Hello CP2K Community,
I’m running a calculation in CP2K (input and coordinates attached) and
encountering unusual SCF behavior. The SCF wavefunction optimization seems
to oscillate rather than converge steadily
I’ve attached the full input file (cr202.inp), the log, and the coordinates
(cr202.xyz) for reference. Any advice on improving SCF convergence would be
greatly appreciated.
Thank you,
Hamid
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DBCSR| CPU Multiplication driver SMM
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Multiplicative factor virtual images 1
DBCSR| Use multiplication densification T
DBCSR| Multiplication size stacks 3
DBCSR| Use memory pool for CPU allocation F
DBCSR| Number of 3D layers SINGLE
DBCSR| Use MPI memory allocation F
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
DBCSR| MPI: My node id 0
DBCSR| MPI: Number of nodes 25
DBCSR| OMP: Current number of threads 1
DBCSR| OMP: Max number of threads 1
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00
**** **** ****** ** PROGRAM STARTED AT 2025-11-17 18:34:41.625
***** ** *** *** ** PROGRAM STARTED ON hpc8
** **** ****** PROGRAM STARTED BY 98722002
***** ** ** ** ** PROGRAM PROCESS ID 24550
**** ** ******* ** PROGRAM STARTED IN /home/98722002/Desktop/WORK-DIRECTORY
/Cr2O/Cr2O2/01-geo-opt
CP2K| version string: CP2K version 8.0 (Development Version)
CP2K| source code revision number: git:14d32d5
CP2K| cp2kflags: omp libint fftw3 libxc pexsi parallel mpi3 scalapack quip smm_
CP2K| dnn smm spglib
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Mon Oct 11 13:42:10 +0330 2021
CP2K| Program compiled on HPC-BAHONAR
CP2K| Program compiled for local
CP2K| Data directory path /home/98722002/cp2k-2025.1/data
CP2K| Input file name geo_opt.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_MOLOPT
GLOBAL| Potential file name POTENTIAL
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name Cr2O2_hs.xyz
GLOBAL| Method name CP2K
GLOBAL| Project name Cr2O2_geo_opt_hs
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. SL
GLOBAL| Run type GEO_OPT
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 25
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name Intel(R) Xeon(R) CPU E5-2699 v4 @ 2.20GHz
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 131715400 131715400 131715400 131715400
MEMORY| MemFree 127894920 127894920 127894920 127894920
MEMORY| Buffers 0 0 0 0
MEMORY| Cached 366636 366636 366636 366636
MEMORY| Slab 602736 602736 602736 602736
MEMORY| SReclaimable 175904 175904 175904 175904
MEMORY| MemLikelyFree 128437460 128437460 128437460 128437460
*** 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]: 5832.000000
CELL_TOP| Vector a [angstrom 18.000 0.000 0.000 |a| = 18.000000
CELL_TOP| Vector b [angstrom 0.000 18.000 0.000 |b| = 18.000000
CELL_TOP| Vector c [angstrom 0.000 0.000 18.000 |c| = 18.000000
CELL_TOP| Angle (b,c), alpha [degree]: 90.000000
CELL_TOP| Angle (a,c), beta [degree]: 90.000000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000000
CELL_TOP| Numerically orthorhombic: YES
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Coordinate file <Cr2O2_hs.xyz> not found. *
* | *
* O/| *
* /| | *
* / \ topology.F:553 *
*******************************************************************************
===== Routine Calling Stack =====
3 coordinate_control
2 topology_control
1 CP2K
DBCSR| CPU Multiplication driver SMM
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Multiplicative factor virtual images 1
DBCSR| Use multiplication densification T
DBCSR| Multiplication size stacks 3
DBCSR| Use memory pool for CPU allocation F
DBCSR| Number of 3D layers SINGLE
DBCSR| Use MPI memory allocation F
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
DBCSR| MPI: My node id 0
DBCSR| MPI: Number of nodes 25
DBCSR| OMP: Current number of threads 1
DBCSR| OMP: Max number of threads 1
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00
**** **** ****** ** PROGRAM STARTED AT 2025-11-17 18:35:33.039
***** ** *** *** ** PROGRAM STARTED ON hpc8
** **** ****** PROGRAM STARTED BY 98722002
***** ** ** ** ** PROGRAM PROCESS ID 25301
**** ** ******* ** PROGRAM STARTED IN /home/98722002/Desktop/WORK-DIRECTORY
/Cr2O/Cr2O2/01-geo-opt
CP2K| version string: CP2K version 8.0 (Development Version)
CP2K| source code revision number: git:14d32d5
CP2K| cp2kflags: omp libint fftw3 libxc pexsi parallel mpi3 scalapack quip smm_
CP2K| dnn smm spglib
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Mon Oct 11 13:42:10 +0330 2021
CP2K| Program compiled on HPC-BAHONAR
CP2K| Program compiled for local
CP2K| Data directory path /home/98722002/cp2k-2025.1/data
CP2K| Input file name geo_opt.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_MOLOPT
GLOBAL| Potential file name POTENTIAL
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name Cr2O2_perturbed.xyz
GLOBAL| Method name CP2K
GLOBAL| Project name Cr2O2_geo_opt_hs
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. SL
GLOBAL| Run type GEO_OPT
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 25
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name Intel(R) Xeon(R) CPU E5-2699 v4 @ 2.20GHz
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 131715400 131715400 131715400 131715400
MEMORY| MemFree 127887332 127887332 127887332 127887332
MEMORY| Buffers 0 0 0 0
MEMORY| Cached 366396 366396 366396 366396
MEMORY| Slab 601876 601876 601876 601876
MEMORY| SReclaimable 175936 175936 175936 175936
MEMORY| MemLikelyFree 128429664 128429664 128429664 128429664
*** 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]: 5832.000000
CELL_TOP| Vector a [angstrom 18.000 0.000 0.000 |a| = 18.000000
CELL_TOP| Vector b [angstrom 0.000 18.000 0.000 |b| = 18.000000
CELL_TOP| Vector c [angstrom 0.000 0.000 18.000 |c| = 18.000000
CELL_TOP| Angle (b,c), alpha [degree]: 90.000000
CELL_TOP| Angle (a,c), beta [degree]: 90.000000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000000
CELL_TOP| Numerically orthorhombic: YES
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 5832.000000
CELL| Vector a [angstrom]: 18.000 0.000 0.000 |a| = 18.000000
CELL| Vector b [angstrom]: 0.000 18.000 0.000 |b| = 18.000000
CELL| Vector c [angstrom]: 0.000 0.000 18.000 |c| = 18.000000
CELL| Angle (b,c), alpha [degree]: 90.000000
CELL| Angle (a,c), beta [degree]: 90.000000
CELL| Angle (a,b), gamma [degree]: 90.000000
CELL| Numerically orthorhombic: YES
CELL_REF| Volume [angstrom^3]: 5832.000000
CELL_REF| Vector a [angstrom 18.000 0.000 0.000 |a| = 18.000000
CELL_REF| Vector b [angstrom 0.000 18.000 0.000 |b| = 18.000000
CELL_REF| Vector c [angstrom 0.000 0.000 18.000 |c| = 18.000000
CELL_REF| Angle (b,c), alpha [degree]: 90.000000
CELL_REF| Angle (a,c), beta [degree]: 90.000000
CELL_REF| Angle (a,b), gamma [degree]: 90.000000
CELL_REF| Numerically orthorhombic: YES
PW_GRID| Information for grid number 1
PW_GRID| Cutoff [a.u.] 9.8
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 0 49 Points: 50
PW_GRID| Bounds 2 0 49 Points: 50
PW_GRID| Bounds 3 0 49 Points: 50
PW_GRID| Volume element (a.u.^3) 0.3149 Volume (a.u.^3) 39356.2873
PW_GRID| Grid span HALFSPACE
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000 - 2020) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
*******************************************************************************
*** WARNING in qs_environment.F:1398 :: More added MOs requested for beta ***
*** spin than available. ***
*** WARNING in qs_environment.F:1412 :: More added MOs requested than ***
*** available. The full set of unoccupied MOs will be used. ***
DFT| Spin unrestricted (spin-polarized) Kohn-Sham calculation UKS
DFT| Multiplicity 5
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 SPLINE2_SMOOTH
FUNCTIONAL| ROUTINE=NEW
FUNCTIONAL| PBE:
FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
FUNCTIONAL| pp. 3865-3868, (1996){spin polarized}
vdW POTENTIAL| Pair Potential
vdW POTENTIAL| DFT-D3 (Version 3.1)
vdW POTENTIAL| Potential Form: S. Grimme et al, JCP 132: 154104 (2010)
vdW POTENTIAL| Zero Damping
vdW POTENTIAL| Cutoff Radius [Bohr]: 30.24
vdW POTENTIAL| s6 Scaling Factor: 1.0000
vdW POTENTIAL| sr6 Scaling Factor: 1.2170
vdW POTENTIAL| s8 Scaling Factor: 0.7220
vdW POTENTIAL| Cutoff for CN calculation: 0.1000E-05
QS| Method: GPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 16
QS| Density cutoff [a.u.]: 350.0
QS| Multi grid cutoff [a.u.]: 1) grid level 350.0
QS| 2) grid level 116.7
QS| 3) grid level 38.9
QS| 4) grid level 13.0
QS| 5) grid level 4.3
QS| 6) grid level 1.4
QS| 7) grid level 0.5
QS| 8) grid level 0.2
QS| 9) grid level 0.1
QS| 10) grid level 0.0
QS| 11) grid level 0.0
QS| 12) grid level 0.0
QS| 13) grid level 0.0
QS| 14) grid level 0.0
QS| 15) grid level 0.0
QS| 16) grid level 0.0
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 35.0
QS| Interaction thresholds: eps_pgf_orb: 1.0E-06
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-14
QS| eps_rho_gspace: 1.0E-12
QS| eps_rho_rspace: 1.0E-12
QS| eps_gvg_rspace: 1.0E-06
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 1.0E-08
ATOMIC KIND INFORMATION
1. Atomic kind: Cr Number of atoms: 2
Orbital Basis Set DZVP-MOLOPT-SR-GTH
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 8.512515 0.126460
4.473610 1.080707
1.935101 -0.760530
0.787756 -0.391003
0.293768 -0.022423
0.096285 -0.001860
1 2 3s 8.512515 0.018180
4.473610 0.208757
1.935101 -0.249521
0.787756 -0.322453
0.293768 0.045218
0.096285 0.128037
1 3 4s 8.512515 0.205143
4.473610 -0.138242
1.935101 0.372592
0.787756 0.960650
0.293768 -0.791655
0.096285 0.182494
1 4 3px 8.512515 -1.954941
4.473610 1.017769
1.935101 1.647939
0.787756 0.485995
0.293768 0.028412
0.096285 -0.000870
1 4 3py 8.512515 -1.954941
4.473610 1.017769
1.935101 1.647939
0.787756 0.485995
0.293768 0.028412
0.096285 -0.000870
1 4 3pz 8.512515 -1.954941
4.473610 1.017769
1.935101 1.647939
0.787756 0.485995
0.293768 0.028412
0.096285 -0.000870
1 5 4px 8.512515 0.372756
4.473610 -0.346706
1.935101 -0.561004
0.787756 -0.235843
0.293768 0.157642
0.096285 0.052262
1 5 4py 8.512515 0.372756
4.473610 -0.346706
1.935101 -0.561004
0.787756 -0.235843
0.293768 0.157642
0.096285 0.052262
1 5 4pz 8.512515 0.372756
4.473610 -0.346706
1.935101 -0.561004
0.787756 -0.235843
0.293768 0.157642
0.096285 0.052262
1 6 4dx2 8.512515 6.297955
4.473610 4.130970
1.935101 1.677825
0.787756 0.376500
0.293768 0.063478
0.096285 0.002750
1 6 4dxy 8.512515 10.908378
4.473610 7.155049
1.935101 2.906077
0.787756 0.652118
0.293768 0.109947
0.096285 0.004763
1 6 4dxz 8.512515 10.908378
4.473610 7.155049
1.935101 2.906077
0.787756 0.652118
0.293768 0.109947
0.096285 0.004763
1 6 4dy2 8.512515 6.297955
4.473610 4.130970
1.935101 1.677825
0.787756 0.376500
0.293768 0.063478
0.096285 0.002750
1 6 4dyz 8.512515 10.908378
4.473610 7.155049
1.935101 2.906077
0.787756 0.652118
0.293768 0.109947
0.096285 0.004763
1 6 4dz2 8.512515 6.297955
4.473610 4.130970
1.935101 1.677825
0.787756 0.376500
0.293768 0.063478
0.096285 0.002750
1 7 5dx2 8.512515 -3.923145
4.473610 -2.950628
1.935101 -1.031050
0.787756 -0.286301
0.293768 0.084178
0.096285 0.018598
1 7 5dxy 8.512515 -6.795087
4.473610 -5.110638
1.935101 -1.785830
0.787756 -0.495889
0.293768 0.145800
0.096285 0.032213
1 7 5dxz 8.512515 -6.795087
4.473610 -5.110638
1.935101 -1.785830
0.787756 -0.495889
0.293768 0.145800
0.096285 0.032213
1 7 5dy2 8.512515 -3.923145
4.473610 -2.950628
1.935101 -1.031050
0.787756 -0.286301
0.293768 0.084178
0.096285 0.018598
1 7 5dyz 8.512515 -6.795087
4.473610 -5.110638
1.935101 -1.785830
0.787756 -0.495889
0.293768 0.145800
0.096285 0.032213
1 7 5dz2 8.512515 -3.923145
4.473610 -2.950628
1.935101 -1.031050
0.787756 -0.286301
0.293768 0.084178
0.096285 0.018598
1 8 5fx3 8.512515 1.213057
4.473610 -1.189196
1.935101 -0.101075
0.787756 -0.365710
0.293768 -0.061998
0.096285 -0.000260
1 8 5fx2y 8.512515 2.712478
4.473610 -2.659122
1.935101 -0.226010
0.787756 -0.817753
0.293768 -0.138631
0.096285 -0.000582
1 8 5fx2z 8.512515 2.712478
4.473610 -2.659122
1.935101 -0.226010
0.787756 -0.817753
0.293768 -0.138631
0.096285 -0.000582
1 8 5fxy2 8.512515 2.712478
4.473610 -2.659122
1.935101 -0.226010
0.787756 -0.817753
0.293768 -0.138631
0.096285 -0.000582
1 8 5fxyz 8.512515 4.698150
4.473610 -4.605735
1.935101 -0.391460
0.787756 -1.416389
0.293768 -0.240116
0.096285 -0.001008
1 8 5fxz2 8.512515 2.712478
4.473610 -2.659122
1.935101 -0.226010
0.787756 -0.817753
0.293768 -0.138631
0.096285 -0.000582
1 8 5fy3 8.512515 1.213057
4.473610 -1.189196
1.935101 -0.101075
0.787756 -0.365710
0.293768 -0.061998
0.096285 -0.000260
1 8 5fy2z 8.512515 2.712478
4.473610 -2.659122
1.935101 -0.226010
0.787756 -0.817753
0.293768 -0.138631
0.096285 -0.000582
1 8 5fyz2 8.512515 2.712478
4.473610 -2.659122
1.935101 -0.226010
0.787756 -0.817753
0.293768 -0.138631
0.096285 -0.000582
1 8 5fz3 8.512515 1.213057
4.473610 -1.189196
1.935101 -0.101075
0.787756 -0.365710
0.293768 -0.061998
0.096285 -0.000260
GTH Potential information for GTH-PBE-q14
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: 3.652301
Electronic configuration (s p d ...): 3 6 5
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.370000 5.699658 -0.695486
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.313934 2.869955 4.974456
4.974456 -6.421996
1 0.240866 -4.476209 7.331414
7.331414 -8.674646
2 0.220286 -11.197116
2. Atomic kind: O Number of atoms: 2
Orbital Basis Set DZVP-MOLOPT-GTH
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 7
Number of Cartesian basis functions: 14
Number of spherical basis functions: 13
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 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 3 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 3 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 4 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 4 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 4 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 5 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 5 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 5 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 5 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 5 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 5 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
GTH 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
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 2
- Atoms: 4
- Shell sets: 4
- Shells: 26
- Primitive Cartesian functions: 26
- Cartesian basis functions: 90
- Spherical basis functions: 78
Maximum angular momentum of- Orbital basis functions: 3
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 3
MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom
Atom Kind Element X Y Z Z(eff) Mass
1 1 Cr 24 9.005742 8.982827 10.254383 14.0000 51.9961
2 2 O 8 9.015523 10.324585 8.985461 6.0000 15.9994
3 2 O 8 8.984478 7.675415 8.974502 6.0000 15.9994
4 1 Cr 24 9.004510 8.989150 7.745616 14.0000 51.9961
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 800
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-03
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
added MOs 56 60
--------------------------------------------------------
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
--------------------------------------------------------
No outer SCF
PW_GRID| Information for grid number 2
PW_GRID| Grid distributed over 25 processors
PW_GRID| Real space group dimensions 25 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 350.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -144 143 Points: 288
PW_GRID| Bounds 2 -144 143 Points: 288
PW_GRID| Bounds 3 -144 143 Points: 288
PW_GRID| Volume element (a.u.^3) 0.1648E-02 Volume (a.u.^3) 39356.2873
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 955514.9 955584 955296
PW_GRID| G-Rays 3317.8 3318 3317
PW_GRID| Real Space Points 955514.9 995328 912384
PW_GRID| Information for grid number 3
PW_GRID| Number of the reference grid 2
PW_GRID| Grid distributed over 25 processors
PW_GRID| Real space group dimensions 25 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 116.7
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -90 89 Points: 180
PW_GRID| Bounds 2 -90 89 Points: 180
PW_GRID| Bounds 3 -90 89 Points: 180
PW_GRID| Volume element (a.u.^3) 0.6748E-02 Volume (a.u.^3) 39356.2873
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 233280.0 233460 233100
PW_GRID| G-Rays 1296.0 1297 1295
PW_GRID| Real Space Points 233280.0 259200 226800
PW_GRID| Information for grid number 4
PW_GRID| Number of the reference grid 2
PW_GRID| Grid distributed over 25 processors
PW_GRID| Real space group dimensions 25 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 38.9
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -48 47 Points: 96
PW_GRID| Bounds 2 -48 47 Points: 96
PW_GRID| Bounds 3 -48 47 Points: 96
PW_GRID| Volume element (a.u.^3) 0.4448E-01 Volume (a.u.^3) 39356.2873
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 35389.4 35424 35328
PW_GRID| G-Rays 368.6 369 368
PW_GRID| Real Space Points 35389.4 36864 27648
PW_GRID| Information for grid number 5
PW_GRID| Number of the reference grid 2
PW_GRID| Grid distributed over 25 processors
PW_GRID| Real space group dimensions 25 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 13.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -30 29 Points: 60
PW_GRID| Bounds 2 -30 29 Points: 60
PW_GRID| Bounds 3 -30 29 Points: 60
PW_GRID| Volume element (a.u.^3) 0.1822 Volume (a.u.^3) 39356.2873
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 8640.0 8700 8580
PW_GRID| G-Rays 144.0 145 143
PW_GRID| Real Space Points 8640.0 10800 7200
PW_GRID| Information for grid number 6
PW_GRID| Number of the reference grid 2
PW_GRID| Grid distributed over 25 processors
PW_GRID| Real space group dimensions 25 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 4.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -16 15 Points: 32
PW_GRID| Bounds 2 -16 15 Points: 32
PW_GRID| Bounds 3 -16 15 Points: 32
PW_GRID| Volume element (a.u.^3) 1.201 Volume (a.u.^3) 39356.2873
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 1310.7 1344 1280
PW_GRID| G-Rays 41.0 42 40
PW_GRID| Real Space Points 1310.7 2048 1024
PW_GRID| Information for grid number 7
PW_GRID| Number of the reference grid 2
PW_GRID| Grid distributed over 25 processors
PW_GRID| Real space group dimensions 25 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 1.4
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -10 9 Points: 20
PW_GRID| Bounds 2 -10 9 Points: 20
PW_GRID| Bounds 3 -10 9 Points: 20
PW_GRID| Volume element (a.u.^3) 4.920 Volume (a.u.^3) 39356.2873
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 320.0 340 300
PW_GRID| G-Rays 16.0 17 15
PW_GRID| Real Space Points 320.0 400 0
PW_GRID| Information for grid number 8
PW_GRID| Number of the reference grid 2
PW_GRID| Grid distributed over 25 processors
PW_GRID| Real space group dimensions 25 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 0.5
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -6 5 Points: 12
PW_GRID| Bounds 2 -6 5 Points: 12
PW_GRID| Bounds 3 -6 5 Points: 12
PW_GRID| Volume element (a.u.^3) 22.78 Volume (a.u.^3) 39356.2873
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 69.1 84 48
PW_GRID| G-Rays 5.8 7 4
PW_GRID| Real Space Points 69.1 144 0
PW_GRID| Information for grid number 9
PW_GRID| Number of the reference grid 2
PW_GRID| Grid distributed over 25 processors
PW_GRID| Real space group dimensions 25 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 0.2
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -4 3 Points: 8
PW_GRID| Bounds 2 -4 3 Points: 8
PW_GRID| Bounds 3 -4 3 Points: 8
PW_GRID| Volume element (a.u.^3) 76.87 Volume (a.u.^3) 39356.2873
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 20.5 32 8
PW_GRID| G-Rays 2.6 4 1
PW_GRID| Real Space Points 20.5 64 0
PW_GRID| Information for grid number 10
PW_GRID| Number of the reference grid 2
PW_GRID| Grid distributed over 25 processors
PW_GRID| Real space group dimensions 25 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 0.1
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -2 1 Points: 4
PW_GRID| Bounds 2 -2 1 Points: 4
PW_GRID| Bounds 3 -2 1 Points: 4
PW_GRID| Volume element (a.u.^3) 614.9 Volume (a.u.^3) 39356.2873
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 2.6 4 0
PW_GRID| G-Rays 0.6 1 0
PW_GRID| Real Space Points 2.6 16 0
PW_GRID| Information for grid number 11
PW_GRID| Number of the reference grid 2
PW_GRID| Grid distributed over 25 processors
PW_GRID| Real space group dimensions 25 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 0.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -2 1 Points: 4
PW_GRID| Bounds 2 -2 1 Points: 4
PW_GRID| Bounds 3 -2 1 Points: 4
PW_GRID| Volume element (a.u.^3) 614.9 Volume (a.u.^3) 39356.2873
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 2.6 4 0
PW_GRID| G-Rays 0.6 1 0
PW_GRID| Real Space Points 2.6 16 0
PW_GRID| Information for grid number 12
PW_GRID| Number of the reference grid 2
PW_GRID| Grid distributed over 25 processors
PW_GRID| Real space group dimensions 25 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 0.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -1 0 Points: 2
PW_GRID| Bounds 2 -1 0 Points: 2
PW_GRID| Bounds 3 -1 0 Points: 2
PW_GRID| Volume element (a.u.^3) 4920. Volume (a.u.^3) 39356.2873
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 0.3 2 0
PW_GRID| G-Rays 0.2 1 0
PW_GRID| Real Space Points 0.3 4 0
PW_GRID| Information for grid number 13
PW_GRID| Number of the reference grid 2
PW_GRID| Grid distributed over 25 processors
PW_GRID| Real space group dimensions 25 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 0.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -1 0 Points: 2
PW_GRID| Bounds 2 -1 0 Points: 2
PW_GRID| Bounds 3 -1 0 Points: 2
PW_GRID| Volume element (a.u.^3) 4920. Volume (a.u.^3) 39356.2873
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 0.3 2 0
PW_GRID| G-Rays 0.2 1 0
PW_GRID| Real Space Points 0.3 4 0
PW_GRID| Information for grid number 14
PW_GRID| Number of the reference grid 2
PW_GRID| Grid distributed over 25 processors
PW_GRID| Real space group dimensions 25 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 0.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -1 0 Points: 2
PW_GRID| Bounds 2 -1 0 Points: 2
PW_GRID| Bounds 3 -1 0 Points: 2
PW_GRID| Volume element (a.u.^3) 4920. Volume (a.u.^3) 39356.2873
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 0.3 2 0
PW_GRID| G-Rays 0.2 1 0
PW_GRID| Real Space Points 0.3 4 0
PW_GRID| Information for grid number 15
PW_GRID| Number of the reference grid 2
PW_GRID| Grid distributed over 25 processors
PW_GRID| Real space group dimensions 25 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 0.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -1 0 Points: 2
PW_GRID| Bounds 2 -1 0 Points: 2
PW_GRID| Bounds 3 -1 0 Points: 2
PW_GRID| Volume element (a.u.^3) 4920. Volume (a.u.^3) 39356.2873
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 0.3 2 0
PW_GRID| G-Rays 0.2 1 0
PW_GRID| Real Space Points 0.3 4 0
PW_GRID| Information for grid number 16
PW_GRID| Number of the reference grid 2
PW_GRID| Grid distributed over 25 processors
PW_GRID| Real space group dimensions 25 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 0.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -1 0 Points: 2
PW_GRID| Bounds 2 -1 0 Points: 2
PW_GRID| Bounds 3 -1 0 Points: 2
PW_GRID| Volume element (a.u.^3) 4920. Volume (a.u.^3) 39356.2873
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 0.3 2 0
PW_GRID| G-Rays 0.2 1 0
PW_GRID| Real Space Points 0.3 4 0
PW_GRID| Information for grid number 17
PW_GRID| Number of the reference grid 2
PW_GRID| Grid distributed over 25 processors
PW_GRID| Real space group dimensions 25 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 0.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -1 0 Points: 2
PW_GRID| Bounds 2 -1 0 Points: 2
PW_GRID| Bounds 3 -1 0 Points: 2
PW_GRID| Volume element (a.u.^3) 4920. Volume (a.u.^3) 39356.2873
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 0.3 2 0
PW_GRID| G-Rays 0.2 1 0
PW_GRID| Real Space Points 0.3 4 0
POISSON| Solver MULTIPOLE (Bloechl)
POISSON| Periodicity NONE
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -144 143 Points: 288
RS_GRID| Bounds 2 -144 143 Points: 288
RS_GRID| Bounds 3 -144 143 Points: 288
RS_GRID| Real space distribution over 5 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 28
RS_GRID| Real space distribution over 5 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 28
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 113.6 114 113
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 113.6 114 113
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -90 89 Points: 180
RS_GRID| Bounds 2 -90 89 Points: 180
RS_GRID| Bounds 3 -90 89 Points: 180
RS_GRID| Real space distribution over 5 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 33
RS_GRID| Real space distribution over 5 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 33
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 102.0 102 102
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 102.0 102 102
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -48 47 Points: 96
RS_GRID| Bounds 2 -48 47 Points: 96
RS_GRID| Bounds 3 -48 47 Points: 96
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 5
RS_GRID| Bounds 1 -30 29 Points: 60
RS_GRID| Bounds 2 -30 29 Points: 60
RS_GRID| Bounds 3 -30 29 Points: 60
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 6
RS_GRID| Bounds 1 -16 15 Points: 32
RS_GRID| Bounds 2 -16 15 Points: 32
RS_GRID| Bounds 3 -16 15 Points: 32
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 7
RS_GRID| Bounds 1 -10 9 Points: 20
RS_GRID| Bounds 2 -10 9 Points: 20
RS_GRID| Bounds 3 -10 9 Points: 20
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 8
RS_GRID| Bounds 1 -6 5 Points: 12
RS_GRID| Bounds 2 -6 5 Points: 12
RS_GRID| Bounds 3 -6 5 Points: 12
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 9
RS_GRID| Bounds 1 -4 3 Points: 8
RS_GRID| Bounds 2 -4 3 Points: 8
RS_GRID| Bounds 3 -4 3 Points: 8
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 10
RS_GRID| Bounds 1 -2 1 Points: 4
RS_GRID| Bounds 2 -2 1 Points: 4
RS_GRID| Bounds 3 -2 1 Points: 4
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 11
RS_GRID| Bounds 1 -2 1 Points: 4
RS_GRID| Bounds 2 -2 1 Points: 4
RS_GRID| Bounds 3 -2 1 Points: 4
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 12
RS_GRID| Bounds 1 -1 0 Points: 2
RS_GRID| Bounds 2 -1 0 Points: 2
RS_GRID| Bounds 3 -1 0 Points: 2
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 13
RS_GRID| Bounds 1 -1 0 Points: 2
RS_GRID| Bounds 2 -1 0 Points: 2
RS_GRID| Bounds 3 -1 0 Points: 2
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 14
RS_GRID| Bounds 1 -1 0 Points: 2
RS_GRID| Bounds 2 -1 0 Points: 2
RS_GRID| Bounds 3 -1 0 Points: 2
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 15
RS_GRID| Bounds 1 -1 0 Points: 2
RS_GRID| Bounds 2 -1 0 Points: 2
RS_GRID| Bounds 3 -1 0 Points: 2
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 16
RS_GRID| Bounds 1 -1 0 Points: 2
RS_GRID| Bounds 2 -1 0 Points: 2
RS_GRID| Bounds 3 -1 0 Points: 2
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 17
RS_GRID| Bounds 1 -1 0 Points: 2
RS_GRID| Bounds 2 -1 0 Points: 2
RS_GRID| Bounds 3 -1 0 Points: 2
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
BFGS| Use rational function optimization for step estimation: NO
BFGS| Use model Hessian for initial guess: YES
BFGS| Restart Hessian: NO
BFGS| Trust radius: 0.472
*******************************************************************************
*** STARTING GEOMETRY OPTIMIZATION ***
*** BFGS ***
*******************************************************************************
Spin 1
Number of electrons: 22
Number of occupied orbitals: 22
Number of molecular orbitals: 78
Spin 2
Number of electrons: 18
Number of occupied orbitals: 18
Number of molecular orbitals: 78
Number of orbital functions: 78
Number of independent orbital functions: 78
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: Cr
Electronic structure
Total number of core electrons 10.00
Total number of valence electrons 14.00
Total number of electrons 24.00
Multiplicity quintet
Alpha Electrons
S [ 1.00 1.00] 1.00 0.50
P [ 3.00] 3.00
D 4.50
Beta Electrons
S [ 1.00 1.00] 1.00 0.50
P [ 3.00] 3.00
D 0.50
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 2.39422 -84.152823700860
2 7.21593 -80.841420087956
3 2.70002 -85.967422895911
4 2.06802 -86.128680676438
5 1.20026 -86.227356026915
6 1.29608 -86.222111141241
7 0.251744 -86.295319680050
8 0.348184 -86.292591755568
9 0.308293 -86.294110689322
10 0.302589 -86.294694582420
11 0.303797 -86.294659554513
12 0.334879 -86.292019579774
13 0.315688 -86.293758593409
14 0.583173 -86.261515016000
15 0.227583 -86.308186293740
16 0.227365 -86.308197551103
17 0.227209 -86.308202935786
18 0.227494 -86.308197344507
19 0.227891 -86.308184581827
20 0.169200 -86.309231135162
21 0.567721E-01 -86.310672880471
22 0.573651E-01 -86.310673694729
23 0.573669E-01 -86.310673829692
24 0.573819E-01 -86.310673651807
25 0.573040E-01 -86.310677582436
26 0.607319E-01 -86.310615431381
27 0.455070E-01 -86.311174291268
28 0.456331E-01 -86.311174425717
29 0.456250E-01 -86.311174476340
30 0.456136E-01 -86.311174535930
31 0.455879E-01 -86.311174653209
32 0.587550E-01 -86.311107537921
33 0.118872E-01 -86.311276486444
34 0.118126E-01 -86.311276503666
35 0.118116E-01 -86.311276508898
36 0.118106E-01 -86.311276513508
37 0.118084E-01 -86.311276521921
38 0.109129E-01 -86.311279584570
39 0.946806E-02 -86.311297643757
40 0.943287E-02 -86.311297644994
41 0.943266E-02 -86.311297645345
42 0.943240E-02 -86.311297645672
43 0.943128E-02 -86.311297646777
44 0.892056E-02 -86.311298109721
45 0.247771E-02 -86.311302028006
46 0.245448E-02 -86.311302028461
47 0.245455E-02 -86.311302028488
48 0.245453E-02 -86.311302028506
49 0.245443E-02 -86.311302028525
50 0.242786E-02 -86.311302044549
No convergence within maximum number of iterations
Energy components [Hartree] Total Energy :: -86.311302044549
Band Energy :: -15.475738784635
Kinetic Energy :: 44.575228586960
Potential Energy :: -130.886530631509
Virial (-V/T) :: 2.936306437020
Core Energy :: -150.403942836682
XC Energy :: -9.855475762500
Coulomb Energy :: 73.948116554633
Total Pseudopotential Energy :: -195.037374317598
Local Pseudopotential Energy :: -186.606930238763
Nonlocal Pseudopotential Energy :: -8.430444078835
Confinement :: 0.582028939558
Orbital energies State Spin L Occupation Energy[a.u.] Energy[eV]
1 alpha 0 1.000 -2.796742 -76.103227
2 alpha 0 0.500 -0.115960 -3.155436
1 beta 0 1.000 -2.656951 -72.299312
2 beta 0 0.500 -0.075748 -2.061199
1 alpha 1 3.000 -1.651429 -44.937675
1 beta 1 3.000 -1.514505 -41.211772
1 alpha 2 4.500 -0.096620 -2.629171
1 beta 2 0.500 0.012803 0.348396
Total Electron Density at R=0: 0.005529
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 0.708315 -15.576645311500
2 0.608879 -15.587933561584
3 0.102828E-01 -15.656849565404
4 0.113889E-02 -15.656866888140
5 0.434197E-03 -15.656867072159
6 0.263771E-03 -15.656867091904
7 0.478536E-06 -15.656867103452
Energy components [Hartree] Total Energy :: -15.656867103452
Band Energy :: -3.000198112285
Kinetic Energy :: 11.759971203220
Potential Energy :: -27.416838306672
Virial (-V/T) :: 2.331369510426
Core Energy :: -26.140716385623
XC Energy :: -3.154051012914
Coulomb Energy :: 13.637900295084
Total Pseudopotential Energy :: -37.935781716540
Local Pseudopotential Energy :: -39.218907440693
Nonlocal Pseudopotential Energy :: 1.283125724153
Confinement :: 0.350941276976
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.864471 -23.523463
1 1 4.000 -0.317814 -8.648154
Total Electron Density at R=0: 0.000068
Spin 1
Re-scaling the density matrix to get the right number of electrons for spin 1
# Electrons Trace(P) Scaling factor
22 24.000 0.917
Spin 2
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
18 16.000 1.125
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: -0.0000094613
1 NoMix/Diag. 0.25E+00 2.6 0.48516067 -206.1231114756 -2.06E+02
Decoupling Energy: -0.0000214136
2 Broy./Diag. 0.25E+00 5.9 0.36887380 -205.4220420364 7.01E-01
Decoupling Energy: -0.0000253294
3 Broy./Diag. 0.25E+00 5.7 0.04149790 -204.6665479061 7.55E-01
Decoupling Energy: -0.0000336138
4 Broy./Diag. 0.25E+00 5.8 0.36741612 -205.3406630296 -6.74E-01
Decoupling Energy: -0.0000361492
5 Broy./Diag. 0.25E+00 5.6 0.14156231 -203.4417395728 1.90E+00
Decoupling Energy: -0.0000361426
6 Broy./Diag. 0.25E+00 5.5 0.03406286 -201.6385718067 1.80E+00
Decoupling Energy: -0.0000354676
7 Broy./Diag. 0.25E+00 5.5 0.06956264 -200.9451443716 6.93E-01
Decoupling Energy: -0.0000356424
8 Broy./Diag. 0.25E+00 5.6 0.05708245 -202.0305508310 -1.09E+00
Decoupling Energy: -0.0000338641
9 Broy./Diag. 0.25E+00 6.0 0.09479099 -202.9458531603 -9.15E-01
Decoupling Energy: -0.0000264539
10 Broy./Diag. 0.25E+00 6.0 0.13453013 -204.5383379658 -1.59E+00
Decoupling Energy: -0.0000287666
11 Broy./Diag. 0.25E+00 5.9 0.01915120 -205.4774853569 -9.39E-01
Decoupling Energy: -0.0000207170
12 Broy./Diag. 0.25E+00 5.9 0.15831586 -205.4911532302 -1.37E-02
Decoupling Energy: -0.0000075027
13 Broy./Diag. 0.25E+00 6.0 0.05022024 -206.0489145791 -5.58E-01
Decoupling Energy: -0.0000335225
14 Broy./Diag. 0.25E+00 5.9 0.04991701 -206.0828062915 -3.39E-02
Decoupling Energy: -0.0000501948
15 Broy./Diag. 0.25E+00 6.0 0.06136854 -206.1829055502 -1.00E-01
Decoupling Energy: -0.0000533271
16 Broy./Diag. 0.25E+00 5.9 0.04895367 -205.8459469048 3.37E-01
Decoupling Energy: -0.0000549713
17 Broy./Diag. 0.25E+00 6.1 0.17273870 -205.5965896925 2.49E-01
Decoupling Energy: -0.0000531409
18 Broy./Diag. 0.25E+00 6.0 0.16261521 -205.9117919080 -3.15E-01
Decoupling Energy: -0.0000540150
19 Broy./Diag. 0.25E+00 5.9 0.03641719 -205.6418834415 2.70E-01
Decoupling Energy: -0.0000542097
20 Broy./Diag. 0.25E+00 5.9 0.14987148 -205.8193238178 -1.77E-01
Decoupling Energy: -0.0000549363
21 Broy./Diag. 0.25E+00 6.2 0.01710495 -205.9464257545 -1.27E-01
Decoupling Energy: -0.0000550267
22 Broy./Diag. 0.25E+00 5.9 0.09409542 -205.8679801217 7.84E-02
Decoupling Energy: -0.0000553555
23 Broy./Diag. 0.25E+00 5.9 0.02508475 -205.7236434347 1.44E-01
Decoupling Energy: -0.0000551200
24 Broy./Diag. 0.25E+00 5.9 0.02567565 -205.7057993930 1.78E-02
Decoupling Energy: -0.0000547621
25 Broy./Diag. 0.25E+00 5.9 0.02897526 -205.7326695391 -2.69E-02
Decoupling Energy: -0.0000549400
26 Broy./Diag. 0.25E+00 6.0 0.03575028 -205.6470888857 8.56E-02
Decoupling Energy: -0.0000548971
27 Broy./Diag. 0.25E+00 5.9 0.00484961 -205.6451148434 1.97E-03
Decoupling Energy: -0.0000548833
28 Broy./Diag. 0.25E+00 5.9 0.00293663 -205.6208245428 2.43E-02
Decoupling Energy: -0.0000548882
29 Broy./Diag. 0.25E+00 6.0 0.00607622 -205.6267693188 -5.94E-03
Decoupling Energy: -0.0000548439
30 Broy./Diag. 0.25E+00 6.0 0.03862497 -205.6388008244 -1.20E-02
Decoupling Energy: -0.0000548905
31 Broy./Diag. 0.25E+00 5.9 0.00582143 -205.6110585499 2.77E-02
Decoupling Energy: -0.0000550227
32 Broy./Diag. 0.25E+00 5.9 0.02201565 -205.5853385152 2.57E-02
Decoupling Energy: -0.0000550803
33 Broy./Diag. 0.25E+00 6.0 0.01559342 -205.4317516230 1.54E-01
Decoupling Energy: -0.0000549961
34 Broy./Diag. 0.25E+00 6.0 0.06768990 -205.3898598135 4.19E-02
Decoupling Energy: -0.0000549904
35 Broy./Diag. 0.25E+00 6.1 0.01465337 -205.6360697705 -2.46E-01
Decoupling Energy: -0.0000549948
36 Broy./Diag. 0.25E+00 5.9 0.02576035 -205.5816862439 5.44E-02
Decoupling Energy: -0.0000549887
37 Broy./Diag. 0.25E+00 6.0 0.05168209 -205.4876391169 9.40E-02
Decoupling Energy: -0.0000550186
38 Broy./Diag. 0.25E+00 5.9 0.01778460 -205.6580296715 -1.70E-01
Decoupling Energy: -0.0000550213
39 Broy./Diag. 0.25E+00 6.0 0.13052713 -205.6135039655 4.45E-02
Decoupling Energy: -0.0000549958
40 Broy./Diag. 0.25E+00 5.9 0.08865052 -205.8076049167 -1.94E-01
Decoupling Energy: -0.0000550367
41 Broy./Diag. 0.25E+00 6.1 0.01194983 -205.6220257376 1.86E-01
Decoupling Energy: -0.0000551089
42 Broy./Diag. 0.25E+00 5.9 0.03164690 -205.6339756031 -1.19E-02
Decoupling Energy: -0.0000551660
43 Broy./Diag. 0.25E+00 6.0 0.00724086 -205.6170247731 1.70E-02
Decoupling Energy: -0.0000552980
44 Broy./Diag. 0.25E+00 5.9 0.04010022 -205.5966654690 2.04E-02
Decoupling Energy: -0.0000554092
45 Broy./Diag. 0.25E+00 6.0 0.00962454 -205.6726472289 -7.60E-02
Decoupling Energy: -0.0000551658
46 Broy./Diag. 0.25E+00 6.0 0.00868419 -205.7103838551 -3.77E-02
Decoupling Energy: -0.0000551456
47 Broy./Diag. 0.25E+00 5.9 0.01606544 -205.7764861633 -6.61E-02
Decoupling Energy: -0.0000550732
48 Broy./Diag. 0.25E+00 5.9 0.00954383 -205.7268142446 4.97E-02
Decoupling Energy: -0.0000549412
49 Broy./Diag. 0.25E+00 5.9 0.02641547 -205.6926152638 3.42E-02
Decoupling Energy: -0.0000550828
50 Broy./Diag. 0.25E+00 6.0 0.05642202 -205.6463979798 4.62E-02
Decoupling Energy: -0.0000552350
51 Broy./Diag. 0.25E+00 5.9 0.06271934 -205.6691316170 -2.27E-02
Decoupling Energy: -0.0000553698
52 Broy./Diag. 0.25E+00 5.9 0.02037399 -205.5741746120 9.50E-02
Decoupling Energy: -0.0000552754
53 Broy./Diag. 0.25E+00 5.8 0.01955426 -205.6028222780 -2.86E-02
Decoupling Energy: -0.0000553190
54 Broy./Diag. 0.25E+00 5.9 0.03077918 -205.6730574560 -7.02E-02
Decoupling Energy: -0.0000552483
55 Broy./Diag. 0.25E+00 6.0 0.01107811 -205.5815852133 9.15E-02
Decoupling Energy: -0.0000547501
56 Broy./Diag. 0.25E+00 6.0 0.02112429 -205.5805230253 1.06E-03
Decoupling Energy: -0.0000542297
57 Broy./Diag. 0.25E+00 5.9 0.06159780 -205.5517925112 2.87E-02
Decoupling Energy: -0.0000546696
58 Broy./Diag. 0.25E+00 6.1 0.01504931 -205.5668980342 -1.51E-02
Decoupling Energy: -0.0000553210
59 Broy./Diag. 0.25E+00 5.9 0.30607048 -205.6005836532 -3.37E-02
Decoupling Energy: -0.0000554577
60 Broy./Diag. 0.25E+00 6.0 0.32591883 -206.2015711585 -6.01E-01
Decoupling Energy: -0.0000567793
61 Broy./Diag. 0.25E+00 6.1 0.02272001 -205.7680469536 4.34E-01
Decoupling Energy: -0.0000550132
62 Broy./Diag. 0.25E+00 6.1 0.02502926 -205.7697904309 -1.74E-03
Decoupling Energy: -0.0000541008
63 Broy./Diag. 0.25E+00 5.9 0.03659017 -205.6418797643 1.28E-01
Decoupling Energy: -0.0000543902
64 Broy./Diag. 0.25E+00 6.0 0.01125006 -205.5846838208 5.72E-02
Decoupling Energy: -0.0000545302
65 Broy./Diag. 0.25E+00 5.9 0.02951424 -205.5968819993 -1.22E-02
Decoupling Energy: -0.0000543845
66 Broy./Diag. 0.25E+00 6.1 0.01264384 -205.5865753867 1.03E-02
Decoupling Energy: -0.0000548069
67 Broy./Diag. 0.25E+00 5.9 0.01043850 -205.5496683264 3.69E-02
Decoupling Energy: -0.0000549532
68 Broy./Diag. 0.25E+00 6.1 0.00909414 -205.6090309581 -5.94E-02
Decoupling Energy: -0.0000548228
69 Broy./Diag. 0.25E+00 5.9 0.12877270 -205.6059371140 3.09E-03
Decoupling Energy: -0.0000549208
70 Broy./Diag. 0.25E+00 5.9 0.07257311 -205.7812626291 -1.75E-01
Decoupling Energy: -0.0000550604
71 Broy./Diag. 0.25E+00 5.9 0.05676968 -205.7061750434 7.51E-02
Decoupling Energy: -0.0000549317
72 Broy./Diag. 0.25E+00 6.1 0.01512275 -205.6375270605 6.86E-02