Error when using MO_CUBES
eft rsd
rashe... at gmail.com
Tue Apr 12 15:04:46 UTC 2016
Dear all,
When I use the MO_CUBES flag to find LUMO and HOMO of H2O I get the
following error:
*************************************************************************************************************************
*************************************************************************
*** 13:02:27 ERRORL2 in cp_dbcsr_cholesky:cp_dbcsr_cholesky_decompose ***
*** processor 0 :: err=-300 condition FAILED at line 123 ***
*************************************************************************
===== Routine Calling Stack =====
9 cp_dbcsr_cholesky_decompose
8 qs_ot_get_derivative
7 ot_mini
6 ot_eigensolver
5 make_lumo
4 scf_post_calculation_gpw
3 qs_energies_scf
2 qs_forces
1 CP2K
CP2K| condition FAILED at line 123
CP2K| Abnormal program termination, stopped by process number 0
CP2K| condition FAILED at line 123
CP2K| Abnormal program termination, stopped by process number 7
CP2K| condition FAILED at line 123
CP2K| Abnormal program termination, stopped by process number 2
CP2K| condition FAILED at line 123
CP2K| Abnormal program termination, stopped by process number 18
CP2K| condition FAILED at line 123
CP2K| Abnormal program termination, stopped by process number 19
CP2K| condition FAILED at line 123
CP2K| Abnormal program termination, stopped by process number 21
CP2K| condition FAILED at line 123
CP2K| Abnormal program termination, stopped by process number 20
CP2K| condition FAILED at line 123
CP2K| Abnormal program termination, stopped by process number 16
CP2K| condition FAILED at line 123
CP2K| Abnormal program termination, stopped by process number 1
CP2K| condition FAILED at line 123
CP2K| Abnormal program termination, stopped by process number 17
CP2K| condition FAILED at line 123
CP2K| Abnormal program termination, stopped by process number 23
CP2K| condition FAILED at line 123
CP2K| Abnormal program termination, stopped by process number 31
CP2K| condition FAILED at line 123
CP2K| Abnormal program termination, stopped by process number 27
CP2K| condition FAILED at line 123
CP2K| Abnormal program termination, stopped by process number 30
CP2K| condition FAILED at line 123
CP2K| Abnormal program termination, stopped by process number 29
**************************************************************************************************
The input file and output are attached. Apart from the &MO_CUBES block, I
have used the same parameters to calculate energy and optimized geometry of
the H2O alone and in the presence of other species and that ran OK. I need
to keep H2O and cell dimensions as they are in the input file to allow
inclusion of other species within the same cell.
Could someone please help point to the source of this error?
Thanks
eftrsd
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DBCSR| Multiplication driver SMM
DBCSR| Multiplication stack size 1000
DBCSR| Multiplication size stacks 0
DBCSR| Use subcommunicators T
DBCSR| Use MPI combined types F
DBCSR| Use MPI memory allocation T
DBCSR| Use Communication thread T
DBCSR| Communication thread load 100
**** **** ****** ** PROGRAM STARTED AT 2016-04-12 12:59:34.665
***** ** *** *** ** PROGRAM STARTED ON node003
** **** ****** PROGRAM STARTED BY
***** ** ** ** ** PROGRAM PROCESS ID 43085
**** ** ******* ** PROGRAM STARTED IN /panfs/panasas01.panfs.cluster/ppxer4
/H2O_MO
CP2K| version string: CP2K version 2.4.0
CP2K| source code revision number: 12993
CP2K| is freely available from http://www.cp2k.org/
CP2K| Program compiled at Wed Dec 11 08:49:25 GMT 2013
CP2K| Program compiled on login02
CP2K| Program compiled for Minerva-intelmpi
CP2K| Input file name cp2k.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name ./BASIS_SET
GLOBAL| Geminal file name BASIS_GEMINAL
GLOBAL| Potential file name ./GTH_POTENTIALS-05.07.13
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name H20
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Run type ENERGY_FORCE
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
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 32918140 32918140 32918140 32918140
MEMORY| MemFree 3424692 3424692 5139700 4282196
MEMORY| Buffers 170964 75624 170964 123294
MEMORY| Cached 27275824 25744928 27275824 26510376
MEMORY| Slab 500664 402204 500664 451434
MEMORY| SReclaimable 271400 178920 271400 225160
MEMORY| MemLikelyFree 31142880 31139172 31142880 31141026
*** 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.] -> [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]: 8000.000
CELL| Vector a [angstrom]: 20.000 0.000 0.000 |a| = 20.000
CELL| Vector b [angstrom]: 0.000 20.000 0.000 |b| = 20.000
CELL| Vector c [angstrom]: 0.000 0.000 20.000 |c| = 20.000
CELL| Angle (b,c), alpha [degree]: 90.000
CELL| Angle (a,c), beta [degree]: 90.000
CELL| Angle (a,b), gamma [degree]: 90.000
CELL| Orthorhombic: YES
CELL_REF| Volume [angstrom^3]: 8000.000
CELL_REF| Vector a [angstrom 20.000 0.000 0.000 |a| = 20.000
CELL_REF| Vector b [angstrom 0.000 20.000 0.000 |b| = 20.000
CELL_REF| Vector c [angstrom 0.000 0.000 20.000 |c| = 20.000
CELL_REF| Angle (b,c), alpha [degree]: 90.000
CELL_REF| Angle (a,c), beta [degree]: 90.000
CELL_REF| Angle (a,b), gamma [degree]: 90.000
CELL_REF| Orthorhombic: YES
CELL_TOP| Volume [angstrom^3]: 8000.000
CELL_TOP| Vector a [angstrom 20.000 0.000 0.000 |a| = 20.000
CELL_TOP| Vector b [angstrom 0.000 20.000 0.000 |b| = 20.000
CELL_TOP| Vector c [angstrom 0.000 0.000 20.000 |c| = 20.000
CELL_TOP| Angle (b,c), alpha [degree]: 90.000
CELL_TOP| Angle (a,c), beta [degree]: 90.000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000
CELL_TOP| Orthorhombic: YES
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K Developers Group (2000 - 2013) **
** **
*******************************************************************************
*** 12:59:35 WARNING in qs_environment:qs_init_subsys :: More added MOs ***
*** requested than available. The full set of unoccupied MOs will be used. ***
DFT| Spin restricted Kohn-Sham (RKS) calculation RKS
DFT| Multiplicity 1
DFT| Number of spin states 1
DFT| Charge 0
DFT| Self-interaction correction (SIC) NO
DFT| Cutoffs: density 1.000000E-10
DFT| gradient 1.000000E-10
DFT| tau 1.000000E-10
DFT| cutoff_smoothing_range 0.000000E+00
DFT| XC density smoothing NONE
DFT| XC derivatives SPLINE2
FUNCTIONAL| ROUTINE=NEW
FUNCTIONAL| PBE:
FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
FUNCTIONAL| pp. 3865-3868, (1996){spin unpolarized}
QS| Method: GPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 6
QS| Density cutoff [a.u.]: 250.0
QS| Multi grid cutoff [a.u.]: 1) grid level 250.0
QS| 2) grid level 83.3
QS| 3) grid level 27.8
QS| 4) grid level 9.3
QS| 5) grid level 3.1
QS| 6) grid level 1.0
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: O Number of atoms: 1
Orbital Basis Set TZV2PX-MOLOPT-GTH-q6
Number of orbital shell sets: 1
Number of orbital shells: 9
Number of primitive Cartesian functions: 7
Number of Cartesian basis functions: 34
Number of spherical basis functions: 29
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 12.015955 -0.284499
5.108150 -0.322498
2.048398 0.148191
0.832382 0.295475
0.352316 0.150829
0.142977 0.015788
0.046761 -0.000019
1 2 3s 12.015955 0.725622
5.108150 0.644384
2.048398 -0.157350
0.832382 -0.853528
0.352316 0.146068
0.142977 0.153978
0.046761 0.000658
1 3 4s 12.015955 1.228006
5.108150 1.271453
2.048398 -0.537390
0.832382 -1.759282
0.352316 1.533697
0.142977 -0.562509
0.046761 0.081954
1 4 3px 12.015955 1.192141
5.108150 1.354170
2.048398 0.897267
0.832382 0.408839
0.352316 0.116648
0.142977 0.022184
0.046761 0.000308
1 4 3py 12.015955 1.192141
5.108150 1.354170
2.048398 0.897267
0.832382 0.408839
0.352316 0.116648
0.142977 0.022184
0.046761 0.000308
1 4 3pz 12.015955 1.192141
5.108150 1.354170
2.048398 0.897267
0.832382 0.408839
0.352316 0.116648
0.142977 0.022184
0.046761 0.000308
1 5 4px 12.015955 -1.062381
5.108150 -1.285791
2.048398 -0.727000
0.832382 -0.522764
0.352316 0.182681
0.142977 0.087560
0.046761 0.000981
1 5 4py 12.015955 -1.062381
5.108150 -1.285791
2.048398 -0.727000
0.832382 -0.522764
0.352316 0.182681
0.142977 0.087560
0.046761 0.000981
1 5 4pz 12.015955 -1.062381
5.108150 -1.285791
2.048398 -0.727000
0.832382 -0.522764
0.352316 0.182681
0.142977 0.087560
0.046761 0.000981
1 6 5px 12.015955 -0.063722
5.108150 0.363638
2.048398 0.015152
0.832382 -0.083580
0.352316 0.692078
0.142977 -0.184312
0.046761 0.007664
1 6 5py 12.015955 -0.063722
5.108150 0.363638
2.048398 0.015152
0.832382 -0.083580
0.352316 0.692078
0.142977 -0.184312
0.046761 0.007664
1 6 5pz 12.015955 -0.063722
5.108150 0.363638
2.048398 0.015152
0.832382 -0.083580
0.352316 0.692078
0.142977 -0.184312
0.046761 0.007664
1 7 4dx2 12.015955 1.125955
5.108150 1.160468
2.048398 0.999335
0.832382 0.756334
0.352316 0.048604
0.142977 0.010378
0.046761 -0.000027
1 7 4dxy 12.015955 1.950212
5.108150 2.009990
2.048398 1.730899
0.832382 1.310009
0.352316 0.084185
0.142977 0.017974
0.046761 -0.000046
1 7 4dxz 12.015955 1.950212
5.108150 2.009990
2.048398 1.730899
0.832382 1.310009
0.352316 0.084185
0.142977 0.017974
0.046761 -0.000046
1 7 4dy2 12.015955 1.125955
5.108150 1.160468
2.048398 0.999335
0.832382 0.756334
0.352316 0.048604
0.142977 0.010378
0.046761 -0.000027
1 7 4dyz 12.015955 1.950212
5.108150 2.009990
2.048398 1.730899
0.832382 1.310009
0.352316 0.084185
0.142977 0.017974
0.046761 -0.000046
1 7 4dz2 12.015955 1.125955
5.108150 1.160468
2.048398 0.999335
0.832382 0.756334
0.352316 0.048604
0.142977 0.010378
0.046761 -0.000027
1 8 5dx2 12.015955 -2.135425
5.108150 0.581743
2.048398 -1.302492
0.832382 0.098118
0.352316 0.292085
0.142977 -0.022029
0.046761 -0.003795
1 8 5dxy 12.015955 -3.698665
5.108150 1.007608
2.048398 -2.255983
0.832382 0.169945
0.352316 0.505906
0.142977 -0.038155
0.046761 -0.006574
1 8 5dxz 12.015955 -3.698665
5.108150 1.007608
2.048398 -2.255983
0.832382 0.169945
0.352316 0.505906
0.142977 -0.038155
0.046761 -0.006574
1 8 5dy2 12.015955 -2.135425
5.108150 0.581743
2.048398 -1.302492
0.832382 0.098118
0.352316 0.292085
0.142977 -0.022029
0.046761 -0.003795
1 8 5dyz 12.015955 -3.698665
5.108150 1.007608
2.048398 -2.255983
0.832382 0.169945
0.352316 0.505906
0.142977 -0.038155
0.046761 -0.006574
1 8 5dz2 12.015955 -2.135425
5.108150 0.581743
2.048398 -1.302492
0.832382 0.098118
0.352316 0.292085
0.142977 -0.022029
0.046761 -0.003795
1 9 5fx3 12.015955 0.891313
5.108150 -0.377280
2.048398 2.370311
0.832382 0.676730
0.352316 -0.009050
0.142977 0.006059
0.046761 0.000044
1 9 5fx2y 12.015955 1.993037
5.108150 -0.843625
2.048398 5.300177
0.832382 1.513214
0.352316 -0.020236
0.142977 0.013549
0.046761 0.000099
1 9 5fx2z 12.015955 1.993037
5.108150 -0.843625
2.048398 5.300177
0.832382 1.513214
0.352316 -0.020236
0.142977 0.013549
0.046761 0.000099
1 9 5fxy2 12.015955 1.993037
5.108150 -0.843625
2.048398 5.300177
0.832382 1.513214
0.352316 -0.020236
0.142977 0.013549
0.046761 0.000099
1 9 5fxyz 12.015955 3.452041
5.108150 -1.461201
2.048398 9.180175
0.832382 2.620964
0.352316 -0.035049
0.142977 0.023467
0.046761 0.000172
1 9 5fxz2 12.015955 1.993037
5.108150 -0.843625
2.048398 5.300177
0.832382 1.513214
0.352316 -0.020236
0.142977 0.013549
0.046761 0.000099
1 9 5fy3 12.015955 0.891313
5.108150 -0.377280
2.048398 2.370311
0.832382 0.676730
0.352316 -0.009050
0.142977 0.006059
0.046761 0.000044
1 9 5fy2z 12.015955 1.993037
5.108150 -0.843625
2.048398 5.300177
0.832382 1.513214
0.352316 -0.020236
0.142977 0.013549
0.046761 0.000099
1 9 5fyz2 12.015955 1.993037
5.108150 -0.843625
2.048398 5.300177
0.832382 1.513214
0.352316 -0.020236
0.142977 0.013549
0.046761 0.000099
1 9 5fz3 12.015955 0.891313
5.108150 -0.377280
2.048398 2.370311
0.832382 0.676730
0.352316 -0.009050
0.142977 0.006059
0.046761 0.000044
Potential information for GTH-PBE-q6
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 8.360253
Electronic configuration (s p d ...): 2 4
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.244554 -16.667215 2.487311
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.220956 18.337458
1 0.211332
2. Atomic kind: H Number of atoms: 2
Orbital Basis Set TZV2PX-MOLOPT-GTH-q1
Number of orbital shell sets: 1
Number of orbital shells: 6
Number of primitive Cartesian functions: 7
Number of Cartesian basis functions: 15
Number of spherical basis functions: 14
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 11.478000 0.129129
3.700759 0.177012
1.446884 0.141285
0.716815 0.245670
0.247919 0.094768
0.066918 0.004062
0.021708 -0.000053
1 2 3s 11.478000 -0.079256
3.700759 -0.152992
1.446884 0.015066
0.716815 -0.331234
0.247919 0.210690
0.066918 0.058630
0.021708 -0.003429
1 3 4s 11.478000 -0.246880
3.700759 0.023016
1.446884 -1.109374
0.716815 1.524652
0.247919 -0.227968
0.066918 -0.037343
0.021708 0.005696
1 4 3px 11.478000 0.325290
3.700759 0.187466
1.446884 0.443300
0.716815 0.267738
0.247919 0.088285
0.066918 0.019092
0.021708 0.000629
1 4 3py 11.478000 0.325290
3.700759 0.187466
1.446884 0.443300
0.716815 0.267738
0.247919 0.088285
0.066918 0.019092
0.021708 0.000629
1 4 3pz 11.478000 0.325290
3.700759 0.187466
1.446884 0.443300
0.716815 0.267738
0.247919 0.088285
0.066918 0.019092
0.021708 0.000629
1 5 4px 11.478000 -1.727188
3.700759 -0.598393
1.446884 -3.813128
0.716815 1.901151
0.247919 -0.262425
0.066918 0.006339
0.021708 0.007345
1 5 4py 11.478000 -1.727188
3.700759 -0.598393
1.446884 -3.813128
0.716815 1.901151
0.247919 -0.262425
0.066918 0.006339
0.021708 0.007345
1 5 4pz 11.478000 -1.727188
3.700759 -0.598393
1.446884 -3.813128
0.716815 1.901151
0.247919 -0.262425
0.066918 0.006339
0.021708 0.007345
1 6 4dx2 11.478000 1.122827
3.700759 1.070407
1.446884 2.173380
0.716815 0.107950
0.247919 0.007293
0.066918 0.007845
0.021708 -0.000487
1 6 4dxy 11.478000 1.944794
3.700759 1.853999
1.446884 3.764405
0.716815 0.186975
0.247919 0.012631
0.066918 0.013587
0.021708 -0.000843
1 6 4dxz 11.478000 1.944794
3.700759 1.853999
1.446884 3.764405
0.716815 0.186975
0.247919 0.012631
0.066918 0.013587
0.021708 -0.000843
1 6 4dy2 11.478000 1.122827
3.700759 1.070407
1.446884 2.173380
0.716815 0.107950
0.247919 0.007293
0.066918 0.007845
0.021708 -0.000487
1 6 4dyz 11.478000 1.944794
3.700759 1.853999
1.446884 3.764405
0.716815 0.186975
0.247919 0.012631
0.066918 0.013587
0.021708 -0.000843
1 6 4dz2 11.478000 1.122827
3.700759 1.070407
1.446884 2.173380
0.716815 0.107950
0.247919 0.007293
0.066918 0.007845
0.021708 -0.000487
Potential information for GTH-PBE-q1
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 12.500000
Electronic configuration (s p d ...): 1
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.200000 -4.178900 0.724463
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 2
- Atoms: 3
- Shell sets: 3
- Shells: 21
- Primitive Cartesian functions: 21
- Cartesian basis functions: 64
- Spherical basis functions: 57
Maximum angular momentum of- Orbital basis functions: 3
- 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 8.000000 8.000000 9.999390 6.00 15.9994
2 2 H 1 8.766180 8.000000 10.594300 1.00 1.0079
3 2 H 1 7.233820 8.000000 10.594300 1.00 1.0079
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 800
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-08
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
added MOs 53 0
--------------------------------------------------------
Mixing method: BROYDEN_MIXING
charge density mixing in g-space
--------------------------------------------------------
Smear method: FERMI_DIRAC
Electronic temperature [K]: 300.0
Electronic temperature [a.u.]: 9.50E-04
Accuracy threshold: 1.00E-10
--------------------------------------------------------
Outer loop SCF in use
No variables optimised in outer loop
eps_scf 5.00E-09
max_scf 50
No outer loop optimization
step_size 5.00E-01
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.] 250.0
PW_GRID: spherical cutoff: NO
PW_GRID: Bounds 1 -135 134 Points: 270
PW_GRID: Bounds 2 -135 134 Points: 270
PW_GRID: Bounds 3 -135 134 Points: 270
PW_GRID: Volume element (a.u.^3) 0.2743E-02 Volume (a.u.^3) 53986.6767
PW_GRID: Grid span FULLSPACE
PW_GRID: Distribution Average Max Min
PW_GRID: G-Vectors 615093.8 615330 615060
PW_GRID: G-Rays 2278.1 2279 2278
PW_GRID: Real Space Points 615093.8 656100 583200
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.] 83.3
PW_GRID: spherical cutoff: NO
PW_GRID: Bounds 1 -80 79 Points: 160
PW_GRID: Bounds 2 -80 79 Points: 160
PW_GRID: Bounds 3 -80 79 Points: 160
PW_GRID: Volume element (a.u.^3) 0.1318E-01 Volume (a.u.^3) 53986.6767
PW_GRID: Grid span FULLSPACE
PW_GRID: Distribution Average Max Min
PW_GRID: G-Vectors 128000.0 128480 127680
PW_GRID: G-Rays 800.0 803 798
PW_GRID: Real Space Points 128000.0 128000 128000
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.] 27.8
PW_GRID: spherical cutoff: NO
PW_GRID: Bounds 1 -45 44 Points: 90
PW_GRID: Bounds 2 -45 44 Points: 90
PW_GRID: Bounds 3 -45 44 Points: 90
PW_GRID: Volume element (a.u.^3) 0.7406E-01 Volume (a.u.^3) 53986.6767
PW_GRID: Grid span FULLSPACE
PW_GRID: Distribution Average Max Min
PW_GRID: G-Vectors 22781.2 22860 22680
PW_GRID: G-Rays 253.1 254 252
PW_GRID: Real Space Points 22781.2 24300 16200
PW_GRID: Information for grid number 4
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.] 9.3
PW_GRID: spherical cutoff: NO
PW_GRID: Bounds 1 -27 26 Points: 54
PW_GRID: Bounds 2 -27 26 Points: 54
PW_GRID: Bounds 3 -27 26 Points: 54
PW_GRID: Volume element (a.u.^3) 0.3429 Volume (a.u.^3) 53986.6767
PW_GRID: Grid span FULLSPACE
PW_GRID: Distribution Average Max Min
PW_GRID: G-Vectors 4920.8 4968 4860
PW_GRID: G-Rays 91.1 92 90
PW_GRID: Real Space Points 4920.8 5832 2916
PW_GRID: Information for grid number 5
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.] 3.1
PW_GRID: spherical cutoff: NO
PW_GRID: Bounds 1 -15 14 Points: 30
PW_GRID: Bounds 2 -15 14 Points: 30
PW_GRID: Bounds 3 -15 14 Points: 30
PW_GRID: Volume element (a.u.^3) 2.000 Volume (a.u.^3) 53986.6767
PW_GRID: Grid span FULLSPACE
PW_GRID: Distribution Average Max Min
PW_GRID: G-Vectors 843.8 930 780
PW_GRID: G-Rays 28.1 31 26
PW_GRID: Real Space Points 843.8 960 630
PW_GRID: Information for grid number 6
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.] 1.0
PW_GRID: spherical cutoff: NO
PW_GRID: Bounds 1 -9 8 Points: 18
PW_GRID: Bounds 2 -9 8 Points: 18
PW_GRID: Bounds 3 -9 8 Points: 18
PW_GRID: Volume element (a.u.^3) 9.257 Volume (a.u.^3) 53986.6767
PW_GRID: Grid span FULLSPACE
PW_GRID: Distribution Average Max Min
PW_GRID: G-Vectors 182.2 216 162
PW_GRID: G-Rays 10.1 12 9
PW_GRID: Real Space Points 182.2 270 144
RS_GRID: Information for grid number 1
RS_GRID: Bounds 1 -135 134 Points: 270
RS_GRID: Bounds 2 -135 134 Points: 270
RS_GRID: Bounds 3 -135 134 Points: 270
RS_GRID: Real space distribution over 2 groups
RS_GRID: Real space distribution along direction 1
RS_GRID: Border size 25
RS_GRID: Real space distribution over 4 groups
RS_GRID: Real space distribution along direction 2
RS_GRID: Border size 25
RS_GRID: Real space distribution over 4 groups
RS_GRID: Real space distribution along direction 3
RS_GRID: Border size 25
RS_GRID: Distribution Average Max Min
RS_GRID: Planes 185.0 185 185
RS_GRID: Distribution Average Max Min
RS_GRID: Planes 117.5 118 117
RS_GRID: Distribution Average Max Min
RS_GRID: Planes 117.5 118 117
RS_GRID: Information for grid number 2
RS_GRID: Bounds 1 -80 79 Points: 160
RS_GRID: Bounds 2 -80 79 Points: 160
RS_GRID: Bounds 3 -80 79 Points: 160
RS_GRID: Real space distribution over 2 groups
RS_GRID: Real space distribution along direction 1
RS_GRID: Border size 27
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 4 groups
RS_GRID: Real space distribution along direction 3
RS_GRID: Border size 27
RS_GRID: Distribution Average Max Min
RS_GRID: Planes 134.0 134 134
RS_GRID: Distribution Average Max Min
RS_GRID: Planes 94.0 94 94
RS_GRID: Distribution Average Max Min
RS_GRID: Planes 94.0 94 94
RS_GRID: Information for grid number 3
RS_GRID: Bounds 1 -45 44 Points: 90
RS_GRID: Bounds 2 -45 44 Points: 90
RS_GRID: Bounds 3 -45 44 Points: 90
RS_GRID: Real space fully replicated
RS_GRID: Group size 1
RS_GRID: Information for grid number 4
RS_GRID: Bounds 1 -27 26 Points: 54
RS_GRID: Bounds 2 -27 26 Points: 54
RS_GRID: Bounds 3 -27 26 Points: 54
RS_GRID: Real space fully replicated
RS_GRID: Group size 1
RS_GRID: Information for grid number 5
RS_GRID: Bounds 1 -15 14 Points: 30
RS_GRID: Bounds 2 -15 14 Points: 30
RS_GRID: Bounds 3 -15 14 Points: 30
RS_GRID: Real space fully replicated
RS_GRID: Group size 1
RS_GRID: Information for grid number 6
RS_GRID: Bounds 1 -9 8 Points: 18
RS_GRID: Bounds 2 -9 8 Points: 18
RS_GRID: Bounds 3 -9 8 Points: 18
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 2 -1
1 1 -1
2 0 -1
3 0 -1
Sum 3 -1
DISTRIBUTION OF THE PARTICLES (COLUMNS)
Process col Number of particles Number of matrix columns
0 1 -1
1 1 -1
2 0 -1
3 1 -1
4 0 -1
5 0 -1
6 0 -1
7 0 -1
Sum 3 -1
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 32
Total number of matrix elements: 9017
Average number of particle pairs: 1
Maximum number of particle pairs: 12
Average number of matrix element: 282
Maximum number of matrix elements: 3402
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 6
Percentage non-zero blocks: 100.00
Average number of blocks per CPU: 1
Maximum number of blocks per CPU: 2
Average number of matrix elements per CPU: 71
Maximum number of matrix elements per CPU: 841
Number of electrons: 8
Number of occupied orbitals: 4
Number of molecular orbitals: 57
Number of orbital functions: 57
Number of independent orbital functions: 57
Extrapolation method: initial_guess
Atomic guess: The first density matrix is obtained in terms of atomic orbitals
and electronic configurations assigned to each atomic kind
Guess for atomic kind: O
Electronic structure
Total number of core electrons 2.00
Total number of valence electrons 6.00
Total number of electrons 8.00
Multiplicity not specified
S [ 2.00] 2.00
P 4.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 1.79121 -14.668139952288
2 2.56624 -14.430429946141
3 0.250640 -15.644764218111
4 0.171219E-01 -15.657016318319
5 0.528045E-03 -15.657069889814
6 0.208322E-05 -15.657069940334
7 0.216708E-06 -15.657069940335
Energy components [Hartree] Total Energy :: -15.657069940335
Band Energy :: -3.006956062800
Kinetic Energy :: 11.769433931013
Potential Energy :: -27.426503871348
Virial (-V/T) :: 2.330316311907
Core Energy :: -26.135275777638
XC Energy :: -3.152728459830
Coulomb Energy :: 13.630934297134
Total Pseudopotential Energy :: -37.939900281777
Local Pseudopotential Energy :: -39.212855955471
Nonlocal Pseudopotential Energy :: 1.272955673693
Confinement :: 0.351905731259
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.865709 -23.557151
1 1 4.000 -0.318884 -8.677283
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 0.363633E-02 -0.424359639014
2 0.457201E-03 -0.424374328003
3 0.158035E-04 -0.424374562686
4 0.544881E-08 -0.424374562963
Energy components [Hartree] Total Energy :: -0.424374562963
Band Energy :: -0.197817388557
Kinetic Energy :: 0.463739149097
Potential Energy :: -0.888113712060
Virial (-V/T) :: 1.915114809241
Core Energy :: -0.479953896523
XC Energy :: -0.245504363650
Coulomb Energy :: 0.301083697210
Total Pseudopotential Energy :: -0.962570132454
Local Pseudopotential Energy :: -0.962570132454
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.188770868335
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.197817 -5.382885
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
8 8.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999997 0.0000000003
Core density on regular grids: 7.9999999997 -0.0000000003
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
1 NoMix/Diag. 0.10E+00 2.6 0.55144780 -17.0543433880 -1.71E+01
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999997 0.0000000003
Core density on regular grids: 7.9999999997 -0.0000000003
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
2 Broy./Diag. 0.10E+00 2.7 0.02953422 -14.9178155509 2.14E+00
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999996 0.0000000004
Core density on regular grids: 7.9999999997 -0.0000000003
Total charge density on r-space grids: 0.0000000001
Total charge density g-space grids: 0.0000000001
3 Broy./Diag. 0.10E+00 2.8 0.16494794 -15.8880653018 -9.70E-01
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999996 0.0000000004
Core density on regular grids: 7.9999999997 -0.0000000003
Total charge density on r-space grids: 0.0000000001
Total charge density g-space grids: 0.0000000001
4 Broy./Diag. 0.10E+00 2.8 0.00647582 -17.0779931468 -1.19E+00
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999997 0.0000000003
Core density on regular grids: 7.9999999997 -0.0000000003
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
5 Broy./Diag. 0.10E+00 2.9 0.01786824 -17.0090960396 6.89E-02
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999997 0.0000000003
Core density on regular grids: 7.9999999997 -0.0000000003
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
6 Broy./Diag. 0.10E+00 2.8 0.00138194 -17.1433782228 -1.34E-01
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999997 0.0000000003
Core density on regular grids: 7.9999999997 -0.0000000003
Total charge density on r-space grids: 0.0000000001
Total charge density g-space grids: 0.0000000001
7 Broy./Diag. 0.10E+00 2.9 0.01659489 -17.1276889296 1.57E-02
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999997 0.0000000003
Core density on regular grids: 7.9999999997 -0.0000000003
Total charge density on r-space grids: 0.0000000001
Total charge density g-space grids: 0.0000000001
8 Broy./Diag. 0.10E+00 3.0 0.00053983 -17.2142931510 -8.66E-02
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999997 0.0000000003
Core density on regular grids: 7.9999999997 -0.0000000003
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
9 Broy./Diag. 0.10E+00 3.1 0.00431811 -17.2068707266 7.42E-03
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999997 0.0000000003
Core density on regular grids: 7.9999999997 -0.0000000003
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
10 Broy./Diag. 0.10E+00 2.7 0.00017944 -17.2180457127 -1.12E-02
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999997 0.0000000003
Core density on regular grids: 7.9999999997 -0.0000000003
Total charge density on r-space grids: 0.0000000001
Total charge density g-space grids: 0.0000000001
11 Broy./Diag. 0.10E+00 2.7 0.00356952 -17.2202331543 -2.19E-03
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999997 0.0000000003
Core density on regular grids: 7.9999999997 -0.0000000003
Total charge density on r-space grids: 0.0000000001
Total charge density g-space grids: 0.0000000001
12 Broy./Diag. 0.10E+00 2.8 0.00087068 -17.2296985165 -9.47E-03
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999997 0.0000000003
Core density on regular grids: 7.9999999997 -0.0000000003
Total charge density on r-space grids: 0.0000000001
Total charge density g-space grids: 0.0000000001
13 Broy./Diag. 0.10E+00 3.8 0.00542360 -17.2198084704 9.89E-03
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999997 0.0000000003
Core density on regular grids: 7.9999999997 -0.0000000003
Total charge density on r-space grids: 0.0000000001
Total charge density g-space grids: 0.0000000001
14 Broy./Diag. 0.10E+00 2.8 0.00102771 -17.2100169290 9.79E-03
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999997 0.0000000003
Core density on regular grids: 7.9999999997 -0.0000000003
Total charge density on r-space grids: 0.0000000001
Total charge density g-space grids: 0.0000000001
15 Broy./Diag. 0.10E+00 2.9 0.00266003 -17.2165246384 -6.51E-03
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999997 0.0000000003
Core density on regular grids: 7.9999999997 -0.0000000003
Total charge density on r-space grids: 0.0000000001
Total charge density g-space grids: 0.0000000001
16 Broy./Diag. 0.10E+00 2.9 0.00036402 -17.2241772339 -7.65E-03
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999997 0.0000000003
Core density on regular grids: 7.9999999997 -0.0000000003
Total charge density on r-space grids: 0.0000000001
Total charge density g-space grids: 0.0000000001
17 Broy./Diag. 0.10E+00 3.0 0.00110596 -17.2209335009 3.24E-03
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999997 0.0000000003
Core density on regular grids: 7.9999999997 -0.0000000003
Total charge density on r-space grids: 0.0000000001
Total charge density g-space grids: 0.0000000001
18 Broy./Diag. 0.10E+00 2.7 0.00003827 -17.2233213951 -2.39E-03
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999997 0.0000000003
Core density on regular grids: 7.9999999997 -0.0000000003
Total charge density on r-space grids: 0.0000000001
Total charge density g-space grids: 0.0000000001
19 Broy./Diag. 0.10E+00 2.8 0.00097096 -17.2241375463 -8.16E-04
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999997 0.0000000003
Core density on regular grids: 7.9999999997 -0.0000000003
Total charge density on r-space grids: 0.0000000001
Total charge density g-space grids: 0.0000000001
20 Broy./Diag. 0.10E+00 2.8 0.00003774 -17.2250576618 -9.20E-04
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999997 0.0000000003
Core density on regular grids: 7.9999999997 -0.0000000003
Total charge density on r-space grids: 0.0000000001
Total charge density g-space grids: 0.0000000001
21 Broy./Diag. 0.10E+00 2.8 0.00046139 -17.2236419684 1.42E-03
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999997 0.0000000003
Core density on regular grids: 7.9999999997 -0.0000000003
Total charge density on r-space grids: 0.0000000001
Total charge density g-space grids: 0.0000000001
22 Broy./Diag. 0.10E+00 2.8 0.00017114 -17.2224720211 1.17E-03
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999997 0.0000000003
Core density on regular grids: 7.9999999997 -0.0000000003
Total charge density on r-space grids: 0.0000000001
Total charge density g-space grids: 0.0000000001
23 Broy./Diag. 0.10E+00 2.9 0.00077558 -17.2230245150 -5.52E-04
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999997 0.0000000003
Core density on regular grids: 7.9999999997 -0.0000000003
Total charge density on r-space grids: 0.0000000001
Total charge density g-space grids: 0.0000000001
24 Broy./Diag. 0.10E+00 2.9 0.00010298 -17.2237933343 -7.69E-04
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999997 0.0000000003
Core density on regular grids: 7.9999999997 -0.0000000003
Total charge density on r-space grids: 0.0000000001
Total charge density g-space grids: 0.0000000001
25 Broy./Diag. 0.10E+00 3.0 0.00028623 -17.2234636782 3.30E-04
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999997 0.0000000003
Core density on regular grids: 7.9999999997 -0.0000000003
Total charge density on r-space grids: 0.0000000001
Total charge density g-space grids: 0.0000000001
26 Broy./Diag. 0.10E+00 2.7 0.00000349 -17.2231077527 3.56E-04
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999997 0.0000000003
Core density on regular grids: 7.9999999997 -0.0000000003
Total charge density on r-space grids: 0.0000000001
Total charge density g-space grids: 0.0000000001
27 Broy./Diag. 0.10E+00 2.7 0.00005760 -17.2232238226 -1.16E-04
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999997 0.0000000003
Core density on regular grids: 7.9999999997 -0.0000000003
Total charge density on r-space grids: 0.0000000001
Total charge density g-space grids: 0.0000000001
28 Broy./Diag. 0.10E+00 2.8 0.00001276 -17.2233814704 -1.58E-04
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999997 0.0000000003
Core density on regular grids: 7.9999999997 -0.0000000003
Total charge density on r-space grids: 0.0000000001
Total charge density g-space grids: 0.0000000001
29 Broy./Diag. 0.10E+00 2.8 0.00011476 -17.2232263156 1.55E-04
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999997 0.0000000003
Core density on regular grids: 7.9999999997 -0.0000000003
Total charge density on r-space grids: 0.0000000001
Total charge density g-space grids: 0.0000000001
30 Broy./Diag. 0.10E+00 2.8 0.00001845 -17.2230767135 1.50E-04
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999997 0.0000000003
Core density on regular grids: 7.9999999997 -0.0000000003
Total charge density on r-space grids: 0.0000000001
Total charge density g-space grids: 0.0000000001
31 Broy./Diag. 0.10E+00 2.9 0.00005122 -17.2231884268 -1.12E-04
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999997 0.0000000003
Core density on regular grids: 7.9999999997 -0.0000000003
Total charge density on r-space grids: 0.0000000001
Total charge density g-space grids: 0.0000000001
32 Broy./Diag. 0.10E+00 2.9 0.00000505 -17.2233249521 -1.37E-04
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999997 0.0000000003
Core density on regular grids: 7.9999999997 -0.0000000003
Total charge density on r-space grids: 0.0000000001
Total charge density g-space grids: 0.0000000001
33 Broy./Diag. 0.10E+00 3.0 0.00003504 -17.2232715550 5.34E-05
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999997 0.0000000003
Core density on regular grids: 7.9999999997 -0.0000000003
Total charge density on r-space grids: 0.0000000001
Total charge density g-space grids: 0.0000000001
34 Broy./Diag. 0.10E+00 2.7 0.00000306 -17.2232776272 -6.07E-06
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999997 0.0000000003
Core density on regular grids: 7.9999999997 -0.0000000003
Total charge density on r-space grids: 0.0000000001
Total charge density g-space grids: 0.0000000001
35 Broy./Diag. 0.10E+00 2.8 0.00005089 -17.2232980823 -2.05E-05
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999997 0.0000000003
Core density on regular grids: 7.9999999997 -0.0000000003
Total charge density on r-space grids: 0.0000000001
Total charge density g-space grids: 0.0000000001
36 Broy./Diag. 0.10E+00 2.8 0.00000766 -17.2233246219 -2.65E-05
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999997 0.0000000003
Core density on regular grids: 7.9999999997 -0.0000000003
Total charge density on r-space grids: 0.0000000001
Total charge density g-space grids: 0.0000000001
37 Broy./Diag. 0.10E+00 2.9 0.00004626 -17.2232934773 3.11E-05
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999997 0.0000000003
Core density on regular grids: 7.9999999997 -0.0000000003
Total charge density on r-space grids: 0.0000000001
Total charge density g-space grids: 0.0000000001
38 Broy./Diag. 0.10E+00 2.9 0.00000447 -17.2232684147 2.51E-05
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999997 0.0000000003
Core density on regular grids: 7.9999999997 -0.0000000003
Total charge density on r-space grids: 0.0000000001
Total charge density g-space grids: 0.0000000001
39 Broy./Diag. 0.10E+00 2.9 0.00000822 -17.2232854005 -1.70E-05
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999997 0.0000000003
Core density on regular grids: 7.9999999997 -0.0000000003
Total charge density on r-space grids: 0.0000000001
Total charge density g-space grids: 0.0000000001
40 Broy./Diag. 0.10E+00 2.9 0.00000114 -17.2233039879 -1.86E-05
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999997 0.0000000003
Core density on regular grids: 7.9999999997 -0.0000000003
Total charge density on r-space grids: 0.0000000001
Total charge density g-space grids: 0.0000000001
41 Broy./Diag. 0.10E+00 3.0 0.00000630 -17.2232999704 4.02E-06
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999997 0.0000000003
Core density on regular grids: 7.9999999997 -0.0000000003
Total charge density on r-space grids: 0.0000000001
Total charge density g-space grids: 0.0000000001
42 Broy./Diag. 0.10E+00 2.7 0.00000014 -17.2232924662 7.50E-06
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999997 0.0000000003
Core density on regular grids: 7.9999999997 -0.0000000003
Total charge density on r-space grids: 0.0000000001
Total charge density g-space grids: 0.0000000001
43 Broy./Diag. 0.10E+00 2.8 0.00000146 -17.2232948356 -2.37E-06
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999997 0.0000000003
Core density on regular grids: 7.9999999997 -0.0000000003
Total charge density on r-space grids: 0.0000000001
Total charge density g-space grids: 0.0000000001
44 Broy./Diag. 0.10E+00 2.8 0.00000020 -17.2232993690 -4.53E-06
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999997 0.0000000003
Core density on regular grids: 7.9999999997 -0.0000000003
Total charge density on r-space grids: 0.0000000001
Total charge density g-space grids: 0.0000000001
45 Broy./Diag. 0.10E+00 2.8 0.00000186 -17.2232951196 4.25E-06
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999997 0.0000000003
Core density on regular grids: 7.9999999997 -0.0000000003
Total charge density on r-space grids: 0.0000000001
Total charge density g-space grids: 0.0000000001
46 Broy./Diag. 0.10E+00 2.9 0.00000030 -17.2232918341 3.29E-06
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999997 0.0000000003
Core density on regular grids: 7.9999999997 -0.0000000003
Total charge density on r-space grids: 0.0000000001
Total charge density g-space grids: 0.0000000001
47 Broy./Diag. 0.10E+00 2.9 0.00000092 -17.2232952828 -3.45E-06
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999997 0.0000000003
Core density on regular grids: 7.9999999997 -0.0000000003
Total charge density on r-space grids: 0.0000000001
Total charge density g-space grids: 0.0000000001
48 Broy./Diag. 0.10E+00 3.0 0.00000017 -17.2232991854 -3.90E-06
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999997 0.0000000003
Core density on regular grids: 7.9999999997 -0.0000000003
Total charge density on r-space grids: 0.0000000001
Total charge density g-space grids: 0.0000000001
49 Broy./Diag. 0.10E+00 3.0 0.00000070 -17.2232979290 1.26E-06
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999997 0.0000000003
Core density on regular grids: 7.9999999997 -0.0000000003
Total charge density on r-space grids: 0.0000000001
Total charge density g-space grids: 0.0000000001
50 Broy./Diag. 0.10E+00 2.7 0.00000003 -17.2232974172 5.12E-07
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999997 0.0000000003
Core density on regular grids: 7.9999999997 -0.0000000003
Total charge density on r-space grids: 0.0000000001
Total charge density g-space grids: 0.0000000001
51 Broy./Diag. 0.10E+00 2.8 0.00000061 -17.2232981015 -6.84E-07
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999997 0.0000000003
Core density on regular grids: 7.9999999997 -0.0000000003
Total charge density on r-space grids: 0.0000000001
Total charge density g-space grids: 0.0000000001
52 Broy./Diag. 0.10E+00 2.8 0.00000008 -17.2232990462 -9.45E-07
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999997 0.0000000003
Core density on regular grids: 7.9999999997 -0.0000000003
Total charge density on r-space grids: 0.0000000001
Total charge density g-space grids: 0.0000000001
53 Broy./Diag. 0.10E+00 2.8 0.00000034 -17.2232981494 8.97E-07
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999997 0.0000000003
Core density on regular grids: 7.9999999997 -0.0000000003
Total charge density on r-space grids: 0.0000000001
Total charge density g-space grids: 0.0000000001
54 Broy./Diag. 0.10E+00 2.9 0.00000006 -17.2232973116 8.38E-07
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999997 0.0000000003
Core density on regular grids: 7.9999999997 -0.0000000003
Total charge density on r-space grids: 0.0000000001
Total charge density g-space grids: 0.0000000001
55 Broy./Diag. 0.10E+00 2.9 0.00000015 -17.2232977968 -4.85E-07
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999997 0.0000000003
Core density on regular grids: 7.9999999997 -0.0000000003
Total charge density on r-space grids: 0.0000000001
Total charge density g-space grids: 0.0000000001
56 Broy./Diag. 0.10E+00 2.9 0.00000003 -17.2232983197 -5.23E-07
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999997 0.0000000003
Core density on regular grids: 7.9999999997 -0.0000000003
Total charge density on r-space grids: 0.0000000001
Total charge density g-space grids: 0.0000000001
57 Broy./Diag. 0.10E+00 3.0 0.00000019 -17.2232982293 9.04E-08
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999999997 0.0000000003
Core density on regular grids: 7.9999999997 -0.0000000003
Total charge density on r-space grids: 0.0000000001
Total charge density g-space grids: 0.0000000001
58 Broy./Diag. 0.10E+00 2.7 2.4552E-09 -17.2232980759 1.53E-07
*** SCF run converged in 58 steps ***
Electronic density on regular grids: -7.9999999997 0.0000000003
Core density on regular grids: 7.9999999997 -0.0000000003
Total charge density on r-space grids: 0.0000000001
Total charge density g-space grids: 0.0000000001
Overlap energy of the core charge distribution: 0.00000004281439
Self energy of the core charge distribution: -44.34715499673766
Core Hamiltonian energy: 12.88444202156301
Hartree energy: 18.45901335386023
Exchange-correlation energy: -4.21959849744506
Electronic entropic energy: 0.00000000000000
Fermi energy: -0.02917298749002
Total energy: -17.22329807594509
outer SCF iter = 1 RMS gradient = 0.25E-08 energy = -17.2232980759
outer SCF loop converged in 1 iterations or 58 steps
MULLIKEN POPULATION ANALYSIS
# Atom Element Kind Atomic population Net charge
1 O 1 6.457065 -0.457065
2 H 2 0.771468 0.228532
3 H 2 0.771468 0.228532
# Total charge 8.000000 0.000000
Eigenvalues of the occupied subspace spin 1
and 53 added MO eigenvalues
---------------------------------------------
Fermi Energy [eV] : -0.793837
Lowest Eigenvalues of the unoccupied subspace spin 1
-----------------------------------------------------
*************************************************************************
*** 13:02:27 ERRORL2 in cp_dbcsr_cholesky:cp_dbcsr_cholesky_decompose ***
*** processor 0 :: err=-300 condition FAILED at line 123 ***
*************************************************************************
===== Routine Calling Stack =====
9 cp_dbcsr_cholesky_decompose
8 qs_ot_get_derivative
7 ot_mini
6 ot_eigensolver
5 make_lumo
4 scf_post_calculation_gpw
3 qs_energies_scf
2 qs_forces
1 CP2K
CP2K| condition FAILED at line 123
CP2K| Abnormal program termination, stopped by process number 0
CP2K| condition FAILED at line 123
CP2K| Abnormal program termination, stopped by process number 7
CP2K| condition FAILED at line 123
CP2K| Abnormal program termination, stopped by process number 2
CP2K| condition FAILED at line 123
CP2K| Abnormal program termination, stopped by process number 18
CP2K| condition FAILED at line 123
CP2K| Abnormal program termination, stopped by process number 19
CP2K| condition FAILED at line 123
CP2K| Abnormal program termination, stopped by process number 21
CP2K| condition FAILED at line 123
CP2K| Abnormal program termination, stopped by process number 20
CP2K| condition FAILED at line 123
CP2K| Abnormal program termination, stopped by process number 16
CP2K| condition FAILED at line 123
CP2K| Abnormal program termination, stopped by process number 1
CP2K| condition FAILED at line 123
CP2K| Abnormal program termination, stopped by process number 17
CP2K| condition FAILED at line 123
CP2K| Abnormal program termination, stopped by process number 23
CP2K| condition FAILED at line 123
CP2K| Abnormal program termination, stopped by process number 31
CP2K| condition FAILED at line 123
CP2K| Abnormal program termination, stopped by process number 27
CP2K| condition FAILED at line 123
CP2K| Abnormal program termination, stopped by process number 30
CP2K| condition FAILED at line 123
CP2K| Abnormal program termination, stopped by process number 29
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