Dear CP2K Community,
I am currently attempting to use a .molden file as the Restart file for
SCF_GUESS in CP2K, but I have encountered a "nspin is not equal" warning
and a subsequent "Reducing nspin is not possible" error.
To provide additional context, I have attached both the input and log files
relevant to this particular calculation. Despite my efforts to convert the
.molden file to a .wfn file using Multiwfn, I still encountered the same
error messages when using the .wfn file generated by Multiwfn.
My primary objective is to modify certain molecular orbital information and
subsequently restart the calculation with the updated data.
If you have any insights, recommendations, or solutions related to using
.molden files as restart files in CP2K, your assistance would be greatly
appreciated.
Thank you in advance for your time and help.
Best regards,
Lili
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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 16
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 2023-09-15 13:37:42.210
***** ** *** *** ** PROGRAM STARTED ON cpn-p28-36.compute.cbls.ccr.bu
** **** ****** PROGRAM STARTED BY lilirass
***** ** ** ** ** PROGRAM PROCESS ID 19223
**** ** ******* ** PROGRAM STARTED IN /vscratch/grp-mdupuis2/lilirass/all-c
ells/3-223/6-9-ex/1-initial-221-1st-G
8/energy_NTO
CP2K| version string: CP2K version 2022.1
CP2K| source code revision number: git:2caeb6f
CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel mpi3 scalapack quip plume
CP2K| d2 spglib mkl
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Sat Oct 1 09:57:29 EDT 2022
CP2K| Program compiled on cpn-k07-04-02.compute.cbls.ccr.buffalo.edu
CP2K| Program compiled for local
CP2K| Data directory path /projects/academic/cyberwksp21/Software/cp2k-gnu/c
CP2K| Input file name Fe2O3_scf.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name /projects/academic/mdupuis2/lili/CP2K/Da
GLOBAL| Potential file name /projects/academic/mdupuis2/lili/CP2K/Da
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name 223-1st-Ex-Ex9-initial-221-1stEx-G8.xyz
GLOBAL| Method name CP2K
GLOBAL| Project name Fe2O3_scf
GLOBAL| Run type ENERGY
GLOBAL| FFT library FFTW3
GLOBAL| Diagonalization library ELPA
GLOBAL| Minimum number of eigenvectors for ELPA usage 16
GLOBAL| Orthonormality check for eigenvectors DISABLED
GLOBAL| Matrix multiplication library ScaLAPACK
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Grid backend AUTO
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 16
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) default
GLOBAL| CPU model name Intel(R) Xeon(R) CPU E5-2650 v3 @ 2.30GHz
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 131763672 131763672 131763672 131763672
MEMORY| MemFree 110520244 110520244 110520244 110520244
MEMORY| Buffers 2288 2288 2288 2288
MEMORY| Cached 16334332 16334332 16334332 16334332
MEMORY| Slab 926456 926456 926456 926456
MEMORY| SReclaimable 817680 817680 817680 817680
MEMORY| MemLikelyFree 127674544 127674544 127674544 127674544
*** 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]: 3616.598937
CELL_TOP| Vector a [angstrom 10.066 0.000 0.000 |a| = 10.066000
CELL_TOP| Vector b [angstrom -5.033 8.717 0.000 |b| = 10.065643
CELL_TOP| Vector c [angstrom 0.003 0.006 41.217 |c| = 41.217001
CELL_TOP| Angle (b,c), alpha [degree]: 89.994862
CELL_TOP| Angle (a,c), beta [degree]: 89.995830
CELL_TOP| Angle (a,b), gamma [degree]: 120.001172
CELL_TOP| Numerically orthorhombic: NO
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 3616.598937
CELL| Vector a [angstrom]: 10.066 0.000 0.000 |a| = 10.066000
CELL| Vector b [angstrom]: -5.033 8.717 0.000 |b| = 10.065643
CELL| Vector c [angstrom]: 0.003 0.006 41.217 |c| = 41.217001
CELL| Angle (b,c), alpha [degree]: 89.994862
CELL| Angle (a,c), beta [degree]: 89.995830
CELL| Angle (a,b), gamma [degree]: 120.001172
CELL| Numerically orthorhombic: NO
CELL_REF| Volume [angstrom^3]: 3616.598937
CELL_REF| Vector a [angstrom 10.066 0.000 0.000 |a| = 10.066000
CELL_REF| Vector b [angstrom -5.033 8.717 0.000 |b| = 10.065643
CELL_REF| Vector c [angstrom 0.003 0.006 41.217 |c| = 41.217001
CELL_REF| Angle (b,c), alpha [degree]: 89.994862
CELL_REF| Angle (a,c), beta [degree]: 89.995830
CELL_REF| Angle (a,b), gamma [degree]: 120.001172
CELL_REF| Numerically orthorhombic: NO
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000-2022) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
*******************************************************************************
*** WARNING in qs_environment.F:1438 :: More ADDED_MOs requested for beta ***
*** spin than available. ***
*** WARNING in qs_environment.F:1454 :: More added MOs requested than ***
*** available. The full set of unoccupied MOs will be used. Use ***
*** 'ADDED_MOS -1' to always use all available MOs and to get rid of this ***
*** warning. ***
DFT| Spin unrestricted (spin-polarized) Kohn-Sham calculation UKS
DFT| Multiplicity 1
DFT| Number of spin states 2
DFT| Charge 0
DFT| Self-interaction correction (SIC) NO
DFT| Cutoffs: density 1.000000E-10
DFT| gradient 1.000000E-10
DFT| tau 1.000000E-10
DFT| cutoff_smoothing_range 0.000000E+00
DFT| XC density smoothing NONE
DFT| XC derivatives PW
DFT+U| Method MULLIKEN
DFT+U| Check atomic kind information for details
FUNCTIONAL| PBE:
FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
FUNCTIONAL| pp. 3865-3868, (1996){spin polarized}
QS| Method: GPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 4
QS| Density cutoff [a.u.]: 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| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 30.0
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: Fe1 Number of atoms: 72
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 8.424366 -0.545589
4.825220 -0.832336
2.198939 0.958990
0.891661 0.416271
0.316231 0.012631
0.103474 -0.013505
1 2 3s 8.424366 -0.106056
4.825220 -0.104587
2.198939 0.052318
0.891661 -0.169042
0.316231 0.061854
0.103474 0.122891
1 3 4s 8.424366 -0.333477
4.825220 -0.289267
2.198939 -0.125861
0.891661 -1.004000
0.316231 0.780774
0.103474 -0.187846
1 4 3px 8.424366 -1.658234
4.825220 1.618912
2.198939 1.969078
0.891661 0.523780
0.316231 0.024574
0.103474 -0.000798
1 4 3py 8.424366 -1.658234
4.825220 1.618912
2.198939 1.969078
0.891661 0.523780
0.316231 0.024574
0.103474 -0.000798
1 4 3pz 8.424366 -1.658234
4.825220 1.618912
2.198939 1.969078
0.891661 0.523780
0.316231 0.024574
0.103474 -0.000798
1 5 4px 8.424366 -0.105249
4.825220 -0.126123
2.198939 -0.349657
0.891661 -0.133470
0.316231 0.170554
0.103474 0.054381
1 5 4py 8.424366 -0.105249
4.825220 -0.126123
2.198939 -0.349657
0.891661 -0.133470
0.316231 0.170554
0.103474 0.054381
1 5 4pz 8.424366 -0.105249
4.825220 -0.126123
2.198939 -0.349657
0.891661 -0.133470
0.316231 0.170554
0.103474 0.054381
1 6 4dx2 8.424366 7.918298
4.825220 5.112663
2.198939 2.118663
0.891661 0.465004
0.316231 0.065856
0.103474 0.002769
1 6 4dxy 8.424366 13.714895
4.825220 8.855393
2.198939 3.669632
0.891661 0.805411
0.316231 0.114066
0.103474 0.004796
1 6 4dxz 8.424366 13.714895
4.825220 8.855393
2.198939 3.669632
0.891661 0.805411
0.316231 0.114066
0.103474 0.004796
1 6 4dy2 8.424366 7.918298
4.825220 5.112663
2.198939 2.118663
0.891661 0.465004
0.316231 0.065856
0.103474 0.002769
1 6 4dyz 8.424366 13.714895
4.825220 8.855393
2.198939 3.669632
0.891661 0.805411
0.316231 0.114066
0.103474 0.004796
1 6 4dz2 8.424366 7.918298
4.825220 5.112663
2.198939 2.118663
0.891661 0.465004
0.316231 0.065856
0.103474 0.002769
1 7 5dx2 8.424366 -4.223614
4.825220 -1.970584
2.198939 -1.543490
0.891661 -0.041381
0.316231 0.082821
0.103474 0.021964
1 7 5dxy 8.424366 -7.315513
4.825220 -3.413151
2.198939 -2.673404
0.891661 -0.071673
0.316231 0.143450
0.103474 0.038042
1 7 5dxz 8.424366 -7.315513
4.825220 -3.413151
2.198939 -2.673404
0.891661 -0.071673
0.316231 0.143450
0.103474 0.038042
1 7 5dy2 8.424366 -4.223614
4.825220 -1.970584
2.198939 -1.543490
0.891661 -0.041381
0.316231 0.082821
0.103474 0.021964
1 7 5dyz 8.424366 -7.315513
4.825220 -3.413151
2.198939 -2.673404
0.891661 -0.071673
0.316231 0.143450
0.103474 0.038042
1 7 5dz2 8.424366 -4.223614
4.825220 -1.970584
2.198939 -1.543490
0.891661 -0.041381
0.316231 0.082821
0.103474 0.021964
1 8 5fx3 8.424366 -1.141046
4.825220 0.521593
2.198939 -0.648365
0.891661 -0.481511
0.316231 -0.065954
0.103474 0.007610
1 8 5fx2y 8.424366 -2.551456
4.825220 1.166317
2.198939 -1.449789
0.891661 -1.076690
0.316231 -0.147477
0.103474 0.017017
1 8 5fx2z 8.424366 -2.551456
4.825220 1.166317
2.198939 -1.449789
0.891661 -1.076690
0.316231 -0.147477
0.103474 0.017017
1 8 5fxy2 8.424366 -2.551456
4.825220 1.166317
2.198939 -1.449789
0.891661 -1.076690
0.316231 -0.147477
0.103474 0.017017
1 8 5fxyz 8.424366 -4.419252
4.825220 2.020120
2.198939 -2.511108
0.891661 -1.864883
0.316231 -0.255438
0.103474 0.029474
1 8 5fxz2 8.424366 -2.551456
4.825220 1.166317
2.198939 -1.449789
0.891661 -1.076690
0.316231 -0.147477
0.103474 0.017017
1 8 5fy3 8.424366 -1.141046
4.825220 0.521593
2.198939 -0.648365
0.891661 -0.481511
0.316231 -0.065954
0.103474 0.007610
1 8 5fy2z 8.424366 -2.551456
4.825220 1.166317
2.198939 -1.449789
0.891661 -1.076690
0.316231 -0.147477
0.103474 0.017017
1 8 5fyz2 8.424366 -2.551456
4.825220 1.166317
2.198939 -1.449789
0.891661 -1.076690
0.316231 -0.147477
0.103474 0.017017
1 8 5fz3 8.424366 -1.141046
4.825220 0.521593
2.198939 -0.648365
0.891661 -0.481511
0.316231 -0.065954
0.103474 0.007610
Atomic covalent radius [Angstrom]: 1.170
Atomic van der Waals radius [Angstrom]: 1.510
GTH Potential information for GTH-PBE-q16
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: 3.858025
Electronic configuration (s p d ...): 4 6 6
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.360000 6.756789 -0.228833
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.278263 0.629506 7.913132
7.913132 -10.215810
1 0.251383 -7.932133 7.697079
7.697079 -9.107307
2 0.222856 -12.385799
A DFT+U correction is applied to atoms of this atomic kind:
Angular quantum momentum number L: 2
U(eff) = (U - J) value in [eV]: 3.000
An initial orbital occupation is requested:
Preferred (initial) orbital occupation order (orbital M values): -2
-1
0
1
2
Threshold value for the SCF convergence criterion: 1.000E-06
Number of initial SCF iterations: 20
A smearing of the orbital occupations will be performed
2. Atomic kind: Fe2 Number of atoms: 72
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 8.424366 -0.545589
4.825220 -0.832336
2.198939 0.958990
0.891661 0.416271
0.316231 0.012631
0.103474 -0.013505
1 2 3s 8.424366 -0.106056
4.825220 -0.104587
2.198939 0.052318
0.891661 -0.169042
0.316231 0.061854
0.103474 0.122891
1 3 4s 8.424366 -0.333477
4.825220 -0.289267
2.198939 -0.125861
0.891661 -1.004000
0.316231 0.780774
0.103474 -0.187846
1 4 3px 8.424366 -1.658234
4.825220 1.618912
2.198939 1.969078
0.891661 0.523780
0.316231 0.024574
0.103474 -0.000798
1 4 3py 8.424366 -1.658234
4.825220 1.618912
2.198939 1.969078
0.891661 0.523780
0.316231 0.024574
0.103474 -0.000798
1 4 3pz 8.424366 -1.658234
4.825220 1.618912
2.198939 1.969078
0.891661 0.523780
0.316231 0.024574
0.103474 -0.000798
1 5 4px 8.424366 -0.105249
4.825220 -0.126123
2.198939 -0.349657
0.891661 -0.133470
0.316231 0.170554
0.103474 0.054381
1 5 4py 8.424366 -0.105249
4.825220 -0.126123
2.198939 -0.349657
0.891661 -0.133470
0.316231 0.170554
0.103474 0.054381
1 5 4pz 8.424366 -0.105249
4.825220 -0.126123
2.198939 -0.349657
0.891661 -0.133470
0.316231 0.170554
0.103474 0.054381
1 6 4dx2 8.424366 7.918298
4.825220 5.112663
2.198939 2.118663
0.891661 0.465004
0.316231 0.065856
0.103474 0.002769
1 6 4dxy 8.424366 13.714895
4.825220 8.855393
2.198939 3.669632
0.891661 0.805411
0.316231 0.114066
0.103474 0.004796
1 6 4dxz 8.424366 13.714895
4.825220 8.855393
2.198939 3.669632
0.891661 0.805411
0.316231 0.114066
0.103474 0.004796
1 6 4dy2 8.424366 7.918298
4.825220 5.112663
2.198939 2.118663
0.891661 0.465004
0.316231 0.065856
0.103474 0.002769
1 6 4dyz 8.424366 13.714895
4.825220 8.855393
2.198939 3.669632
0.891661 0.805411
0.316231 0.114066
0.103474 0.004796
1 6 4dz2 8.424366 7.918298
4.825220 5.112663
2.198939 2.118663
0.891661 0.465004
0.316231 0.065856
0.103474 0.002769
1 7 5dx2 8.424366 -4.223614
4.825220 -1.970584
2.198939 -1.543490
0.891661 -0.041381
0.316231 0.082821
0.103474 0.021964
1 7 5dxy 8.424366 -7.315513
4.825220 -3.413151
2.198939 -2.673404
0.891661 -0.071673
0.316231 0.143450
0.103474 0.038042
1 7 5dxz 8.424366 -7.315513
4.825220 -3.413151
2.198939 -2.673404
0.891661 -0.071673
0.316231 0.143450
0.103474 0.038042
1 7 5dy2 8.424366 -4.223614
4.825220 -1.970584
2.198939 -1.543490
0.891661 -0.041381
0.316231 0.082821
0.103474 0.021964
1 7 5dyz 8.424366 -7.315513
4.825220 -3.413151
2.198939 -2.673404
0.891661 -0.071673
0.316231 0.143450
0.103474 0.038042
1 7 5dz2 8.424366 -4.223614
4.825220 -1.970584
2.198939 -1.543490
0.891661 -0.041381
0.316231 0.082821
0.103474 0.021964
1 8 5fx3 8.424366 -1.141046
4.825220 0.521593
2.198939 -0.648365
0.891661 -0.481511
0.316231 -0.065954
0.103474 0.007610
1 8 5fx2y 8.424366 -2.551456
4.825220 1.166317
2.198939 -1.449789
0.891661 -1.076690
0.316231 -0.147477
0.103474 0.017017
1 8 5fx2z 8.424366 -2.551456
4.825220 1.166317
2.198939 -1.449789
0.891661 -1.076690
0.316231 -0.147477
0.103474 0.017017
1 8 5fxy2 8.424366 -2.551456
4.825220 1.166317
2.198939 -1.449789
0.891661 -1.076690
0.316231 -0.147477
0.103474 0.017017
1 8 5fxyz 8.424366 -4.419252
4.825220 2.020120
2.198939 -2.511108
0.891661 -1.864883
0.316231 -0.255438
0.103474 0.029474
1 8 5fxz2 8.424366 -2.551456
4.825220 1.166317
2.198939 -1.449789
0.891661 -1.076690
0.316231 -0.147477
0.103474 0.017017
1 8 5fy3 8.424366 -1.141046
4.825220 0.521593
2.198939 -0.648365
0.891661 -0.481511
0.316231 -0.065954
0.103474 0.007610
1 8 5fy2z 8.424366 -2.551456
4.825220 1.166317
2.198939 -1.449789
0.891661 -1.076690
0.316231 -0.147477
0.103474 0.017017
1 8 5fyz2 8.424366 -2.551456
4.825220 1.166317
2.198939 -1.449789
0.891661 -1.076690
0.316231 -0.147477
0.103474 0.017017
1 8 5fz3 8.424366 -1.141046
4.825220 0.521593
2.198939 -0.648365
0.891661 -0.481511
0.316231 -0.065954
0.103474 0.007610
Atomic covalent radius [Angstrom]: 1.170
Atomic van der Waals radius [Angstrom]: 1.510
GTH Potential information for GTH-PBE-q16
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: 3.858025
Electronic configuration (s p d ...): 4 6 6
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.360000 6.756789 -0.228833
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.278263 0.629506 7.913132
7.913132 -10.215810
1 0.251383 -7.932133 7.697079
7.697079 -9.107307
2 0.222856 -12.385799
A DFT+U correction is applied to atoms of this atomic kind:
Angular quantum momentum number L: 2
U(eff) = (U - J) value in [eV]: 3.000
An initial orbital occupation is requested:
Preferred (initial) orbital occupation order (orbital M values): -2
-1
0
1
2
Threshold value for the SCF convergence criterion: 1.000E-06
Number of initial SCF iterations: 20
A smearing of the orbital occupations will be performed
3. Atomic kind: O Number of atoms: 216
Orbital Basis Set DZVP-MOLOPT-SR-GTH
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 5
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 10.389228 0.396646
3.849621 0.208811
1.388401 -0.301641
0.496955 -0.274061
0.162492 -0.033677
1 2 3s 10.389228 0.303673
3.849621 0.240943
1.388401 -0.313066
0.496955 -0.043055
0.162492 0.213991
1 3 3px 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 3 3py 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 3 3pz 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 4 4px 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 4 4py 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 4 4pz 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 5 4dx2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
1 5 4dxy 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dxz 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dy2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
1 5 4dyz 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dz2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
Atomic covalent radius [Angstrom]: 0.730
Atomic van der Waals radius [Angstrom]: 1.520
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
A DFT+U correction is applied to atoms of this atomic kind:
Angular quantum momentum number L: 1
U(eff) = (U - J) value in [eV]: 2.000
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 3
- Atoms: 360
- Shell sets: 360
- Shells: 2232
- Primitive Cartesian functions: 1944
- Cartesian basis functions: 7488
- Spherical basis functions: 6552
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 Fe 26 0.007379 2.910029 4.267654 16.0000 55.8450
2 1 Fe 26 0.003075 0.002621 8.844533 16.0000 55.8450
3 1 Fe 26 2.521178 1.457381 13.416835 16.0000 55.8450
4 2 Fe 26 2.523885 1.457572 2.601857 16.0000 55.8450
5 2 Fe 26 0.004397 2.908420 7.179684 16.0000 55.8450
6 2 Fe 26 0.001739 0.002387 11.757804 16.0000 55.8450
7 1 Fe 26 0.013148 2.912972 0.308265 16.0000 55.8450
8 1 Fe 26 0.004710 0.002623 4.891613 16.0000 55.8450
9 1 Fe 26 2.518677 1.455627 9.467093 16.0000 55.8450
10 2 Fe 26 0.005704 0.003571 1.978657 16.0000 55.8450
11 2 Fe 26 2.521029 1.456503 6.557264 16.0000 55.8450
12 2 Fe 26 0.005180 2.908302 11.138101 16.0000 55.8450
13 3 O 8 3.292170 0.118498 1.174061 6.0000 15.9994
14 3 O 8 0.773600 1.572928 5.748817 6.0000 15.9994
15 3 O 8 -1.744057 3.024507 10.328710 6.0000 15.9994
16 3 O 8 3.300771 2.788461 1.176988 6.0000 15.9994
17 3 O 8 0.779532 4.242023 5.748679 6.0000 15.9994
18 3 O 8 0.775471 1.336607 10.325463 6.0000 15.9994
19 3 O 8 0.982202 1.461229 1.173616 6.0000 15.9994
20 3 O 8 -1.536717 2.912245 5.749426 6.0000 15.9994
21 3 O 8 3.494774 0.005147 10.323606 6.0000 15.9994
22 3 O 8 -0.765344 1.336071 3.460688 6.0000 15.9994
23 3 O 8 1.745173 2.789114 8.042150 6.0000 15.9994
24 3 O 8 -0.767829 4.241818 12.620621 6.0000 15.9994
25 3 O 8 1.753670 3.027291 3.455447 6.0000 15.9994
26 3 O 8 1.753678 0.118346 8.041128 6.0000 15.9994
27 3 O 8 -0.760693 1.572398 12.620333 6.0000 15.9994
28 3 O 8 1.548598 0.007665 3.459652 6.0000 15.9994
29 3 O 8 4.061230 1.460409 8.041029 6.0000 15.9994
30 3 O 8 1.546049 2.913826 12.617535 6.0000 15.9994
31 1 Fe 26 5.039780 2.908464 4.269029 16.0000 55.8450
32 1 Fe 26 5.036934 0.003223 8.844827 16.0000 55.8450
33 1 Fe 26 7.557576 1.455946 13.427655 16.0000 55.8450
34 2 Fe 26 7.558784 1.457123 2.602440 16.0000 55.8450
35 2 Fe 26 5.036622 2.908258 7.180596 16.0000 55.8450
36 2 Fe 26 5.038537 0.002282 11.756585 16.0000 55.8450
37 1 Fe 26 5.049441 2.919306 0.324198 16.0000 55.8450
38 1 Fe 26 5.040300 0.002919 4.890262 16.0000 55.8450
39 1 Fe 26 7.553037 1.455963 9.468131 16.0000 55.8450
40 2 Fe 26 5.042861 0.004900 1.978518 16.0000 55.8450
41 2 Fe 26 7.554230 1.457087 6.557498 16.0000 55.8450
42 2 Fe 26 5.034940 2.908548 11.135202 16.0000 55.8450
43 3 O 8 8.325130 0.117098 1.171625 6.0000 15.9994
44 3 O 8 5.805614 1.572411 5.749443 6.0000 15.9994
45 3 O 8 3.287638 3.025109 10.324763 6.0000 15.9994
46 3 O 8 8.340523 2.789337 1.178230 6.0000 15.9994
47 3 O 8 5.810460 4.241682 5.750831 6.0000 15.9994
48 3 O 8 5.809147 1.336257 10.324859 6.0000 15.9994
49 3 O 8 6.017990 1.462254 1.176223 6.0000 15.9994
50 3 O 8 3.496623 2.911203 5.748451 6.0000 15.9994
51 3 O 8 8.528514 0.005603 10.325442 6.0000 15.9994
52 3 O 8 4.267086 1.336595 3.459756 6.0000 15.9994
53 3 O 8 6.778821 2.788292 8.042334 6.0000 15.9994
54 3 O 8 4.263477 4.240024 12.616067 6.0000 15.9994
55 3 O 8 6.790586 3.024069 3.463991 6.0000 15.9994
56 3 O 8 6.786478 0.117817 8.041287 6.0000 15.9994
57 3 O 8 4.270947 1.572424 12.614863 6.0000 15.9994
58 3 O 8 6.581982 0.005287 3.457315 6.0000 15.9994
59 3 O 8 9.094281 1.461254 8.041796 6.0000 15.9994
60 3 O 8 6.579009 2.908946 12.618166 6.0000 15.9994
61 1 Fe 26 -2.506992 7.272574 4.269773 16.0000 55.8450
62 1 Fe 26 -2.512199 4.361089 8.846356 16.0000 55.8450
63 1 Fe 26 0.004274 5.815872 13.426164 16.0000 55.8450
64 2 Fe 26 0.007815 5.816235 2.594032 16.0000 55.8450
65 2 Fe 26 -2.512043 7.266659 7.180746 16.0000 55.8450
66 2 Fe 26 -2.511729 4.358880 11.759590 16.0000 55.8450
67 1 Fe 26 -2.497023 7.267093 0.316064 16.0000 55.8450
68 1 Fe 26 -2.512131 4.362825 4.893144 16.0000 55.8450
69 1 Fe 26 0.003510 5.813548 9.468380 16.0000 55.8450
70 2 Fe 26 -2.497814 4.362146 1.983035 16.0000 55.8450
71 2 Fe 26 0.004788 5.813971 6.557667 16.0000 55.8450
72 2 Fe 26 -2.513559 7.267530 11.131403 16.0000 55.8450
73 3 O 8 0.778794 4.482339 1.162371 6.0000 15.9994
74 3 O 8 -1.742506 5.931265 5.750658 6.0000 15.9994
75 3 O 8 -4.261586 7.384119 10.323141 6.0000 15.9994
76 3 O 8 0.779958 7.149843 1.170676 6.0000 15.9994
77 3 O 8 -1.737075 8.602080 5.748779 6.0000 15.9994
78 3 O 8 -1.739675 5.693612 10.327439 6.0000 15.9994
79 3 O 8 -1.530195 5.819749 1.171899 6.0000 15.9994
80 3 O 8 -4.053047 7.271245 5.751026 6.0000 15.9994
81 3 O 8 0.978940 4.364198 10.326988 6.0000 15.9994
82 3 O 8 -3.280663 5.696401 3.470610 6.0000 15.9994
83 3 O 8 -0.770545 7.146051 8.042624 6.0000 15.9994
84 3 O 8 -3.287019 8.601832 12.613630 6.0000 15.9994
85 3 O 8 -0.760267 7.384576 3.457082 6.0000 15.9994
86 3 O 8 -0.762478 4.476760 8.042173 6.0000 15.9994
87 3 O 8 -3.282137 5.929500 12.614559 6.0000 15.9994
88 3 O 8 -0.965954 4.366225 3.457314 6.0000 15.9994
89 3 O 8 1.544362 5.818832 8.041303 6.0000 15.9994
90 3 O 8 -0.971062 7.271189 12.616019 6.0000 15.9994
91 1 Fe 26 2.523010 7.266335 4.266541 16.0000 55.8450
92 1 Fe 26 2.520003 4.362322 8.845262 16.0000 55.8450
93 1 Fe 26 5.033934 5.812668 13.425286 16.0000 55.8450
94 2 Fe 26 5.046247 5.813496 2.609017 16.0000 55.8450
95 2 Fe 26 2.519985 7.266984 7.178956 16.0000 55.8450
96 2 Fe 26 2.521235 4.363513 11.757654 16.0000 55.8450
97 1 Fe 26 2.520494 7.259077 0.309700 16.0000 55.8450
98 1 Fe 26 2.522176 4.361104 4.888508 16.0000 55.8450
99 1 Fe 26 5.036836 5.812824 9.467731 16.0000 55.8450
100 2 Fe 26 2.525972 4.365943 1.973207 16.0000 55.8450
101 2 Fe 26 5.037485 5.815011 6.557726 16.0000 55.8450
102 2 Fe 26 2.520394 7.267684 11.136258 16.0000 55.8450
103 3 O 8 5.820112 4.482969 1.186240 6.0000 15.9994
104 3 O 8 3.289697 5.929288 5.748227 6.0000 15.9994
105 3 O 8 0.772210 7.383858 10.325872 6.0000 15.9994
106 3 O 8 5.823021 7.149627 1.176542 6.0000 15.9994
107 3 O 8 3.294316 8.601147 5.749504 6.0000 15.9994
108 3 O 8 3.292637 5.695478 10.325205 6.0000 15.9994
109 3 O 8 3.503507 5.825336 1.180805 6.0000 15.9994
110 3 O 8 0.980185 7.270071 5.748677 6.0000 15.9994
111 3 O 8 6.012287 4.363240 10.326645 6.0000 15.9994
112 3 O 8 1.750798 5.695647 3.454592 6.0000 15.9994
113 3 O 8 4.261348 7.146077 8.041256 6.0000 15.9994
114 3 O 8 1.746246 8.602458 12.617823 6.0000 15.9994
115 3 O 8 4.273291 7.384824 3.460816 6.0000 15.9994
116 3 O 8 4.270252 4.476859 8.041649 6.0000 15.9994
117 3 O 8 1.752112 5.931327 12.617682 6.0000 15.9994
118 3 O 8 4.065671 4.364881 3.460641 6.0000 15.9994
119 3 O 8 6.579240 5.818436 8.042705 6.0000 15.9994
120 3 O 8 4.059867 7.270770 12.616391 6.0000 15.9994
121 1 Fe 26 -0.013615 2.917183 18.024429 16.0000 55.8450
122 1 Fe 26 -0.003587 0.002436 22.605539 16.0000 55.8450
123 1 Fe 26 2.515450 1.457592 27.190689 16.0000 55.8450
124 2 Fe 26 2.516652 1.463738 16.336554 16.0000 55.8450
125 2 Fe 26 -0.005197 2.910932 20.938953 16.0000 55.8450
126 2 Fe 26 -0.001898 0.004602 25.521969 16.0000 55.8450
127 1 Fe 26 0.007747 2.915827 14.057518 16.0000 55.8450
128 1 Fe 26 0.031026 0.008331 18.619833 16.0000 55.8450
129 1 Fe 26 2.510748 1.457301 23.234938 16.0000 55.8450
130 2 Fe 26 0.004082 -0.002069 15.715900 16.0000 55.8450
131 2 Fe 26 2.507874 1.459043 20.325344 16.0000 55.8450
132 2 Fe 26 -0.004352 2.909296 24.900482 16.0000 55.8450
133 3 O 8 3.281319 0.122191 14.895262 6.0000 15.9994
134 3 O 8 0.768658 1.576174 19.470894 6.0000 15.9994
135 3 O 8 -1.746199 3.025611 24.040199 6.0000 15.9994
136 3 O 8 3.298295 2.785894 14.902417 6.0000 15.9994
137 3 O 8 0.766972 4.242864 19.476948 6.0000 15.9994
138 3 O 8 0.761519 1.339590 24.041372 6.0000 15.9994
139 3 O 8 0.985252 1.467688 14.915908 6.0000 15.9994
140 3 O 8 -1.547455 2.905104 19.471485 6.0000 15.9994
141 3 O 8 3.486614 0.002781 24.044806 6.0000 15.9994
142 3 O 8 -0.760743 1.343350 17.182280 6.0000 15.9994
143 3 O 8 1.742318 2.791785 21.757065 6.0000 15.9994
144 3 O 8 -0.770911 4.246258 26.333611 6.0000 15.9994
145 3 O 8 1.753118 3.067381 17.190172 6.0000 15.9994
146 3 O 8 1.739050 0.124874 21.754982 6.0000 15.9994
147 3 O 8 -0.774481 1.576880 26.333618 6.0000 15.9994
148 3 O 8 1.548937 0.011207 17.186794 6.0000 15.9994
149 3 O 8 4.054325 1.457415 21.754578 6.0000 15.9994
150 3 O 8 1.539556 2.907313 26.334133 6.0000 15.9994
151 1 Fe 26 5.040816 2.912917 18.013792 16.0000 55.8450
152 1 Fe 26 5.024683 0.008446 22.615667 16.0000 55.8450
153 1 Fe 26 7.548421 1.459038 27.191166 16.0000 55.8450
154 2 Fe 26 7.569959 1.462705 16.335424 16.0000 55.8450
155 2 Fe 26 5.026097 2.913379 20.937428 16.0000 55.8450
156 2 Fe 26 5.031028 0.003494 25.525372 16.0000 55.8450
157 1 Fe 26 5.045757 2.903219 14.049418 16.0000 55.8450
158 1 Fe 26 5.018819 0.002297 18.650620 16.0000 55.8450
159 1 Fe 26 7.545466 1.453832 23.233589 16.0000 55.8450
160 2 Fe 26 5.013347 0.002257 15.712701 16.0000 55.8450
161 2 Fe 26 7.532588 1.467798 20.322454 16.0000 55.8450
162 2 Fe 26 5.031340 2.910856 24.901159 16.0000 55.8450
163 3 O 8 8.317966 0.121539 14.910073 6.0000 15.9994
164 3 O 8 5.800224 1.577486 19.471989 6.0000 15.9994
165 3 O 8 3.288235 3.030502 24.042221 6.0000 15.9994
166 3 O 8 8.329419 2.791387 14.909974 6.0000 15.9994
167 3 O 8 5.797385 4.249392 19.470356 6.0000 15.9994
168 3 O 8 5.798517 1.341238 24.043707 6.0000 15.9994
169 3 O 8 6.014197 1.451978 14.917726 6.0000 15.9994
170 3 O 8 3.485105 2.917302 19.474075 6.0000 15.9994
171 3 O 8 8.522507 0.000575 24.041077 6.0000 15.9994
172 3 O 8 4.278700 1.331366 17.179512 6.0000 15.9994
173 3 O 8 6.776453 2.797072 21.749279 6.0000 15.9994
174 3 O 8 4.263015 4.245918 26.334297 6.0000 15.9994
175 3 O 8 6.787276 3.019171 17.186499 6.0000 15.9994
176 3 O 8 6.770143 0.128640 21.752193 6.0000 15.9994
177 3 O 8 4.259648 1.577121 26.334517 6.0000 15.9994
178 3 O 8 6.606589 -0.029637 17.228622 6.0000 15.9994
179 3 O 8 9.076911 1.440141 21.734339 6.0000 15.9994
180 3 O 8 6.572334 2.908919 26.333229 6.0000 15.9994
181 1 Fe 26 -2.513524 7.261560 18.019958 16.0000 55.8450
182 1 Fe 26 -2.520265 4.365081 22.611319 16.0000 55.8450
183 1 Fe 26 -0.000878 5.816100 27.191101 16.0000 55.8450
184 2 Fe 26 -0.009746 5.826082 16.335772 16.0000 55.8450
185 2 Fe 26 -2.508733 7.273517 20.943789 16.0000 55.8450
186 2 Fe 26 -2.518259 4.364145 25.523815 16.0000 55.8450
187 1 Fe 26 -2.518057 7.262403 14.037726 16.0000 55.8450
188 1 Fe 26 -2.519789 4.367065 18.641047 16.0000 55.8450
189 1 Fe 26 -0.003775 5.815872 23.238499 16.0000 55.8450
190 2 Fe 26 -2.518699 4.367587 15.719768 16.0000 55.8450
191 2 Fe 26 -0.005294 5.813079 20.321434 16.0000 55.8450
192 2 Fe 26 -2.521806 7.269172 24.900167 16.0000 55.8450
193 3 O 8 0.778684 4.484758 14.918520 6.0000 15.9994
194 3 O 8 -1.749233 5.937467 19.474501 6.0000 15.9994
195 3 O 8 -4.264859 7.387369 24.040024 6.0000 15.9994
196 3 O 8 0.776951 7.149333 14.914872 6.0000 15.9994
197 3 O 8 -1.750389 8.606482 19.478546 6.0000 15.9994
198 3 O 8 -1.754660 5.697591 24.044207 6.0000 15.9994
199 3 O 8 -1.535969 5.821731 14.904819 6.0000 15.9994
200 3 O 8 -4.061385 7.268858 19.469893 6.0000 15.9994
201 3 O 8 0.972363 4.358407 24.044746 6.0000 15.9994
202 3 O 8 -3.284315 5.695824 17.182785 6.0000 15.9994
203 3 O 8 -0.772794 7.148681 21.772207 6.0000 15.9994
204 3 O 8 -3.286901 8.604626 26.332899 6.0000 15.9994
205 3 O 8 -0.769575 7.396011 17.182098 6.0000 15.9994
206 3 O 8 -0.778837 4.479505 21.756609 6.0000 15.9994
207 3 O 8 -3.291671 5.935007 26.333908 6.0000 15.9994
208 3 O 8 -0.966999 4.373734 17.187597 6.0000 15.9994
209 3 O 8 1.537621 5.805618 21.757002 6.0000 15.9994
210 3 O 8 -0.977585 7.265476 26.333525 6.0000 15.9994
211 1 Fe 26 2.534317 7.284176 18.064156 16.0000 55.8450
212 1 Fe 26 2.512330 4.357638 22.615829 16.0000 55.8450
213 1 Fe 26 5.030190 5.816545 27.190893 16.0000 55.8450
214 2 Fe 26 5.034032 5.818599 16.341705 16.0000 55.8450
215 2 Fe 26 2.494359 7.265388 20.958900 16.0000 55.8450
216 2 Fe 26 2.514467 4.362290 25.524797 16.0000 55.8450
217 1 Fe 26 2.516160 7.270599 14.050653 16.0000 55.8450
218 1 Fe 26 2.507366 4.333247 18.632427 16.0000 55.8450
219 1 Fe 26 5.026799 5.816277 23.228525 16.0000 55.8450
220 2 Fe 26 2.540521 4.358308 15.706817 16.0000 55.8450
221 2 Fe 26 5.049865 5.823637 20.321032 16.0000 55.8450
222 2 Fe 26 2.515106 7.268982 24.902267 16.0000 55.8450
223 3 O 8 5.804182 4.477699 14.900540 6.0000 15.9994
224 3 O 8 3.261569 5.950006 19.429182 6.0000 15.9994
225 3 O 8 0.772781 7.388744 24.044317 6.0000 15.9994
226 3 O 8 5.810644 7.148310 14.898849 6.0000 15.9994
227 3 O 8 3.282237 8.567048 19.429594 6.0000 15.9994
228 3 O 8 3.282886 5.700821 24.042549 6.0000 15.9994
229 3 O 8 3.493583 5.822576 14.905999 6.0000 15.9994
230 3 O 8 0.959866 7.278387 19.496532 6.0000 15.9994
231 3 O 8 6.002315 4.360958 24.038586 6.0000 15.9994
232 3 O 8 1.759223 5.753760 17.231298 6.0000 15.9994
233 3 O 8 4.256382 7.154703 21.741446 6.0000 15.9994
234 3 O 8 1.745986 8.605580 26.336008 6.0000 15.9994
235 3 O 8 4.270697 7.391365 17.180281 6.0000 15.9994
236 3 O 8 4.246695 4.495801 21.737270 6.0000 15.9994
237 3 O 8 1.742599 5.935138 26.334139 6.0000 15.9994
238 3 O 8 4.058974 4.361524 17.178175 6.0000 15.9994
239 3 O 8 6.569098 5.814128 21.749273 6.0000 15.9994
240 3 O 8 4.055784 7.267083 26.333851 6.0000 15.9994
241 1 Fe 26 -0.002116 2.909950 31.766102 16.0000 55.8450
242 1 Fe 26 -0.012661 0.007911 36.343502 16.0000 55.8450
243 1 Fe 26 2.519434 1.463797 40.913715 16.0000 55.8450
244 2 Fe 26 2.515377 1.457345 30.100594 16.0000 55.8450
245 2 Fe 26 -0.016079 2.910688 34.676357 16.0000 55.8450
246 2 Fe 26 0.001237 0.009862 39.244598 16.0000 55.8450
247 1 Fe 26 -0.001529 2.910209 27.813372 16.0000 55.8450
248 1 Fe 26 -0.004125 0.002733 32.389576 16.0000 55.8450
249 1 Fe 26 2.505095 1.443989 36.948029 16.0000 55.8450
250 2 Fe 26 -0.000889 0.005453 29.478245 16.0000 55.8450
251 2 Fe 26 2.509305 1.461403 34.049721 16.0000 55.8450
252 2 Fe 26 0.016898 2.929679 38.625282 16.0000 55.8450
253 3 O 8 3.290205 0.124535 28.616537 6.0000 15.9994
254 3 O 8 0.767164 1.577480 33.192162 6.0000 15.9994
255 3 O 8 -1.743271 3.027431 37.788937 6.0000 15.9994
256 3 O 8 3.281481 2.795257 28.617352 6.0000 15.9994
257 3 O 8 0.762055 4.249343 33.193409 6.0000 15.9994
258 3 O 8 0.760870 1.337863 37.782642 6.0000 15.9994
259 3 O 8 0.974158 1.453187 28.617132 6.0000 15.9994
260 3 O 8 -1.547729 2.907163 33.204903 6.0000 15.9994
261 3 O 8 3.482574 0.003061 37.783142 6.0000 15.9994
262 3 O 8 -0.770775 1.341177 30.909122 6.0000 15.9994
263 3 O 8 1.734942 2.792716 35.471222 6.0000 15.9994
264 3 O 8 -0.762559 4.252252 40.086254 6.0000 15.9994
265 3 O 8 1.741057 3.029071 30.908346 6.0000 15.9994
266 3 O 8 1.731947 0.123425 35.482460 6.0000 15.9994
267 3 O 8 -0.759036 1.575818 40.090984 6.0000 15.9994
268 3 O 8 1.538760 0.002291 30.908686 6.0000 15.9994
269 3 O 8 4.051165 1.447457 35.476665 6.0000 15.9994
270 3 O 8 1.545364 2.902924 40.086891 6.0000 15.9994
271 1 Fe 26 5.031466 2.911561 31.769903 16.0000 55.8450
272 1 Fe 26 5.034018 0.013133 36.347435 16.0000 55.8450
273 1 Fe 26 7.564821 1.460766 40.918228 16.0000 55.8450
274 2 Fe 26 7.547874 1.458264 30.100887 16.0000 55.8450
275 2 Fe 26 5.029643 2.909399 34.685829 16.0000 55.8450
276 2 Fe 26 5.051644 0.039662 39.238857 16.0000 55.8450
277 1 Fe 26 5.032039 2.910276 27.813910 16.0000 55.8450
278 1 Fe 26 5.028918 0.006600 32.391357 16.0000 55.8450
279 1 Fe 26 7.529705 1.453496 36.992146 16.0000 55.8450
280 2 Fe 26 5.031273 0.004981 29.479279 16.0000 55.8450
281 2 Fe 26 7.543855 1.454956 34.065250 16.0000 55.8450
282 2 Fe 26 4.974864 2.965918 38.661156 16.0000 55.8450
283 3 O 8 8.322996 0.125802 28.617527 6.0000 15.9994
284 3 O 8 5.802170 1.577536 33.204681 6.0000 15.9994
285 3 O 8 3.255038 3.021481 37.729256 6.0000 15.9994
286 3 O 8 8.314738 2.796132 28.617512 6.0000 15.9994
287 3 O 8 5.800114 4.244723 33.204403 6.0000 15.9994
288 3 O 8 5.792379 1.319314 37.789925 6.0000 15.9994
289 3 O 8 6.007080 1.453030 28.617990 6.0000 15.9994
290 3 O 8 3.488134 2.909045 33.197128 6.0000 15.9994
291 3 O 8 8.520568 -0.005386 37.790924 6.0000 15.9994
292 3 O 8 4.263491 1.342100 30.910234 6.0000 15.9994
293 3 O 8 6.774519 2.791009 35.499641 6.0000 15.9994
294 3 O 8 4.305767 4.259210 40.143909 6.0000 15.9994
295 3 O 8 6.773993 3.030209 30.910467 6.0000 15.9994
296 3 O 8 6.773847 0.122208 35.487152 6.0000 15.9994
297 3 O 8 4.263790 1.588381 40.092571 6.0000 15.9994
298 3 O 8 6.573349 0.003240 30.910078 6.0000 15.9994
299 3 O 8 9.083836 1.453320 35.488811 6.0000 15.9994
300 3 O 8 6.611565 2.913263 40.106579 6.0000 15.9994
301 1 Fe 26 -2.519113 7.269687 31.766863 16.0000 55.8450
302 1 Fe 26 -2.523327 4.361703 36.350674 16.0000 55.8450
303 1 Fe 26 0.027226 5.826628 40.883816 16.0000 55.8450
304 2 Fe 26 -0.001316 5.816015 30.101954 16.0000 55.8450
305 2 Fe 26 -2.518497 7.269428 34.678932 16.0000 55.8450
306 2 Fe 26 -2.521409 4.349249 39.249592 16.0000 55.8450
307 1 Fe 26 -2.518019 7.268005 27.813263 16.0000 55.8450
308 1 Fe 26 -2.519249 4.362589 32.391354 16.0000 55.8450
309 1 Fe 26 -0.006174 5.819717 36.955997 16.0000 55.8450
310 2 Fe 26 -2.518406 4.364806 29.479416 16.0000 55.8450
311 2 Fe 26 -0.003775 5.817400 34.054756 16.0000 55.8450
312 2 Fe 26 -2.509481 7.269789 38.631393 16.0000 55.8450
313 3 O 8 0.772999 4.484106 28.616859 6.0000 15.9994
314 3 O 8 -1.747020 5.936981 33.197243 6.0000 15.9994
315 3 O 8 -4.257266 7.391414 37.785500 6.0000 15.9994
316 3 O 8 0.764993 7.153317 28.618141 6.0000 15.9994
317 3 O 8 -1.753572 8.606050 33.197437 6.0000 15.9994
318 3 O 8 -1.748632 5.705140 37.784180 6.0000 15.9994
319 3 O 8 -1.542086 5.811687 28.617764 6.0000 15.9994
320 3 O 8 -4.061574 7.265468 33.199551 6.0000 15.9994
321 3 O 8 0.947944 4.367143 37.767159 6.0000 15.9994
322 3 O 8 -3.287992 5.701004 30.909929 6.0000 15.9994
323 3 O 8 -0.771005 7.156336 35.485588 6.0000 15.9994
324 3 O 8 -3.284162 8.607550 40.090347 6.0000 15.9994
325 3 O 8 -0.775849 7.389093 30.908951 6.0000 15.9994
326 3 O 8 -0.786187 4.485382 35.480263 6.0000 15.9994
327 3 O 8 -3.266896 5.941371 40.092636 6.0000 15.9994
328 3 O 8 -0.977726 4.359775 30.909349 6.0000 15.9994
329 3 O 8 1.535838 5.812278 35.481182 6.0000 15.9994
330 3 O 8 -0.963710 7.287483 40.085812 6.0000 15.9994
331 1 Fe 26 2.513801 7.271299 31.767693 16.0000 55.8450
332 1 Fe 26 2.504088 4.353663 36.333069 16.0000 55.8450
333 1 Fe 26 5.055142 5.835220 40.926479 16.0000 55.8450
334 2 Fe 26 5.030462 5.816456 30.100746 16.0000 55.8450
335 2 Fe 26 2.513604 7.268039 34.679276 16.0000 55.8450
336 2 Fe 26 2.584053 4.317582 39.211678 16.0000 55.8450
337 1 Fe 26 2.514510 7.270399 27.813904 16.0000 55.8450
338 1 Fe 26 2.512548 4.364233 32.388695 16.0000 55.8450
339 1 Fe 26 5.037850 5.818393 36.961025 16.0000 55.8450
340 2 Fe 26 2.515019 4.363649 29.477833 16.0000 55.8450
341 2 Fe 26 5.029046 5.815357 34.056263 16.0000 55.8450
342 2 Fe 26 2.504183 7.243084 38.636406 16.0000 55.8450
343 3 O 8 5.806467 4.484058 28.617298 6.0000 15.9994
344 3 O 8 3.286414 5.936076 33.198608 6.0000 15.9994
345 3 O 8 0.772632 7.381560 37.781311 6.0000 15.9994
346 3 O 8 5.798017 7.153558 28.617514 6.0000 15.9994
347 3 O 8 3.281398 8.605474 33.202667 6.0000 15.9994
348 3 O 8 3.294742 5.695438 37.782887 6.0000 15.9994
349 3 O 8 3.489630 5.811928 28.616756 6.0000 15.9994
350 3 O 8 0.971983 7.267943 33.198708 6.0000 15.9994
351 3 O 8 6.013877 4.380239 37.788242 6.0000 15.9994
352 3 O 8 1.747720 5.701212 30.908846 6.0000 15.9994
353 3 O 8 4.262777 7.155098 35.485733 6.0000 15.9994
354 3 O 8 1.749925 8.616788 40.093826 6.0000 15.9994
355 3 O 8 4.257776 7.389338 30.909637 6.0000 15.9994
356 3 O 8 4.252917 4.486674 35.480862 6.0000 15.9994
357 3 O 8 1.763516 5.962854 40.085125 6.0000 15.9994
358 3 O 8 4.056633 4.360766 30.909681 6.0000 15.9994
359 3 O 8 6.572523 5.812885 35.484940 6.0000 15.9994
360 3 O 8 4.075167 7.277699 40.092926 6.0000 15.9994
SCF PARAMETERS Density guess: RESTART
--------------------------------------------------------
max_scf: 400
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-06
eps_scf_history: 0.00E+00
eps_diis: 1.00E-03
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.000000
added MOs 4752 4752
--------------------------------------------------------
Mixing method: BROYDEN_MIXING
charge density mixing in g-space
--------------------------------------------------------
Outer loop SCF in use
No variables optimised in outer loop
eps_scf 1.00E-06
max_scf 100
No outer loop optimization
step_size 5.00E-01
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 16 processors
PW_GRID| Real space group dimensions 16 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 350.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -81 80 Points: 162
PW_GRID| Bounds 2 -81 80 Points: 162
PW_GRID| Bounds 3 -337 337 Points: 675
PW_GRID| Volume element (a.u.^3) 0.1378E-02 Volume (a.u.^3) 24406.0197
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 1107168.8 1107270 1107108
PW_GRID| G-Rays 6834.4 6835 6834
PW_GRID| Real Space Points 1107168.8 1202850 1093500
PW_GRID| Information for grid number 2
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 16 processors
PW_GRID| Real space group dimensions 16 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 116.7
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 -192 191 Points: 384
PW_GRID| Volume element (a.u.^3) 0.6896E-02 Volume (a.u.^3) 24406.0197
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 221184.0 221280 221088
PW_GRID| G-Rays 2304.0 2305 2303
PW_GRID| Real Space Points 221184.0 221184 221184
PW_GRID| Information for grid number 3
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 16 processors
PW_GRID| Real space group dimensions 16 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 38.9
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 -112 112 Points: 225
PW_GRID| Volume element (a.u.^3) 0.3720E-01 Volume (a.u.^3) 24406.0197
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 41006.2 41256 40770
PW_GRID| G-Rays 759.4 764 755
PW_GRID| Real Space Points 41006.2 48600 36450
PW_GRID| Information for grid number 4
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 16 processors
PW_GRID| Real space group dimensions 16 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 13.0
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 -64 63 Points: 128
PW_GRID| Volume element (a.u.^3) 0.1862 Volume (a.u.^3) 24406.0197
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 8192.0 8224 8160
PW_GRID| G-Rays 256.0 257 255
PW_GRID| Real Space Points 8192.0 8192 8192
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -81 80 Points: 162
RS_GRID| Bounds 2 -81 80 Points: 162
RS_GRID| Bounds 3 -337 337 Points: 675
RS_GRID| Real space distribution over 16 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 39
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 120.2 121 120
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -48 47 Points: 96
RS_GRID| Bounds 2 -48 47 Points: 96
RS_GRID| Bounds 3 -192 191 Points: 384
RS_GRID| Real space distribution over 16 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 41
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 106.0 106 106
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -27 26 Points: 54
RS_GRID| Bounds 2 -27 26 Points: 54
RS_GRID| Bounds 3 -112 112 Points: 225
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -16 15 Points: 32
RS_GRID| Bounds 2 -16 15 Points: 32
RS_GRID| Bounds 3 -64 63 Points: 128
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
Spin 1
Number of electrons: 1800
Number of occupied orbitals: 1800
Number of molecular orbitals: 6552
Spin 2
Number of electrons: 1800
Number of occupied orbitals: 1800
Number of molecular orbitals: 6552
Number of orbital functions: 6552
Number of independent orbital functions: 6552
Extrapolation method: initial_guess
READ RESTART : WARNING : nspin is not equal
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Reducing nspin is not possible. *
* | *
* O/| *
* /| | *
* / \ qs_mo_io.F:709 *
*******************************************************************************
===== Routine Calling Stack =====
6 read_mo_set_from_restart
5 calculate_first_density_matrix
4 scf_env_initial_rho_setup
3 init_scf_run
2 qs_energies
1 CP2K
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