0000000001 -0.0000000001
Core density on regular grids: 14.0000000000 -0.0000000000
Total charge density on r-space grids: -1.0000000001
Total charge density g-space grids: -1.0000000001
8 OT DIIS 0.15E+00 0.4 0.00563531 -17.3158607711 -3.26E-02
13:25:53 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.
13:25:53 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.
13:25:53 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.
13:25:53 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
1_0_8 to ./WFN_restart.wfn
Trace(PS): 15.0000000000
Electronic density on regular grids: -15.0000000001 -0.0000000001
Core density on regular grids: 14.0000000000 -0.0000000000
Total charge density on r-space grids: -1.0000000001
Total charge density g-space grids: -1.0000000001
9 OT DIIS 0.15E+00 0.4 0.00534364 -17.3218829420 -6.02E-03
13:25:53 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.
13:25:53 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.
13:25:53 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.
13:25:53 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
1_0_9 to ./WFN_restart.wfn
Trace(PS): 15.0000000000
Electronic density on regular grids: -15.0000000001 -0.0000000001
Core density on regular grids: 14.0000000000 -0.0000000000
Total charge density on r-space grids: -1.0000000001
Total charge density g-space grids: -1.0000000001
10 OT DIIS 0.15E+00 0.4 0.00565963 -17.3320053291 -1.01E-02
13:25:54 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.
13:25:54 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.
13:25:54 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.
13:25:54 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
1_0_10 to ./WFN_restart.wfn
Trace(PS): 15.0000000000
Electronic density on regular grids: -15.0000000001 -0.0000000001
Core density on regular grids: 14.0000000000 -0.0000000000
Total charge density on r-space grids: -1.0000000001
Total charge density g-space grids: -1.0000000001
11 OT DIIS 0.15E+00 0.4 0.00515536 -17.3324469794 -4.42E-04
13:25:54 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.
13:25:54 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.
13:25:54 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.
13:25:54 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
1_0_11 to ./WFN_restart.wfn
Trace(PS): 15.0000000000
Electronic density on regular grids: -15.0000000001 -0.0000000001
Core density on regular grids: 14.0000000000 -0.0000000000
Total charge density on r-space grids: -1.0000000001
Total charge density g-space grids: -1.0000000001
12 OT SD 0.15E+00 0.4 0.00426743 -17.3447099118 -1.23E-02
13:25:55 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.
13:25:55 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.
13:25:55 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.
13:25:55 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
1_0_12 to ./WFN_restart.wfn
Trace(PS): 15.0000000000
Electronic density on regular grids: -15.0000000001 -0.0000000001
Core density on regular grids: 14.0000000000 -0.0000000000
Total charge density on r-space grids: -1.0000000001
Total charge density g-space grids: -1.0000000001
13 OT SD 0.15E+00 0.4 0.00421587 -17.3470689315 -2.36E-03
13:25:55 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.
13:25:55 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.
13:25:55 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.
13:25:55 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
1_0_13 to ./WFN_restart.wfn
Trace(PS): 15.0000000000
Electronic density on regular grids: -15.0000000001 -0.0000000001
Core density on regular grids: 14.0000000000 -0.0000000000
Total charge density on r-space grids: -1.0000000001
Total charge density g-space grids: -1.0000000001
14 OT DIIS 0.15E+00 0.4 0.00419374 -17.3493809032 -2.31E-03
13:25:55 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.
13:25:55 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.
13:25:55 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.
13:25:55 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
1_0_14 to ./WFN_restart.wfn
Trace(PS): 15.0000000000
Electronic density on regular grids: -15.0000000001 -0.0000000001
Core density on regular grids: 14.0000000000 -0.0000000000
Total charge density on r-space grids: -1.0000000001
Total charge density g-space grids: -1.0000000001
15 OT SD 0.15E+00 0.4 0.00407379 -17.3529825634 -3.60E-03
13:25:56 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.
13:25:56 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.
13:25:56 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.
13:25:56 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
1_0_15 to ./WFN_restart.wfn
Trace(PS): 15.0000000000
Electronic density on regular grids: -15.0000000001 -0.0000000001
Core density on regular grids: 14.0000000000 -0.0000000000
Total charge density on r-space grids: -1.0000000001
Total charge density g-space grids: -1.0000000001
16 OT SD 0.15E+00 0.4 0.00405723 -17.3551421658 -2.16E-03
13:25:56 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.
13:25:56 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.
13:25:56 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.
13:25:56 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
1_0_16 to ./WFN_restart.wfn
Trace(PS): 15.0000000000
Electronic density on regular grids: -15.0000000001 -0.0000000001
Core density on regular grids: 14.0000000000 -0.0000000000
Total charge density on r-space grids: -1.0000000001
Total charge density g-space grids: -1.0000000001
17 OT SD 0.15E+00 0.4 0.00406033 -17.3572900190 -2.15E-03
13:25:57 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.
13:25:57 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.
13:25:57 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.
13:25:57 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
1_0_17 to ./WFN_restart.wfn
Trace(PS): 15.0000000000
Electronic density on regular grids: -15.0000000001 -0.0000000001
Core density on regular grids: 14.0000000000 -0.0000000000
Total charge density on r-space grids: -1.0000000001
Total charge density g-space grids: -1.0000000001
18 OT SD 0.15E+00 0.4 0.00407633 -17.3594448833 -2.15E-03
13:25:57 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.
13:25:57 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.
13:25:57 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.
13:25:57 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
1_0_18 to ./WFN_restart.wfn
Trace(PS): 15.0000000000
Electronic density on regular grids: -15.0000000001 -0.0000000001
Core density on regular grids: 14.0000000000 -0.0000000000
Total charge density on r-space grids: -1.0000000001
Total charge density g-space grids: -1.0000000001
19 OT SD 0.15E+00 0.4 0.00410163 -17.3616193925 -2.17E-03
13:25:58 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.
13:25:58 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.
13:25:58 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.
13:25:58 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
1_0_19 to ./WFN_restart.wfn
Trace(PS): 15.0000000000
Electronic density on regular grids: -15.0000000001 -0.0000000001
Core density on regular grids: 14.0000000000 -0.0000000000
Total charge density on r-space grids: -1.0000000001
Total charge density g-space grids: -1.0000000001
20 OT SD 0.15E+00 0.4 0.00413425 -17.3638230032 -2.20E-03
13:25:58 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.
13:25:58 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.
13:25:58 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.
13:25:58 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
1_0_20 to ./WFN_restart.wfn
Trace(PS): 15.0000000000
Electronic density on regular grids: -15.0000000001 -0.0000000001
Core density on regular grids: 14.0000000000 -0.0000000000
Total charge density on r-space grids: -1.0000000001
Total charge density g-space grids: -1.0000000001
21 OT DIIS 0.15E+00 0.4 0.00417300 -17.3660634580 -2.24E-03
13:25:58 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.
13:25:58 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.
13:25:58 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.
13:25:58 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
1_0_21 to ./WFN_restart.wfn
Trace(PS): 14.9999999996
Electronic density on regular grids: -14.9999999997 0.0000000003
Core density on regular grids: 14.0000000000 -0.0000000000
Total charge density on r-space grids: -0.9999999997
Total charge density g-space grids: -0.9999999997
22 OT SD 0.15E+00 0.4 0.00806937 -17.3765259794 -1.05E-02
13:25:59 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.
13:25:59 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.
13:25:59 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.
13:25:59 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
1_0_22 to ./WFN_restart.wfn
Trace(PS): 14.9999999996
Electronic density on regular grids: -14.9999999997 0.0000000003
Core density on regular grids: 14.0000000000 -0.0000000000
Total charge density on r-space grids: -0.9999999997
Total charge density g-space grids: -0.9999999997
23 OT SD 0.15E+00 0.4 0.00758052 -17.3847283379 -8.20E-03
13:25:59 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.
13:25:59 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.
13:25:59 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.
13:25:59 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
1_0_23 to ./WFN_restart.wfn
Trace(PS): 14.9999999996
Electronic density on regular grids: -14.9999999997 0.0000000003
Core density on regular grids: 14.0000000000 -0.0000000000
Total charge density on r-space grids: -0.9999999997
Total charge density g-space grids: -0.9999999997
24 OT SD 0.15E+00 0.4 0.00730848 -17.3920747653 -7.35E-03
13:26:00 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.
13:26:00 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.
13:26:00 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.
13:26:00 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
1_0_24 to ./WFN_restart.wfn
Trace(PS): 14.9999999996
Electronic density on regular grids: -14.9999999997 0.0000000003
Core density on regular grids: 14.0000000000 -0.0000000000
Total charge density on r-space grids: -0.9999999997
Total charge density g-space grids: -0.9999999997
25 OT SD 0.15E+00 0.4 0.00713820 -17.3989545920 -6.88E-03
13:26:00 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.
13:26:00 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.
13:26:00 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.
13:26:00 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
1_0_25 to ./WFN_restart.wfn
Trace(PS): 14.9999999996
Electronic density on regular grids: -14.9999999997 0.0000000003
Core density on regular grids: 14.0000000000 -0.0000000000
Total charge density on r-space grids: -0.9999999997
Total charge density g-space grids: -0.9999999997
26 OT SD 0.15E+00 0.4 0.00701775 -17.4055425553 -6.59E-03
13:26:01 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.
13:26:01 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.
13:26:01 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.
13:26:01 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
1_0_26 to ./WFN_restart.wfn
Trace(PS): 14.9999999996
Electronic density on regular grids: -14.9999999997 0.0000000003
Core density on regular grids: 14.0000000000 -0.0000000000
Total charge density on r-space grids: -0.9999999997
Total charge density g-space grids: -0.9999999997
27 OT DIIS 0.15E+00 0.4 0.00692196 -17.4119223447 -6.38E-03
13:26:01 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.
13:26:01 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.
13:26:01 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.
13:26:01 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
1_0_27 to ./WFN_restart.wfn
Trace(PS): 14.9999999999
Electronic density on regular grids: -14.9999999999 0.0000000001
Core density on regular grids: 14.0000000000 -0.0000000000
Total charge density on r-space grids: -0.9999999999
Total charge density g-space grids: -0.9999999999
28 OT DIIS 0.15E+00 0.4 0.00939410 -17.4347024781 -2.28E-02
13:26:01 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.
13:26:01 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.
13:26:01 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.
13:26:01 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
1_0_28 to ./WFN_restart.wfn
Trace(PS): 14.9999999995
Electronic density on regular grids: -14.9999999995 0.0000000005
Core density on regular grids: 14.0000000000 -0.0000000000
Total charge density on r-space grids: -0.9999999995
Total charge density g-space grids: -0.9999999995
29 OT SD 0.15E+00 0.4 0.00869485 -17.4797988391 -4.51E-02
13:26:02 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.
13:26:02 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.
13:26:02 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.
13:26:02 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
1_0_29 to ./WFN_restart.wfn
Trace(PS): 14.9999999995
Electronic density on regular grids: -14.9999999995 0.0000000005
Core density on regular grids: 14.0000000000 -0.0000000000
Total charge density on r-space grids: -0.9999999995
Total charge density g-space grids: -0.9999999995
30 OT SD 0.15E+00 0.4 0.00763040 -17.4890155000 -9.22E-03
13:26:02 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.
13:26:02 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.
13:26:02 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.
13:26:02 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
1_0_30 to ./WFN_restart.wfn
Trace(PS): 14.9999999995
Electronic density on regular grids: -14.9999999995 0.0000000005
Core density on regular grids: 14.0000000000 -0.0000000000
Total charge density on r-space grids: -0.9999999995
Total charge density g-space grids: -0.9999999995
31 OT DIIS 0.15E+00 0.4 0.00688592 -17.4962244946 -7.21E-03
13:26:03 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.
13:26:03 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.
13:26:03 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.
13:26:03 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
1_0_31 to ./WFN_restart.wfn
Trace(PS): 14.9999999995
Electronic density on regular grids: -14.9999999995 0.0000000005
Core density on regular grids: 14.0000000000 -0.0000000000
Total charge density on r-space grids: -0.9999999995
Total charge density g-space grids: -0.9999999995
32 OT DIIS 0.15E+00 0.4 0.00358012 -17.5444499949 -4.82E-02
13:26:03 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.
13:26:03 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.
13:26:03 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.
13:26:03 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
1_0_32 to ./WFN_restart.wfn
Trace(PS): 14.9999999995
Electronic density on regular grids: -14.9999999996 0.0000000004
Core density on regular grids: 14.0000000000 -0.0000000000
Total charge density on r-space grids: -0.9999999996
Total charge density g-space grids: -0.9999999996
33 OT DIIS 0.15E+00 0.4 0.00305741 -17.5478980506 -3.45E-03
13:26:04 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.
13:26:04 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.
13:26:04 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.
13:26:04 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
1_0_33 to ./WFN_restart.wfn
Trace(PS): 14.9999999998
Electronic density on regular grids: -14.9999999999 0.0000000001
Core density on regular grids: 14.0000000000 -0.0000000000
Total charge density on r-space grids: -0.9999999999
Total charge density g-space grids: -0.9999999999
34 OT SD 0.15E+00 0.4 0.00172259 -17.5534097388 -5.51E-03
13:26:04 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.
13:26:04 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.
13:26:04 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.
13:26:04 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
1_0_34 to ./WFN_restart.wfn
Trace(PS): 14.9999999998
Electronic density on regular grids: -14.9999999999 0.0000000001
Core density on regular grids: 14.0000000000 -0.0000000000
Total charge density on r-space grids: -0.9999999999
Total charge density g-space grids: -0.9999999999
35 OT DIIS 0.15E+00 0.4 0.00149748 -17.5537703526 -3.61E-04
13:26:04 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.
13:26:04 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.
13:26:04 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.
13:26:04 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
1_0_35 to ./WFN_restart.wfn
Trace(PS): 14.9999999998
Electronic density on regular grids: -14.9999999999 0.0000000001
Core density on regular grids: 14.0000000000 -0.0000000000
Total charge density on r-space grids: -0.9999999999
Total charge density g-space grids: -0.9999999999
36 OT DIIS 0.15E+00 0.4 0.00083451 -17.5555570977 -1.79E-03
13:26:05 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.
13:26:05 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.
13:26:05 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.
13:26:05 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
1_0_36 to ./WFN_restart.wfn
Trace(PS): 14.9999999999
Electronic density on regular grids: -15.0000000000 -0.0000000000
Core density on regular grids: 14.0000000000 -0.0000000000
Total charge density on r-space grids: -1.0000000000
Total charge density g-space grids: -1.0000000000
37 OT DIIS 0.15E+00 0.4 0.00221157 -17.5537200278 1.84E-03
13:26:05 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.
13:26:05 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.
13:26:05 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.
13:26:05 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
1_0_37 to ./WFN_restart.wfn
Trace(PS): 14.9999999999
Electronic density on regular grids: -15.0000000000 0.0000000000
Core density on regular grids: 14.0000000000 -0.0000000000
Total charge density on r-space grids: -1.0000000000
Total charge density g-space grids: -1.0000000000
38 OT DIIS 0.15E+00 0.4 0.00127225 -17.5550840314 -1.36E-03
13:26:06 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.
13:26:06 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.
13:26:06 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.
13:26:06 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
1_0_38 to ./WFN_restart.wfn
Trace(PS): 14.9999999998
Electronic density on regular grids: -14.9999999999 0.0000000001
Core density on regular grids: 14.0000000000 -0.0000000000
Total charge density on r-space grids: -0.9999999999
Total charge density g-space grids: -0.9999999999
39 OT DIIS 0.15E+00 0.4 0.00082063 -17.5556061909 -5.22E-04
13:26:06 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.
13:26:06 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.
13:26:06 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.
13:26:06 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
1_0_39 to ./WFN_restart.wfn
Trace(PS): 14.9999999998
Electronic density on regular grids: -14.9999999999 0.0000000001
Core density on regular grids: 14.0000000000 -0.0000000000
Total charge density on r-space grids: -0.9999999999
Total charge density g-space grids: -0.9999999999
40 OT DIIS 0.15E+00 0.4 0.00064294 -17.5559859612 -3.80E-04
*** SCF run NOT converged ***
Electronic density on regular grids: -14.9999999999 0.0000000001
Core density on regular grids: 14.0000000000 -0.0000000000
Total charge density on r-space grids: -0.9999999999
Total charge density g-space grids: -0.9999999999
Overlap energy of the core charge distribution: 0.00000102919650
Self energy of the core charge distribution: -60.50311084124164
Core Hamiltonian energy: 15.33489869205517
Hartree energy: 27.61222515882363
Exchange-correlation energy: 0.00000000000000
Total energy: -17.55598596116635
13:26:07 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.
13:26:07 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.
13:26:07 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.
13:26:07 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
1_0_40 to ./WFN_restart.wfn
outer SCF iter = 1 RMS gradient = 0.64E-03 energy = -17.5559859612
----------------------------------- 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_SINGLE_INVERSE : cholesky inversion of H + eS
Precond_solver : DEFAULT
stepsize : 0.15000000
energy_gap : 0.20000000
eps_taylor : 0.10000E-15
max_taylor : 4
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 14.9999999998
Electronic density on regular grids: -14.9999999999 0.0000000001
Core density on regular grids: 14.0000000000 -0.0000000000
Total charge density on r-space grids: -0.9999999999
Total charge density g-space grids: -0.9999999999
1 OT DIIS 0.15E+00 0.9 0.00164982 -17.5563787790 -3.93E-04
13:26:07 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.
13:26:07 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.
13:26:07 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.
13:26:07 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
1_0_41 to ./WFN_restart.wfn
Trace(PS): 14.9999999998
Electronic density on regular grids: -14.9999999999 0.0000000001
Core density on regular grids: 14.0000000000 -0.0000000000
Total charge density on r-space grids: -0.9999999999
Total charge density g-space grids: -0.9999999999
2 OT DIIS 0.15E+00 0.4 0.00137359 -17.5567036227 -3.25E-04
13:26:07 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.
13:26:07 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.
13:26:07 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.
13:26:07 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
1_0_42 to ./WFN_restart.wfn
Trace(PS): 14.9999999998
Electronic density on regular grids: -14.9999999999 0.0000000001
Core density on regular grids: 14.0000000000 -0.0000000000
Total charge density on r-space grids: -0.9999999999
Total charge density g-space grids: -0.9999999999
3 OT DIIS 0.15E+00 0.4 0.00050909 -17.5574365510 -7.33E-04
13:26:08 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.
13:26:08 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.
13:26:08 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.
13:26:08 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
1_0_43 to ./WFN_restart.wfn
Trace(PS): 14.9999999998
Electronic density on regular grids: -14.9999999999 0.0000000001
Core density on regular grids: 14.0000000000 -0.0000000000
Total charge density on r-space grids: -0.9999999999
Total charge density g-space grids: -0.9999999999
4 OT DIIS 0.15E+00 0.4 0.00030611 -17.5575207772 -8.42E-05
13:26:08 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.
13:26:08 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.
13:26:08 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.
13:26:08 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
1_0_44 to ./WFN_restart.wfn
Trace(PS): 14.9999999998
Electronic density on regular grids: -14.9999999999 0.0000000001
Core density on regular grids: 14.0000000000 -0.0000000000
Total charge density on r-space grids: -0.9999999999
Total charge density g-space grids: -0.9999999999
5 OT DIIS 0.15E+00 0.4 0.00015165 -17.5575589948 -3.82E-05
13:26:09 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.
13:26:09 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.
13:26:09 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.
13:26:09 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
1_0_45 to ./WFN_restart.wfn
Trace(PS): 14.9999999998
Electronic density on regular grids: -14.9999999999 0.0000000001
Core density on regular grids: 14.0000000000 -0.0000000000
Total charge density on r-space grids: -0.9999999999
Total charge density g-space grids: -0.9999999999
6 OT DIIS 0.15E+00 0.4 0.00008279 -17.5575670987 -8.10E-06
13:26:09 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.
13:26:09 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.
13:26:09 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.
13:26:09 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
1_0_46 to ./WFN_restart.wfn
Trace(PS): 14.9999999998
Electronic density on regular grids: -14.9999999999 0.0000000001
Core density on regular grids: 14.0000000000 -0.0000000000
Total charge density on r-space grids: -0.9999999999
Total charge density g-space grids: -0.9999999999
7 OT DIIS 0.15E+00 0.4 0.00005391 -17.5575693042 -2.21E-06
13:26:10 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.
13:26:10 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.
13:26:10 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.
13:26:10 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
1_0_47 to ./WFN_restart.wfn
Trace(PS): 14.9999999998
Electronic density on regular grids: -14.9999999999 0.0000000001
Core density on regular grids: 14.0000000000 -0.0000000000
Total charge density on r-space grids: -0.9999999999
Total charge density g-space grids: -0.9999999999
8 OT DIIS 0.15E+00 0.4 0.00002879 -17.5575704923 -1.19E-06
13:26:10 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.
13:26:10 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.
13:26:10 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.
13:26:10 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
1_0_48 to ./WFN_restart.wfn
Trace(PS): 14.9999999998
Electronic density on regular grids: -14.9999999999 0.0000000001
Core density on regular grids: 14.0000000000 -0.0000000000
Total charge density on r-space grids: -0.9999999999
Total charge density g-space grids: -0.9999999999
9 OT DIIS 0.15E+00 0.4 0.00002035 -17.5575707208 -2.28E-07
13:26:10 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.
13:26:10 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.
13:26:10 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.
13:26:10 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
1_0_49 to ./WFN_restart.wfn
Trace(PS): 14.9999999998
Electronic density on regular grids: -14.9999999999 0.0000000001
Core density on regular grids: 14.0000000000 -0.0000000000
Total charge density on r-space grids: -0.9999999999
Total charge density g-space grids: -0.9999999999
10 OT DIIS 0.15E+00 0.4 0.00001287 -17.5575709027 -1.82E-07
13:26:11 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.
13:26:11 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.
13:26:11 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.
13:26:11 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
1_0_50 to ./WFN_restart.wfn
Trace(PS): 14.9999999998
Electronic density on regular grids: -14.9999999999 0.0000000001
Core density on regular grids: 14.0000000000 -0.0000000000
Total charge density on r-space grids: -0.9999999999
Total charge density g-space grids: -0.9999999999
11 OT DIIS 0.15E+00 0.4 0.00000845 -17.5575709927 -9.00E-08
13:26:11 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.
13:26:11 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.
13:26:11 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.
13:26:11 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
1_0_51 to ./WFN_restart.wfn
Trace(PS): 14.9999999998
Electronic density on regular grids: -14.9999999999 0.0000000001
Core density on regular grids: 14.0000000000 -0.0000000000
Total charge density on r-space grids: -0.9999999999
Total charge density g-space grids: -0.9999999999
12 OT DIIS 0.15E+00 0.4 0.00000731 -17.5575710152 -2.25E-08
13:26:12 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.
13:26:12 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.
13:26:12 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.
13:26:12 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
1_0_52 to ./WFN_restart.wfn
Trace(PS): 14.9999999998
Electronic density on regular grids: -14.9999999999 0.0000000001
Core density on regular grids: 14.0000000000 -0.0000000000
Total charge density on r-space grids: -0.9999999999
Total charge density g-space grids: -0.9999999999
13 OT DIIS 0.15E+00 0.4 0.00000546 -17.5575710482 -3.29E-08
13:26:12 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.
13:26:12 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.
13:26:12 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.
13:26:12 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
1_0_53 to ./WFN_restart.wfn
Trace(PS): 14.9999999998
Electronic density on regular grids: -14.9999999999 0.0000000001
Core density on regular grids: 14.0000000000 -0.0000000000
Total charge density on r-space grids: -0.9999999999
Total charge density g-space grids: -0.9999999999
14 OT DIIS 0.15E+00 0.4 0.00000342 -17.5575710731 -2.50E-08
13:26:13 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.
13:26:13 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.
13:26:13 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.
13:26:13 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
1_0_54 to ./WFN_restart.wfn
Trace(PS): 14.9999999998
Electronic density on regular grids: -14.9999999999 0.0000000001
Core density on regular grids: 14.0000000000 -0.0000000000
Total charge density on r-space grids: -0.9999999999
Total charge density g-space grids: -0.9999999999
15 OT DIIS 0.15E+00 0.4 0.00000198 -17.5575710826 -9.47E-09
13:26:13 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.
13:26:13 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.
13:26:13 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.
13:26:13 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
1_0_55 to ./WFN_restart.wfn
Trace(PS): 14.9999999998
Electronic density on regular grids: -14.9999999999 0.0000000001
Core density on regular grids: 14.0000000000 -0.0000000000
Total charge density on r-space grids: -0.9999999999
Total charge density g-space grids: -0.9999999999
16 OT DIIS 0.15E+00 0.4 0.00000142 -17.5575710844 -1.86E-09
13:26:13 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.
13:26:13 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.
13:26:13 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.
13:26:13 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
1_0_56 to ./WFN_restart.wfn
Trace(PS): 14.9999999998
Electronic density on regular grids: -14.9999999999 0.0000000001
Core density on regular grids: 14.0000000000 -0.0000000000
Total charge density on r-space grids: -0.9999999999
Total charge density g-space grids: -0.9999999999
17 OT DIIS 0.15E+00 0.4 0.00000108 -17.5575710851 -6.88E-10
13:26:14 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.
13:26:14 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.
13:26:14 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.
13:26:14 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
1_0_57 to ./WFN_restart.wfn
Trace(PS): 14.9999999998
Electronic density on regular grids: -14.9999999999 0.0000000001
Core density on regular grids: 14.0000000000 -0.0000000000
Total charge density on r-space grids: -0.9999999999
Total charge density g-space grids: -0.9999999999
18 OT DIIS 0.15E+00 0.4 0.00000043 -17.5575710858 -6.98E-10
*** SCF run converged in 18 steps ***
Electronic density on regular grids: -14.9999999999 0.0000000001
Core density on regular grids: 14.0000000000 -0.0000000000
Total charge density on r-space grids: -0.9999999999
Total charge density g-space grids: -0.9999999999
Overlap energy of the core charge distribution: 0.00000102919650
Self energy of the core charge distribution: -60.50311084124164
Core Hamiltonian energy: 15.33856394904776
Hartree energy: 27.60697477716655
Exchange-correlation energy: 0.00000000000000
Total energy: -17.55757108583084
13:26:14 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-2 into file ./WFN_restart.wfn.bak-3.
13:26:14 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn.bak-1 into file ./WFN_restart.wfn.bak-2.
13:26:14 NOTE in cp_output_handling:cp_print_key_unit_nr Moving file
./WFN_restart.wfn into file ./WFN_restart.wfn.bak-1.
13:26:14 NOTE in cp_output_handling:cp_print_key_unit_nr Writing RESTART
1_0_58 to ./WFN_restart.wfn
outer SCF iter = 2 RMS gradient = 0.43E-06 energy = -17.5575710858
outer SCF loop converged in 2 iterations or 58 steps
Integrated absolute spin density : 1.0000002606
Ideal and single determinant S**2 : 0.750000 0.750000
The sum of alpha and beta density is written in cube file format to the file:
ENERGY-ELECTRON_DENSITY-1_0.cube
The spin density is written in cube file format to the file:
ENERGY-SPIN_DENSITY-1_0.cube
MULLIKEN POPULATION ANALYSIS
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 O 1 2.864871 3.110296 0.024833 -0.245425
2 H 2 0.541791 0.378228 0.079981 0.163563
3 C 3 3.959327 2.400457 -2.359783 1.558870
4 H 2 0.216085 0.375209 0.408706 -0.159124
5 H 2 0.168775 0.359888 0.471338 -0.191113
6 H 2 0.249152 0.375923 0.374925 -0.126771
# Total charge and spin 8.000000 7.000000 -1.000000 1.000000
MP2 section
-----------
Used number of processes per group: 64
Maximum allowed memory usage per MPI processes during MP2: 800.00 MB
MP2_GPW| Density cutoff [a.u.]: 200.0
MP2_GPW| Relative density cutoff [a.u.]: 25.0
Alpha (ia|
Minimum required memory per MPI process for MP2: 0.32 MB
Available memory per MPI process for MP2: 205.95 MB
MP2_GPW| max. batch size for the occupied states: 8
MP2_GPW| max. batch size for the virtual states: 50
Beta (ia|
Minimum required memory per MPI process for MP2: 0.29 MB
Available memory per MPI process for MP2: 205.39 MB
MP2_GPW| max. batch size for the occupied states: 7
MP2_GPW| max. batch size for the virtual states: 51
Total MP2 Time= 55.147000
MP2 Coulomb Energy = -0.47441344302464
MP2 Exchange Energy = 0.31323385700037
MP2 Energy SO component (singlet) = -0.47079612748691
MP2 Energy SS component (triplet) = -0.16479690156200
Scaling factor SO = 1.00000000000000
Scaling factor SS = 1.00000000000000
Second order perturbation energy = -0.63559302904891
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -18.193164114879750
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 1019871 cutoff [a.u.] 200.00
count for grid 2: 544828 cutoff [a.u.] 66.67
count for grid 3: 357067 cutoff [a.u.] 22.22
count for grid 4: 116524 cutoff [a.u.] 7.41
count for grid 5: 5760 cutoff [a.u.] 2.47
total gridlevel count : 2044050
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS TOT TIME [s] AVE VOLUME [Bytes] PERFORMANCE [MB/s]
MP_Group 10 0.000
MP_Bcast 156 0.004 1102. 42.97
MP_Allreduce 1660 1.190 165. 0.23
MP_Sync 11003 1.425
MP_Alltoall 7351 4.002 1110704. 2040.18
MP_SendRecv 95886 0.625 59. 9.02
MP_ISendRecv 348768 2.293 8433. 1282.70
MP_Wait 357624 28.595
MP_comm_split 92 0.006
MP_ISend 5148 0.009 1705. 975.10
MP_IRecv 19206 0.019 1705. 1723.21
MP_Recv 2738 0.036 499. 37.94
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- R E F E R E N C E S -
- -
-------------------------------------------------------------------------------
CP2K version 2.4 (Development Version), the CP2K developers group (2012).
CP2K is freely available from http://www.cp2k.org/ .
Krack, M.
THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005).
Pseudopotentials for H to Kr optimized for gradient-corrected
exchange-correlation functionals.
http://dx.doi.org/10.1007/s00214-005-0655-y
VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005).
QUICKSTEP: Fast and accurate density functional calculations using a
mixed Gaussian and plane waves approach.
http://dx.doi.org/10.1016/j.cpc.2004.12.014
Frigo, M; Johnson, SG.
PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).
The design and implementation of FFTW3.
http://dx.doi.org/10.1109/JPROC.2004.840301
VandeVondele, J; Hutter, J.
JOURNAL OF CHEMICAL PHYSICS, 118 (10), 4365-4369 (2003).
An efficient orbital transformation method for electronic structure
calculations.
http://dx.doi.org/10.1063/1.1543154
Hartwigsen, C; Goedecker, S; Hutter, J.
PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998).
Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
http://dx.doi.org/10.1103/PhysRevB.58.3641
Lippert, G; Hutter, J; Parrinello, M.
MOLECULAR PHYSICS, 92 (3), 477-487 (1997).
A hybrid Gaussian and plane wave density functional scheme.
http://dx.doi.org/10.1080/002689797170220
Goedecker, S; Teter, M; Hutter, J.
PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996).
Separable dual-space Gaussian pseudopotentials.
http://dx.doi.org/10.1103/PhysRevB.54.1703
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.037 0.052 81.185 81.200
qs_energies_scf 1 2.0 0.002 0.005 80.876 80.879
mp2_main 1 3.0 0.002 0.004 55.176 55.180
mp2_gpw_main 1 4.0 0.014 0.017 55.151 55.154
mp2_gpw_compute 2 5.0 0.008 0.010 54.996 54.998
mp2_gpw_compute_loop 2 6.0 0.003 0.012 54.097 54.097
integrate_v_rspace 873 8.0 2.424 17.981 35.818 48.846
rs_pw_transfer 5536 9.6 0.176 0.246 39.328 42.122
mp2_gpw_compute_int 757 7.0 0.019 0.030 28.375 38.945
potential_pw2rs 873 9.0 0.040 0.051 33.170 33.631
scf_env_do_scf 1 3.0 0.000 0.001 24.951 24.952
scf_env_do_scf_inner_loop 58 4.0 0.048 0.084 24.456 24.456
rs_pw_transfer_PW2RS_200 873 11.0 21.447 22.870 21.447 22.870
cp_dbcsr_multiply_d 5047 8.6 0.018 0.028 19.262 21.120
cp_dbcsr_mult_NS_NR 1538 9.0 14.681 16.538 14.694 16.556
mp2_gpw_compute_mult_o 757 7.0 0.009 0.018 11.980 13.435
rs_pw_transfer_RS2PW_200 235 8.9 9.652 13.152 9.652 13.152
fft_wrap_pw1pw2 7343 9.2 0.136 0.189 10.837 11.445
fft3d_ps 7343 11.2 2.314 2.671 9.180 10.555
calculate_rho_elec 118 6.0 0.810 5.689 10.504 10.511
qs_rho_update_rho 59 5.0 0.000 0.002 10.504 10.511
qs_ks_update_qs_env 60 5.0 0.002 0.004 10.429 10.435
qs_ks_build_kohn_sham_matrix 58 6.0 0.107 0.193 10.419 10.425
sum_up_and_integrate 58 7.0 0.003 0.008 7.486 9.940
density_rs2pw 118 7.0 0.011 0.028 8.088 9.861
fft_wrap_pw1pw2_200 2915 9.6 0.581 0.778 8.494 9.039
calculate_wavefunction 116 6.9 0.054 0.261 6.825 6.843
yz_to_x 1866 11.9 4.565 6.025 4.565 6.025
rs_pw_transfer_PW2RS_70 873 11.0 4.170 5.911 4.170 5.911
mp2_gpw_compute_pot 757 7.0 0.409 0.585 5.414 5.444
rs_grid_zero 1171 7.4 3.231 4.435 3.231 4.435
qs_scf_loop_do_ot 58 5.0 0.000 0.002 3.737 3.743
ot_scf_mini 58 6.0 0.027 0.031 3.584 3.589
ot_mini 58 7.0 0.005 0.009 2.376 2.380
rs_pw_transfer_RS2PW_70 234 8.9 1.426 2.223 1.426 2.223
qs_ot_get_derivative 116 8.0 0.001 0.003 2.166 2.170
cp_dbcsr_mult_TR_NR 1629 9.3 1.845 1.927 1.857 1.932
-------------------------------------------------------------------------------
**** **** ****** ** PROGRAM ENDED AT 2013-08-27 13:27:10.391
***** ** *** *** ** PROGRAM RAN ON ws46
** **** ****** PROGRAM RAN BY skolev
***** ** ** ** ** PROGRAM PROCESS ID 34474
**** ** ******* ** PROGRAM STOPPED IN /scratch/skolev.5779.ws31.theochem
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