PBE0 convergence with Rh atoms
Peter Kraus
peter... at geeksonbikes.net
Mon Aug 6 11:10:59 UTC 2018
Dear CP2K users,
I have trouble converging a single-point calculation of some Rh atoms with
PBE0. The most recent input and output files are attached. I am restarting
from a converged (1e-5) wavefunction with plain PBE. I have also tried with:
HF / SCREENING / EPS_SCHWARZ of 1E-6
HF / CUTOFF_RADIUS 4.0
SCF / MIXING / ALPHA 0.1
SCF / ADDED_MOS 36
SCF / SMEAR / ELECTRONIC_TEMPERATURE 300
The values of cutoff (600eV with 60eV rel.) were optimized using PBE. Any
help is much appreciated.
Thanks,
Peter
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DBCSR| Multiplication driver BLAS
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Multiplicative factor virtual images 1
DBCSR| Multiplication size stacks 3
DBCSR| Number of 3D layers SINGLE
DBCSR| Use MPI memory allocation T
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
**** **** ****** ** PROGRAM STARTED AT 2018-08-03 08:34:07.451
***** ** *** *** ** PROGRAM STARTED ON gold-node36
** **** ****** PROGRAM STARTED BY kraus
***** ** ** ** ** PROGRAM PROCESS ID 9078
**** ** ******* ** PROGRAM STARTED IN /mnt/scratch/kraus/CP2K/PBE-600ev-60e
v/PTW/PBE0-top/03
CP2K| version string: CP2K version 6.1
CP2K| source code revision number: svn:18464
CP2K| cp2kflags: libint fftw3 libxc parallel mpi3 scalapack libderiv_max_am1=5
CP2K| libint_max_am=6
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Tue Jul 31 08:52:17 CEST 2018
CP2K| Program compiled on gold
CP2K| Program compiled for local
CP2K| Data directory path /opt/packages/cp2k-6.1-lapack/data
CP2K| Input file name PBE-rh.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_MOLOPT
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 PBE-rh
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. SL
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 32
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name : Quad-Core AMD Opteron(tm) Processor 2350
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 16471660 16471660 16471740 16471680
MEMORY| MemFree 14903820 7532924 15279712 11755233
MEMORY| Buffers 150340 149200 159868 152445
MEMORY| Cached 843112 475684 8184972 3983904
MEMORY| Slab 37660 35196 60164 46700
MEMORY| SReclaimable 17612 16072 40784 27107
MEMORY| MemLikelyFree 15914884 15914688 15921840 15918690
*** 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]: 1092.872
CELL_TOP| Vector a [angstrom 8.222 0.000 0.000 |a| = 8.222
CELL_TOP| Vector b [angstrom 0.000 9.494 0.000 |b| = 9.494
CELL_TOP| Vector c [angstrom 0.000 0.000 14.000 |c| = 14.000
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]: 1092.872
CELL| Vector a [angstrom]: 8.222 0.000 0.000 |a| = 8.222
CELL| Vector b [angstrom]: 0.000 9.494 0.000 |b| = 9.494
CELL| Vector c [angstrom]: 0.000 0.000 14.000 |c| = 14.000
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]: 1092.872
CELL_REF| Vector a [angstrom 8.222 0.000 0.000 |a| = 8.222
CELL_REF| Vector b [angstrom 0.000 9.494 0.000 |b| = 9.494
CELL_REF| Vector c [angstrom 0.000 0.000 14.000 |c| = 14.000
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 - 2018) **
** **
*******************************************************************************
DFT| Spin unrestricted (spin-polarized) Kohn-Sham calculation UKS
DFT| Multiplicity 1
DFT| Number of spin states 2
DFT| Charge 0
DFT| Self-interaction correction (SIC) NO
DFT| Cutoffs: density 1.000000E-10
DFT| gradient 1.000000E-10
DFT| tau 1.000000E-10
DFT| cutoff_smoothing_range 0.000000E+00
DFT| XC density smoothing NONE
DFT| XC derivatives PW
FUNCTIONAL| ROUTINE=NEW
FUNCTIONAL| PBE:
FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
FUNCTIONAL| pp. 3865-3868, (1996)sx=0.750sc=1.000{spin polarized}
QS| Method: GPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 4
QS| Density cutoff [a.u.]: 300.0
QS| Multi grid cutoff [a.u.]: 1) grid level 300.0
QS| 2) grid level 100.0
QS| 3) grid level 33.3
QS| 4) grid level 11.1
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 30.0
QS| Consistent realspace mapping and integration
QS| Interaction thresholds: eps_pgf_orb: 1.0E-05
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-12
QS| eps_rho_gspace: 1.0E-10
QS| eps_rho_rspace: 1.0E-10
QS| eps_gvg_rspace: 1.0E-05
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 1.0E-07
ATOMIC KIND INFORMATION
1. Atomic kind: Rh Number of atoms: 12
Orbital Basis Set DZVP-MOLOPT-SR-GTH-q17
Number of orbital shell sets: 1
Number of orbital shells: 8
Number of primitive Cartesian functions: 6
Number of Cartesian basis functions: 31
Number of spherical basis functions: 26
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 3.157817 1.539794
2.683291 -0.458361
1.140786 -0.968173
0.492081 -0.117781
0.192544 0.011514
0.066487 0.015200
1 2 3s 3.157817 0.356075
2.683291 -0.119975
1.140786 -0.361168
0.492081 -0.101519
0.192544 0.097662
0.066487 0.073765
1 3 4s 3.157817 -0.268625
2.683291 0.630200
1.140786 -0.085495
0.492081 0.494797
0.192544 -0.612546
0.066487 0.163517
1 4 3px 3.157817 -4.216111
2.683291 3.825975
1.140786 1.056102
0.492081 0.173684
0.192544 0.002945
0.066487 0.000012
1 4 3py 3.157817 -4.216111
2.683291 3.825975
1.140786 1.056102
0.492081 0.173684
0.192544 0.002945
0.066487 0.000012
1 4 3pz 3.157817 -4.216111
2.683291 3.825975
1.140786 1.056102
0.492081 0.173684
0.192544 0.002945
0.066487 0.000012
1 5 4px 3.157817 -0.381016
2.683291 0.216072
1.140786 -0.232863
0.492081 0.123092
0.192544 0.076054
0.066487 0.027409
1 5 4py 3.157817 -0.381016
2.683291 0.216072
1.140786 -0.232863
0.492081 0.123092
0.192544 0.076054
0.066487 0.027409
1 5 4pz 3.157817 -0.381016
2.683291 0.216072
1.140786 -0.232863
0.492081 0.123092
0.192544 0.076054
0.066487 0.027409
1 6 4dx2 3.157817 -4.562076
2.683291 5.089389
1.140786 0.760441
0.492081 0.188610
0.192544 0.021838
0.066487 0.000653
1 6 4dxy 3.157817 -7.901747
2.683291 8.815080
1.140786 1.317123
0.492081 0.326681
0.192544 0.037825
0.066487 0.001131
1 6 4dxz 3.157817 -7.901747
2.683291 8.815080
1.140786 1.317123
0.492081 0.326681
0.192544 0.037825
0.066487 0.001131
1 6 4dy2 3.157817 -4.562076
2.683291 5.089389
1.140786 0.760441
0.492081 0.188610
0.192544 0.021838
0.066487 0.000653
1 6 4dyz 3.157817 -7.901747
2.683291 8.815080
1.140786 1.317123
0.492081 0.326681
0.192544 0.037825
0.066487 0.001131
1 6 4dz2 3.157817 -4.562076
2.683291 5.089389
1.140786 0.760441
0.492081 0.188610
0.192544 0.021838
0.066487 0.000653
1 7 5dx2 3.157817 -0.314422
2.683291 -0.237684
1.140786 -0.513261
0.492081 0.021629
0.192544 0.004380
0.066487 0.013541
1 7 5dxy 3.157817 -0.544595
2.683291 -0.411681
1.140786 -0.888994
0.492081 0.037463
0.192544 0.007587
0.066487 0.023454
1 7 5dxz 3.157817 -0.544595
2.683291 -0.411681
1.140786 -0.888994
0.492081 0.037463
0.192544 0.007587
0.066487 0.023454
1 7 5dy2 3.157817 -0.314422
2.683291 -0.237684
1.140786 -0.513261
0.492081 0.021629
0.192544 0.004380
0.066487 0.013541
1 7 5dyz 3.157817 -0.544595
2.683291 -0.411681
1.140786 -0.888994
0.492081 0.037463
0.192544 0.007587
0.066487 0.023454
1 7 5dz2 3.157817 -0.314422
2.683291 -0.237684
1.140786 -0.513261
0.492081 0.021629
0.192544 0.004380
0.066487 0.013541
1 8 5fx3 3.157817 1.887196
2.683291 -1.257302
1.140786 -1.028408
0.492081 -0.039294
0.192544 -0.017549
0.066487 0.002738
1 8 5fx2y 3.157817 4.219898
2.683291 -2.811414
1.140786 -2.299591
0.492081 -0.087865
0.192544 -0.039241
0.066487 0.006121
1 8 5fx2z 3.157817 4.219898
2.683291 -2.811414
1.140786 -2.299591
0.492081 -0.087865
0.192544 -0.039241
0.066487 0.006121
1 8 5fxy2 3.157817 4.219898
2.683291 -2.811414
1.140786 -2.299591
0.492081 -0.087865
0.192544 -0.039241
0.066487 0.006121
1 8 5fxyz 3.157817 7.309077
2.683291 -4.869511
1.140786 -3.983009
0.492081 -0.152187
0.192544 -0.067968
0.066487 0.010602
1 8 5fxz2 3.157817 4.219898
2.683291 -2.811414
1.140786 -2.299591
0.492081 -0.087865
0.192544 -0.039241
0.066487 0.006121
1 8 5fy3 3.157817 1.887196
2.683291 -1.257302
1.140786 -1.028408
0.492081 -0.039294
0.192544 -0.017549
0.066487 0.002738
1 8 5fy2z 3.157817 4.219898
2.683291 -2.811414
1.140786 -2.299591
0.492081 -0.087865
0.192544 -0.039241
0.066487 0.006121
1 8 5fyz2 3.157817 4.219898
2.683291 -2.811414
1.140786 -2.299591
0.492081 -0.087865
0.192544 -0.039241
0.066487 0.006121
1 8 5fz3 3.157817 1.887196
2.683291 -1.257302
1.140786 -1.028408
0.492081 -0.039294
0.192544 -0.017549
0.066487 0.002738
GTH Potential information for GTH-PBE-q17
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 2.834467
Electronic configuration (s p d ...): 3 6 8
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.420000 26.206793 -4.937383
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.345446 -0.452482 3.892804
3.892804 -5.025589
1 0.378380 -0.941112 -0.005699
-0.005699 0.006744
2 0.433747 1.574236 -3.012172
-3.012172 3.415482
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 1
- Atoms: 12
- Shell sets: 12
- Shells: 96
- Primitive Cartesian functions: 72
- Cartesian basis functions: 372
- Spherical basis functions: 312
Maximum angular momentum of- Orbital basis functions: 3
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 4
MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom
Atom Kind Element X Y Z Z(eff) Mass
1 1 Rh 45 0.681266 0.183675 4.265316 17.00 102.9055
2 1 Rh 45 3.421842 0.183887 4.265376 17.00 102.9055
3 1 Rh 45 6.162485 0.183936 4.265320 17.00 102.9055
4 1 Rh 45 2.051479 2.557486 4.265320 17.00 102.9055
5 1 Rh 45 4.792208 2.557424 4.265338 17.00 102.9055
6 1 Rh 45 7.532953 2.557257 4.265300 17.00 102.9055
7 1 Rh 45 0.681162 4.931030 4.265399 17.00 102.9055
8 1 Rh 45 3.421849 4.930833 4.265345 17.00 102.9055
9 1 Rh 45 6.162577 4.930816 4.265200 17.00 102.9055
10 1 Rh 45 2.051576 7.304363 4.265276 17.00 102.9055
11 1 Rh 45 4.792248 7.304448 4.265309 17.00 102.9055
12 1 Rh 45 7.532839 7.304548 4.265397 17.00 102.9055
SCF PARAMETERS Density guess: RESTART
--------------------------------------------------------
max_scf: 400
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-05
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
added MOs 12 12
--------------------------------------------------------
Mixing method: BROYDEN_MIXING
charge density mixing in g-space
--------------------------------------------------------
Smear method: FERMI_DIRAC
Electronic temperature [K]: 400.0
Electronic temperature [a.u.]: 1.27E-03
Accuracy threshold: 1.00E-10
--------------------------------------------------------
No outer SCF
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 32 processors
PW_GRID| Real space group dimensions 32 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 300.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -62 62 Points: 125
PW_GRID| Bounds 2 -72 71 Points: 144
PW_GRID| Bounds 3 -108 107 Points: 216
PW_GRID| Volume element (a.u.^3) 0.1897E-02 Volume (a.u.^3) 7375.0637
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 121500.0 121500 121500
PW_GRID| G-Rays 972.0 972 972
PW_GRID| Real Space Points 121500.0 124416 93312
PW_GRID| Information for grid number 2
PW_GRID| Grid distributed over 32 processors
PW_GRID| Real space group dimensions 32 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 100.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -36 35 Points: 72
PW_GRID| Bounds 2 -40 40 Points: 81
PW_GRID| Bounds 3 -60 59 Points: 120
PW_GRID| Volume element (a.u.^3) 0.1054E-01 Volume (a.u.^3) 7375.0637
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 21870.0 22248 21600
PW_GRID| G-Rays 303.8 309 300
PW_GRID| Real Space Points 21870.0 29160 19440
PW_GRID| Information for grid number 3
PW_GRID| Grid distributed over 32 processors
PW_GRID| Real space group dimensions 32 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 33.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -22 22 Points: 45
PW_GRID| Bounds 2 -24 23 Points: 48
PW_GRID| Bounds 3 -36 35 Points: 72
PW_GRID| Volume element (a.u.^3) 0.4742E-01 Volume (a.u.^3) 7375.0637
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 4860.0 5175 4590
PW_GRID| G-Rays 108.0 115 102
PW_GRID| Real Space Points 4860.0 6912 3456
PW_GRID| Information for grid number 4
PW_GRID| Grid distributed over 32 processors
PW_GRID| Real space group dimensions 4 8
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 11.1
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -12 11 Points: 24
PW_GRID| Bounds 2 -13 13 Points: 27
PW_GRID| Bounds 3 -20 19 Points: 40
PW_GRID| Volume element (a.u.^3) 0.2845 Volume (a.u.^3) 7375.0637
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 810.0 864 768
PW_GRID| G-Rays 33.8 36 32
PW_GRID| Real Space Points 810.0 960 720
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -62 62 Points: 125
RS_GRID| Bounds 2 -72 71 Points: 144
RS_GRID| Bounds 3 -108 107 Points: 216
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 8 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 27
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 90.0 90 90
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 81.0 81 81
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -36 35 Points: 72
RS_GRID| Bounds 2 -40 40 Points: 81
RS_GRID| Bounds 3 -60 59 Points: 120
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -22 22 Points: 45
RS_GRID| Bounds 2 -24 23 Points: 48
RS_GRID| Bounds 3 -36 35 Points: 72
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -12 11 Points: 24
RS_GRID| Bounds 2 -13 13 Points: 27
RS_GRID| Bounds 3 -20 19 Points: 40
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
HFX_INFO| Replica ID: 1
HFX_INFO| EPS_SCHWARZ: 1.0E-07
HFX_INFO| EPS_SCHWARZ_FORCES 1.0E-06
HFX_INFO| EPS_STORAGE_SCALING: 1.0E-01
HFX_INFO| NBINS: 64
HFX_INFO| BLOCK_SIZE: 1
HFX_INFO| FRACTION: 0.2500000000
HFX_INFO| Interaction Potential: TRUNCATED
HFX_INFO| Cutoff Radius [angstrom]: 3.0000000000
HFX_INFO| NUMBER_OF_SHELLS: AUTO
HFX_INFO| Number of periodic shells considered: -1
HFX_INFO| Number of periodic cells considered: 113
Spin 1
Number of electrons: 102
Number of occupied orbitals: 102
Number of molecular orbitals: 114
Spin 2
Number of electrons: 102
Number of occupied orbitals: 102
Number of molecular orbitals: 114
Number of orbital functions: 312
Number of independent orbital functions: 312
Extrapolation method: initial_guess
*** WARNING in qs_mo_io.F:798 :: The number of MOs on the restart unit is ***
*** greater than the number of the allocated MOs. The read MO set will be ***
*** truncated! ***
*** WARNING in qs_mo_io.F:798 :: The number of MOs on the restart unit is ***
*** greater than the number of the allocated MOs. The read MO set will be ***
*** truncated! ***
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 185
HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 47333325760000
HFX_MEM_INFO| Number of sph. ERI's calculated: 1407943056
HFX_MEM_INFO| Number of sph. ERI's stored in-core: 1407943056
HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0
HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0
HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 3591
HFX_MEM_INFO| Whereof max-vals [MiB]: 1
HFX_MEM_INFO| Total compression factor ERI's RAM: 2.99
HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0
HFX_MEM_INFO| Total compression factor ERI's disk: 0.00
HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0
HFX_MEM_INFO| Size of buffers [MiB]: 3
HFX_MEM_INFO| Number of periodic image cells considered: 113
HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 313
1 NoMix/Diag. 0.50E-01 ****** 0.08257580 -1322.4759951818 -1.32E+03
2 Broy./Diag. 0.50E-01 5.4 0.01258901 -1319.7223964960 2.75E+00
3 Broy./Diag. 0.50E-01 5.4 0.00832011 -1318.6486439634 1.07E+00
4 Broy./Diag. 0.50E-01 5.5 0.02251652 -1320.6330471508 -1.98E+00
5 Broy./Diag. 0.50E-01 5.5 0.00326999 -1324.3966175534 -3.76E+00
6 Broy./Diag. 0.50E-01 5.6 0.00358279 -1324.0835691889 3.13E-01
7 Broy./Diag. 0.50E-01 5.6 0.00705153 -1324.1107355967 -2.72E-02
8 Broy./Diag. 0.50E-01 5.6 0.01264122 -1323.2711514281 8.40E-01
9 Broy./Diag. 0.50E-01 5.6 0.02647912 -1322.4245152818 8.47E-01
10 Broy./Diag. 0.50E-01 5.6 0.04360029 -1322.1024217930 3.22E-01
11 Broy./Diag. 0.50E-01 5.6 0.05174426 -1321.8921712763 2.10E-01
12 Broy./Diag. 0.50E-01 5.6 0.06568933 -1321.8612407292 3.09E-02
13 Broy./Diag. 0.50E-01 5.6 0.05270014 -1321.7410930278 1.20E-01
14 Broy./Diag. 0.50E-01 5.6 0.03338576 -1321.8851846576 -1.44E-01
15 Broy./Diag. 0.50E-01 5.6 0.01338520 -1321.5941666849 2.91E-01
16 Broy./Diag. 0.50E-01 5.6 0.02091331 -1321.6094890451 -1.53E-02
17 Broy./Diag. 0.50E-01 5.6 0.04125929 -1322.6497098336 -1.04E+00
18 Broy./Diag. 0.50E-01 5.6 0.05572955 -1323.0890592440 -4.39E-01
19 Broy./Diag. 0.50E-01 5.6 0.02404327 -1323.7823204017 -6.93E-01
20 Broy./Diag. 0.50E-01 5.6 0.03462070 -1323.8161355762 -3.38E-02
21 Broy./Diag. 0.50E-01 5.5 0.20600769 -1321.5406961262 2.28E+00
22 Broy./Diag. 0.50E-01 5.6 0.13474730 -1319.7359117781 1.80E+00
23 Broy./Diag. 0.50E-01 5.6 0.12814100 -1321.6336704870 -1.90E+00
24 Broy./Diag. 0.50E-01 5.6 0.11782161 -1323.8844244951 -2.25E+00
25 Broy./Diag. 0.50E-01 5.6 0.24085700 -1323.7667470642 1.18E-01
26 Broy./Diag. 0.50E-01 5.6 0.24825560 -1323.5306979649 2.36E-01
27 Broy./Diag. 0.50E-01 5.6 0.13282502 -1323.7018216502 -1.71E-01
28 Broy./Diag. 0.50E-01 5.6 0.10216839 -1324.5245357873 -8.23E-01
29 Broy./Diag. 0.50E-01 5.6 0.09866093 -1325.3082499365 -7.84E-01
30 Broy./Diag. 0.50E-01 5.6 0.06714165 -1324.3111414547 9.97E-01
31 Broy./Diag. 0.50E-01 5.6 0.28363851 -1323.0772983831 1.23E+00
32 Broy./Diag. 0.50E-01 5.6 0.34894820 -1324.5820680513 -1.50E+00
33 Broy./Diag. 0.50E-01 5.5 0.21153765 -1326.5770558528 -1.99E+00
34 Broy./Diag. 0.50E-01 5.6 0.10492344 -1329.4485977309 -2.87E+00
35 Broy./Diag. 0.50E-01 5.6 0.09879253 -1330.0473912645 -5.99E-01
36 Broy./Diag. 0.50E-01 5.6 0.09446226 -1328.3543496253 1.69E+00
37 Broy./Diag. 0.50E-01 5.6 0.68833597 -1329.8372994769 -1.48E+00
38 Broy./Diag. 0.50E-01 5.6 0.70325157 -1332.7258037171 -2.89E+00
39 Broy./Diag. 0.50E-01 5.6 0.08853673 -1333.9305585086 -1.20E+00
40 Broy./Diag. 0.50E-01 5.6 0.05483461 -1332.3441589584 1.59E+00
41 Broy./Diag. 0.50E-01 5.5 0.11298132 -1327.0493387170 5.29E+00
42 Broy./Diag. 0.50E-01 5.5 0.70075329 -1322.3636825555 4.69E+00
43 Broy./Diag. 0.50E-01 5.6 0.22670450 -1328.4551919850 -6.09E+00
44 Broy./Diag. 0.50E-01 5.5 0.54601680 -1330.8955806677 -2.44E+00
45 Broy./Diag. 0.50E-01 5.6 0.22838012 -1331.6331225478 -7.38E-01
46 Broy./Diag. 0.50E-01 5.6 0.29034992 -1331.7808080449 -1.48E-01
47 Broy./Diag. 0.50E-01 5.6 0.18772113 -1330.5747694038 1.21E+00
48 Broy./Diag. 0.50E-01 5.5 0.13034727 -1330.2540382347 3.21E-01
49 Broy./Diag. 0.50E-01 5.6 0.41200275 -1330.3908252562 -1.37E-01
50 Broy./Diag. 0.50E-01 5.5 0.31707084 -1331.0842243599 -6.93E-01
51 Broy./Diag. 0.50E-01 5.6 0.16612291 -1330.2119264286 8.72E-01
52 Broy./Diag. 0.50E-01 5.6 0.27110412 -1326.9602266981 3.25E+00
53 Broy./Diag. 0.50E-01 5.6 0.14058969 -1325.1518524936 1.81E+00
54 Broy./Diag. 0.50E-01 5.6 0.27419037 -1324.3090123647 8.43E-01
55 Broy./Diag. 0.50E-01 5.5 0.51343832 -1326.1886651296 -1.88E+00
56 Broy./Diag. 0.50E-01 5.5 0.28614885 -1327.9286399174 -1.74E+00
57 Broy./Diag. 0.50E-01 5.5 0.44493551 -1326.2980314829 1.63E+00
58 Broy./Diag. 0.50E-01 5.6 0.35072349 -1322.2077909434 4.09E+00
59 Broy./Diag. 0.50E-01 5.6 0.38459862 -1321.1737930965 1.03E+00
60 Broy./Diag. 0.50E-01 5.6 0.16268152 -1321.8892811561 -7.15E-01
61 Broy./Diag. 0.50E-01 5.5 0.71263685 -1325.0689975860 -3.18E+00
62 Broy./Diag. 0.50E-01 5.5 0.33316615 -1326.5784716536 -1.51E+00
63 Broy./Diag. 0.50E-01 5.5 0.74919416 -1323.8590723715 2.72E+00
64 Broy./Diag. 0.50E-01 5.6 0.78962988 -1326.2065367057 -2.35E+00
65 Broy./Diag. 0.50E-01 5.6 0.25813818 -1330.3702123828 -4.16E+00
66 Broy./Diag. 0.50E-01 5.6 0.39747255 -1332.9027675408 -2.53E+00
67 Broy./Diag. 0.50E-01 5.6 0.36503585 -1330.5511346589 2.35E+00
68 Broy./Diag. 0.50E-01 5.5 0.88629858 -1325.6806208115 4.87E+00
69 Broy./Diag. 0.50E-01 5.5 0.14429942 -1323.7282766307 1.95E+00
70 Broy./Diag. 0.50E-01 5.5 0.49061055 -1323.0631597179 6.65E-01
71 Broy./Diag. 0.50E-01 5.5 0.16329788 -1321.5220297597 1.54E+00
72 Broy./Diag. 0.50E-01 5.5 0.20171614 -1320.4798485912 1.04E+00
73 Broy./Diag. 0.50E-01 5.5 0.25476072 -1321.0770786875 -5.97E-01
74 Broy./Diag. 0.50E-01 5.5 0.96871962 -1322.7706044232 -1.69E+00
75 Broy./Diag. 0.50E-01 5.5 0.95484574 -1321.4098610629 1.36E+00
76 Broy./Diag. 0.50E-01 5.6 0.12856099 -1322.8234155409 -1.41E+00
77 Broy./Diag. 0.50E-01 5.6 0.22400991 -1322.3694065332 4.54E-01
78 Broy./Diag. 0.50E-01 5.6 0.20183277 -1322.3778475641 -8.44E-03
79 Broy./Diag. 0.50E-01 5.5 0.64944332 -1322.6130946417 -2.35E-01
80 Broy./Diag. 0.50E-01 5.6 0.36101551 -1323.5509377353 -9.38E-01
81 Broy./Diag. 0.50E-01 5.5 0.89703779 -1323.2814055537 2.70E-01
82 Broy./Diag. 0.50E-01 5.6 0.20223912 -1322.6635958670 6.18E-01
83 Broy./Diag. 0.50E-01 5.6 0.18407386 -1321.6350279541 1.03E+00
84 Broy./Diag. 0.50E-01 5.5 0.89572445 -1322.1991983585 -5.64E-01
85 Broy./Diag. 0.50E-01 5.5 0.80753501 -1323.3641145808 -1.16E+00
86 Broy./Diag. 0.50E-01 5.6 0.71766796 -1326.6133868376 -3.25E+00
87 Broy./Diag. 0.50E-01 5.5 0.53267897 -1326.8772680211 -2.64E-01
88 Broy./Diag. 0.50E-01 5.5 0.86602766 -1324.8372093323 2.04E+00
89 Broy./Diag. 0.50E-01 5.5 0.76061471 -1323.4209564239 1.42E+00
90 Broy./Diag. 0.50E-01 5.6 0.57146151 -1323.2902409152 1.31E-01
91 Broy./Diag. 0.50E-01 5.6 0.22499421 -1323.0871692883 2.03E-01
92 Broy./Diag. 0.50E-01 5.6 0.17887174 -1323.0479827971 3.92E-02
93 Broy./Diag. 0.50E-01 5.6 0.12279224 -1322.6131668881 4.35E-01
94 Broy./Diag. 0.50E-01 5.6 0.90882192 -1322.1756597655 4.38E-01
95 Broy./Diag. 0.50E-01 5.5 0.91949602 -1322.8733164563 -6.98E-01
96 Broy./Diag. 0.50E-01 5.6 0.24063688 -1323.5513832658 -6.78E-01
97 Broy./Diag. 0.50E-01 5.6 0.17485472 -1323.0577980740 4.94E-01
98 Broy./Diag. 0.50E-01 5.6 0.18751144 -1322.5343435861 5.23E-01
99 Broy./Diag. 0.50E-01 5.6 0.18963385 -1322.1204885686 4.14E-01
100 Broy./Diag. 0.50E-01 5.6 0.10812181 -1322.5264281675 -4.06E-01
101 Broy./Diag. 0.50E-01 5.5 0.94687041 -1322.2342670048 2.92E-01
102 Broy./Diag. 0.50E-01 5.6 0.21890538 -1320.1871616147 2.05E+00
103 Broy./Diag. 0.50E-01 5.6 0.16886495 -1318.7652520258 1.42E+00
104 Broy./Diag. 0.50E-01 5.6 0.08337304 -1317.7170317181 1.05E+00
105 Broy./Diag. 0.50E-01 5.5 0.95678171 -1320.1274011718 -2.41E+00
106 Broy./Diag. 0.50E-01 5.5 0.46164039 -1322.5785765757 -2.45E+00
107 Broy./Diag. 0.50E-01 5.5 0.17084934 -1323.6742213096 -1.10E+00
108 Broy./Diag. 0.50E-01 5.6 0.08654443 -1323.7712580098 -9.70E-02
109 Broy./Diag. 0.50E-01 5.6 0.90091740 -1323.3887629178 3.82E-01
110 Broy./Diag. 0.50E-01 5.6 0.24673113 -1323.5269565641 -1.38E-01
111 Broy./Diag. 0.50E-01 5.6 0.18953983 -1323.1721507672 3.55E-01
112 Broy./Diag. 0.50E-01 5.6 0.89085461 -1323.0432923481 1.29E-01
113 Broy./Diag. 0.50E-01 5.6 0.22416790 -1322.2249794058 8.18E-01
114 Broy./Diag. 0.50E-01 5.6 0.08709325 -1321.4515334514 7.73E-01
115 Broy./Diag. 0.50E-01 5.5 0.85640294 -1321.2711637403 1.80E-01
116 Broy./Diag. 0.50E-01 5.6 0.28884222 -1323.9653753990 -2.69E+00
117 Broy./Diag. 0.50E-01 5.6 0.81441892 -1323.6460462384 3.19E-01
118 Broy./Diag. 0.50E-01 5.6 0.53899295 -1322.3268257314 1.32E+00
119 Broy./Diag. 0.50E-01 5.6 0.21667603 -1321.3298345381 9.97E-01
120 Broy./Diag. 0.50E-01 5.5 0.30848881 -1321.1126612937 2.17E-01
121 Broy./Diag. 0.50E-01 5.6 0.11554617 -1321.7461059195 -6.33E-01
122 Broy./Diag. 0.50E-01 5.6 0.12905421 -1321.4057893718 3.40E-01
123 Broy./Diag. 0.50E-01 5.6 0.63909892 -1321.4039293380 1.86E-03
124 Broy./Diag. 0.50E-01 5.6 0.93063776 -1322.7618061770 -1.36E+00
125 Broy./Diag. 0.50E-01 5.6 0.90604630 -1322.3999545775 3.62E-01
126 Broy./Diag. 0.50E-01 5.6 0.21391296 -1321.3475173787 1.05E+00
127 Broy./Diag. 0.50E-01 5.6 0.11033992 -1320.0051541541 1.34E+00
128 Broy./Diag. 0.50E-01 5.6 0.27834782 -1319.2444356581 7.61E-01
129 Broy./Diag. 0.50E-01 5.6 0.31711671 -1320.3086126714 -1.06E+00
130 Broy./Diag. 0.50E-01 5.5 0.75043711 -1321.1846232305 -8.76E-01
131 Broy./Diag. 0.50E-01 5.6 0.32949498 -1321.7119486478 -5.27E-01
132 Broy./Diag. 0.50E-01 5.6 0.62102073 -1321.0067531032 7.05E-01
133 Broy./Diag. 0.50E-01 5.6 0.46138347 -1321.8833663492 -8.77E-01
134 Broy./Diag. 0.50E-01 5.5 0.80936222 -1321.3712179537 5.12E-01
135 Broy./Diag. 0.50E-01 5.6 0.34757784 -1323.2346653042 -1.86E+00
136 Broy./Diag. 0.50E-01 5.6 0.14054828 -1323.0814203392 1.53E-01
137 Broy./Diag. 0.50E-01 5.6 0.11859091 -1322.4455887459 6.36E-01
138 Broy./Diag. 0.50E-01 5.6 0.17540750 -1322.4633615713 -1.78E-02
139 Broy./Diag. 0.50E-01 5.5 0.82902598 -1322.5665332723 -1.03E-01
140 Broy./Diag. 0.50E-01 5.5 0.27800056 -1322.4038873253 1.63E-01
141 Broy./Diag. 0.50E-01 5.6 0.31009211 -1321.8678006455 5.36E-01
142 Broy./Diag. 0.50E-01 5.6 0.77245142 -1322.4387313659 -5.71E-01
143 Broy./Diag. 0.50E-01 5.6 0.16874732 -1322.3068546290 1.32E-01
144 Broy./Diag. 0.50E-01 5.6 0.15847420 -1321.7270803589 5.80E-01
145 Broy./Diag. 0.50E-01 5.6 0.24124149 -1321.3246821740 4.02E-01
146 Broy./Diag. 0.50E-01 5.6 0.10078359 -1321.2147417960 1.10E-01
147 Broy./Diag. 0.50E-01 5.6 0.47642347 -1321.3382346915 -1.23E-01
148 Broy./Diag. 0.50E-01 5.6 0.36253848 -1321.7618036641 -4.24E-01
149 Broy./Diag. 0.50E-01 5.6 0.40974593 -1321.0507427730 7.11E-01
150 Broy./Diag. 0.50E-01 5.6 0.21727304 -1321.5831601579 -5.32E-01
151 Broy./Diag. 0.50E-01 5.6 0.40593254 -1322.8142188904 -1.23E+00
152 Broy./Diag. 0.50E-01 5.6 0.48848050 -1323.2153168617 -4.01E-01
153 Broy./Diag. 0.50E-01 5.6 0.35004377 -1321.7906984024 1.42E+00
154 Broy./Diag. 0.50E-01 5.5 0.88145282 -1321.3586574888 4.32E-01
155 Broy./Diag. 0.50E-01 5.6 0.83127644 -1323.3279758229 -1.97E+00
156 Broy./Diag. 0.50E-01 5.6 0.13260531 -1321.5872635287 1.74E+00
157 Broy./Diag. 0.50E-01 5.6 0.06816259 -1320.7840163702 8.03E-01
158 Broy./Diag. 0.50E-01 5.6 0.64046721 -1320.4881299268 2.96E-01
159 Broy./Diag. 0.50E-01 5.5 0.45102972 -1322.6002568607 -2.11E+00
160 Broy./Diag. 0.50E-01 5.5 0.54180299 -1321.1478979807 1.45E+00
161 Broy./Diag. 0.50E-01 5.5 0.94038662 -1322.7218504726 -1.57E+00
162 Broy./Diag. 0.50E-01 5.6 0.19933288 -1325.6591644552 -2.94E+00
163 Broy./Diag. 0.50E-01 5.6 0.87071532 -1325.4785437484 1.81E-01
164 Broy./Diag. 0.50E-01 5.6 0.14997060 -1323.3943324944 2.08E+00
165 Broy./Diag. 0.50E-01 5.6 0.13246678 -1323.0405692213 3.54E-01
166 Broy./Diag. 0.50E-01 5.6 0.25819051 -1321.6690522722 1.37E+00
167 Broy./Diag. 0.50E-01 5.5 0.36327838 -1320.9868586336 6.82E-01
168 Broy./Diag. 0.50E-01 5.6 0.60646955 -1320.4671108846 5.20E-01
169 Broy./Diag. 0.50E-01 5.5 0.93813850 -1322.6687593307 -2.20E+00
170 Broy./Diag. 0.50E-01 5.6 0.23292344 -1327.9440034457 -5.28E+00
171 Broy./Diag. 0.50E-01 5.6 0.30336585 -1327.8344919184 1.10E-01
172 Broy./Diag. 0.50E-01 5.6 0.33431144 -1325.2799907108 2.55E+00
173 Broy./Diag. 0.50E-01 5.6 0.08348495 -1323.8315727051 1.45E+00
174 Broy./Diag. 0.50E-01 5.6 0.33242929 -1323.5221307381 3.09E-01
175 Broy./Diag. 0.50E-01 5.5 0.86015947 -1322.0414054633 1.48E+00
176 Broy./Diag. 0.50E-01 5.6 0.38681977 -1321.5169036671 5.25E-01
177 Broy./Diag. 0.50E-01 5.6 0.24655394 -1323.2320028522 -1.72E+00
178 Broy./Diag. 0.50E-01 5.6 0.18361715 -1323.1931466200 3.89E-02
179 Broy./Diag. 0.50E-01 5.6 0.26883210 -1322.1415705062 1.05E+00
180 Broy./Diag. 0.50E-01 5.6 0.88859318 -1322.4815603921 -3.40E-01
181 Broy./Diag. 0.50E-01 5.5 0.27884014 -1322.8762548804 -3.95E-01
182 Broy./Diag. 0.50E-01 5.6 0.30672222 -1320.9499064873 1.93E+00
183 Broy./Diag. 0.50E-01 5.6 0.22933104 -1320.6582924512 2.92E-01
184 Broy./Diag. 0.50E-01 5.6 0.18807095 -1321.4802108594 -8.22E-01
185 Broy./Diag. 0.50E-01 5.6 0.12217673 -1321.6890430471 -2.09E-01
186 Broy./Diag. 0.50E-01 5.5 0.94155963 -1320.7889237932 9.00E-01
187 Broy./Diag. 0.50E-01 5.5 0.13751181 -1318.4971274831 2.29E+00
188 Broy./Diag. 0.50E-01 5.6 0.32990379 -1317.2183973130 1.28E+00
189 Broy./Diag. 0.50E-01 5.5 0.81084960 -1317.0526613805 1.66E-01
190 Broy./Diag. 0.50E-01 5.5 0.10593607 -1317.9028247605 -8.50E-01
191 Broy./Diag. 0.50E-01 5.5 0.46329084 -1318.4923445698 -5.90E-01
192 Broy./Diag. 0.50E-01 5.6 0.98170426 -1320.4142683641 -1.92E+00
193 Broy./Diag. 0.50E-01 5.6 0.24929697 -1323.2267991250 -2.81E+00
194 Broy./Diag. 0.50E-01 5.5 0.97163593 -1322.3291050106 8.98E-01
195 Broy./Diag. 0.50E-01 5.6 0.65217844 -1321.9378935174 3.91E-01
196 Broy./Diag. 0.50E-01 5.6 0.83281555 -1324.3660813289 -2.43E+00
197 Broy./Diag. 0.50E-01 5.6 0.83307492 -1323.6463121083 7.20E-01
198 Broy./Diag. 0.50E-01 5.6 0.41701851 -1325.2290334355 -1.58E+00
199 Broy./Diag. 0.50E-01 5.6 0.50445528 -1323.8996032767 1.33E+00
200 Broy./Diag. 0.50E-01 5.6 0.28848451 -1322.8394049751 1.06E+00
201 Broy./Diag. 0.50E-01 5.5 0.27201135 -1323.2390467165 -4.00E-01
202 Broy./Diag. 0.50E-01 5.6 0.82213497 -1321.6911574782 1.55E+00
203 Broy./Diag. 0.50E-01 5.6 0.81490607 -1322.1706766597 -4.80E-01
204 Broy./Diag. 0.50E-01 5.6 0.31685058 -1322.3845352259 -2.14E-01
205 Broy./Diag. 0.50E-01 5.6 0.18112063 -1322.8957428560 -5.11E-01
206 Broy./Diag. 0.50E-01 5.6 0.50062230 -1321.8275149637 1.07E+00
207 Broy./Diag. 0.50E-01 5.6 0.32340358 -1321.4078925763 4.20E-01
208 Broy./Diag. 0.50E-01 5.6 0.24113308 -1322.1021981456 -6.94E-01
209 Broy./Diag. 0.50E-01 5.6 0.07027078 -1322.1777907401 -7.56E-02
210 Broy./Diag. 0.50E-01 5.6 0.16711185 -1321.2687477091 9.09E-01
211 Broy./Diag. 0.50E-01 5.6 0.66808240 -1320.3874482092 8.81E-01
212 Broy./Diag. 0.50E-01 5.6 0.82122579 -1320.5014774173 -1.14E-01
213 Broy./Diag. 0.50E-01 5.5 0.13531015 -1322.0273688424 -1.53E+00
214 Broy./Diag. 0.50E-01 5.6 0.28101924 -1321.1644065610 8.63E-01
215 Broy./Diag. 0.50E-01 5.6 0.93266805 -1322.2130374198 -1.05E+00
216 Broy./Diag. 0.50E-01 5.6 0.24570415 -1321.8285320906 3.85E-01
217 Broy./Diag. 0.50E-01 5.6 0.84430420 -1322.9804378038 -1.15E+00
218 Broy./Diag. 0.50E-01 5.6 0.67780278 -1323.7399187882 -7.59E-01
219 Broy./Diag. 0.50E-01 5.6 0.79121532 -1325.1470789741 -1.41E+00
220 Broy./Diag. 0.50E-01 5.6 0.26249422 -1324.0130418106 1.13E+00
221 Broy./Diag. 0.50E-01 5.5 0.94203865 -1323.0240431896 9.89E-01
222 Broy./Diag. 0.50E-01 5.5 0.23047231 -1322.1667439145 8.57E-01
223 Broy./Diag. 0.50E-01 5.6 0.08817634 -1321.2266789467 9.40E-01
224 Broy./Diag. 0.50E-01 5.5 0.17233136 -1320.9291900094 2.97E-01
225 Broy./Diag. 0.50E-01 5.5 0.24165778 -1319.1580941679 1.77E+00
226 Broy./Diag. 0.50E-01 5.5 0.17391415 -1316.9652979346 2.19E+00
227 Broy./Diag. 0.50E-01 5.5 0.99047158 -1316.1368550187 8.28E-01
228 Broy./Diag. 0.50E-01 5.5 0.99114120 -1317.0622618411 -9.25E-01
229 Broy./Diag. 0.50E-01 5.6 0.27360440 -1321.4522338581 -4.39E+00
230 Broy./Diag. 0.50E-01 5.6 0.18646684 -1323.2047971854 -1.75E+00
231 Broy./Diag. 0.50E-01 5.6 0.30387640 -1322.5281018256 6.77E-01
232 Broy./Diag. 0.50E-01 5.6 0.09662115 -1321.1838492419 1.34E+00
233 Broy./Diag. 0.50E-01 5.6 0.11478887 -1320.9409348804 2.43E-01
234 Broy./Diag. 0.50E-01 5.6 0.25772619 -1320.8925602522 4.84E-02
235 Broy./Diag. 0.50E-01 5.5 0.87373801 -1320.4190185591 4.74E-01
236 Broy./Diag. 0.50E-01 5.6 0.29023304 -1322.6964208334 -2.28E+00
237 Broy./Diag. 0.50E-01 5.5 0.95648863 -1323.1841483354 -4.88E-01
238 Broy./Diag. 0.50E-01 5.6 0.08279290 -1321.2918968074 1.89E+00
239 Broy./Diag. 0.50E-01 5.6 0.94151896 -1320.4799407318 8.12E-01
240 Broy./Diag. 0.50E-01 5.6 0.20816656 -1320.1403142145 3.40E-01
241 Broy./Diag. 0.50E-01 5.6 0.28152989 -1320.8163666335 -6.76E-01
242 Broy./Diag. 0.50E-01 5.6 0.19206285 -1321.6218530566 -8.05E-01
243 Broy./Diag. 0.50E-01 5.5 0.24793127 -1321.5133438863 1.09E-01
244 Broy./Diag. 0.50E-01 5.6 0.70612188 -1322.0522645678 -5.39E-01
245 Broy./Diag. 0.50E-01 5.6 0.93486032 -1322.8680058742 -8.16E-01
246 Broy./Diag. 0.50E-01 5.6 0.41344172 -1321.7452625704 1.12E+00
247 Broy./Diag. 0.50E-01 5.5 0.89508939 -1320.4015861319 1.34E+00
248 Broy./Diag. 0.50E-01 5.5 0.72031358 -1319.3358141938 1.07E+00
249 Broy./Diag. 0.50E-01 5.5 0.35224539 -1320.2503402749 -9.15E-01
250 Broy./Diag. 0.50E-01 5.6 0.17819251 -1320.6167377655 -3.66E-01
251 Broy./Diag. 0.50E-01 5.6 0.11201202 -1320.4744714310 1.42E-01
252 Broy./Diag. 0.50E-01 5.6 0.21152357 -1320.5431650976 -6.87E-02
253 Broy./Diag. 0.50E-01 5.6 0.90210922 -1321.7049337862 -1.16E+00
254 Broy./Diag. 0.50E-01 5.6 0.91708183 -1322.2144789650 -5.10E-01
255 Broy./Diag. 0.50E-01 5.6 0.37118549 -1320.2920908603 1.92E+00
256 Broy./Diag. 0.50E-01 5.6 0.17101107 -1320.8382259517 -5.46E-01
257 Broy./Diag. 0.50E-01 5.6 0.23242153 -1321.1798952909 -3.42E-01
258 Broy./Diag. 0.50E-01 5.6 0.23631501 -1321.4912626804 -3.11E-01
259 Broy./Diag. 0.50E-01 5.6 0.23249865 -1321.1700950578 3.21E-01
260 Broy./Diag. 0.50E-01 5.6 0.34609449 -1321.5302597674 -3.60E-01
261 Broy./Diag. 0.50E-01 5.6 0.82328392 -1321.4941406688 3.61E-02
262 Broy./Diag. 0.50E-01 5.6 0.41645455 -1321.3187995985 1.75E-01
263 Broy./Diag. 0.50E-01 5.6 0.60229418 -1320.6637107180 6.55E-01
264 Broy./Diag. 0.50E-01 5.6 0.24064976 -1319.8624978856 8.01E-01
265 Broy./Diag. 0.50E-01 5.6 0.80409230 -1320.8924483635 -1.03E+00
266 Broy./Diag. 0.50E-01 5.6 0.24908367 -1323.0060900748 -2.11E+00
267 Broy./Diag. 0.50E-01 5.6 0.79322359 -1321.3443359078 1.66E+00
268 Broy./Diag. 0.50E-01 5.6 0.82433432 -1320.2880224204 1.06E+00
269 Broy./Diag. 0.50E-01 5.6 0.29103072 -1323.7958605949 -3.51E+00
270 Broy./Diag. 0.50E-01 5.5 0.92967470 -1324.1045154453 -3.09E-01
271 Broy./Diag. 0.50E-01 5.6 0.95157184 -1320.3066009077 3.80E+00
272 Broy./Diag. 0.50E-01 5.6 0.19303496 -1321.7049683472 -1.40E+00
273 Broy./Diag. 0.50E-01 5.6 0.10316114 -1322.4463002316 -7.41E-01
274 Broy./Diag. 0.50E-01 5.5 0.91437124 -1322.8067040984 -3.60E-01
275 Broy./Diag. 0.50E-01 5.6 0.73201570 -1324.2429696902 -1.44E+00
276 Broy./Diag. 0.50E-01 5.5 0.60405413 -1321.6464011927 2.60E+00
277 Broy./Diag. 0.50E-01 5.6 0.24905846 -1322.5938572801 -9.47E-01
278 Broy./Diag. 0.50E-01 5.5 0.98042894 -1323.5034581796 -9.10E-01
279 Broy./Diag. 0.50E-01 5.6 0.68590531 -1317.7832803166 5.72E+00
280 Broy./Diag. 0.50E-01 5.6 0.96817983 -1319.6730024272 -1.89E+00
281 Broy./Diag. 0.50E-01 5.5 0.91846096 -1321.0028248534 -1.33E+00
282 Broy./Diag. 0.50E-01 5.6 0.20927522 -1322.8364014659 -1.83E+00
283 Broy./Diag. 0.50E-01 5.5 0.82488018 -1320.0207992630 2.82E+00
284 Broy./Diag. 0.50E-01 5.5 0.73324361 -1317.8690701654 2.15E+00
285 Broy./Diag. 0.50E-01 5.6 0.36614885 -1321.6912083692 -3.82E+00
286 Broy./Diag. 0.50E-01 5.6 0.36513219 -1322.6258656409 -9.35E-01
287 Broy./Diag. 0.50E-01 5.6 0.16815544 -1322.6752072872 -4.93E-02
288 Broy./Diag. 0.50E-01 5.6 0.18609254 -1322.5573984393 1.18E-01
289 Broy./Diag. 0.50E-01 5.6 0.71396958 -1322.7327765290 -1.75E-01
290 Broy./Diag. 0.50E-01 5.6 0.15115993 -1323.0761848214 -3.43E-01
291 Broy./Diag. 0.50E-01 5.6 0.93122280 -1323.6754474216 -5.99E-01
292 Broy./Diag. 0.50E-01 5.6 0.91434302 -1326.0316331199 -2.36E+00
293 Broy./Diag. 0.50E-01 5.6 0.64718602 -1323.7484348953 2.28E+00
294 Broy./Diag. 0.50E-01 5.6 0.16850207 -1323.4878535482 2.61E-01
295 Broy./Diag. 0.50E-01 5.6 0.43030694 -1323.3788839167 1.09E-01
296 Broy./Diag. 0.50E-01 5.6 0.19675322 -1323.3860786050 -7.19E-03
297 Broy./Diag. 0.50E-01 5.5 0.55081884 -1321.9843724784 1.40E+00
298 Broy./Diag. 0.50E-01 5.6 0.23955229 -1324.1164131716 -2.13E+00
299 Broy./Diag. 0.50E-01 5.5 0.93573544 -1324.1348987189 -1.85E-02
300 Broy./Diag. 0.50E-01 5.6 0.41839847 -1323.2949347106 8.40E-01
301 Broy./Diag. 0.50E-01 5.5 0.20452944 -1323.0146354516 2.80E-01
302 Broy./Diag. 0.50E-01 5.6 0.12512807 -1323.0250996192 -1.05E-02
303 Broy./Diag. 0.50E-01 5.6 0.17048088 -1322.5858346388 4.39E-01
304 Broy./Diag. 0.50E-01 5.6 0.90124140 -1321.5556588460 1.03E+00
305 Broy./Diag. 0.50E-01 5.5 0.86259683 -1322.1104729557 -5.55E-01
306 Broy./Diag. 0.50E-01 5.6 0.64802541 -1323.4563374389 -1.35E+00
307 Broy./Diag. 0.50E-01 5.6 0.47584945 -1323.8307806977 -3.74E-01
308 Broy./Diag. 0.50E-01 5.6 0.39152124 -1323.6729765503 1.58E-01
309 Broy./Diag. 0.50E-01 5.6 0.22769243 -1322.9875619549 6.85E-01
310 Broy./Diag. 0.50E-01 5.6 0.27324595 -1322.0962764374 8.91E-01
311 Broy./Diag. 0.50E-01 5.6 0.80768432 -1321.5635884735 5.33E-01
312 Broy./Diag. 0.50E-01 5.6 0.17425021 -1324.2497626851 -2.69E+00
313 Broy./Diag. 0.50E-01 5.6 0.21190745 -1324.0435751455 2.06E-01
314 Broy./Diag. 0.50E-01 5.6 0.80357716 -1324.0967446407 -5.32E-02
315 Broy./Diag. 0.50E-01 5.5 0.43183445 -1323.1816759377 9.15E-01
316 Broy./Diag. 0.50E-01 5.6 0.40549797 -1323.4101263620 -2.28E-01
317 Broy./Diag. 0.50E-01 5.5 0.93346589 -1321.5262151549 1.88E+00
318 Broy./Diag. 0.50E-01 5.5 0.18685178 -1321.5447056165 -1.85E-02
319 Broy./Diag. 0.50E-01 5.5 0.14575230 -1322.1545520382 -6.10E-01
320 Broy./Diag. 0.50E-01 5.6 0.90102237 -1321.2170887509 9.37E-01
321 Broy./Diag. 0.50E-01 5.5 0.36562996 -1321.0221411095 1.95E-01
322 Broy./Diag. 0.50E-01 5.6 0.52231594 -1321.6173109181 -5.95E-01
323 Broy./Diag. 0.50E-01 5.6 0.87803472 -1322.4452555811 -8.28E-01
324 Broy./Diag. 0.50E-01 5.6 0.14605417 -1321.2381046245 1.21E+00
325 Broy./Diag. 0.50E-01 5.6 0.12494625 -1321.0446514399 1.93E-01
326 Broy./Diag. 0.50E-01 5.6 0.13932529 -1320.5851281317 4.60E-01
327 Broy./Diag. 0.50E-01 5.6 0.18803825 -1320.4968578909 8.83E-02
328 Broy./Diag. 0.50E-01 5.5 0.90743192 -1320.0189027081 4.78E-01
329 Broy./Diag. 0.50E-01 5.5 0.66374400 -1321.0000685849 -9.81E-01
330 Broy./Diag. 0.50E-01 5.5 0.18570299 -1319.5830195072 1.42E+00
331 Broy./Diag. 0.50E-01 5.6 0.72570684 -1319.8172319849 -2.34E-01
332 Broy./Diag. 0.50E-01 5.5 0.48306934 -1321.9065506482 -2.09E+00
333 Broy./Diag. 0.50E-01 5.6 0.24890991 -1323.5402140951 -1.63E+00
334 Broy./Diag. 0.50E-01 5.6 0.93136409 -1321.7106400442 1.83E+00
335 Broy./Diag. 0.50E-01 5.6 0.17198894 -1326.0353670503 -4.32E+00
336 Broy./Diag. 0.50E-01 5.6 0.10335030 -1323.8374166353 2.20E+00
337 Broy./Diag. 0.50E-01 5.5 0.27818340 -1322.4536666231 1.38E+00
338 Broy./Diag. 0.50E-01 5.6 0.13157679 -1320.9949246252 1.46E+00
339 Broy./Diag. 0.50E-01 5.6 0.94124755 -1320.2775899675 7.17E-01
340 Broy./Diag. 0.50E-01 5.6 0.60731303 -1320.2980648114 -2.05E-02
341 Broy./Diag. 0.50E-01 5.6 0.33865660 -1324.6089689656 -4.31E+00
342 Broy./Diag. 0.50E-01 5.6 0.23243120 -1324.7050197696 -9.61E-02
343 Broy./Diag. 0.50E-01 5.6 0.81982437 -1324.2115364103 4.93E-01
344 Broy./Diag. 0.50E-01 5.6 0.52758404 -1322.7453987414 1.47E+00
345 Broy./Diag. 0.50E-01 5.6 0.22777586 -1324.0473245532 -1.30E+00
346 Broy./Diag. 0.50E-01 5.5 0.97064573 -1321.8013521095 2.25E+00
347 Broy./Diag. 0.50E-01 5.6 0.38747115 -1318.6169255328 3.18E+00
348 Broy./Diag. 0.50E-01 5.6 0.83745200 -1321.1961056336 -2.58E+00
349 Broy./Diag. 0.50E-01 5.6 0.17327420 -1320.7853439508 4.11E-01
350 Broy./Diag. 0.50E-01 5.5 0.26150626 -1320.2075001527 5.78E-01
351 Broy./Diag. 0.50E-01 5.6 0.42651379 -1320.0775967520 1.30E-01
352 Broy./Diag. 0.50E-01 5.6 0.81362009 -1319.7807838180 2.97E-01
353 Broy./Diag. 0.50E-01 5.6 0.31499204 -1324.3872851329 -4.61E+00
354 Broy./Diag. 0.50E-01 5.5 0.74997287 -1324.5522259696 -1.65E-01
355 Broy./Diag. 0.50E-01 5.6 0.31025737 -1322.3429914648 2.21E+00
356 Broy./Diag. 0.50E-01 5.5 0.26571696 -1321.1637923444 1.18E+00
357 Broy./Diag. 0.50E-01 5.5 0.14803682 -1319.4313936991 1.73E+00
358 Broy./Diag. 0.50E-01 5.5 0.55085070 -1318.8000403816 6.31E-01
359 Broy./Diag. 0.50E-01 5.5 0.19561651 -1318.3553190933 4.45E-01
360 Broy./Diag. 0.50E-01 5.6 0.86923019 -1320.5712943163 -2.22E+00
361 Broy./Diag. 0.50E-01 5.5 0.95196636 -1322.2788272023 -1.71E+00
362 Broy./Diag. 0.50E-01 5.5 0.87778613 -1316.7312646825 5.55E+00
363 Broy./Diag. 0.50E-01 5.6 0.96418752 -1319.0033398330 -2.27E+00
364 Broy./Diag. 0.50E-01 5.6 0.28299624 -1321.2899899115 -2.29E+00
365 Broy./Diag. 0.50E-01 5.6 0.28289426 -1321.1102564015 1.80E-01
366 Broy./Diag. 0.50E-01 5.5 0.26410578 -1320.4954660160 6.15E-01
367 Broy./Diag. 0.50E-01 5.5 0.86554747 -1319.9443067533 5.51E-01
368 Broy./Diag. 0.50E-01 5.5 0.16614760 -1321.2327141326 -1.29E+00
369 Broy./Diag. 0.50E-01 5.6 0.85076761 -1321.6314314089 -3.99E-01
370 Broy./Diag. 0.50E-01 5.6 0.21486914 -1321.7579109707 -1.26E-01
371 Broy./Diag. 0.50E-01 5.6 0.21934295 -1321.7278485451 3.01E-02
372 Broy./Diag. 0.50E-01 5.6 0.51129048 -1321.8874252146 -1.60E-01
373 Broy./Diag. 0.50E-01 5.6 0.20862096 -1322.5611315884 -6.74E-01
374 Broy./Diag. 0.50E-01 5.6 0.14590302 -1322.4576853824 1.03E-01
375 Broy./Diag. 0.50E-01 5.6 0.19827541 -1322.1053456565 3.52E-01
376 Broy./Diag. 0.50E-01 5.6 0.62117457 -1321.3900466346 7.15E-01
377 Broy./Diag. 0.50E-01 5.6 0.63728006 -1320.6523782773 7.38E-01
378 Broy./Diag. 0.50E-01 5.6 0.26110701 -1319.6389249273 1.01E+00
379 Broy./Diag. 0.50E-01 5.6 0.26914392 -1320.8577923635 -1.22E+00
380 Broy./Diag. 0.50E-01 5.6 0.78335265 -1321.7866208903 -9.29E-01
381 Broy./Diag. 0.50E-01 5.6 0.32630035 -1318.3754643277 3.41E+00
382 Broy./Diag. 0.50E-01 5.5 0.93590353 -1317.8819467280 4.94E-01
383 Broy./Diag. 0.50E-01 5.5 0.80001283 -1320.8653064998 -2.98E+00
384 Broy./Diag. 0.50E-01 5.5 0.17568645 -1324.6141246871 -3.75E+00
385 Broy./Diag. 0.50E-01 5.6 0.11337196 -1325.3599698746 -7.46E-01
386 Broy./Diag. 0.50E-01 5.5 0.13119222 -1324.5681169702 7.92E-01
387 Broy./Diag. 0.50E-01 5.5 0.06336517 -1325.3600968998 -7.92E-01
388 Broy./Diag. 0.50E-01 5.6 0.23727911 -1325.4221147318 -6.20E-02
389 Broy./Diag. 0.50E-01 5.6 0.99239625 -1322.7947565259 2.63E+00
390 Broy./Diag. 0.50E-01 5.5 0.98883342 -1312.0741071314 1.07E+01
391 Broy./Diag. 0.50E-01 5.6 0.27826029 -1320.4786836855 -8.40E+00
392 Broy./Diag. 0.50E-01 5.6 0.21303872 -1321.4446201367 -9.66E-01
393 Broy./Diag. 0.50E-01 5.6 0.17863081 -1320.9698584691 4.75E-01
394 Broy./Diag. 0.50E-01 5.5 0.23995807 -1321.0498719823 -8.00E-02
395 Broy./Diag. 0.50E-01 5.5 0.23857065 -1322.1156521556 -1.07E+00
396 Broy./Diag. 0.50E-01 5.6 0.98143478 -1322.3735657345 -2.58E-01
397 Broy./Diag. 0.50E-01 5.6 0.38217566 -1319.3163545620 3.06E+00
398 Broy./Diag. 0.50E-01 5.6 0.20072186 -1318.2994646631 1.02E+00
399 Broy./Diag. 0.50E-01 5.6 0.18843120 -1318.1025493751 1.97E-01
400 Broy./Diag. 0.50E-01 5.5 0.29098035 -1318.4528713832 -3.50E-01
Leaving inner SCF loop after reaching 400 steps.
Electronic density on regular grids: -204.0000000022 -0.0000000022
Core density on regular grids: 203.9999999924 -0.0000000076
Total charge density on r-space grids: -0.0000000098
Total charge density g-space grids: -0.0000000098
Overlap energy of the core charge distribution: 0.00000000000001
Self energy of the core charge distribution: -2329.29699493287990
Core Hamiltonian energy: 548.33583450377080
Hartree energy: 597.59632559474153
Exchange-correlation energy: -103.53791717268329
Hartree-Fock Exchange energy: -31.55010493335874
Electronic entropic energy: -0.00090851010805
Fermi energy: -0.06805977296017
Total energy: -1318.45287138322146
*** WARNING in qs_scf.F:542 :: SCF run NOT converged ***
Integrated absolute spin density : 0.0002594377
WARNING: S**2 computation does not yet treat fractional occupied orbitals
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Rh 1 8.920876 8.920904 -0.841779 -0.000028
2 Rh 1 9.484853 9.484850 -1.969703 0.000003
3 Rh 1 6.183167 6.183108 4.633725 0.000059
4 Rh 1 9.824594 9.824594 -2.649187 -0.000000
5 Rh 1 8.350513 8.350555 0.298932 -0.000042
6 Rh 1 9.493928 9.493930 -1.987858 -0.000002
7 Rh 1 9.435628 9.435629 -1.871257 -0.000002
8 Rh 1 9.200776 9.200772 -1.401548 0.000004
9 Rh 1 9.057893 9.057892 -1.115785 0.000001
10 Rh 1 8.728985 8.728957 -0.457943 0.000028
11 Rh 1 8.631067 8.631084 -0.262151 -0.000018
12 Rh 1 4.687718 4.687727 7.624555 -0.000009
# Total charge and spin 101.999997 102.000003 -0.000000 -0.000005
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Rh 1 17.000 8.820 8.820 -0.000 -0.641
2 Rh 1 17.000 9.514 9.514 0.000 -2.029
3 Rh 1 17.000 6.289 6.288 0.000 4.423
4 Rh 1 17.000 9.909 9.909 -0.000 -2.817
5 Rh 1 17.000 8.275 8.275 -0.000 0.450
6 Rh 1 17.000 9.504 9.504 -0.000 -2.009
7 Rh 1 17.000 9.414 9.414 -0.000 -1.829
8 Rh 1 17.000 9.144 9.144 0.000 -1.288
9 Rh 1 17.000 8.993 8.993 -0.000 -0.985
10 Rh 1 17.000 8.645 8.645 0.000 -0.291
11 Rh 1 17.000 8.570 8.570 -0.000 -0.140
12 Rh 1 17.000 4.922 4.922 -0.000 7.157
Total Charge 0.001
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1318.452871383221463
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 26 x 18 x 26 7008768 100.0% 0.0% 0.0%
flops 26 x 32 x 26 37380096 100.0% 0.0% 0.0%
flops 26 x 26 x 18 1522362816 100.0% 0.0% 0.0%
flops 26 x 26 x 32 8119268352 100.0% 0.0% 0.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 9.686020E+09 100.0% 0.0% 0.0%
flops max/rank 745.817280E+06 100.0% 0.0% 0.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 251376 100.0% 0.0% 0.0%
number of processed stacks 96496 100.0% 0.0% 0.0%
average stack size 2.6 0.0 0.0
marketing flops 16.549605E+09
-------------------------------------------------------------------------------
# multiplications 804
max memory usage/rank 341.581824E+06
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 540288
MPI messages size (bytes):
total size 3.209746E+09
min size 0.000000E+00
max size 43.264000E+03
average size 5.940806E+03
MPI breakdown and total messages size (bytes):
size <= 128 269920 0
128 < size <= 8192 123788 786449664
8192 < size <= 32768 146468 2418450944
32768 < size <= 131072 112 4845568
131072 < size <= 4194304 0 0
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
*** WARNING in dbcsr/mm/dbcsr_mm.F:268 :: Using a non-square number of ***
*** MPI ranks might lead to poor performance. ***
*** Used ranks: 32 ***
*** Suggested: 36 64 ***
-------------------------------------------------------------------------------
MEMORY| Estimated peak process memory [MiB] 326
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 98880 cutoff [a.u.] 300.00
count for grid 2: 128424 cutoff [a.u.] 100.00
count for grid 3: 51688 cutoff [a.u.] 33.33
count for grid 4: 28916 cutoff [a.u.] 11.11
total gridlevel count : 307908
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 808
MP_Bcast 1490 159013.
MP_Allreduce 15730 52.
MP_Sync 4409
MP_Alltoall 39713 1904779.
MP_ISendRecv 198648 82166.
MP_Wait 325602
MP_comm_split 802
MP_ISend 96408 123246.
MP_IRecv 96408 122913.
MP_Recv 280 37440.
MP_Memory 81888
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- R E F E R E N C E S -
- -
-------------------------------------------------------------------------------
CP2K version 6.1, the CP2K developers group (2018).
CP2K is freely available from https://www.cp2k.org/ .
Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost.
Electronic Structure Calculations on Graphics Processing Units, John Wiley & Sons, Ltd, 173-190 (2016).
GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory.
http://dx.doi.org/10.1002/9781118670712.ch8
Borstnik, U; VandeVondele, J; Weber, V; Hutter, J.
PARALLEL COMPUTING, 40 (5-6), 47-58 (2014).
Sparse matrix multiplication: The distributed block-compressed sparse
row library.
http://dx.doi.org/10.1016/j.parco.2014.03.012
Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014).
CP2K: atomistic simulations of condensed matter systems.
http://dx.doi.org/10.1002/wcms.1159
Guidon, M; Hutter, J; VandeVondele, J.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5 (11), 3010-3021 (2009).
Robust Periodic Hartree-Fock Exchange for Large-Scale Simulations Using
Gaussian Basis Sets.
http://dx.doi.org/10.1021/ct900494g
Guidon, M; Schiffmann, F; Hutter, J; VandeVondele, J.
JOURNAL OF CHEMICAL PHYSICS, 128 (21), 214104 (2008).
Ab initio molecular dynamics using hybrid density functionals.
http://dx.doi.org/10.1063/1.2931945
VandeVondele, J; Hutter, J.
JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007).
Gaussian basis sets for accurate calculations on molecular systems in
gas and condensed phases.
http://dx.doi.org/10.1063/1.2770708
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
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
Perdew, JP; Burke, K; Ernzerhof, M.
PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996).
Generalized gradient approximation made simple.
http://dx.doi.org/10.1103/PhysRevLett.77.3865
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
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.04 0.05 32663.16 32663.50
qs_energies 1 2.0 0.00 0.00 32662.37 32662.70
scf_env_do_scf 1 3.0 0.00 0.00 32660.18 32660.50
scf_env_do_scf_inner_loop 400 4.0 0.04 0.08 32660.17 32660.50
qs_ks_update_qs_env 400 5.0 0.01 0.01 32049.71 32050.10
rebuild_ks_matrix 400 6.0 0.00 0.00 32049.29 32049.67
qs_ks_build_kohn_sham_matrix 400 7.0 0.12 0.14 32049.28 32049.67
hfx_ks_matrix 400 8.0 0.02 0.02 31036.69 31037.01
integrate_four_center 400 9.0 2.55 3.45 31036.60 31036.92
integrate_four_center_main 400 10.0 0.25 0.30 30449.52 30971.18
integrate_four_center_bin 31600 11.0 30449.27 30970.90 30449.27 30970.90
mp_sync 4409 10.8 570.95 1104.99 570.95 1104.99
pw_transfer 14809 9.5 2.79 3.14 749.91 789.19
fft_wrap_pw1pw2 14009 10.5 0.57 0.76 743.89 784.33
fft_wrap_pw1pw2_300 9203 11.6 46.20 67.24 701.33 735.14
fft3d_ps 14009 12.5 210.60 259.67 620.93 701.36
-------------------------------------------------------------------------------
The number of warnings for this run is : 4
-------------------------------------------------------------------------------
**** **** ****** ** PROGRAM ENDED AT 2018-08-03 17:38:32.168
***** ** *** *** ** PROGRAM RAN ON gold-node36
** **** ****** PROGRAM RAN BY kraus
***** ** ** ** ** PROGRAM PROCESS ID 9078
**** ** ******* ** PROGRAM STOPPED IN /mnt/scratch/kraus/CP2K/PBE-600ev-60e
v/PTW/PBE0-top/03
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