[CP2K-user] [CP2K:19823] Problems in `GEO_OPT` of FeS (Mackinawite) Slab
Ardalan Hayatifar
ardalanhayatifar at gmail.com
Fri Jan 26 18:38:47 UTC 2024
I am using CP2K version 2023.2. I want to perform `GEO_OPT`on FeS layers
that I have made using Pymatgen. I am using .cif file from published data.
*Input File:*
Note: `MAX_SCF` set to 100 results in the same behavior.
(attached)
*Problem:*
This is a convergence problem. Upon visualization I can see that things get
closer than they should and the system acts crazy.
*Pictures:*
Initial:
[image: Screen Shot 2024-01-26 at 10.46.20 AM.png]
After some SCF cycels:
[image: Screen Shot 2024-01-26 at 10.46.45 AM.png]
Another representation:
[image: Screen Shot 2024-01-26 at 10.10.58 AM.png]
(shown atoms distance ~1A!)
*What I’ve tried:*
- I have changed the slab size in X and Y directions to remove size
effects. Tried dimensions that are at least 1X1 A and 1.8 X1.8 A dimensions
- all while having 15 A vacuum in Z
- I have monitored the input file for close contacts using
`CHECK_INTERATOMIC_DISTANCES 1`. There are no pair-wise distances below 2.5
A.
- PBC effects: I have tried adding 1 A to cell dimensions `ABC` to again
eliminate possible overlaps, but the behavior persists.
- I have tried higher cutoff values (e.g. 1200).
- I have tried writing the input so that it uses a `.xyz` file instead of
PyCP2K-ASE format and that doesn’t change anything.
- Centering the solid layer using `&CENTER_COORDINATES` also did not help.
At this point I’d like to ask for any help or suggestions. It it possible
that my parameters are wrong?
Thanks in advance for your time.
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DBCSR| CPU Multiplication driver BLAS (U)
DBCSR| Multrec recursion limit 512 (U)
DBCSR| Multiplication stack size 1000 (D)
DBCSR| Maximum elements for images UNLIMITED (U)
DBCSR| Multiplicative factor virtual images 1 (U)
DBCSR| Use multiplication densification T (D)
DBCSR| Multiplication size stacks 3 (U)
DBCSR| Use memory pool for CPU allocation F (U)
DBCSR| OMP: Current number of threads 4
DBCSR| OMP: Max number of threads 4
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U)
**** **** ****** ** PROGRAM STARTED AT 2024-01-25 22:24:03.573
***** ** *** *** ** PROGRAM STARTED ON Ardalans-MBP.gateway.sasktel.n
** **** ****** PROGRAM STARTED BY ardalan
***** ** ** ** ** PROGRAM PROCESS ID 48020
**** ** ******* ** PROGRAM STARTED IN /Users/ardalan/AH_03/CC_FeS_001_Slabt
hck_unit_001/CC_FeS_001_Slabthck_unit
_001-layer-1/test_restart
CP2K| version string: CP2K version 2023.2 (Development Version)
CP2K| source code revision number: git:967ffb2
CP2K| cp2kflags: omp libint fftw3 libxc max_contr=4 no_statm_access spglib libv
CP2K| ori libbqb
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Fri Aug 25 21:31:30 CST 2023
CP2K| Program compiled on Ardalans-MBP.gateway.sasktel.net
CP2K| Program compiled for Darwin-gnu-arm64
CP2K| Data directory path /Users/ardalan/cp2k/cp2k/data
CP2K| Input file name opt_unit_001-1-layers.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_MOLOPT
GLOBAL| Potential file name GTH_POTENTIALS
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name opt_unit_001-1-layers
GLOBAL| Run type GEO_OPT
GLOBAL| FFT library FFTW3
GLOBAL| Diagonalization library ScaLAPACK
GLOBAL| DGEMM library BLAS
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 1
GLOBAL| Number of threads for this process 4
GLOBAL| This output is from process 0
GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) default
GLOBAL| CPU model name UNKNOWN
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 0 0 0 0
MEMORY| MemFree 0 0 0 0
MEMORY| Buffers 0 0 0 0
MEMORY| Cached 0 0 0 0
MEMORY| Slab 0 0 0 0
MEMORY| SReclaimable 0 0 0 0
MEMORY| MemLikelyFree 0 0 0 0
*** 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]: 2444.962831
CELL_TOP| Vector a [angstrom 11.021 0.000 0.000 |a| = 11.020500
CELL_TOP| Vector b [angstrom 0.000 11.021 0.000 |b| = 11.020500
CELL_TOP| Vector c [angstrom 0.000 0.000 20.131 |c| = 20.131200
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
CELL_TOP| Periodicity NONE
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 2444.962831
CELL| Vector a [angstrom]: 11.021 0.000 0.000 |a| = 11.020500
CELL| Vector b [angstrom]: 0.000 11.021 0.000 |b| = 11.020500
CELL| Vector c [angstrom]: 0.000 0.000 20.131 |c| = 20.131200
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| Periodicity NONE
CELL_REF| Volume [angstrom^3]: 2444.962831
CELL_REF| Vector a [angstrom 11.021 0.000 0.000 |a| = 11.020500
CELL_REF| Vector b [angstrom 0.000 11.021 0.000 |b| = 11.020500
CELL_REF| Vector c [angstrom 0.000 0.000 20.131 |c| = 20.131200
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
CELL_REF| Periodicity NONE
*******************************************************************************
*******************************************************************************
** **
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** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000-2023) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
*******************************************************************************
DFT| Spin restricted Kohn-Sham (RKS) calculation RKS
DFT| Multiplicity 1
DFT| Number of spin states 1
DFT| Charge 0
DFT| Self-interaction correction (SIC) NO
DFT| Cutoffs: density 1.000000E-10
DFT| gradient 1.000000E-10
DFT| tau 1.000000E-10
DFT| cutoff_smoothing_range 0.000000E+00
DFT| XC density smoothing NONE
DFT| XC derivatives PW
FUNCTIONAL| PBE:
FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
FUNCTIONAL| pp. 3865-3868, (1996){spin unpolarized}
QS| Method: GPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 4
QS| Density cutoff [a.u.]: 200.0
QS| Multi grid cutoff [a.u.]: 1) grid level 200.0
QS| 2) grid level 66.7
QS| 3) grid level 22.2
QS| 4) grid level 7.4
QS| 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: Fe Number of atoms: 18
Orbital Basis Set DZVP-MOLOPT-SR-GTH-q16
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
2. Atomic kind: S Number of atoms: 18
Orbital Basis Set DZVP-MOLOPT-GTH-q6
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 6
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 3.817591 0.157264
2.362752 -0.510082
0.861004 -0.067545
0.417525 0.341507
0.181514 0.065073
0.070571 0.000166
1 2 3s 3.817591 -0.204385
2.362752 0.558740
0.861004 0.301625
0.417525 -0.627222
0.181514 0.190853
0.070571 0.080605
1 3 3px 3.817591 -0.172386
2.362752 -0.175607
0.861004 0.224215
0.417525 0.286358
0.181514 0.049699
0.070571 0.001588
1 3 3py 3.817591 -0.172386
2.362752 -0.175607
0.861004 0.224215
0.417525 0.286358
0.181514 0.049699
0.070571 0.001588
1 3 3pz 3.817591 -0.172386
2.362752 -0.175607
0.861004 0.224215
0.417525 0.286358
0.181514 0.049699
0.070571 0.001588
1 4 4px 3.817591 0.011373
2.362752 0.235342
0.861004 -0.175793
0.417525 -0.223923
0.181514 0.115877
0.070571 0.033489
1 4 4py 3.817591 0.011373
2.362752 0.235342
0.861004 -0.175793
0.417525 -0.223923
0.181514 0.115877
0.070571 0.033489
1 4 4pz 3.817591 0.011373
2.362752 0.235342
0.861004 -0.175793
0.417525 -0.223923
0.181514 0.115877
0.070571 0.033489
1 5 4dx2 3.817591 0.133631
2.362752 0.806297
0.861004 0.453606
0.417525 0.175089
0.181514 0.017666
0.070571 -0.000330
1 5 4dxy 3.817591 0.231456
2.362752 1.396548
0.861004 0.785669
0.417525 0.303263
0.181514 0.030598
0.070571 -0.000571
1 5 4dxz 3.817591 0.231456
2.362752 1.396548
0.861004 0.785669
0.417525 0.303263
0.181514 0.030598
0.070571 -0.000571
1 5 4dy2 3.817591 0.133631
2.362752 0.806297
0.861004 0.453606
0.417525 0.175089
0.181514 0.017666
0.070571 -0.000330
1 5 4dyz 3.817591 0.231456
2.362752 1.396548
0.861004 0.785669
0.417525 0.303263
0.181514 0.030598
0.070571 -0.000571
1 5 4dz2 3.817591 0.133631
2.362752 0.806297
0.861004 0.453606
0.417525 0.175089
0.181514 0.017666
0.070571 -0.000330
Atomic covalent radius [Angstrom]: 1.020
Atomic van der Waals radius [Angstrom]: 1.800
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: 2.834467
Electronic configuration (s p d ...): 2 4
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.420000 -5.986260
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.364820 13.143544 -4.241830
-4.241830 5.476180
1 0.409480 3.700891
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 2
- Atoms: 36
- Shell sets: 36
- Shells: 234
- Primitive Cartesian functions: 216
- Cartesian basis functions: 810
- Spherical basis functions: 702
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 0.000000 0.000000 2.516400 16.0000 55.8450
2 1 Fe 26 0.000000 3.673500 2.516400 16.0000 55.8450
3 1 Fe 26 0.000000 7.347000 2.516400 16.0000 55.8450
4 1 Fe 26 3.673500 0.000000 2.516400 16.0000 55.8450
5 1 Fe 26 3.673500 3.673500 2.516400 16.0000 55.8450
6 1 Fe 26 3.673500 7.347000 2.516400 16.0000 55.8450
7 1 Fe 26 7.347000 0.000000 2.516400 16.0000 55.8450
8 1 Fe 26 7.347000 3.673500 2.516400 16.0000 55.8450
9 1 Fe 26 7.347000 7.347000 2.516400 16.0000 55.8450
10 1 Fe 26 1.836750 1.836750 2.516400 16.0000 55.8450
11 1 Fe 26 1.836750 5.510250 2.516400 16.0000 55.8450
12 1 Fe 26 1.836750 9.183750 2.516400 16.0000 55.8450
13 1 Fe 26 5.510250 1.836750 2.516400 16.0000 55.8450
14 1 Fe 26 5.510250 5.510250 2.516400 16.0000 55.8450
15 1 Fe 26 5.510250 9.183750 2.516400 16.0000 55.8450
16 1 Fe 26 9.183750 1.836750 2.516400 16.0000 55.8450
17 1 Fe 26 9.183750 5.510250 2.516400 16.0000 55.8450
18 1 Fe 26 9.183750 9.183750 2.516400 16.0000 55.8450
19 2 S 16 0.000000 1.836750 3.825935 6.0000 32.0650
20 2 S 16 0.000000 5.510250 3.825935 6.0000 32.0650
21 2 S 16 0.000000 9.183750 3.825935 6.0000 32.0650
22 2 S 16 3.673500 1.836750 3.825935 6.0000 32.0650
23 2 S 16 3.673500 5.510250 3.825935 6.0000 32.0650
24 2 S 16 3.673500 9.183750 3.825935 6.0000 32.0650
25 2 S 16 7.347000 1.836750 3.825935 6.0000 32.0650
26 2 S 16 7.347000 5.510250 3.825935 6.0000 32.0650
27 2 S 16 7.347000 9.183750 3.825935 6.0000 32.0650
28 2 S 16 1.836750 0.000000 1.206865 6.0000 32.0650
29 2 S 16 1.836750 3.673500 1.206865 6.0000 32.0650
30 2 S 16 1.836750 7.347000 1.206865 6.0000 32.0650
31 2 S 16 5.510250 0.000000 1.206865 6.0000 32.0650
32 2 S 16 5.510250 3.673500 1.206865 6.0000 32.0650
33 2 S 16 5.510250 7.347000 1.206865 6.0000 32.0650
34 2 S 16 9.183750 0.000000 1.206865 6.0000 32.0650
35 2 S 16 9.183750 3.673500 1.206865 6.0000 32.0650
36 2 S 16 9.183750 7.347000 1.206865 6.0000 32.0650
INTERATOMIC DISTANCES IN angstrom
1 2 3 4 5
1 Fe 0.000000 3.673500 7.347000 3.673500 5.195113
2 Fe 3.673500 0.000000 3.673500 5.195113 3.673500
3 Fe 7.347000 3.673500 0.000000 8.214196 5.195114
4 Fe 3.673500 5.195113 8.214196 0.000000 3.673500
5 Fe 5.195113 3.673500 5.195114 3.673500 0.000000
6 Fe 8.214196 5.195114 3.673500 7.347000 3.673500
7 Fe 7.347000 8.214196 10.390227 3.673500 5.195114
8 Fe 8.214196 7.347000 8.214196 5.195114 3.673500
9 Fe 10.390227 8.214196 7.347000 8.214196 5.195114
10 Fe 2.597557 2.597557 5.808314 2.597557 2.597557
11 Fe 5.808314 2.597557 2.597557 5.808313 2.597557
12 Fe 9.365624 5.808314 2.597557 9.365624 5.808313
13 Fe 5.808314 5.808313 7.792670 2.597557 2.597557
14 Fe 7.792670 5.808314 5.808314 5.808314 2.597557
15 Fe 10.710001 7.792670 5.808313 9.365624 5.808314
16 Fe 9.365624 9.365624 10.710001 5.808314 5.808313
17 Fe 10.710001 9.365624 9.365624 7.792670 5.808314
18 Fe 12.987784 10.710001 9.365624 10.710001 7.792670
19 S 2.255777 2.255777 5.663721 4.310816 4.310816
20 S 5.663721 2.255777 2.255777 6.750729 4.310816
21 S 9.276645 5.663721 2.255777 9.977512 6.750729
22 S 4.310816 4.310816 6.750729 2.255777 2.255777
23 S 6.750729 4.310816 4.310816 5.663721 2.255777
24 S 9.977512 6.750729 4.310816 9.276645 5.663721
25 S 7.685502 7.685502 9.276645 4.310816 4.310816
26 S 9.276645 7.685502 7.685502 6.750729 4.310816
27 S 11.833620 9.276645 7.685502 9.977512 6.750729
28 S 2.255777 4.310816 7.685502 2.255777 4.310816
29 S 4.310816 2.255777 4.310816 4.310816 2.255777
30 S 7.685502 4.310816 2.255777 7.685502 4.310816
31 S 5.663721 6.750729 9.276645 2.255777 4.310816
32 S 6.750729 5.663721 6.750729 4.310816 2.255777
33 S 9.276645 6.750729 5.663721 7.685502 4.310816
34 S 9.276645 9.977512 11.833620 5.663721 6.750729
35 S 9.977512 9.276645 9.977512 6.750729 5.663721
36 S 11.833620 9.977512 9.276645 9.276645 6.750729
6 7 8 9 10
1 Fe 8.214196 7.347000 8.214196 10.390227 2.597557
2 Fe 5.195114 8.214196 7.347000 8.214196 2.597557
3 Fe 3.673500 10.390227 8.214196 7.347000 5.808314
4 Fe 7.347000 3.673500 5.195114 8.214196 2.597557
5 Fe 3.673500 5.195114 3.673500 5.195114 2.597557
6 Fe 0.000000 8.214196 5.195114 3.673500 5.808313
7 Fe 8.214196 0.000000 3.673500 7.347000 5.808314
8 Fe 5.195114 3.673500 0.000000 3.673500 5.808313
9 Fe 3.673500 7.347000 3.673500 0.000000 7.792670
10 Fe 5.808313 5.808314 5.808313 7.792670 0.000000
11 Fe 2.597557 7.792670 5.808314 5.808314 3.673500
12 Fe 2.597557 10.710001 7.792670 5.808313 7.347000
13 Fe 5.808314 2.597557 2.597557 5.808314 3.673500
14 Fe 2.597557 5.808314 2.597557 2.597557 5.195113
15 Fe 2.597557 9.365624 5.808314 2.597557 8.214196
16 Fe 7.792670 2.597557 2.597557 5.808313 7.347000
17 Fe 5.808314 5.808313 2.597557 2.597557 8.214196
18 Fe 5.808313 9.365624 5.808313 2.597557 10.390227
19 S 6.750729 7.685502 7.685502 9.276645 2.255777
20 S 4.310816 9.276645 7.685502 7.685502 4.310816
21 S 4.310816 11.833620 9.276645 7.685502 7.685502
22 S 5.663721 4.310816 4.310816 6.750729 2.255777
23 S 2.255777 6.750729 4.310816 4.310816 4.310816
24 S 2.255777 9.977512 6.750729 4.310816 7.685502
25 S 6.750729 2.255777 2.255777 5.663721 5.663721
26 S 4.310816 5.663721 2.255777 2.255777 6.750729
27 S 4.310816 9.276645 5.663721 2.255777 9.276645
28 S 7.685502 5.663721 6.750729 9.276645 2.255777
29 S 4.310816 6.750729 5.663721 6.750729 2.255777
30 S 2.255777 9.276645 6.750729 5.663721 5.663721
31 S 7.685502 2.255777 4.310816 7.685502 4.310816
32 S 4.310816 4.310816 2.255777 4.310816 4.310816
33 S 2.255777 7.685502 4.310816 2.255777 6.750729
34 S 9.276645 2.255777 4.310816 7.685502 7.685502
35 S 6.750729 4.310816 2.255777 4.310816 7.685502
36 S 5.663721 7.685502 4.310816 2.255777 9.276645
11 12 13 14 15
1 Fe 5.808314 9.365624 5.808314 7.792670 10.710001
2 Fe 2.597557 5.808314 5.808313 5.808314 7.792670
3 Fe 2.597557 2.597557 7.792670 5.808314 5.808313
4 Fe 5.808313 9.365624 2.597557 5.808314 9.365624
5 Fe 2.597557 5.808313 2.597557 2.597557 5.808314
6 Fe 2.597557 2.597557 5.808314 2.597557 2.597557
7 Fe 7.792670 10.710001 2.597557 5.808314 9.365624
8 Fe 5.808314 7.792670 2.597557 2.597557 5.808314
9 Fe 5.808314 5.808313 5.808314 2.597557 2.597557
10 Fe 3.673500 7.347000 3.673500 5.195113 8.214196
11 Fe 0.000000 3.673500 5.195113 3.673500 5.195113
12 Fe 3.673500 0.000000 8.214196 5.195113 3.673500
13 Fe 5.195113 8.214196 0.000000 3.673500 7.347000
14 Fe 3.673500 5.195113 3.673500 0.000000 3.673500
15 Fe 5.195113 3.673500 7.347000 3.673500 0.000000
16 Fe 8.214196 10.390227 3.673500 5.195113 8.214196
17 Fe 7.347000 8.214196 5.195113 3.673500 5.195113
18 Fe 8.214196 7.347000 8.214196 5.195113 3.673500
19 S 4.310816 7.685502 5.663721 6.750729 9.276645
20 S 2.255777 4.310816 6.750729 5.663721 6.750729
21 S 4.310816 2.255777 9.276645 6.750729 5.663721
22 S 4.310816 7.685502 2.255777 4.310816 7.685502
23 S 2.255777 4.310816 4.310816 2.255777 4.310816
24 S 4.310816 2.255777 7.685502 4.310816 2.255777
25 S 6.750729 9.276645 2.255777 4.310816 7.685502
26 S 5.663721 6.750729 4.310816 2.255777 4.310816
27 S 6.750729 5.663721 7.685502 4.310816 2.255777
28 S 5.663721 9.276645 4.310816 6.750729 9.977512
29 S 2.255777 5.663721 4.310816 4.310816 6.750729
30 S 2.255777 2.255777 6.750729 4.310816 4.310816
31 S 6.750729 9.977512 2.255777 5.663721 9.276645
32 S 4.310816 6.750729 2.255777 2.255777 5.663721
33 S 4.310816 4.310816 5.663721 2.255777 2.255777
34 S 9.276645 11.833620 4.310816 6.750729 9.977512
35 S 7.685502 9.276645 4.310816 4.310816 6.750729
36 S 7.685502 7.685502 6.750729 4.310816 4.310816
16 17 18 19 20
1 Fe 9.365624 10.710001 12.987784 2.255777 5.663721
2 Fe 9.365624 9.365624 10.710001 2.255777 2.255777
3 Fe 10.710001 9.365624 9.365624 5.663721 2.255777
4 Fe 5.808314 7.792670 10.710001 4.310816 6.750729
5 Fe 5.808313 5.808314 7.792670 4.310816 4.310816
6 Fe 7.792670 5.808314 5.808313 6.750729 4.310816
7 Fe 2.597557 5.808313 9.365624 7.685502 9.276645
8 Fe 2.597557 2.597557 5.808313 7.685502 7.685502
9 Fe 5.808313 2.597557 2.597557 9.276645 7.685502
10 Fe 7.347000 8.214196 10.390227 2.255777 4.310816
11 Fe 8.214196 7.347000 8.214196 4.310816 2.255777
12 Fe 10.390227 8.214196 7.347000 7.685502 4.310816
13 Fe 3.673500 5.195113 8.214196 5.663721 6.750729
14 Fe 5.195113 3.673500 5.195113 6.750729 5.663721
15 Fe 8.214196 5.195113 3.673500 9.276645 6.750729
16 Fe 0.000000 3.673500 7.347000 9.276645 9.977512
17 Fe 3.673500 0.000000 3.673500 9.977512 9.276645
18 Fe 7.347000 3.673500 0.000000 11.833620 9.977512
19 S 9.276645 9.977512 11.833620 0.000000 3.673500
20 S 9.977512 9.276645 9.977512 3.673500 0.000000
21 S 11.833620 9.977512 9.276645 7.347000 3.673500
22 S 5.663721 6.750729 9.276645 3.673500 5.195113
23 S 6.750729 5.663721 6.750729 5.195113 3.673500
24 S 9.276645 6.750729 5.663721 8.214196 5.195113
25 S 2.255777 4.310816 7.685502 7.347000 8.214196
26 S 4.310816 2.255777 4.310816 8.214196 7.347000
27 S 7.685502 4.310816 2.255777 10.390227 8.214196
28 S 7.685502 9.276645 11.833620 3.688743 6.371501
29 S 7.685502 7.685502 9.276645 3.688743 3.688743
30 S 9.276645 7.685502 7.685502 6.371501 3.688743
31 S 4.310816 6.750729 9.977512 6.371501 8.221024
32 S 4.310816 4.310816 6.750729 6.371501 6.371501
33 S 6.750729 4.310816 4.310816 8.221024 6.371501
34 S 2.255777 5.663721 9.276645 9.724939 11.025590
35 S 2.255777 2.255777 5.663721 9.724939 9.724939
36 S 5.663721 2.255777 2.255777 11.025590 9.724939
21 22 23 24 25
1 Fe 9.276645 4.310816 6.750729 9.977512 7.685502
2 Fe 5.663721 4.310816 4.310816 6.750729 7.685502
3 Fe 2.255777 6.750729 4.310816 4.310816 9.276645
4 Fe 9.977512 2.255777 5.663721 9.276645 4.310816
5 Fe 6.750729 2.255777 2.255777 5.663721 4.310816
6 Fe 4.310816 5.663721 2.255777 2.255777 6.750729
7 Fe 11.833620 4.310816 6.750729 9.977512 2.255777
8 Fe 9.276645 4.310816 4.310816 6.750729 2.255777
9 Fe 7.685502 6.750729 4.310816 4.310816 5.663721
10 Fe 7.685502 2.255777 4.310816 7.685502 5.663721
11 Fe 4.310816 4.310816 2.255777 4.310816 6.750729
12 Fe 2.255777 7.685502 4.310816 2.255777 9.276645
13 Fe 9.276645 2.255777 4.310816 7.685502 2.255777
14 Fe 6.750729 4.310816 2.255777 4.310816 4.310816
15 Fe 5.663721 7.685502 4.310816 2.255777 7.685502
16 Fe 11.833620 5.663721 6.750729 9.276645 2.255777
17 Fe 9.977512 6.750729 5.663721 6.750729 4.310816
18 Fe 9.276645 9.276645 6.750729 5.663721 7.685502
19 S 7.347000 3.673500 5.195113 8.214196 7.347000
20 S 3.673500 5.195113 3.673500 5.195113 8.214196
21 S 0.000000 8.214196 5.195113 3.673500 10.390227
22 S 8.214196 0.000000 3.673500 7.347000 3.673500
23 S 5.195113 3.673500 0.000000 3.673500 5.195114
24 S 3.673500 7.347000 3.673500 0.000000 8.214196
25 S 10.390227 3.673500 5.195114 8.214196 0.000000
26 S 8.214196 5.195114 3.673500 5.195114 3.673500
27 S 7.347000 8.214196 5.195114 3.673500 7.347000
28 S 9.724939 3.688743 6.371501 9.724939 6.371501
29 S 6.371501 3.688743 3.688743 6.371501 6.371501
30 S 3.688743 6.371501 3.688743 3.688743 8.221024
31 S 11.025590 3.688743 6.371501 9.724939 3.688743
32 S 8.221024 3.688743 3.688743 6.371501 3.688743
33 S 6.371501 6.371501 3.688743 3.688743 6.371501
34 S 13.249228 6.371501 8.221024 11.025590 3.688743
35 S 11.025590 6.371501 6.371501 8.221024 3.688743
36 S 9.724939 8.221024 6.371501 6.371501 6.371501
26 27 28 29 30
1 Fe 9.276645 11.833620 2.255777 4.310816 7.685502
2 Fe 7.685502 9.276645 4.310816 2.255777 4.310816
3 Fe 7.685502 7.685502 7.685502 4.310816 2.255777
4 Fe 6.750729 9.977512 2.255777 4.310816 7.685502
5 Fe 4.310816 6.750729 4.310816 2.255777 4.310816
6 Fe 4.310816 4.310816 7.685502 4.310816 2.255777
7 Fe 5.663721 9.276645 5.663721 6.750729 9.276645
8 Fe 2.255777 5.663721 6.750729 5.663721 6.750729
9 Fe 2.255777 2.255777 9.276645 6.750729 5.663721
10 Fe 6.750729 9.276645 2.255777 2.255777 5.663721
11 Fe 5.663721 6.750729 5.663721 2.255777 2.255777
12 Fe 6.750729 5.663721 9.276645 5.663721 2.255777
13 Fe 4.310816 7.685502 4.310816 4.310816 6.750729
14 Fe 2.255777 4.310816 6.750729 4.310816 4.310816
15 Fe 4.310816 2.255777 9.977512 6.750729 4.310816
16 Fe 4.310816 7.685502 7.685502 7.685502 9.276645
17 Fe 2.255777 4.310816 9.276645 7.685502 7.685502
18 Fe 4.310816 2.255777 11.833620 9.276645 7.685502
19 S 8.214196 10.390227 3.688743 3.688743 6.371501
20 S 7.347000 8.214196 6.371501 3.688743 3.688743
21 S 8.214196 7.347000 9.724939 6.371501 3.688743
22 S 5.195114 8.214196 3.688743 3.688743 6.371501
23 S 3.673500 5.195114 6.371501 3.688743 3.688743
24 S 5.195114 3.673500 9.724939 6.371501 3.688743
25 S 3.673500 7.347000 6.371501 6.371501 8.221024
26 S 0.000000 3.673500 8.221024 6.371501 6.371501
27 S 3.673500 0.000000 11.025590 8.221024 6.371501
28 S 8.221024 11.025590 0.000000 3.673500 7.347000
29 S 6.371501 8.221024 3.673500 0.000000 3.673500
30 S 6.371501 6.371501 7.347000 3.673500 0.000000
31 S 6.371501 9.724939 3.673500 5.195113 8.214196
32 S 3.688743 6.371501 5.195113 3.673500 5.195114
33 S 3.688743 3.688743 8.214196 5.195114 3.673500
34 S 6.371501 9.724939 7.347000 8.214196 10.390227
35 S 3.688743 6.371501 8.214196 7.347000 8.214196
36 S 3.688743 3.688743 10.390227 8.214196 7.347000
31 32 33 34 35
1 Fe 5.663721 6.750729 9.276645 9.276645 9.977512
2 Fe 6.750729 5.663721 6.750729 9.977512 9.276645
3 Fe 9.276645 6.750729 5.663721 11.833620 9.977512
4 Fe 2.255777 4.310816 7.685502 5.663721 6.750729
5 Fe 4.310816 2.255777 4.310816 6.750729 5.663721
6 Fe 7.685502 4.310816 2.255777 9.276645 6.750729
7 Fe 2.255777 4.310816 7.685502 2.255777 4.310816
8 Fe 4.310816 2.255777 4.310816 4.310816 2.255777
9 Fe 7.685502 4.310816 2.255777 7.685502 4.310816
10 Fe 4.310816 4.310816 6.750729 7.685502 7.685502
11 Fe 6.750729 4.310816 4.310816 9.276645 7.685502
12 Fe 9.977512 6.750729 4.310816 11.833620 9.276645
13 Fe 2.255777 2.255777 5.663721 4.310816 4.310816
14 Fe 5.663721 2.255777 2.255777 6.750729 4.310816
15 Fe 9.276645 5.663721 2.255777 9.977512 6.750729
16 Fe 4.310816 4.310816 6.750729 2.255777 2.255777
17 Fe 6.750729 4.310816 4.310816 5.663721 2.255777
18 Fe 9.977512 6.750729 4.310816 9.276645 5.663721
19 S 6.371501 6.371501 8.221024 9.724939 9.724939
20 S 8.221024 6.371501 6.371501 11.025590 9.724939
21 S 11.025590 8.221024 6.371501 13.249228 11.025590
22 S 3.688743 3.688743 6.371501 6.371501 6.371501
23 S 6.371501 3.688743 3.688743 8.221024 6.371501
24 S 9.724939 6.371501 3.688743 11.025590 8.221024
25 S 3.688743 3.688743 6.371501 3.688743 3.688743
26 S 6.371501 3.688743 3.688743 6.371501 3.688743
27 S 9.724939 6.371501 3.688743 9.724939 6.371501
28 S 3.673500 5.195113 8.214196 7.347000 8.214196
29 S 5.195113 3.673500 5.195114 8.214196 7.347000
30 S 8.214196 5.195114 3.673500 10.390227 8.214196
31 S 0.000000 3.673500 7.347000 3.673500 5.195113
32 S 3.673500 0.000000 3.673500 5.195113 3.673500
33 S 7.347000 3.673500 0.000000 8.214196 5.195114
34 S 3.673500 5.195113 8.214196 0.000000 3.673500
35 S 5.195113 3.673500 5.195114 3.673500 0.000000
36 S 8.214196 5.195114 3.673500 7.347000 3.673500
36
1 Fe 11.833620
2 Fe 9.977512
3 Fe 9.276645
4 Fe 9.276645
5 Fe 6.750729
6 Fe 5.663721
7 Fe 7.685502
8 Fe 4.310816
9 Fe 2.255777
10 Fe 9.276645
11 Fe 7.685502
12 Fe 7.685502
13 Fe 6.750729
14 Fe 4.310816
15 Fe 4.310816
16 Fe 5.663721
17 Fe 2.255777
18 Fe 2.255777
19 S 11.025590
20 S 9.724939
21 S 9.724939
22 S 8.221024
23 S 6.371501
24 S 6.371501
25 S 6.371501
26 S 3.688743
27 S 3.688743
28 S 10.390227
29 S 8.214196
30 S 7.347000
31 S 8.214196
32 S 5.195114
33 S 3.673500
34 S 7.347000
35 S 3.673500
36 S 0.000000
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 1
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-06
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.000000
--------------------------------------------------------
Mixing method: BROYDEN_MIXING
charge density mixing in g-space
--------------------------------------------------------
No outer SCF
PW_GRID| Information for grid number 1
PW_GRID| Cutoff [a.u.] 200.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -67 67 Points: 135
PW_GRID| Bounds 2 -67 67 Points: 135
PW_GRID| Bounds 3 -121 121 Points: 243
PW_GRID| Volume element (a.u.^3) 0.3726E-02 Volume (a.u.^3) 16499.4272
PW_GRID| Grid span FULLSPACE
PW_GRID| Information for grid number 2
PW_GRID| Number of the reference grid 1
PW_GRID| Cutoff [a.u.] 66.7
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -40 39 Points: 80
PW_GRID| Bounds 2 -40 39 Points: 80
PW_GRID| Bounds 3 -72 71 Points: 144
PW_GRID| Volume element (a.u.^3) 0.1790E-01 Volume (a.u.^3) 16499.4272
PW_GRID| Grid span FULLSPACE
PW_GRID| Information for grid number 3
PW_GRID| Number of the reference grid 1
PW_GRID| Cutoff [a.u.] 22.2
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -22 22 Points: 45
PW_GRID| Bounds 2 -22 22 Points: 45
PW_GRID| Bounds 3 -40 40 Points: 81
PW_GRID| Volume element (a.u.^3) 0.1006 Volume (a.u.^3) 16499.4272
PW_GRID| Grid span FULLSPACE
PW_GRID| Information for grid number 4
PW_GRID| Number of the reference grid 1
PW_GRID| Cutoff [a.u.] 7.4
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -12 12 Points: 25
PW_GRID| Bounds 2 -12 12 Points: 25
PW_GRID| Bounds 3 -24 23 Points: 48
PW_GRID| Volume element (a.u.^3) 0.5500 Volume (a.u.^3) 16499.4272
PW_GRID| Grid span FULLSPACE
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
*** WARNING in pw_env_methods.F:738 :: The selected periodicities in the ***
*** sections &CELL and &POISSON do not match ***
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -67 67 Points: 135
RS_GRID| Bounds 2 -67 67 Points: 135
RS_GRID| Bounds 3 -121 121 Points: 243
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -40 39 Points: 80
RS_GRID| Bounds 2 -40 39 Points: 80
RS_GRID| Bounds 3 -72 71 Points: 144
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -22 22 Points: 45
RS_GRID| Bounds 2 -22 22 Points: 45
RS_GRID| Bounds 3 -40 40 Points: 81
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -12 12 Points: 25
RS_GRID| Bounds 2 -12 12 Points: 25
RS_GRID| Bounds 3 -24 23 Points: 48
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 ***
*******************************************************************************
Number of electrons: 396
Number of occupied orbitals: 198
Number of molecular orbitals: 198
Number of orbital functions: 702
Number of independent orbital functions: 702
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: Fe
Electronic structure
Total number of core electrons 10.00
Total number of valence electrons 16.00
Total number of electrons 26.00
Multiplicity not specified
S [ 2.00 2.00] 2.00 2.00
P [ 6.00] 6.00
D 6.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 14.7298 -106.856507730108
2 2.03640 -120.266014292353
3 2.34315 -122.355221494165
4 0.515764 -122.814070968459
5 0.283969E-01 -122.843067516310
6 0.532192E-03 -122.843168247025
7 0.480061E-04 -122.843168280654
8 0.137447E-04 -122.843168280910
9 0.603616E-07 -122.843168280933
Energy components [Hartree] Total Energy :: -122.843168280933
Band Energy :: -21.618389017888
Kinetic Energy :: 66.658713191137
Potential Energy :: -189.501881472070
Virial (-V/T) :: 2.842867382223
Core Energy :: -215.429567167069
XC Energy :: -12.618658017622
Coulomb Energy :: 105.205056903758
Total Pseudopotential Energy :: -282.193518556190
Local Pseudopotential Energy :: -259.343245965568
Nonlocal Pseudopotential Energy :: -22.850272590622
Confinement :: 1.052381979843
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -3.484145 -94.808401
2 0 2.000 -0.149601 -4.070863
1 1 6.000 -2.152736 -58.578928
1 2 6.000 -0.239080 -6.505698
Total Electron Density at R=0: 0.008739
Guess for atomic kind: S
Electronic structure
Total number of core electrons 10.00
Total number of valence electrons 6.00
Total number of electrons 16.00
Multiplicity not specified
S [ 2.00 2.00] 2.00
P [ 6.00] 4.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.481876E-01 -9.950335276090
2 0.287890E-01 -9.950767587033
3 0.584670E-04 -9.951022119391
4 0.305757E-07 -9.951022120379
Energy components [Hartree] Total Energy :: -9.951022120379
Band Energy :: -2.151712950685
Kinetic Energy :: 3.734637972089
Potential Energy :: -13.685660092468
Virial (-V/T) :: 3.664521218589
Core Energy :: -16.328405097265
XC Energy :: -2.049569810322
Coulomb Energy :: 8.426952787209
Total Pseudopotential Energy :: -20.121589759272
Local Pseudopotential Energy :: -22.311145307128
Nonlocal Pseudopotential Energy :: 2.189555547855
Confinement :: 0.585466899181
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.607819 -16.539585
1 1 4.000 -0.234019 -6.367979
Total Electron Density at R=0: 0.000550
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
396 396.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Dav. 0.40E+00 4.2 1.58850833 -2365.9667049268 -2.37E+03
Leaving inner SCF loop after reaching 1 steps.
Electronic density on regular grids: -395.9999999779 0.0000000221
Core density on regular grids: 395.9999999811 -0.0000000189
Total charge density on r-space grids: 0.0000000032
Total charge density g-space grids: 0.0000000032
Overlap energy of the core charge distribution: 0.00000000001753
Self energy of the core charge distribution: -4046.04529915676721
Core Hamiltonian energy: 1158.48495395426062
Hartree energy: 801.03882918686338
Exchange-correlation energy: -279.44518891120532
Total energy: -2365.96670492683052
*** WARNING in qs_scf.F:602 :: SCF run NOT converged ***
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Fe 1 12.825148 3.174852
2 Fe 1 13.280341 2.719659
3 Fe 1 20.632206 -4.632206
4 Fe 1 15.168429 0.831571
5 Fe 1 19.856142 -3.856142
6 Fe 1 20.183696 -4.183696
7 Fe 1 15.313301 0.686699
8 Fe 1 20.576278 -4.576278
9 Fe 1 19.796681 -3.796681
10 Fe 1 17.537318 -1.537318
11 Fe 1 20.968344 -4.968344
12 Fe 1 13.987190 2.012810
13 Fe 1 18.402501 -2.402501
14 Fe 1 21.033517 -5.033517
15 Fe 1 13.574712 2.425288
16 Fe 1 11.375704 4.624296
17 Fe 1 12.178903 3.821097
18 Fe 1 13.559542 2.440458
19 S 2 3.742855 2.257145
20 S 2 4.897300 1.102700
21 S 2 4.406456 1.593544
22 S 2 5.231552 0.768448
23 S 2 6.281443 -0.281443
24 S 2 4.566591 1.433409
25 S 2 5.226853 0.773147
26 S 2 5.649949 0.350051
27 S 2 4.802075 1.197925
28 S 2 4.975070 1.024930
29 S 2 6.084516 -0.084516
30 S 2 5.842226 0.157774
31 S 2 5.500878 0.499122
32 S 2 6.182305 -0.182305
33 S 2 5.681153 0.318847
34 S 2 4.832626 1.167374
35 S 2 5.722435 0.277565
36 S 2 6.123763 -0.123763
# Total charge 396.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Fe 1 16.000 13.613 2.387
2 Fe 1 16.000 14.042 1.958
3 Fe 1 16.000 21.260 -5.260
4 Fe 1 16.000 15.849 0.151
5 Fe 1 16.000 20.549 -4.549
6 Fe 1 16.000 20.838 -4.838
7 Fe 1 16.000 16.081 -0.081
8 Fe 1 16.000 21.119 -5.119
9 Fe 1 16.000 20.542 -4.542
10 Fe 1 16.000 18.241 -2.241
11 Fe 1 16.000 21.467 -5.467
12 Fe 1 16.000 14.791 1.209
13 Fe 1 16.000 19.097 -3.097
14 Fe 1 16.000 21.528 -5.528
15 Fe 1 16.000 14.306 1.694
16 Fe 1 16.000 12.451 3.549
17 Fe 1 16.000 13.229 2.771
18 Fe 1 16.000 14.547 1.453
19 S 2 6.000 3.296 2.704
20 S 2 6.000 4.285 1.715
21 S 2 6.000 3.624 2.376
22 S 2 6.000 4.611 1.389
23 S 2 6.000 5.565 0.435
24 S 2 6.000 3.995 2.005
25 S 2 6.000 4.560 1.440
26 S 2 6.000 4.952 1.048
27 S 2 6.000 4.128 1.872
28 S 2 6.000 4.207 1.793
29 S 2 6.000 5.247 0.753
30 S 2 6.000 5.110 0.890
31 S 2 6.000 4.693 1.307
32 S 2 6.000 5.442 0.558
33 S 2 6.000 5.003 0.997
34 S 2 6.000 3.860 2.140
35 S 2 6.000 4.780 1.220
36 S 2 6.000 5.087 0.913
Total Charge 0.006
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -2310.548340591065426
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Fe 0.01730489 -1.06452955 -0.04316862
2 1 Fe 0.46065531 0.88466826 -0.15068478
3 1 Fe -2.14316267 1.11093346 0.02618638
4 1 Fe 0.06923629 -0.53660084 0.17609489
5 1 Fe -0.49985808 -0.78193802 0.17735090
6 1 Fe -0.10273098 1.85716830 0.38584208
7 1 Fe -0.29751555 -0.55406258 -0.02060564
8 1 Fe 2.32660899 -0.87773247 -0.04402541
9 1 Fe 0.97963208 1.21424848 0.15106306
10 1 Fe -0.86679971 -0.59869580 0.16984049
11 1 Fe -1.54335001 -0.54080392 0.47658070
12 1 Fe 0.11014084 -0.22730281 -0.07031087
13 1 Fe 0.20424965 -0.96298143 -0.11845621
14 1 Fe 0.58004769 0.28979042 0.25192486
15 1 Fe -0.06926462 0.00913469 -0.34152498
16 1 Fe -1.16341531 1.38346689 -0.50252328
17 1 Fe 0.17058668 0.35125825 0.25932851
18 1 Fe 1.11602065 0.10165410 0.13954532
19 2 S -0.37460757 0.55364122 -1.02898366
20 2 S -0.37075122 0.10647344 -0.77061183
21 2 S -0.65408866 0.31477447 -1.77623862
22 2 S 0.00851575 -0.04692635 0.02020100
23 2 S -0.01852123 0.01751496 -0.20761511
24 2 S 0.00790772 0.26402969 -0.80731759
25 2 S 0.08858600 -0.27449095 -0.09496946
26 2 S 0.19732237 0.05079109 0.20296522
27 2 S -0.15145913 0.55192045 -0.96455967
28 2 S 0.33663183 -0.72957476 0.94646423
29 2 S -0.29580392 -0.22991520 -0.10366233
30 2 S -0.03959548 0.19164078 -0.11052705
31 2 S 0.00060966 -0.67635410 0.78543044
32 2 S 0.12332052 -0.28847960 -0.08109513
33 2 S 0.02487527 0.15062450 -0.13221957
34 2 S 0.63245021 -1.15276042 1.71614736
35 2 S 0.74997009 0.03124380 0.84613673
36 2 S 0.38768379 0.10950970 0.50116908
SUM OF ATOMIC FORCES 0.00143213 0.00133813 -0.13682854 0.13684258
-------- Informations at step = 0 ------------
Optimization Method = BFGS
Total Energy = -2310.5483405911
Used time = 12.647
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 1
--------------------------
Step is scaled; Scaling factor = 0.02668
Number of electrons: 396
Number of occupied orbitals: 198
Number of molecular orbitals: 198
Number of orbital functions: 702
Number of independent orbital functions: 702
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 0
B(1) = 1.000000
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Dav. 0.40E+00 3.6 10.88106631 -2318.4737428072 -2.32E+03
Leaving inner SCF loop after reaching 1 steps.
Electronic density on regular grids: -395.9999999875 0.0000000125
Core density on regular grids: 395.9999999811 -0.0000000189
Total charge density on r-space grids: -0.0000000064
Total charge density g-space grids: -0.0000000064
Overlap energy of the core charge distribution: 0.00000000002469
Self energy of the core charge distribution: -4046.04529915676721
Core Hamiltonian energy: 1049.14149020615559
Hartree energy: 953.52613837601018
Exchange-correlation energy: -275.09607223267108
Total energy: -2318.47374280724762
*** WARNING in qs_scf.F:602 :: SCF run NOT converged ***
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Fe 1 47.134484 -31.134484
2 Fe 1 28.475147 -12.475147
3 Fe 1 2.082889 13.917111
4 Fe 1 24.511923 -8.511923
5 Fe 1 0.036614 15.963386
6 Fe 1 -0.062618 16.062618
7 Fe 1 30.836753 -14.836753
8 Fe 1 -1.597987 17.597987
9 Fe 1 1.289555 14.710445
10 Fe 1 8.420417 7.579583
11 Fe 1 0.262928 15.737072
12 Fe 1 26.456089 -10.456089
13 Fe 1 1.831145 14.168855
14 Fe 1 0.016110 15.983890
15 Fe 1 22.996862 -6.996862
16 Fe 1 45.115602 -29.115602
17 Fe 1 21.639128 -5.639128
18 Fe 1 38.158043 -22.158043
19 S 2 20.706942 -14.706942
20 S 2 2.655377 3.344623
21 S 2 19.028448 -13.028448
22 S 2 0.118213 5.881787
23 S 2 0.009959 5.990041
24 S 2 4.667489 1.332511
25 S 2 3.827460 2.172540
26 S 2 0.087371 5.912629
27 S 2 8.505804 -2.505804
28 S 2 9.525848 -3.525848
29 S 2 -0.120343 6.120343
30 S 2 0.215019 5.784981
31 S 2 3.616015 2.383985
32 S 2 0.033815 5.966185
33 S 2 0.151275 5.848725
34 S 2 20.342922 -14.342922
35 S 2 5.853021 0.146979
36 S 2 -0.827717 6.827717
# Total charge 396.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Fe 1 16.000 45.564 -29.564
2 Fe 1 16.000 27.892 -11.892
3 Fe 1 16.000 4.914 11.086
4 Fe 1 16.000 24.467 -8.467
5 Fe 1 16.000 0.071 15.929
6 Fe 1 16.000 0.344 15.656
7 Fe 1 16.000 30.682 -14.682
8 Fe 1 16.000 1.431 14.569
9 Fe 1 16.000 2.874 13.126
10 Fe 1 16.000 11.912 4.088
11 Fe 1 16.000 0.216 15.784
12 Fe 1 16.000 26.967 -10.967
13 Fe 1 16.000 2.762 13.238
14 Fe 1 16.000 0.035 15.965
15 Fe 1 16.000 23.339 -7.339
16 Fe 1 16.000 41.252 -25.252
17 Fe 1 16.000 21.892 -5.892
18 Fe 1 16.000 36.609 -20.609
19 S 2 6.000 18.366 -12.366
20 S 2 6.000 2.614 3.386
21 S 2 6.000 15.324 -9.324
22 S 2 6.000 0.506 5.494
23 S 2 6.000 0.023 5.977
24 S 2 6.000 4.662 1.338
25 S 2 6.000 4.944 1.056
26 S 2 6.000 0.168 5.832
27 S 2 6.000 7.951 -1.951
28 S 2 6.000 9.128 -3.128
29 S 2 6.000 0.332 5.668
30 S 2 6.000 0.197 5.803
31 S 2 6.000 3.714 2.286
32 S 2 6.000 0.036 5.964
33 S 2 6.000 0.106 5.894
34 S 2 6.000 17.801 -11.801
35 S 2 6.000 6.106 -0.106
36 S 2 6.000 0.771 5.229
Total Charge 0.028
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: 90.632225783955562
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Fe 92.20987806 65.65520851 4.22497355
2 1 Fe 12.11446370 4.43310509 8.92698587
3 1 Fe -17.69917624 50.26420632 6.27997291
4 1 Fe 5.87603162 -0.21201008 -1.13479912
5 1 Fe -14.21849045 -20.77247588 1.84289266
6 1 Fe -8.46928540 37.62089656 3.11591384
7 1 Fe 15.55774142 20.31256519 -9.36629077
8 1 Fe 54.50947148 -40.31496549 0.91409337
9 1 Fe 23.64738629 37.51220015 4.34889062
10 1 Fe -43.81708271 -30.82736114 4.47933769
11 1 Fe -27.82782661 -4.73431891 3.35605223
12 1 Fe -0.10855064 -15.13660614 3.93297986
13 1 Fe 17.68643044 -34.03832328 1.53521296
14 1 Fe 11.14463488 5.12284695 1.80811920
15 1 Fe -3.71302518 -5.00932108 -2.08063791
16 1 Fe -82.26081929 16.57313168 -32.44899331
17 1 Fe -2.40371483 5.98398666 -0.98376606
18 1 Fe -43.05893555 -71.12805776 4.03439065
19 2 S 32.54161193 -5.81926276 -26.93481581
20 2 S -8.23308809 -3.20787103 2.91554188
21 2 S 40.51070255 -47.76069772 10.45695517
22 2 S -6.55129673 -12.76726651 6.40311489
23 2 S -2.98338358 1.58909344 12.88475132
24 2 S -2.40196736 6.79248226 0.52515524
25 2 S 20.03548235 -8.71598927 -5.23029830
26 2 S 10.81698951 0.39880762 9.00520479
27 2 S 14.12999609 -5.23983313 -8.36328530
28 2 S -25.04886474 -1.07499937 14.00873195
29 2 S -13.85535688 -9.75056566 -5.22255620
30 2 S -6.26763811 12.15008213 -5.49180207
31 2 S 2.08994363 -5.03165281 0.33690439
32 2 S 4.72799324 -6.41445889 -10.88206088
33 2 S 3.39235830 11.33853791 -7.80711538
34 2 S -55.92891927 51.00255575 4.90128847
35 2 S 2.96078901 -14.71208590 7.25680885
36 2 S 0.88087566 15.90961745 -1.48234338
SUM OF ATOMIC FORCES -0.01464151 -0.00879913 0.06550785 0.06769843
-------- Informations at step = 1 ------------
Optimization Method = BFGS
Total Energy = 90.6322257840
Real energy change = 2401.1805663750
Predicted change in energy = -9.2863595512
Scaling factor = 0.0266849626
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 10.575
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.1434589241
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 92.2098780643
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 23.8825638506
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 2
--------------------------
Step is scaled; Scaling factor = 0.00000
Number of electrons: 396
Number of occupied orbitals: 198
Number of molecular orbitals: 198
Number of orbital functions: 702
Number of independent orbital functions: 702
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 0
B(1) = 2.000000
B(2) = -1.000000
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Dav. 0.40E+00 3.3 72.14605305 -46.6571821560 -4.67E+01
Leaving inner SCF loop after reaching 1 steps.
Electronic density on regular grids: -395.9999999914 0.0000000086
Core density on regular grids: 395.9999999812 -0.0000000188
Total charge density on r-space grids: -0.0000000102
Total charge density g-space grids: -0.0000000102
Overlap energy of the core charge distribution: 0.00000000097120
Self energy of the core charge distribution: -4046.04529915676721
Core Hamiltonian energy: 1179.43372677473485
Hartree energy: 3119.34130366965110
Exchange-correlation energy: -299.38691344456237
Total energy: -46.65718215597207
*** WARNING in qs_scf.F:602 :: SCF run NOT converged ***
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Fe 1 0.034145 15.965855
2 Fe 1 1.167645 14.832355
3 Fe 1 25.929023 -9.929023
4 Fe 1 0.567213 15.432787
5 Fe 1 3.223815 12.776185
6 Fe 1 21.609298 -5.609298
7 Fe 1 -0.855975 16.855975
8 Fe 1 29.521391 -13.521391
9 Fe 1 32.731641 -16.731641
10 Fe 1 13.931004 2.068996
11 Fe 1 17.413266 -1.413266
12 Fe 1 -2.656705 18.656705
13 Fe 1 36.059594 -20.059594
14 Fe 1 -3.431149 19.431149
15 Fe 1 7.615151 8.384849
16 Fe 1 0.726706 15.273294
17 Fe 1 21.922023 -5.922023
18 Fe 1 -0.784836 16.784836
19 S 2 0.070563 5.929437
20 S 2 19.268322 -13.268322
21 S 2 0.415846 5.584154
22 S 2 22.886374 -16.886374
23 S 2 10.745267 -4.745267
24 S 2 6.205797 -0.205797
25 S 2 0.790856 5.209144
26 S 2 22.798011 -16.798011
27 S 2 -1.136095 7.136095
28 S 2 0.292050 5.707950
29 S 2 23.763232 -17.763232
30 S 2 23.921831 -17.921831
31 S 2 3.793060 2.206940
32 S 2 17.831120 -11.831120
33 S 2 23.284576 -17.284576
34 S 2 0.144221 5.855779
35 S 2 1.053983 4.946017
36 S 2 15.147737 -9.147737
# Total charge 396.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Fe 1 16.000 0.323 15.677
2 Fe 1 16.000 5.961 10.039
3 Fe 1 16.000 26.440 -10.440
4 Fe 1 16.000 4.213 11.787
5 Fe 1 16.000 8.890 7.110
6 Fe 1 16.000 19.515 -3.515
7 Fe 1 16.000 1.596 14.404
8 Fe 1 16.000 24.397 -8.397
9 Fe 1 16.000 27.162 -11.162
10 Fe 1 16.000 14.770 1.230
11 Fe 1 16.000 18.967 -2.967
12 Fe 1 16.000 3.435 12.565
13 Fe 1 16.000 29.115 -13.115
14 Fe 1 16.000 4.417 11.583
15 Fe 1 16.000 10.696 5.304
16 Fe 1 16.000 1.715 14.285
17 Fe 1 16.000 23.825 -7.825
18 Fe 1 16.000 2.395 13.605
19 S 2 6.000 0.294 5.706
20 S 2 6.000 16.907 -10.907
21 S 2 6.000 0.526 5.474
22 S 2 6.000 18.389 -12.389
23 S 2 6.000 7.894 -1.894
24 S 2 6.000 6.538 -0.538
25 S 2 6.000 3.380 2.620
26 S 2 6.000 19.521 -13.521
27 S 2 6.000 1.115 4.885
28 S 2 6.000 0.538 5.462
29 S 2 6.000 18.712 -12.712
30 S 2 6.000 18.617 -12.617
31 S 2 6.000 4.369 1.631
32 S 2 6.000 15.411 -9.411
33 S 2 6.000 19.142 -13.142
34 S 2 6.000 0.202 5.798
35 S 2 6.000 2.839 3.161
36 S 2 6.000 13.621 -7.621
Total Charge 0.152
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -248.744582861679334
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Fe 1.02040790 -2.52184122 -1.10217877
2 1 Fe 32.45202877 55.98100371 -4.95442997
3 1 Fe 26.25267317 -15.69258841 7.10454107
4 1 Fe 12.09742286 20.36307231 2.64833958
5 1 Fe -15.23926266 -23.46328948 -7.44507833
6 1 Fe -4.76220632 8.27308471 -17.02270165
7 1 Fe -17.59446555 1.76896167 -2.17834131
8 1 Fe -16.51686368 19.68326274 4.64089557
9 1 Fe 5.56315934 -19.73174788 -12.67993531
10 1 Fe 24.04374100 24.98040658 -2.00073241
11 1 Fe -34.99005510 8.03376730 -7.08196821
12 1 Fe 15.92551034 -51.27198743 -11.43737064
13 1 Fe 1.41415092 13.49475397 0.08016906
14 1 Fe 34.56595991 4.84167648 -8.55509754
15 1 Fe -10.19115678 -45.80653887 -13.58764461
16 1 Fe -10.67088990 23.83717433 -3.60723885
17 1 Fe -65.23078490 29.69047587 3.83989798
18 1 Fe -1.90822256 -48.23646105 -6.45654216
19 2 S 1.04140007 7.33715747 10.88349699
20 2 S 40.37633436 1.61859630 -37.41678693
21 2 S 1.22882072 -12.09120864 8.56199655
22 2 S 2.49761107 7.72901434 -36.63255958
23 2 S -5.11833554 1.68459035 -43.32023408
24 2 S 0.98452924 -14.16100319 -2.73407205
25 2 S -15.96453040 16.53947289 3.99308563
26 2 S 13.25856626 2.75724822 -68.02510150
27 2 S -5.74881986 -18.29140457 7.30333941
28 2 S 5.43633435 -0.06844583 -12.60267631
29 2 S 9.59834296 3.79074432 55.16913156
30 2 S 10.38818682 -6.33962056 58.04833375
31 2 S -4.89250673 7.05840087 -4.72175941
32 2 S 5.70125816 -16.52435659 54.61429800
33 2 S 2.64461744 13.03548795 70.89572039
34 2 S -0.84223542 -2.20320793 -11.95772097
35 2 S -11.43101471 15.95876474 -3.10337247
36 2 S -25.38830474 -12.04901756 30.86035285
SUM OF ATOMIC FORCES 0.00140082 0.00439790 0.02005532 0.02057959
-------- Informations at step = 2 ------------
Optimization Method = BFGS
Total Energy = -248.7445828617
Real energy change = -339.3768086456
Predicted change in energy = -2259.3438223037
Scaling factor = 0.0000005089
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 9.162
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.1214897760
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 70.8957203881
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 22.9064007678
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 3
--------------------------
Step is scaled; Scaling factor = 0.00009
Number of electrons: 396
Number of occupied orbitals: 198
Number of molecular orbitals: 198
Number of orbital functions: 702
Number of independent orbital functions: 702
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 1
B(1) = 2.500000
B(2) = -2.000000
B(3) = 0.500000
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Dav. 0.40E+00 3.2 85.34177636 -252.3055370429 -2.52E+02
Leaving inner SCF loop after reaching 1 steps.
Electronic density on regular grids: -395.9999999947 0.0000000053
Core density on regular grids: 395.9999999811 -0.0000000189
Total charge density on r-space grids: -0.0000000136
Total charge density g-space grids: -0.0000000136
Overlap energy of the core charge distribution: 0.00000000138079
Self energy of the core charge distribution: -4046.04529915676721
Core Hamiltonian energy: 895.08760072362134
Hartree energy: 3112.12447495597053
Exchange-correlation energy: -213.47231356706078
Total energy: -252.30553704285575
*** WARNING in qs_scf.F:602 :: SCF run NOT converged ***
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Fe 1 9.570400 6.429600
2 Fe 1 19.356774 -3.356774
3 Fe 1 -0.610084 16.610084
4 Fe 1 27.858839 -11.858839
5 Fe 1 16.165194 -0.165194
6 Fe 1 9.836661 6.163339
7 Fe 1 33.173288 -17.173288
8 Fe 1 3.810875 12.189125
9 Fe 1 0.276700 15.723300
10 Fe 1 30.633696 -14.633696
11 Fe 1 5.246298 10.753702
12 Fe 1 27.611697 -11.611697
13 Fe 1 1.057104 14.942896
14 Fe 1 14.456270 1.543730
15 Fe 1 25.493268 -9.493268
16 Fe 1 31.194063 -15.194063
17 Fe 1 1.532042 14.467958
18 Fe 1 29.693385 -13.693385
19 S 2 21.553410 -15.553410
20 S 2 0.372366 5.627634
21 S 2 17.631298 -11.631298
22 S 2 -0.668960 6.668960
23 S 2 0.421516 5.578484
24 S 2 3.871346 2.128654
25 S 2 7.178805 -1.178805
26 S 2 0.076518 5.923482
27 S 2 12.133053 -6.133053
28 S 2 20.465673 -14.465673
29 S 2 -0.310519 6.310519
30 S 2 0.011685 5.988315
31 S 2 4.408345 1.591655
32 S 2 0.134488 5.865512
33 S 2 0.329917 5.670083
34 S 2 20.506329 -14.506329
35 S 2 2.224474 3.775526
36 S 2 -0.696210 6.696210
# Total charge 396.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Fe 1 16.000 18.960 -2.960
2 Fe 1 16.000 19.959 -3.959
3 Fe 1 16.000 3.766 12.234
4 Fe 1 16.000 23.430 -7.430
5 Fe 1 16.000 16.172 -0.172
6 Fe 1 16.000 11.659 4.341
7 Fe 1 16.000 27.577 -11.577
8 Fe 1 16.000 9.318 6.682
9 Fe 1 16.000 3.883 12.117
10 Fe 1 16.000 27.705 -11.705
11 Fe 1 16.000 5.193 10.807
12 Fe 1 16.000 22.616 -6.616
13 Fe 1 16.000 5.474 10.526
14 Fe 1 16.000 14.565 1.435
15 Fe 1 16.000 25.248 -9.248
16 Fe 1 16.000 23.874 -7.874
17 Fe 1 16.000 2.104 13.896
18 Fe 1 16.000 24.169 -8.169
19 S 2 6.000 17.776 -11.776
20 S 2 6.000 0.326 5.674
21 S 2 6.000 15.839 -9.839
22 S 2 6.000 0.767 5.233
23 S 2 6.000 0.424 5.576
24 S 2 6.000 5.938 0.062
25 S 2 6.000 7.872 -1.872
26 S 2 6.000 0.163 5.837
27 S 2 6.000 12.050 -6.050
28 S 2 6.000 17.625 -11.625
29 S 2 6.000 0.452 5.548
30 S 2 6.000 0.568 5.432
31 S 2 6.000 6.546 -0.546
32 S 2 6.000 0.188 5.812
33 S 2 6.000 0.260 5.740
34 S 2 6.000 18.678 -12.678
35 S 2 6.000 3.957 2.043
36 S 2 6.000 0.842 5.158
Total Charge 0.059
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -704.270681104576283
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Fe 145.67579660 135.43769039 -8.84561812
2 1 Fe 13.87264070 -52.47256843 19.83234120
3 1 Fe 1.34417101 57.55827308 9.20814808
4 1 Fe -42.96009108 28.99214552 -29.37009605
5 1 Fe 0.39875511 0.18909082 -0.59110502
6 1 Fe -2.45149484 16.85112090 2.23694041
7 1 Fe 33.97266861 88.81139038 -52.35092103
8 1 Fe 28.74605121 -44.52399639 -0.59190293
9 1 Fe -2.25598416 44.44756909 5.03238341
10 1 Fe -104.34223027 -89.29731198 20.15962754
11 1 Fe 2.47987895 -5.17440090 1.17376153
12 1 Fe -6.62503114 -29.52485937 39.07791722
13 1 Fe 18.75435960 -47.04930937 2.02728238
14 1 Fe -0.82795429 0.27837039 0.03451145
15 1 Fe 7.08263549 -9.13150831 20.52050811
16 1 Fe -96.72160047 -8.61320747 -26.94821926
17 1 Fe 5.11490111 -12.27392007 1.25565923
18 1 Fe -50.79857409 -21.42522731 29.28414231
19 2 S 69.00160964 -24.46162278 -111.46355713
20 2 S 0.73144592 -3.19930115 9.10122930
21 2 S 44.75818994 -28.75628077 -28.34142030
22 2 S -14.07780835 -16.28524963 -1.31401841
23 2 S 0.57946629 -0.59778705 4.56426563
24 2 S -11.57506134 10.87763756 -21.79813454
25 2 S 31.49906352 -29.41867569 -42.51599953
26 2 S -2.20225735 -1.08931559 8.50986319
27 2 S 20.11993095 -17.13460646 -41.46388864
28 2 S -30.78466010 42.35075174 99.48660980
29 2 S -6.39902240 -16.24746272 -0.61448512
30 2 S 0.70646637 11.76544202 -5.92501618
31 2 S 19.85032723 -9.89238144 25.59811604
32 2 S -1.43333809 -3.30161913 -4.64226202
33 2 S -1.44913930 5.02486834 -4.53287354
34 2 S -77.04174357 51.54222720 80.01796954
35 2 S 6.93863289 -40.64500370 13.35046504
36 2 S 0.32308609 16.37070414 -9.16373804
SUM OF ATOMIC FORCES 0.00408636 -0.01833419 -0.00151443 0.01884501
-------- Informations at step = 3 ------------
Optimization Method = BFGS
Total Energy = -704.2706811046
Real energy change = -455.5260982429
Predicted change in energy = -40.9281323962
Scaling factor = 0.0000909904
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 9.055
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.1430638344
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 145.6757966005
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 39.2502912926
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 4
--------------------------
Step is scaled; Scaling factor = 0.00000
Number of electrons: 396
Number of occupied orbitals: 198
Number of molecular orbitals: 198
Number of orbital functions: 702
Number of independent orbital functions: 702
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 2
B(1) = 2.800000
B(2) = -2.800000
B(3) = 1.200000
B(4) = -0.200000
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Dav. 0.40E+00 3.2 68.09650025 -776.3662676893 -7.76E+02
Leaving inner SCF loop after reaching 1 steps.
Electronic density on regular grids: -395.9999999954 0.0000000046
Core density on regular grids: 395.9999999811 -0.0000000189
Total charge density on r-space grids: -0.0000000143
Total charge density g-space grids: -0.0000000143
Overlap energy of the core charge distribution: 0.00001455027905
Self energy of the core charge distribution: -4046.04529915676721
Core Hamiltonian energy: 1112.29991871970242
Hartree energy: 2401.78522005900095
Exchange-correlation energy: -244.40612186147646
Total energy: -776.36626768926124
*** WARNING in qs_scf.F:602 :: SCF run NOT converged ***
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Fe 1 0.329534 15.670466
2 Fe 1 6.876770 9.123230
3 Fe 1 22.477187 -6.477187
4 Fe 1 2.252371 13.747629
5 Fe 1 23.451345 -7.451345
6 Fe 1 30.536830 -14.536830
7 Fe 1 0.714031 15.285969
8 Fe 1 31.812297 -15.812297
9 Fe 1 31.015112 -15.015112
10 Fe 1 0.343380 15.656620
11 Fe 1 36.539503 -20.539503
12 Fe 1 2.662236 13.337764
13 Fe 1 21.207891 -5.207891
14 Fe 1 44.549487 -28.549487
15 Fe 1 -0.324290 16.324290
16 Fe 1 2.096137 13.903863
17 Fe 1 33.311272 -17.311272
18 Fe 1 5.316856 10.683144
19 S 2 0.324927 5.675073
20 S 2 17.254226 -11.254226
21 S 2 -0.367033 6.367033
22 S 2 0.560660 5.439340
23 S 2 14.292497 -8.292497
24 S 2 0.319503 5.680497
25 S 2 -0.202870 6.202870
26 S 2 15.305374 -9.305374
27 S 2 -0.838753 6.838753
28 S 2 0.213477 5.786523
29 S 2 4.814990 1.185010
30 S 2 10.959100 -4.959100
31 S 2 0.416031 5.583969
32 S 2 10.923990 -4.923990
33 S 2 10.642303 -4.642303
34 S 2 0.055114 5.944886
35 S 2 1.720914 4.279086
36 S 2 14.437597 -8.437597
# Total charge 396.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Fe 1 16.000 0.459 15.541
2 Fe 1 16.000 9.366 6.634
3 Fe 1 16.000 19.401 -3.401
4 Fe 1 16.000 2.445 13.555
5 Fe 1 16.000 23.581 -7.581
6 Fe 1 16.000 30.404 -14.404
7 Fe 1 16.000 0.586 15.414
8 Fe 1 16.000 31.438 -15.438
9 Fe 1 16.000 24.714 -8.714
10 Fe 1 16.000 0.532 15.468
11 Fe 1 16.000 33.654 -17.654
12 Fe 1 16.000 4.805 11.195
13 Fe 1 16.000 20.676 -4.676
14 Fe 1 16.000 43.348 -27.348
15 Fe 1 16.000 1.753 14.247
16 Fe 1 16.000 2.126 13.874
17 Fe 1 16.000 29.739 -13.739
18 Fe 1 16.000 10.161 5.839
19 S 2 6.000 0.161 5.839
20 S 2 6.000 16.526 -10.526
21 S 2 6.000 0.761 5.239
22 S 2 6.000 1.257 4.743
23 S 2 6.000 14.009 -8.009
24 S 2 6.000 0.506 5.494
25 S 2 6.000 0.610 5.390
26 S 2 6.000 15.444 -9.444
27 S 2 6.000 0.821 5.179
28 S 2 6.000 0.167 5.833
29 S 2 6.000 5.547 0.453
30 S 2 6.000 11.048 -5.048
31 S 2 6.000 0.346 5.654
32 S 2 6.000 11.291 -5.291
33 S 2 6.000 10.865 -4.865
34 S 2 6.000 0.166 5.834
35 S 2 6.000 3.942 2.058
36 S 2 6.000 13.292 -7.292
Total Charge 0.052
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: 205.851386459832383
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Fe -25.50669147 -23.72788390 -0.43131092
2 1 Fe 9.57470937 76.05063567 5.88955865
3 1 Fe 30.09307063 -46.91725147 0.27446739
4 1 Fe 12.50067577 1.98141783 -3.08219690
5 1 Fe 11.46941878 69.97577556 1.32578469
6 1 Fe -8.70200524 -39.12669962 -0.70634803
7 1 Fe -14.89920066 -0.91873909 0.35202739
8 1 Fe 16.79398812 19.72687682 -1.83337183
9 1 Fe 5.10319651 -44.69807349 -14.32608351
10 1 Fe 33.00177114 49.01111114 -1.66892492
11 1 Fe 0.81323612 5.57792278 20.86462777
12 1 Fe 3.94159030 -47.58292136 -4.85155804
13 1 Fe -1.54587557 1.83492796 -4.50468306
14 1 Fe 9.06124345 7.45519959 12.58402962
15 1 Fe -0.54924450 -54.31046176 -3.50834211
16 1 Fe -7.01518100 39.26982239 0.99679748
17 1 Fe -101.88463303 -1.07644729 -8.44753878
18 1 Fe 5.60013576 -45.25831419 -3.70973847
19 2 S -8.15657741 13.59320223 17.17866231
20 2 S 50.84815529 6.94604095 -46.00888493
21 2 S -0.96961601 -16.38299090 8.26660078
22 2 S 6.91680008 13.42491044 4.33382730
23 2 S 5.81442050 -2.39689840 -77.80895551
24 2 S 2.40150542 -14.31575783 6.92573517
25 2 S -9.82067276 19.67737788 8.45726783
26 2 S -3.69125906 11.99236547 -87.69810365
27 2 S 0.20782839 -19.96185031 8.74731094
28 2 S 5.92483302 -6.57304031 -18.79691348
29 2 S 7.61836355 22.28410400 8.80416175
30 2 S 1.36055412 -16.37263263 42.94693555
31 2 S 0.06505225 2.60589776 -8.92857220
32 2 S -8.27359448 18.66226551 52.03916898
33 2 S 1.51943075 -21.75938189 46.09947211
34 2 S 3.08360719 -4.50028205 -14.25720235
35 2 S -8.57360920 40.40582828 12.43876450
36 2 S -24.10581996 -14.58137663 42.05831703
SUM OF ATOMIC FORCES 0.01960614 0.01467911 0.01478853 0.02861080
-------- Informations at step = 4 ------------
Optimization Method = BFGS
Total Energy = 205.8513864598
Real energy change = 910.1220675644
Predicted change in energy = -103080.2208185485
Scaling factor = 0.0000004482
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 9.026
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.1568120956
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 101.8846330301
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 26.9792553660
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 5
--------------------------
Step is scaled; Scaling factor = 0.00000
Number of electrons: 396
Number of occupied orbitals: 198
Number of molecular orbitals: 198
Number of orbital functions: 702
Number of independent orbital functions: 702
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Dav. 0.40E+00 3.7 276.92432361 -243.1400705096 -2.43E+02
Leaving inner SCF loop after reaching 1 steps.
Electronic density on regular grids: -395.9999999879 0.0000000121
Core density on regular grids: 395.9999999811 -0.0000000189
Total charge density on r-space grids: -0.0000000068
Total charge density g-space grids: -0.0000000068
Overlap energy of the core charge distribution: 0.00012597875338
Self energy of the core charge distribution: -4046.04529915676721
Core Hamiltonian energy: 995.45243931912523
Hartree energy: 3019.82071294438856
Exchange-correlation energy: -212.36804959511477
Total energy: -243.14007050961521
*** WARNING in qs_scf.F:602 :: SCF run NOT converged ***
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Fe 1 17.623546 -1.623546
2 Fe 1 21.725232 -5.725232
3 Fe 1 4.914808 11.085192
4 Fe 1 35.148841 -19.148841
5 Fe 1 3.034129 12.965871
6 Fe 1 -0.081397 16.081397
7 Fe 1 29.643002 -13.643002
8 Fe 1 -1.898687 17.898687
9 Fe 1 1.156661 14.843339
10 Fe 1 29.242618 -13.242618
11 Fe 1 0.456516 15.543484
12 Fe 1 39.654535 -23.654535
13 Fe 1 8.034068 7.965932
14 Fe 1 0.458714 15.541286
15 Fe 1 32.745931 -16.745931
16 Fe 1 34.577719 -18.577719
17 Fe 1 0.417722 15.582278
18 Fe 1 25.344323 -9.344323
19 S 2 20.207918 -14.207918
20 S 2 0.210057 5.789943
21 S 2 6.946411 -0.946411
22 S 2 9.678954 -3.678954
23 S 2 0.226770 5.773230
24 S 2 10.811465 -4.811465
25 S 2 8.206888 -2.206888
26 S 2 0.194009 5.805991
27 S 2 5.022194 0.977806
28 S 2 21.476933 -15.476933
29 S 2 -0.709280 6.709280
30 S 2 -0.065675 6.065675
31 S 2 14.846322 -8.846322
32 S 2 0.323398 5.676602
33 S 2 0.159612 5.840388
34 S 2 16.714905 -10.714905
35 S 2 -0.950558 6.950558
36 S 2 0.501396 5.498604
# Total charge 396.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Fe 1 16.000 24.423 -8.423
2 Fe 1 16.000 23.584 -7.584
3 Fe 1 16.000 7.562 8.438
4 Fe 1 16.000 32.082 -16.082
5 Fe 1 16.000 4.551 11.449
6 Fe 1 16.000 2.718 13.282
7 Fe 1 16.000 26.686 -10.686
8 Fe 1 16.000 1.998 14.002
9 Fe 1 16.000 1.831 14.169
10 Fe 1 16.000 24.336 -8.336
11 Fe 1 16.000 0.605 15.395
12 Fe 1 16.000 34.675 -18.675
13 Fe 1 16.000 11.856 4.144
14 Fe 1 16.000 0.524 15.476
15 Fe 1 16.000 30.071 -14.071
16 Fe 1 16.000 26.064 -10.064
17 Fe 1 16.000 0.754 15.246
18 Fe 1 16.000 26.717 -10.717
19 S 2 6.000 15.896 -9.896
20 S 2 6.000 0.267 5.733
21 S 2 6.000 7.396 -1.396
22 S 2 6.000 10.216 -4.216
23 S 2 6.000 0.264 5.736
24 S 2 6.000 11.267 -5.267
25 S 2 6.000 9.047 -3.047
26 S 2 6.000 0.215 5.785
27 S 2 6.000 6.148 -0.148
28 S 2 6.000 17.619 -11.619
29 S 2 6.000 1.250 4.750
30 S 2 6.000 0.776 5.224
31 S 2 6.000 15.092 -9.092
32 S 2 6.000 0.330 5.670
33 S 2 6.000 0.539 5.461
34 S 2 6.000 16.320 -10.320
35 S 2 6.000 1.815 4.185
36 S 2 6.000 0.444 5.556
Total Charge 0.061
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: 44.032355629180671
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Fe 137.77693324 78.59739331 -2.99328191
2 1 Fe 36.81538283 -63.50570346 15.48507482
3 1 Fe 3.79108256 43.25698322 1.44722243
4 1 Fe -32.90593388 120.12954202 -27.47741230
5 1 Fe -18.23859866 -41.60825539 3.08352529
6 1 Fe -5.94614361 65.79658310 4.59344935
7 1 Fe 66.57407392 171.37450833 -63.23115127
8 1 Fe 17.91299849 -50.64832610 1.55455775
9 1 Fe -0.08558862 40.30351541 0.92820874
10 1 Fe -83.67851833 -40.19780113 15.80274610
11 1 Fe -11.24471532 -4.65997081 0.97812582
12 1 Fe 13.37656553 -95.93087784 51.69799710
13 1 Fe 4.53283610 -105.57341657 -15.95710310
14 1 Fe 0.63602442 2.99885949 0.92646148
15 1 Fe -7.56875459 -43.68398828 26.11965580
16 1 Fe -167.99003081 -100.33031712 -64.84578337
17 1 Fe 11.50290215 -7.45952980 -0.08533745
18 1 Fe -24.57259716 -18.97923315 19.14633497
19 2 S 113.29260512 -42.13695766 -184.43106788
20 2 S 0.57748844 -3.74200347 8.04348417
21 2 S 30.08529734 12.75906079 -24.74102542
22 2 S -23.82608176 -30.79142973 -39.01054142
23 2 S -2.29379716 0.40273028 12.15313860
24 2 S -7.73559214 -7.94722089 -38.68329486
25 2 S 34.69124606 -36.01360262 -47.64690426
26 2 S 1.73733362 -0.02418992 11.09631182
27 2 S -0.36219397 10.47310985 -24.00504008
28 2 S -20.00517565 94.42075826 182.90532036
29 2 S -8.66868081 -31.81870735 2.40188112
30 2 S -1.06663676 19.73097459 -4.99888445
31 2 S -9.77275581 23.48371738 60.28815162
32 2 S -0.36328292 -9.82078226 -9.38551798
33 2 S -0.86464643 15.41671964 -7.81803688
34 2 S -62.09476680 59.95763550 142.61696045
35 2 S 14.10232717 -34.46875780 0.29689142
36 2 S 1.86841864 10.23906381 -6.21428612
SUM OF ATOMIC FORCES -0.01097556 0.00008365 0.04083048 0.04227999
-------- Informations at step = 5 ------------
Optimization Method = BFGS
Total Energy = 44.0323556292
Real energy change = -161.8190308307
Predicted change in energy = -46.7131293103
Scaling factor = 0.0000048907
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 10.010
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.1424848086
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 184.4310678780
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 54.0946498278
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 6
--------------------------
Step is scaled; Scaling factor = 0.00015
Number of electrons: 396
Number of occupied orbitals: 198
Number of molecular orbitals: 198
Number of orbital functions: 702
Number of independent orbital functions: 702
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Dav. 0.40E+00 3.9 170.39665265 -51.7352421742 -5.17E+01
Leaving inner SCF loop after reaching 1 steps.
Electronic density on regular grids: -395.9999999896 0.0000000104
Core density on regular grids: 395.9999999811 -0.0000000189
Total charge density on r-space grids: -0.0000000084
Total charge density g-space grids: -0.0000000084
Overlap energy of the core charge distribution: 0.00155518471809
Self energy of the core charge distribution: -4046.04529915676721
Core Hamiltonian energy: 1048.47294763099512
Hartree energy: 3171.15645724935530
Exchange-correlation energy: -225.32090308251898
Total energy: -51.73524217421780
*** WARNING in qs_scf.F:602 :: SCF run NOT converged ***
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Fe 1 0.409639 15.590361
2 Fe 1 4.754299 11.245701
3 Fe 1 35.858927 -19.858927
4 Fe 1 0.320108 15.679892
5 Fe 1 32.923541 -16.923541
6 Fe 1 30.224856 -14.224856
7 Fe 1 0.325265 15.674735
8 Fe 1 35.914482 -19.914482
9 Fe 1 33.095025 -17.095025
10 Fe 1 0.107430 15.892570
11 Fe 1 28.134932 -12.134932
12 Fe 1 -0.574489 16.574489
13 Fe 1 20.527000 -4.527000
14 Fe 1 2.644093 13.355907
15 Fe 1 -1.601163 17.601163
16 Fe 1 -1.813281 17.813281
17 Fe 1 30.488576 -14.488576
18 Fe 1 5.939329 10.060671
19 S 2 0.278927 5.721073
20 S 2 18.806319 -12.806319
21 S 2 -0.386232 6.386232
22 S 2 -0.557058 6.557058
23 S 2 21.677424 -15.677424
24 S 2 -0.686118 6.686118
25 S 2 -1.968333 7.968333
26 S 2 21.964440 -15.964440
27 S 2 -1.304578 7.304578
28 S 2 0.131921 5.868079
29 S 2 8.097821 -2.097821
30 S 2 11.281520 -5.281520
31 S 2 0.334569 5.665431
32 S 2 20.807469 -14.807469
33 S 2 17.303059 -11.303059
34 S 2 0.336073 5.663927
35 S 2 6.017180 -0.017180
36 S 2 16.187027 -10.187027
# Total charge 396.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Fe 1 16.000 0.537 15.463
2 Fe 1 16.000 7.706 8.294
3 Fe 1 16.000 33.462 -17.462
4 Fe 1 16.000 0.514 15.486
5 Fe 1 16.000 29.037 -13.037
6 Fe 1 16.000 24.182 -8.182
7 Fe 1 16.000 0.653 15.347
8 Fe 1 16.000 26.428 -10.428
9 Fe 1 16.000 24.437 -8.437
10 Fe 1 16.000 0.730 15.270
11 Fe 1 16.000 27.382 -11.382
12 Fe 1 16.000 1.981 14.019
13 Fe 1 16.000 22.186 -6.186
14 Fe 1 16.000 9.252 6.748
15 Fe 1 16.000 2.615 13.385
16 Fe 1 16.000 1.887 14.113
17 Fe 1 16.000 28.826 -12.826
18 Fe 1 16.000 11.482 4.518
19 S 2 6.000 0.214 5.786
20 S 2 6.000 17.994 -11.994
21 S 2 6.000 1.030 4.970
22 S 2 6.000 1.034 4.966
23 S 2 6.000 19.589 -13.589
24 S 2 6.000 0.869 5.131
25 S 2 6.000 1.252 4.748
26 S 2 6.000 19.662 -13.662
27 S 2 6.000 1.332 4.668
28 S 2 6.000 0.173 5.827
29 S 2 6.000 9.216 -3.216
30 S 2 6.000 11.744 -5.744
31 S 2 6.000 0.335 5.665
32 S 2 6.000 18.693 -12.693
33 S 2 6.000 15.772 -9.772
34 S 2 6.000 0.300 5.700
35 S 2 6.000 8.263 -2.263
36 S 2 6.000 15.149 -9.149
Total Charge 0.084
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: 234.133933524106624
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Fe -38.75175328 -33.40302574 -2.92257906
2 1 Fe 10.50305033 81.12784086 6.43798336
3 1 Fe 60.22420468 -23.60309034 2.55363854
4 1 Fe 15.50703064 5.00751019 -5.59961765
5 1 Fe -6.24453361 36.96215883 -15.24413589
6 1 Fe -14.02466219 -43.10373985 -7.16542020
7 1 Fe -16.94638978 -4.76851996 -0.44113132
8 1 Fe 21.60100143 -0.39336513 -26.33937379
9 1 Fe 24.02466322 -1.15906874 -16.15637719
10 1 Fe 46.42345301 63.27175363 -3.17186921
11 1 Fe 11.41996378 6.42650859 27.57300451
12 1 Fe -4.19642230 -56.96537231 -4.89281515
13 1 Fe 5.87365319 27.45698541 -2.73098194
14 1 Fe -7.16699646 -3.56203302 -0.61647371
15 1 Fe 5.26756437 -52.42110552 -6.75762892
16 1 Fe -2.12398098 47.79718301 0.63880068
17 1 Fe -110.64181143 -6.83855063 -15.28629193
18 1 Fe -8.84136199 -61.21372702 -10.67369755
19 2 S -7.04429773 12.09642515 21.24366613
20 2 S 54.00649043 6.86567375 -53.28424661
21 2 S -2.73419196 -24.83582809 -0.38836553
22 2 S 9.42861882 23.93105589 4.25490807
23 2 S -10.68889045 -2.63719872 -102.20783300
24 2 S 1.14508990 -21.29657885 6.61155571
25 2 S -12.00805601 29.52399681 8.05266896
26 2 S 3.65938684 3.35268659 -91.76509057
27 2 S 0.49682495 -29.01355585 1.79991110
28 2 S 4.49755661 -6.95060924 -20.19776814
29 2 S 17.85770056 40.71440849 35.14046503
30 2 S 12.32218082 -30.08507216 49.54826745
31 2 S 0.05955031 3.26671805 -8.18134822
32 2 S -5.76571473 15.28695482 85.11479491
33 2 S 1.65898277 -19.45209696 64.32001098
34 2 S 0.77748051 -0.52353545 -14.56258741
35 2 S -22.77335589 44.94435356 40.54182978
36 2 S -36.78720918 -25.81040676 54.77156439
SUM OF ATOMIC FORCES 0.01481917 -0.00426671 0.01743659 0.02327761
-------- Informations at step = 6 ------------
Optimization Method = BFGS
Total Energy = 234.1339335241
Real energy change = 190.1015778949
Predicted change in energy = -137.6765803641
Scaling factor = 0.0001518667
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 11.372
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.1633251260
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 110.6418114347
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 32.0060871059
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 7
--------------------------
Step is scaled; Scaling factor = 0.00000
Number of electrons: 396
Number of occupied orbitals: 198
Number of molecular orbitals: 198
Number of orbital functions: 702
Number of independent orbital functions: 702
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Dav. 0.40E+00 3.5 212.30487887 -3.1671220272 -3.17E+00
Leaving inner SCF loop after reaching 1 steps.
Electronic density on regular grids: -395.9999999978 0.0000000022
Core density on regular grids: 395.9999999812 -0.0000000188
Total charge density on r-space grids: -0.0000000167
Total charge density g-space grids: -0.0000000167
Overlap energy of the core charge distribution: 0.00000020846709
Self energy of the core charge distribution: -4046.04529915676721
Core Hamiltonian energy: 994.78835384516310
Hartree energy: 3267.52450538841822
Exchange-correlation energy: -219.43468231245859
Total energy: -3.16712202717716
*** WARNING in qs_scf.F:602 :: SCF run NOT converged ***
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Fe 1 12.564815 3.435185
2 Fe 1 22.452959 -6.452959
3 Fe 1 -1.908607 17.908607
4 Fe 1 24.288102 -8.288102
5 Fe 1 -0.902901 16.902901
6 Fe 1 0.698239 15.301761
7 Fe 1 32.457987 -16.457987
8 Fe 1 -0.301002 16.301002
9 Fe 1 2.308955 13.691045
10 Fe 1 24.991860 -8.991860
11 Fe 1 0.374601 15.625399
12 Fe 1 34.094341 -18.094341
13 Fe 1 8.906186 7.093814
14 Fe 1 3.088831 12.911169
15 Fe 1 31.855237 -15.855237
16 Fe 1 36.772933 -20.772933
17 Fe 1 0.218620 15.781380
18 Fe 1 26.313797 -10.313797
19 S 2 21.861851 -15.861851
20 S 2 0.352506 5.647494
21 S 2 6.584562 -0.584562
22 S 2 13.239564 -7.239564
23 S 2 0.073421 5.926579
24 S 2 15.640817 -9.640817
25 S 2 11.767219 -5.767219
26 S 2 0.105320 5.894680
27 S 2 10.010271 -4.010271
28 S 2 22.308311 -16.308311
29 S 2 -1.202853 7.202853
30 S 2 -0.719746 6.719746
31 S 2 19.827261 -13.827261
32 S 2 0.288966 5.711034
33 S 2 -0.423996 6.423996
34 S 2 19.692700 -13.692700
35 S 2 -2.279459 8.279459
36 S 2 0.598331 5.401669
# Total charge 396.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Fe 1 16.000 17.381 -1.381
2 Fe 1 16.000 24.079 -8.079
3 Fe 1 16.000 2.454 13.546
4 Fe 1 16.000 24.853 -8.853
5 Fe 1 16.000 1.462 14.538
6 Fe 1 16.000 3.735 12.265
7 Fe 1 16.000 29.852 -13.852
8 Fe 1 16.000 4.188 11.812
9 Fe 1 16.000 4.990 11.010
10 Fe 1 16.000 20.433 -4.433
11 Fe 1 16.000 0.409 15.591
12 Fe 1 16.000 25.716 -9.716
13 Fe 1 16.000 11.764 4.236
14 Fe 1 16.000 3.113 12.887
15 Fe 1 16.000 27.086 -11.086
16 Fe 1 16.000 27.167 -11.167
17 Fe 1 16.000 0.607 15.393
18 Fe 1 16.000 27.005 -11.005
19 S 2 6.000 18.686 -12.686
20 S 2 6.000 0.291 5.709
21 S 2 6.000 7.363 -1.363
22 S 2 6.000 12.366 -6.366
23 S 2 6.000 0.165 5.835
24 S 2 6.000 15.534 -9.534
25 S 2 6.000 11.227 -5.227
26 S 2 6.000 0.149 5.851
27 S 2 6.000 10.339 -4.339
28 S 2 6.000 19.559 -13.559
29 S 2 6.000 1.021 4.979
30 S 2 6.000 0.808 5.192
31 S 2 6.000 19.154 -13.154
32 S 2 6.000 0.213 5.787
33 S 2 6.000 0.695 5.305
34 S 2 6.000 20.199 -14.199
35 S 2 6.000 1.399 4.601
36 S 2 6.000 0.453 5.547
Total Charge 0.083
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: 94.747212783608120
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Fe 135.07193373 62.00327748 0.42133654
2 1 Fe 28.37644586 -39.72078422 11.55515927
3 1 Fe -11.85582607 47.61682207 2.53242573
4 1 Fe 29.93225295 72.07388759 -34.90661009
5 1 Fe -14.59743735 -47.82343375 3.88171499
6 1 Fe 3.15257785 57.25069252 4.86962272
7 1 Fe 20.14766184 181.27772631 -85.04036786
8 1 Fe 22.46645085 -54.54455753 5.52039053
9 1 Fe -1.60611980 51.11458845 2.08713997
10 1 Fe -101.79477632 -28.83642517 46.48312264
11 1 Fe -13.80970077 -7.89036737 1.43852597
12 1 Fe 28.35632206 -55.70085976 43.40130205
13 1 Fe 12.29022183 -107.20367292 -6.75544642
14 1 Fe 5.87196154 3.63447305 1.85527165
15 1 Fe -3.09778405 -48.05173493 39.66016289
16 1 Fe -156.88862143 -49.86702243 -30.36579690
17 1 Fe 13.94009673 -7.71653589 0.90831488
18 1 Fe -27.89322502 -20.69285643 31.55523107
19 2 S 49.90529352 -18.16016585 -181.20822958
20 2 S -2.92356506 -5.34893769 9.05618000
21 2 S 18.25190057 9.10784064 -16.25271698
22 2 S -9.11284397 -10.69009999 -36.01620541
23 2 S 0.22316288 0.07898681 15.54405120
24 2 S -3.68465009 -14.99574349 -44.76180305
25 2 S 33.08110683 -33.33606749 -56.09607464
26 2 S 1.14145188 0.25645321 12.12533791
27 2 S -7.89013647 -5.86471159 -42.85670181
28 2 S -13.05657509 55.67411690 148.71018899
29 2 S -10.15044445 -26.20369285 -4.58709433
30 2 S -1.29251519 19.17164222 -10.09209964
31 2 S -2.31673099 15.94032616 79.62136260
32 2 S 1.20116319 -9.15985434 -10.56056595
33 2 S 0.53799668 19.73102824 -8.29550281
34 2 S -43.32221471 23.44655762 114.07246707
35 2 S 19.27438744 -35.69604169 -0.34124627
36 2 S 2.06979619 9.11853148 -7.18392752
SUM OF ATOMIC FORCES -0.00098240 -0.00661463 -0.02108058 0.02211581
-------- Informations at step = 7 ------------
Optimization Method = BFGS
Total Energy = 94.7472127836
Real energy change = -139.3867207405
Predicted change in energy = -11401.1074233727
Scaling factor = 0.0000007363
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 9.840
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.1691107007
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 181.2777263109
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 48.2383535718
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 8
--------------------------
Step is scaled; Scaling factor = 0.00021
Number of electrons: 396
Number of occupied orbitals: 198
Number of molecular orbitals: 198
Number of orbital functions: 702
Number of independent orbital functions: 702
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Dav. 0.40E+00 3.2 144.42655349 83.7414388732 8.37E+01
Leaving inner SCF loop after reaching 1 steps.
Electronic density on regular grids: -395.9999999947 0.0000000053
Core density on regular grids: 395.9999999811 -0.0000000189
Total charge density on r-space grids: -0.0000000136
Total charge density g-space grids: -0.0000000136
Overlap energy of the core charge distribution: 0.00002977388691
Self energy of the core charge distribution: -4046.04529915676721
Core Hamiltonian energy: 927.54358022286522
Hartree energy: 3419.73564278118920
Exchange-correlation energy: -217.49251474798263
Total energy: 83.74143887319173
*** WARNING in qs_scf.F:602 :: SCF run NOT converged ***
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Fe 1 1.931210 14.068790
2 Fe 1 2.509797 13.490203
3 Fe 1 32.234280 -16.234280
4 Fe 1 0.489437 15.510563
5 Fe 1 29.958798 -13.958798
6 Fe 1 31.792762 -15.792762
7 Fe 1 0.178733 15.821267
8 Fe 1 32.359181 -16.359181
9 Fe 1 38.946141 -22.946141
10 Fe 1 2.719992 13.280008
11 Fe 1 27.054730 -11.054730
12 Fe 1 3.088413 12.911587
13 Fe 1 14.787094 1.212906
14 Fe 1 22.640627 -6.640627
15 Fe 1 1.309962 14.690038
16 Fe 1 0.392517 15.607483
17 Fe 1 32.349434 -16.349434
18 Fe 1 1.450731 14.549269
19 S 2 0.049922 5.950078
20 S 2 15.573795 -9.573795
21 S 2 -1.097869 7.097869
22 S 2 -0.799132 6.799132
23 S 2 19.846590 -13.846590
24 S 2 -0.537452 6.537452
25 S 2 -0.565829 6.565829
26 S 2 19.705003 -13.705003
27 S 2 -0.728333 6.728333
28 S 2 0.100491 5.899509
29 S 2 8.984844 -2.984844
30 S 2 13.243125 -7.243125
31 S 2 0.202599 5.797401
32 S 2 17.382814 -11.382814
33 S 2 14.204340 -8.204340
34 S 2 0.155525 5.844475
35 S 2 3.828563 2.171437
36 S 2 10.257165 -4.257165
# Total charge 396.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Fe 1 16.000 2.141 13.859
2 Fe 1 16.000 6.150 9.850
3 Fe 1 16.000 24.856 -8.856
4 Fe 1 16.000 0.696 15.304
5 Fe 1 16.000 25.771 -9.771
6 Fe 1 16.000 26.757 -10.757
7 Fe 1 16.000 0.427 15.573
8 Fe 1 16.000 28.024 -12.024
9 Fe 1 16.000 31.082 -15.082
10 Fe 1 16.000 3.797 12.203
11 Fe 1 16.000 25.884 -9.884
12 Fe 1 16.000 8.149 7.851
13 Fe 1 16.000 17.001 -1.001
14 Fe 1 16.000 25.188 -9.188
15 Fe 1 16.000 4.638 11.362
16 Fe 1 16.000 1.273 14.727
17 Fe 1 16.000 29.311 -13.311
18 Fe 1 16.000 8.479 7.521
19 S 2 6.000 0.193 5.807
20 S 2 6.000 15.390 -9.390
21 S 2 6.000 1.445 4.555
22 S 2 6.000 0.818 5.182
23 S 2 6.000 17.835 -11.835
24 S 2 6.000 0.708 5.292
25 S 2 6.000 0.845 5.155
26 S 2 6.000 18.380 -12.380
27 S 2 6.000 0.875 5.125
28 S 2 6.000 0.173 5.827
29 S 2 6.000 9.836 -3.836
30 S 2 6.000 13.389 -7.389
31 S 2 6.000 0.216 5.784
32 S 2 6.000 16.040 -10.040
33 S 2 6.000 13.715 -7.715
34 S 2 6.000 0.207 5.793
35 S 2 6.000 6.098 -0.098
36 S 2 6.000 10.158 -4.158
Total Charge 0.055
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: 22.940392589248262
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Fe -15.52459469 -12.24657296 -0.68872140
2 1 Fe 18.70985906 78.81769750 2.19567118
3 1 Fe 86.96324770 -65.08871302 -3.57796696
4 1 Fe 7.98529194 -0.57703501 -4.44270368
5 1 Fe 18.15725534 68.09213021 -7.38356856
6 1 Fe -10.39927699 -108.66042717 -11.61362001
7 1 Fe -9.25646065 -4.63570790 -0.45542173
8 1 Fe 14.97018563 85.82378329 -28.94749991
9 1 Fe 13.30058264 -70.10707397 -17.42829435
10 1 Fe 25.64261558 37.37434000 -3.99134075
11 1 Fe 36.36411775 46.33639035 22.66372599
12 1 Fe 5.23506324 -49.62727577 -5.27599237
13 1 Fe -0.10161128 42.37614391 -5.06762069
14 1 Fe 2.16657112 26.92693705 -7.74286239
15 1 Fe -1.34263284 -56.79280317 -4.46349859
16 1 Fe -2.21177591 33.91229071 0.08374533
17 1 Fe -179.57382887 5.12006248 37.77840061
18 1 Fe -18.38888605 -75.72716802 -9.20128211
19 2 S -3.12463636 8.29660885 15.59245387
20 2 S 53.80402538 18.67380753 -56.78147191
21 2 S 0.58010391 -25.95192809 -8.68954537
22 2 S 7.13475206 25.76755432 1.76456483
23 2 S -12.13396371 -2.42595233 -134.18351172
24 2 S -0.08186208 -24.33662141 1.98762992
25 2 S -9.52798839 25.13021904 9.31526425
26 2 S -3.78628655 5.05253978 -144.80386385
27 2 S -1.73342241 -29.60234680 1.18192175
28 2 S 2.56275079 -4.37609503 -14.74117060
29 2 S 31.28225246 53.08772899 47.93573984
30 2 S 15.00439850 -33.85678680 81.50194185
31 2 S -0.90526841 1.56246453 -8.37456715
32 2 S -10.32096146 40.87742906 95.01662969
33 2 S 2.55448358 -50.19725459 84.86403105
34 2 S -0.33556341 1.58350775 -10.36353836
35 2 S -26.79689303 45.53863949 37.68424997
36 2 S -36.86769029 -36.13952176 48.66092351
SUM OF ATOMIC FORCES 0.00395331 0.00099106 0.00883116 0.00972627
-------- Informations at step = 8 ------------
Optimization Method = BFGS
Total Energy = 22.9403925892
Real energy change = -71.8068201944
Predicted change in energy = -168.2883293600
Scaling factor = 0.0002133051
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 9.287
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.1750175437
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 179.5738288706
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 42.9600996501
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 9
--------------------------
Step is scaled; Scaling factor = 0.00000
Number of electrons: 396
Number of occupied orbitals: 198
Number of molecular orbitals: 198
Number of orbital functions: 702
Number of independent orbital functions: 702
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Dav. 0.40E+00 3.3 179.78008179 -57.7325940199 -5.77E+01
Leaving inner SCF loop after reaching 1 steps.
Electronic density on regular grids: -395.9999999915 0.0000000085
Core density on regular grids: 395.9999999811 -0.0000000189
Total charge density on r-space grids: -0.0000000104
Total charge density g-space grids: -0.0000000104
Overlap energy of the core charge distribution: 0.00000277631759
Self energy of the core charge distribution: -4046.04529915676721
Core Hamiltonian energy: 1103.83961560336888
Hartree energy: 3115.85687212521771
Exchange-correlation energy: -231.38378536803776
Total energy: -57.73259401990055
*** WARNING in qs_scf.F:602 :: SCF run NOT converged ***
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Fe 1 28.908641 -12.908641
2 Fe 1 21.274941 -5.274941
3 Fe 1 -0.388823 16.388823
4 Fe 1 29.276765 -13.276765
5 Fe 1 -0.878413 16.878413
6 Fe 1 -0.186192 16.186192
7 Fe 1 30.462227 -14.462227
8 Fe 1 -1.429352 17.429352
9 Fe 1 -0.151976 16.151976
10 Fe 1 32.927151 -16.927151
11 Fe 1 0.700869 15.299131
12 Fe 1 40.608737 -24.608737
13 Fe 1 13.330649 2.669351
14 Fe 1 0.548404 15.451596
15 Fe 1 33.818641 -17.818641
16 Fe 1 33.228316 -17.228316
17 Fe 1 0.299264 15.700736
18 Fe 1 24.166694 -8.166694
19 S 2 19.441657 -13.441657
20 S 2 0.485971 5.514029
21 S 2 3.811762 2.188238
22 S 2 10.394809 -4.394809
23 S 2 0.204504 5.795496
24 S 2 9.841156 -3.841156
25 S 2 9.615012 -3.615012
26 S 2 0.187082 5.812918
27 S 2 6.357242 -0.357242
28 S 2 17.812357 -11.812357
29 S 2 -1.272812 7.272812
30 S 2 -0.086209 6.086209
31 S 2 16.219586 -10.219586
32 S 2 0.202838 5.797162
33 S 2 0.174569 5.825431
34 S 2 16.621401 -10.621401
35 S 2 -1.530352 7.530352
36 S 2 1.002883 4.997117
# Total charge 396.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Fe 1 16.000 30.186 -14.186
2 Fe 1 16.000 23.219 -7.219
3 Fe 1 16.000 1.959 14.041
4 Fe 1 16.000 28.306 -12.306
5 Fe 1 16.000 1.085 14.915
6 Fe 1 16.000 1.014 14.986
7 Fe 1 16.000 29.041 -13.041
8 Fe 1 16.000 1.524 14.476
9 Fe 1 16.000 2.219 13.781
10 Fe 1 16.000 27.703 -11.703
11 Fe 1 16.000 0.588 15.412
12 Fe 1 16.000 35.742 -19.742
13 Fe 1 16.000 15.115 0.885
14 Fe 1 16.000 0.526 15.474
15 Fe 1 16.000 32.113 -16.113
16 Fe 1 16.000 26.350 -10.350
17 Fe 1 16.000 0.638 15.362
18 Fe 1 16.000 23.685 -7.685
19 S 2 6.000 18.127 -12.127
20 S 2 6.000 0.368 5.632
21 S 2 6.000 4.847 1.153
22 S 2 6.000 10.376 -4.376
23 S 2 6.000 0.183 5.817
24 S 2 6.000 10.405 -4.405
25 S 2 6.000 9.486 -3.486
26 S 2 6.000 0.183 5.817
27 S 2 6.000 6.913 -0.913
28 S 2 6.000 17.290 -11.290
29 S 2 6.000 1.028 4.972
30 S 2 6.000 0.568 5.432
31 S 2 6.000 15.902 -9.902
32 S 2 6.000 0.247 5.753
33 S 2 6.000 0.468 5.532
34 S 2 6.000 16.495 -10.495
35 S 2 6.000 1.430 4.570
36 S 2 6.000 0.600 5.400
Total Charge 0.070
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: 332.407426001250599
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Fe 222.99494196 146.19624031 -23.27901656
2 1 Fe 16.56169902 -33.93834493 3.72028658
3 1 Fe -15.65795145 50.18157394 2.32594094
4 1 Fe -10.82018386 101.93499856 -28.62446390
5 1 Fe -18.08055151 -55.65348290 2.46275118
6 1 Fe 1.95918083 61.95606430 1.33537735
7 1 Fe 5.41727893 137.33553849 -49.74806538
8 1 Fe 17.37791793 -57.08996792 5.30798041
9 1 Fe 1.92067447 62.88512940 2.80512614
10 1 Fe -134.16239234 -94.68105941 53.12894806
11 1 Fe -21.64390924 -12.15238194 0.25873083
12 1 Fe 20.05040145 -82.90512519 29.92845471
13 1 Fe 3.20277671 -75.14724048 -5.25240637
14 1 Fe 4.95414749 3.56967352 2.91393958
15 1 Fe -0.81381072 -49.06164442 19.40066414
16 1 Fe -113.73076876 -35.48151927 -10.59488413
17 1 Fe 31.38396610 -5.90789353 -2.09007917
18 1 Fe -10.67916376 -20.40836613 16.13805056
19 2 S 28.80354752 -31.51312718 -135.53552815
20 2 S -4.73365057 -6.97732425 9.26879010
21 2 S 8.08137751 12.04570841 -7.79255260
22 2 S -14.75993622 -17.84304110 -34.24712621
23 2 S -1.20560515 -0.66080740 20.01678581
24 2 S -3.80419113 -6.35071452 -26.38753767
25 2 S 17.85502286 -20.22007620 -36.75829298
26 2 S 0.84106237 0.16876686 18.44973208
27 2 S -5.99873854 0.39726699 -18.35678443
28 2 S -17.07340084 44.78445434 126.73484392
29 2 S -12.11770220 -30.10382448 -4.75767152
30 2 S -3.16546566 19.17525528 -12.09790438
31 2 S 0.98959225 2.43477875 60.57016308
32 2 S -0.40867581 -13.21394677 -13.24346908
33 2 S -0.74101627 18.88910139 -11.82124505
34 2 S -18.38797925 6.48665916 60.00945776
35 2 S 20.18540064 -28.80552193 -6.07620993
36 2 S 5.41545266 9.67945841 -8.14138477
SUM OF ATOMIC FORCES 0.00934742 0.00525814 -0.02859907 0.03054388
-------- Informations at step = 9 ------------
Optimization Method = BFGS
Total Energy = 332.4074260013
Real energy change = 309.4670334120
Predicted change in energy = -9613.2184355015
Scaling factor = 0.0000005218
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 9.879
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.1733763368
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 222.9949419603
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 47.4132608070
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 10
--------------------------
Step is scaled; Scaling factor = 0.00034
Number of electrons: 396
Number of occupied orbitals: 198
Number of molecular orbitals: 198
Number of orbital functions: 702
Number of independent orbital functions: 702
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Dav. 0.40E+00 3.2 383.94733858 124.0570468331 1.24E+02
Leaving inner SCF loop after reaching 1 steps.
Electronic density on regular grids: -395.9999999943 0.0000000057
Core density on regular grids: 395.9999999811 -0.0000000189
Total charge density on r-space grids: -0.0000000132
Total charge density g-space grids: -0.0000000132
Overlap energy of the core charge distribution: 0.00004705072877
Self energy of the core charge distribution: -4046.04529915676721
Core Hamiltonian energy: 980.40892666745196
Hartree energy: 3411.42830117205449
Exchange-correlation energy: -221.73492890038565
Total energy: 124.05704683308235
*** WARNING in qs_scf.F:602 :: SCF run NOT converged ***
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Fe 1 0.320499 15.679501
2 Fe 1 6.370109 9.629891
3 Fe 1 33.698102 -17.698102
4 Fe 1 0.266688 15.733312
5 Fe 1 25.932336 -9.932336
6 Fe 1 25.946579 -9.946579
7 Fe 1 0.341760 15.658240
8 Fe 1 36.364873 -20.364873
9 Fe 1 31.475887 -15.475887
10 Fe 1 -0.518458 16.518458
11 Fe 1 18.660056 -2.660056
12 Fe 1 -1.632186 17.632186
13 Fe 1 21.706225 -5.706225
14 Fe 1 -0.357263 16.357263
15 Fe 1 -2.212866 18.212866
16 Fe 1 1.730928 14.269072
17 Fe 1 22.764013 -6.764013
18 Fe 1 7.962863 8.037137
19 S 2 0.260458 5.739542
20 S 2 20.351078 -14.351078
21 S 2 0.618005 5.381995
22 S 2 -1.136145 7.136145
23 S 2 20.228125 -14.228125
24 S 2 -0.746529 6.746529
25 S 2 -2.266300 8.266300
26 S 2 20.471961 -14.471961
27 S 2 -1.049765 7.049765
28 S 2 0.156065 5.843935
29 S 2 11.183261 -5.183261
30 S 2 20.138064 -14.138064
31 S 2 0.222484 5.777516
32 S 2 22.738042 -16.738042
33 S 2 25.006569 -19.006569
34 S 2 0.205944 5.794056
35 S 2 11.833950 -5.833950
36 S 2 18.964587 -12.964587
# Total charge 396.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Fe 1 16.000 0.430 15.570
2 Fe 1 16.000 11.249 4.751
3 Fe 1 16.000 26.159 -10.159
4 Fe 1 16.000 0.486 15.514
5 Fe 1 16.000 24.053 -8.053
6 Fe 1 16.000 23.563 -7.563
7 Fe 1 16.000 0.531 15.469
8 Fe 1 16.000 25.855 -9.855
9 Fe 1 16.000 22.471 -6.471
10 Fe 1 16.000 1.012 14.988
11 Fe 1 16.000 20.201 -4.201
12 Fe 1 16.000 4.775 11.225
13 Fe 1 16.000 23.546 -7.546
14 Fe 1 16.000 8.608 7.392
15 Fe 1 16.000 4.716 11.284
16 Fe 1 16.000 7.832 8.168
17 Fe 1 16.000 24.639 -8.639
18 Fe 1 16.000 15.951 0.049
19 S 2 6.000 0.262 5.738
20 S 2 6.000 17.903 -11.903
21 S 2 6.000 2.975 3.025
22 S 2 6.000 0.964 5.036
23 S 2 6.000 15.319 -9.319
24 S 2 6.000 0.851 5.149
25 S 2 6.000 1.420 4.580
26 S 2 6.000 15.376 -9.376
27 S 2 6.000 1.489 4.511
28 S 2 6.000 0.223 5.777
29 S 2 6.000 11.470 -5.470
30 S 2 6.000 17.056 -11.056
31 S 2 6.000 0.285 5.715
32 S 2 6.000 18.100 -12.100
33 S 2 6.000 17.894 -11.894
34 S 2 6.000 0.324 5.676
35 S 2 6.000 11.987 -5.987
36 S 2 6.000 15.928 -9.928
Total Charge 0.097
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -55.836238534895955
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Fe -27.51927807 -17.03815459 -3.79809152
2 1 Fe 46.32254328 91.48138775 18.13961361
3 1 Fe 116.20370253 -89.29121566 -0.71401104
4 1 Fe 10.61384005 0.06868533 -5.46344237
5 1 Fe 3.32027760 36.53663263 -14.26801876
6 1 Fe -28.17295795 -43.06989594 -16.13531758
7 1 Fe -1.32440531 1.49172290 -1.54874206
8 1 Fe 25.93333322 60.94507376 -80.64580565
9 1 Fe 103.06502294 -31.48302063 -26.67805279
10 1 Fe 32.51868517 52.99984931 -4.67058360
11 1 Fe -51.22006591 39.19044662 19.89442570
12 1 Fe -6.46555998 -63.12820651 -12.63067477
13 1 Fe 10.34534480 56.47302705 -10.85799132
14 1 Fe 2.42622996 22.68549026 -48.53842996
15 1 Fe 6.32371572 -66.84283349 -17.09314188
16 1 Fe -9.53776438 34.98160843 -3.34065149
17 1 Fe -109.91167909 -8.62277256 20.33722085
18 1 Fe -57.48708150 -112.98699714 -69.10291639
19 2 S -3.61664267 7.39163399 10.79304179
20 2 S 74.61345493 18.20893727 -121.15486526
21 2 S -4.31559661 -25.82867436 -16.05566593
22 2 S 9.30106262 27.07568852 -0.45229505
23 2 S -14.18213783 -4.92169057 -107.84520563
24 2 S -0.30525871 -21.90402707 1.73087552
25 2 S -9.71989582 34.01822123 -3.13473849
26 2 S 23.20945055 19.41358265 -124.44972877
27 2 S -0.70107012 -29.19038951 -4.70209434
28 2 S -0.04211705 -3.72670699 -12.09913474
29 2 S 27.28222002 59.19419693 57.51941767
30 2 S 21.16381047 -43.03242607 132.95749039
31 2 S 0.62833072 2.15004444 -7.57301855
32 2 S -18.57477009 16.45699356 107.14926196
33 2 S 9.67657672 -43.71522575 114.72676232
34 2 S -0.57689153 3.17368234 -7.25807907
35 2 S -69.77045895 65.73915667 110.19145132
36 2 S -109.50137310 -44.87494175 126.78569856
SUM OF ATOMIC FORCES 0.00259661 0.01888306 0.01456267 0.02398716
-------- Informations at step = 10 ------------
Optimization Method = BFGS
Total Energy = -55.8362385349
Real energy change = -388.2436645361
Predicted change in energy = -264.7556603779
Scaling factor = 0.0003367322
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 9.416
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.1733438407
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 132.9574903924
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 50.8778728872
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 11
--------------------------
Step is scaled; Scaling factor = 0.00000
Number of electrons: 396
Number of occupied orbitals: 198
Number of molecular orbitals: 198
Number of orbital functions: 702
Number of independent orbital functions: 702
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Dav. 0.40E+00 3.2 148.05582319 -227.5024706835 -2.28E+02
Leaving inner SCF loop after reaching 1 steps.
Electronic density on regular grids: -395.9999999940 0.0000000060
Core density on regular grids: 395.9999999812 -0.0000000188
Total charge density on r-space grids: -0.0000000128
Total charge density g-space grids: -0.0000000128
Overlap energy of the core charge distribution: 0.00076122345070
Self energy of the core charge distribution: -4046.04529915676721
Core Hamiltonian energy: 1084.32017084844961
Hartree energy: 2960.86379948840658
Exchange-correlation energy: -226.64190308699412
Total energy: -227.50247068345411
*** WARNING in qs_scf.F:602 :: SCF run NOT converged ***
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Fe 1 14.283359 1.716641
2 Fe 1 19.827593 -3.827593
3 Fe 1 0.138535 15.861465
4 Fe 1 20.295122 -4.295122
5 Fe 1 1.391688 14.608312
6 Fe 1 1.627758 14.372242
7 Fe 1 30.722971 -14.722971
8 Fe 1 -0.344899 16.344899
9 Fe 1 0.810779 15.189221
10 Fe 1 28.308778 -12.308778
11 Fe 1 0.988964 15.011036
12 Fe 1 32.612476 -16.612476
13 Fe 1 12.623063 3.376937
14 Fe 1 8.429953 7.570047
15 Fe 1 27.770703 -11.770703
16 Fe 1 38.601862 -22.601862
17 Fe 1 0.422302 15.577698
18 Fe 1 24.052629 -8.052629
19 S 2 21.745474 -15.745474
20 S 2 0.304796 5.695204
21 S 2 3.122593 2.877407
22 S 2 14.730485 -8.730485
23 S 2 0.232847 5.767153
24 S 2 17.329813 -11.329813
25 S 2 9.653216 -3.653216
26 S 2 0.362188 5.637812
27 S 2 9.004333 -3.004333
28 S 2 21.860216 -15.860216
29 S 2 -1.907166 7.907166
30 S 2 -0.083302 6.083302
31 S 2 19.495201 -13.495201
32 S 2 0.168071 5.831929
33 S 2 0.346262 5.653738
34 S 2 16.715845 -10.715845
35 S 2 -0.644526 6.644526
36 S 2 1.000017 4.999983
# Total charge 396.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Fe 1 16.000 18.803 -2.803
2 Fe 1 16.000 21.469 -5.469
3 Fe 1 16.000 3.392 12.608
4 Fe 1 16.000 21.641 -5.641
5 Fe 1 16.000 3.435 12.565
6 Fe 1 16.000 3.599 12.401
7 Fe 1 16.000 29.674 -13.674
8 Fe 1 16.000 1.899 14.101
9 Fe 1 16.000 5.736 10.264
10 Fe 1 16.000 22.291 -6.291
11 Fe 1 16.000 0.833 15.167
12 Fe 1 16.000 25.840 -9.840
13 Fe 1 16.000 14.316 1.684
14 Fe 1 16.000 8.969 7.031
15 Fe 1 16.000 24.022 -8.022
16 Fe 1 16.000 32.833 -16.833
17 Fe 1 16.000 0.646 15.354
18 Fe 1 16.000 21.135 -5.135
19 S 2 6.000 19.649 -13.649
20 S 2 6.000 0.363 5.637
21 S 2 6.000 4.521 1.479
22 S 2 6.000 13.555 -7.555
23 S 2 6.000 0.226 5.774
24 S 2 6.000 16.961 -10.961
25 S 2 6.000 9.738 -3.738
26 S 2 6.000 0.202 5.798
27 S 2 6.000 9.851 -3.851
28 S 2 6.000 20.539 -14.539
29 S 2 6.000 1.053 4.947
30 S 2 6.000 0.576 5.424
31 S 2 6.000 18.567 -12.567
32 S 2 6.000 0.224 5.776
33 S 2 6.000 0.598 5.402
34 S 2 6.000 17.051 -11.051
35 S 2 6.000 0.775 5.225
36 S 2 6.000 0.933 5.067
Total Charge 0.087
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -72.890677540481420
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Fe 65.17379295 61.18431013 9.74108155
2 1 Fe 7.59599199 -8.43398660 2.28925995
3 1 Fe -16.31336088 35.25825766 4.36017568
4 1 Fe 19.93685192 34.83466160 -27.60137576
5 1 Fe -7.51641541 -39.33263469 4.64867421
6 1 Fe 10.88610472 46.00090148 3.35629905
7 1 Fe -20.84108194 90.57760863 -45.68868252
8 1 Fe 7.14656361 -56.29724254 8.65491448
9 1 Fe -8.29992569 51.43725688 7.91603074
10 1 Fe -17.67672554 -16.31043911 18.32998436
11 1 Fe -13.94285510 -17.70790461 1.33835898
12 1 Fe 16.31894823 -28.10190071 20.46947846
13 1 Fe 7.01935011 -66.87001162 -1.72484945
14 1 Fe 0.23362073 4.09773713 1.07916019
15 1 Fe -7.14991021 -13.52001581 24.85927867
16 1 Fe -51.68182818 -0.48816036 -2.73187297
17 1 Fe 24.88078922 -2.58020439 -7.76999955
18 1 Fe -4.74257938 -12.09956238 11.55095631
19 2 S 27.00253178 -18.54457593 -72.58822911
20 2 S -8.16071795 -10.24035061 13.06437176
21 2 S 4.15821293 10.13334314 0.29295116
22 2 S -10.16850522 0.91468288 -27.86614487
23 2 S 2.20541856 -2.03767729 17.67670955
24 2 S -0.55393603 -24.38831494 -34.18700600
25 2 S 9.14897550 -14.46987057 -21.22533909
26 2 S -4.59072875 0.82278642 21.63660730
27 2 S -6.35405605 -9.32296245 -16.34797409
28 2 S -10.42198393 21.92094936 63.30469505
29 2 S -11.21647017 -28.43694899 -6.28796160
30 2 S -3.05358098 14.44854470 -16.18027193
31 2 S -2.91277760 6.31039043 51.58507479
32 2 S 0.71276504 -11.53212618 -9.20598039
33 2 S 0.46569762 8.29308151 -9.27783652
34 2 S -20.60431776 3.64930419 36.36646223
35 2 S 13.35590744 -20.74283611 -13.12868635
36 2 S 9.96953232 11.56708375 -10.70123442
SUM OF ATOMIC FORCES 0.00929792 -0.00682604 0.00707986 0.01353405
-------- Informations at step = 11 ------------
Optimization Method = BFGS
Total Energy = -72.8906775405
Real energy change = -17.0544390056
Predicted change in energy = -22234.1532781739
Scaling factor = 0.0000003629
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 9.249
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.1483900267
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 90.5776086287
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 25.1240983531
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 12
--------------------------
Step is scaled; Scaling factor = 0.00003
Number of electrons: 396
Number of occupied orbitals: 198
Number of molecular orbitals: 198
Number of orbital functions: 702
Number of independent orbital functions: 702
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Dav. 0.40E+00 3.2 515.91608400 -212.9845969082 -2.13E+02
Leaving inner SCF loop after reaching 1 steps.
Electronic density on regular grids: -395.9999999971 0.0000000029
Core density on regular grids: 395.9999999812 -0.0000000188
Total charge density on r-space grids: -0.0000000160
Total charge density g-space grids: -0.0000000160
Overlap energy of the core charge distribution: 0.00197749608389
Self energy of the core charge distribution: -4046.04529915676721
Core Hamiltonian energy: 939.72408831242194
Hartree energy: 3109.82805354964057
Exchange-correlation energy: -216.49341710954013
Total energy: -212.98459690816117
*** WARNING in qs_scf.F:602 :: SCF run NOT converged ***
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Fe 1 0.851484 15.148516
2 Fe 1 4.350933 11.649067
3 Fe 1 26.632305 -10.632305
4 Fe 1 0.746000 15.254000
5 Fe 1 28.734307 -12.734307
6 Fe 1 30.809605 -14.809605
7 Fe 1 0.304730 15.695270
8 Fe 1 27.570996 -11.570996
9 Fe 1 31.323925 -15.323925
10 Fe 1 2.343859 13.656141
11 Fe 1 24.918467 -8.918467
12 Fe 1 6.537663 9.462337
13 Fe 1 8.278079 7.721921
14 Fe 1 41.950547 -25.950547
15 Fe 1 7.827986 8.172014
16 Fe 1 0.979027 15.020973
17 Fe 1 25.209843 -9.209843
18 Fe 1 11.270216 4.729784
19 S 2 0.134372 5.865628
20 S 2 13.921441 -7.921441
21 S 2 -0.019036 6.019036
22 S 2 -0.477272 6.477272
23 S 2 16.874627 -10.874627
24 S 2 -0.224175 6.224175
25 S 2 -0.026869 6.026869
26 S 2 16.525409 -10.525409
27 S 2 -0.494186 6.494186
28 S 2 0.141602 5.858398
29 S 2 4.354598 1.645402
30 S 2 16.258770 -10.258770
31 S 2 0.175087 5.824913
32 S 2 15.949422 -9.949422
33 S 2 16.678465 -10.678465
34 S 2 0.179190 5.820810
35 S 2 4.435457 1.564543
36 S 2 10.973125 -4.973125
# Total charge 396.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Fe 1 16.000 1.178 14.822
2 Fe 1 16.000 10.313 5.687
3 Fe 1 16.000 21.846 -5.846
4 Fe 1 16.000 0.923 15.077
5 Fe 1 16.000 27.966 -11.966
6 Fe 1 16.000 26.432 -10.432
7 Fe 1 16.000 0.576 15.424
8 Fe 1 16.000 22.396 -6.396
9 Fe 1 16.000 23.176 -7.176
10 Fe 1 16.000 2.843 13.157
11 Fe 1 16.000 23.975 -7.975
12 Fe 1 16.000 11.905 4.095
13 Fe 1 16.000 11.032 4.968
14 Fe 1 16.000 39.485 -23.485
15 Fe 1 16.000 13.019 2.981
16 Fe 1 16.000 4.866 11.134
17 Fe 1 16.000 26.313 -10.313
18 Fe 1 16.000 17.317 -1.317
19 S 2 6.000 0.220 5.780
20 S 2 6.000 11.773 -5.773
21 S 2 6.000 1.771 4.229
22 S 2 6.000 0.702 5.298
23 S 2 6.000 13.931 -7.931
24 S 2 6.000 0.582 5.418
25 S 2 6.000 0.755 5.245
26 S 2 6.000 13.420 -7.420
27 S 2 6.000 1.040 4.960
28 S 2 6.000 0.186 5.814
29 S 2 6.000 6.208 -0.208
30 S 2 6.000 13.531 -7.531
31 S 2 6.000 0.231 5.769
32 S 2 6.000 14.306 -8.306
33 S 2 6.000 14.708 -8.708
34 S 2 6.000 0.264 5.736
35 S 2 6.000 6.969 -0.969
36 S 2 6.000 9.789 -3.789
Total Charge 0.055
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -118.504405230125570
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Fe -18.03813120 -13.68865347 -0.94312150
2 1 Fe 65.27172077 88.72734914 6.56684653
3 1 Fe 132.48037903 -99.04032854 -17.64853213
4 1 Fe 4.20377916 -9.76948866 -3.04394190
5 1 Fe 75.85096191 153.19738214 46.97598673
6 1 Fe -14.70632756 -197.70149690 33.32220474
7 1 Fe 1.62811450 -9.54393327 0.50203044
8 1 Fe -10.06843733 193.14954368 -81.40840919
9 1 Fe 161.59926807 -211.26250824 -41.91050593
10 1 Fe 24.03361414 36.56040216 -2.95877147
11 1 Fe -20.07122313 69.74982324 75.20395782
12 1 Fe 0.94063458 -56.09635840 -13.01095814
13 1 Fe -2.56288198 39.68695446 -0.32094730
14 1 Fe -21.72435034 68.47417493 -86.78828397
15 1 Fe 5.40964157 -63.93704010 -18.95780973
16 1 Fe -8.58878976 29.08119964 2.73860756
17 1 Fe -109.04602744 5.19065477 111.47685604
18 1 Fe -102.94161175 -120.55254017 -89.96858003
19 2 S -2.25992965 6.80559944 9.14966197
20 2 S 80.91654105 31.02799579 -157.99621451
21 2 S 3.14064164 -16.51643312 -11.27592180
22 2 S 6.69786764 23.91464845 1.36807658
23 2 S 21.90999122 17.29289782 -212.07815385
24 2 S 1.04162507 -20.17410076 -0.54611685
25 2 S -6.48999944 17.22167797 3.30573773
26 2 S -102.97066283 42.76627046 -147.74076513
27 2 S -6.04600875 -26.98539198 -7.41590495
28 2 S 0.10132482 -4.21941759 -9.02147185
29 2 S 24.67984457 70.81894633 37.26173232
30 2 S 30.63092233 -74.68947901 146.20235614
31 2 S -0.39300316 -1.24560950 -7.53978484
32 2 S -26.14303918 139.17932146 82.99056916
33 2 S 14.59423932 -145.34060385 147.81459776
34 2 S 0.13680097 1.67869214 -7.19306428
35 2 S -56.72860284 73.88742405 70.70248595
36 2 S -146.49697472 -37.65434847 142.19602883
SUM OF ATOMIC FORCES -0.00808872 -0.00677398 0.01047696 0.01486879
-------- Informations at step = 12 ------------
Optimization Method = BFGS
Total Energy = -118.5044052301
Real energy change = -45.6137276896
Predicted change in energy = -181.0659462045
Scaling factor = 0.0000280802
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 9.496
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.1872110857
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 212.0781538467
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 74.5119185555
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 13
--------------------------
Step is scaled; Scaling factor = 0.00011
Number of electrons: 396
Number of occupied orbitals: 198
Number of molecular orbitals: 198
Number of orbital functions: 702
Number of independent orbital functions: 702
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Dav. 0.40E+00 4.0 208.66521990 -444.3503450413 -4.44E+02
Leaving inner SCF loop after reaching 1 steps.
Electronic density on regular grids: -395.9999999930 0.0000000070
Core density on regular grids: 395.9999999811 -0.0000000189
Total charge density on r-space grids: -0.0000000119
Total charge density g-space grids: -0.0000000119
Overlap energy of the core charge distribution: 0.06640446425306
Self energy of the core charge distribution: -4046.04529915676721
Core Hamiltonian energy: 1122.67784260293661
Hartree energy: 2706.25163485027588
Exchange-correlation energy: -227.30092780198478
Total energy: -444.35034504128669
*** WARNING in qs_scf.F:602 :: SCF run NOT converged ***
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Fe 1 27.240061 -11.240061
2 Fe 1 20.061463 -4.061463
3 Fe 1 9.324739 6.675261
4 Fe 1 27.740426 -11.740426
5 Fe 1 -0.308770 16.308770
6 Fe 1 1.140587 14.859413
7 Fe 1 27.521697 -11.521697
8 Fe 1 14.465188 1.534812
9 Fe 1 1.452295 14.547705
10 Fe 1 34.711686 -18.711686
11 Fe 1 1.046438 14.953562
12 Fe 1 24.200630 -8.200630
13 Fe 1 36.476354 -20.476354
14 Fe 1 0.319677 15.680323
15 Fe 1 12.520766 3.479234
16 Fe 1 45.032448 -29.032448
17 Fe 1 0.332829 15.667171
18 Fe 1 11.462117 4.537883
19 S 2 16.967746 -10.967746
20 S 2 0.635857 5.364143
21 S 2 2.786235 3.213765
22 S 2 10.333232 -4.333232
23 S 2 0.312006 5.687994
24 S 2 8.329728 -2.329728
25 S 2 11.064879 -5.064879
26 S 2 0.165806 5.834194
27 S 2 4.085758 1.914242
28 S 2 16.404078 -10.404078
29 S 2 0.292961 5.707039
30 S 2 0.988926 5.011074
31 S 2 14.800027 -8.800027
32 S 2 -0.164136 6.164136
33 S 2 0.139344 5.860656
34 S 2 14.158469 -8.158469
35 S 2 -1.244833 7.244833
36 S 2 1.203283 4.796717
# Total charge 396.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Fe 1 16.000 28.926 -12.926
2 Fe 1 16.000 21.179 -5.179
3 Fe 1 16.000 10.096 5.904
4 Fe 1 16.000 27.277 -11.277
5 Fe 1 16.000 1.223 14.777
6 Fe 1 16.000 1.347 14.653
7 Fe 1 16.000 27.098 -11.098
8 Fe 1 16.000 20.627 -4.627
9 Fe 1 16.000 3.345 12.655
10 Fe 1 16.000 27.167 -11.167
11 Fe 1 16.000 1.539 14.461
12 Fe 1 16.000 24.400 -8.400
13 Fe 1 16.000 34.629 -18.629
14 Fe 1 16.000 0.483 15.517
15 Fe 1 16.000 13.128 2.872
16 Fe 1 16.000 33.768 -17.768
17 Fe 1 16.000 0.756 15.244
18 Fe 1 16.000 10.921 5.079
19 S 2 6.000 16.918 -10.918
20 S 2 6.000 0.554 5.446
21 S 2 6.000 3.073 2.927
22 S 2 6.000 11.508 -5.508
23 S 2 6.000 0.184 5.816
24 S 2 6.000 8.058 -2.058
25 S 2 6.000 11.143 -5.143
26 S 2 6.000 0.226 5.774
27 S 2 6.000 3.321 2.679
28 S 2 6.000 16.714 -10.714
29 S 2 6.000 2.700 3.300
30 S 2 6.000 0.451 5.549
31 S 2 6.000 14.914 -8.914
32 S 2 6.000 0.475 5.525
33 S 2 6.000 0.262 5.738
34 S 2 6.000 15.008 -9.008
35 S 2 6.000 1.552 4.448
36 S 2 6.000 0.952 5.048
Total Charge 0.075
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: 106.987754752835144
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Fe 186.14202958 191.16273766 7.88209578
2 1 Fe 6.81312722 -6.41174717 1.07289589
3 1 Fe -4.22911340 13.29031086 1.32852389
4 1 Fe 15.19024720 69.48870241 -10.87661875
5 1 Fe -7.70769156 -63.96204733 -1.02307671
6 1 Fe -9.40111822 43.25995998 -1.98615123
7 1 Fe -81.93328350 110.80346882 -20.90445529
8 1 Fe 97.74481908 -121.36343805 -29.90412507
9 1 Fe 0.60767881 49.81445931 -1.68359719
10 1 Fe -133.32915590 -144.60910989 -2.76000896
11 1 Fe -22.92139674 -23.88936834 -0.99265436
12 1 Fe 6.19773638 -25.34687721 2.56943002
13 1 Fe 48.95248243 -62.96417455 4.35486139
14 1 Fe -6.81695264 -24.41632075 8.92112443
15 1 Fe -5.75707894 24.90431600 7.78029476
16 1 Fe -156.80432078 118.74729752 28.02456467
17 1 Fe 31.94285071 -45.64898328 -24.81967391
18 1 Fe 17.99352883 -0.95027496 6.04768002
19 2 S 50.20577691 -19.56871083 -59.71349973
20 2 S -10.36258983 -7.97284675 12.50830140
21 2 S 0.06961161 5.77248855 1.94929346
22 2 S -16.57932769 -18.51813178 -27.50223319
23 2 S -1.44703616 -0.07935554 18.37551553
24 2 S -3.39906995 -9.40166676 -0.44048985
25 2 S -5.63199036 -12.91545284 -49.24022947
26 2 S 7.02997636 -14.49081520 24.99973355
27 2 S -0.73711259 6.56800934 11.09048762
28 2 S 0.33545352 27.36615032 60.47796947
29 2 S -11.22965438 -38.08109025 4.39929020
30 2 S -8.09610986 11.66476166 -10.33407216
31 2 S 3.69420310 2.19466366 47.98129088
32 2 S 4.20442289 -30.92031945 -9.82153913
33 2 S -2.25119184 9.41897664 -17.07275851
34 2 S -10.11903809 6.37946601 32.70966051
35 2 S 9.25936240 -33.47348543 -0.47430300
36 2 S 12.42302672 14.14725797 -12.91866006
SUM OF ATOMIC FORCES 0.05310132 -0.00118965 0.00486690 0.05333715
-------- Informations at step = 13 ------------
Optimization Method = BFGS
Total Energy = 106.9877547528
Real energy change = 225.4921599830
Predicted change in energy = -172.0247816713
Scaling factor = 0.0001098287
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 11.764
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.1725830480
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 191.1627376634
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 47.8349088259
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 14
--------------------------
Step is scaled; Scaling factor = 0.00000
Number of electrons: 396
Number of occupied orbitals: 198
Number of molecular orbitals: 198
Number of orbital functions: 702
Number of independent orbital functions: 702
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Dav. 0.40E+00 3.2 474.13217843 -168.9886392077 -1.69E+02
Leaving inner SCF loop after reaching 1 steps.
Electronic density on regular grids: -395.9999999878 0.0000000122
Core density on regular grids: 395.9999999811 -0.0000000189
Total charge density on r-space grids: -0.0000000067
Total charge density g-space grids: -0.0000000067
Overlap energy of the core charge distribution: 58.98857366977574
Self energy of the core charge distribution: -4046.04529915676721
Core Hamiltonian energy: 1094.64446825643336
Hartree energy: 2952.88157724725625
Exchange-correlation energy: -229.45795922435468
Total energy: -168.98863920765666
*** WARNING in qs_scf.F:602 :: SCF run NOT converged ***
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Fe 1 3.068754 12.931246
2 Fe 1 4.468795 11.531205
3 Fe 1 40.420625 -24.420625
4 Fe 1 0.433720 15.566280
5 Fe 1 27.381894 -11.381894
6 Fe 1 25.248012 -9.248012
7 Fe 1 0.452820 15.547180
8 Fe 1 -2.407106 18.407106
9 Fe 1 17.292371 -1.292371
10 Fe 1 3.096324 12.903676
11 Fe 1 26.887659 -10.887659
12 Fe 1 17.150933 -1.150933
13 Fe 1 0.651917 15.348083
14 Fe 1 17.527828 -1.527828
15 Fe 1 25.016133 -9.016133
16 Fe 1 2.317525 13.682475
17 Fe 1 35.011059 -19.011059
18 Fe 1 31.629525 -15.629525
19 S 2 0.209404 5.790596
20 S 2 15.855048 -9.855048
21 S 2 2.184096 3.815904
22 S 2 -0.365126 6.365126
23 S 2 18.432414 -12.432414
24 S 2 -0.380718 6.380718
25 S 2 0.202508 5.797492
26 S 2 18.402792 -12.402792
27 S 2 6.168358 -0.168358
28 S 2 0.202801 5.797199
29 S 2 0.987197 5.012803
30 S 2 18.308697 -12.308697
31 S 2 0.214621 5.785379
32 S 2 5.681825 0.318175
33 S 2 17.774456 -11.774456
34 S 2 0.188985 5.811015
35 S 2 -2.535517 8.535517
36 S 2 18.819373 -12.819373
# Total charge 396.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Fe 1 16.000 3.405 12.595
2 Fe 1 16.000 10.876 5.124
3 Fe 1 16.000 37.822 -21.822
4 Fe 1 16.000 0.758 15.242
5 Fe 1 16.000 25.352 -9.352
6 Fe 1 16.000 24.360 -8.360
7 Fe 1 16.000 0.847 15.153
8 Fe 1 16.000 2.861 13.139
9 Fe 1 16.000 22.226 -6.226
10 Fe 1 16.000 3.418 12.582
11 Fe 1 16.000 25.034 -9.034
12 Fe 1 16.000 22.259 -6.259
13 Fe 1 16.000 0.792 15.208
14 Fe 1 16.000 19.962 -3.962
15 Fe 1 16.000 25.844 -9.844
16 Fe 1 16.000 2.185 13.815
17 Fe 1 16.000 26.286 -10.286
18 Fe 1 16.000 31.578 -15.578
19 S 2 6.000 0.274 5.726
20 S 2 6.000 12.617 -6.617
21 S 2 6.000 3.848 2.152
22 S 2 6.000 0.731 5.269
23 S 2 6.000 11.999 -5.999
24 S 2 6.000 1.283 4.717
25 S 2 6.000 0.300 5.700
26 S 2 6.000 13.185 -7.185
27 S 2 6.000 7.526 -1.526
28 S 2 6.000 0.286 5.714
29 S 2 6.000 3.899 2.101
30 S 2 6.000 14.981 -8.981
31 S 2 6.000 0.349 5.651
32 S 2 6.000 7.617 -1.617
33 S 2 6.000 14.323 -8.323
34 S 2 6.000 0.261 5.739
35 S 2 6.000 2.571 3.429
36 S 2 6.000 14.021 -8.021
Total Charge 0.066
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: 491.495334977043228
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Fe -227.88136843 -209.60107632 -31.70358292
2 1 Fe 68.51023329 101.63133101 14.55198440
3 1 Fe 212.12496545 -88.35995775 6.15061032
4 1 Fe -4.38730645 -26.50507909 -1.02543078
5 1 Fe 1.01561097 124.17814660 28.09265373
6 1 Fe -62.24726909 -106.60041184 -21.69508117
7 1 Fe 13.38339978 -38.65444230 2.13218442
8 1 Fe -328.49000434 163.43858851 150.96119722
9 1 Fe 204.14239817 -66.33163643 94.50704553
10 1 Fe 227.37893329 220.50438856 31.97393919
11 1 Fe -32.68494033 150.81373389 84.20718639
12 1 Fe 37.32521053 -139.26481708 -48.10886678
13 1 Fe -17.10797410 17.40737857 1.95676370
14 1 Fe -19.96336637 6.33272773 -55.97989672
15 1 Fe 16.39611468 -132.14141213 -79.99733366
16 1 Fe 326.92768624 -70.35384921 -148.68835875
17 1 Fe 6.55680986 100.65676080 148.20821194
18 1 Fe -268.46845381 -26.66911527 -239.00583348
19 2 S -1.54630184 5.29650455 9.33129168
20 2 S 58.80253005 3.49053507 -197.89113495
21 2 S -3.37121207 -24.84712221 -41.48770112
22 2 S -0.77258581 16.31843810 7.14683982
23 2 S -72.05302823 -31.45785198 -98.85498403
24 2 S 0.99007240 -26.46512201 -10.36232887
25 2 S -1.29265955 2.86813119 15.93194391
26 2 S -74.64296672 23.23341597 -124.71560342
27 2 S 25.99084816 -49.67484505 -68.98412419
28 2 S -1.73629890 -7.85046723 -6.90546157
29 2 S 21.37170635 51.35483792 19.42432091
30 2 S 55.39565696 -41.61438440 221.96170392
31 2 S -0.85457262 -8.06031733 -8.71382082
32 2 S -17.02717792 81.99107775 25.63563119
33 2 S 26.22572370 47.41290987 145.46620741
34 2 S 3.48597909 -3.91770315 -8.64349479
35 2 S -10.56113099 49.74619392 -9.16221617
36 2 S -160.92671494 -68.30812477 194.26703564
SUM OF ATOMIC FORCES 0.00854644 -0.00263557 -0.01850288 0.02055101
-------- Informations at step = 14 ------------
Optimization Method = BFGS
Total Energy = 491.4953349770
Real energy change = 384.5075802242
Predicted change in energy = -1571.9086941750
Scaling factor = 0.0000002972
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 9.595
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.1263172998
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 328.4900043395
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 102.9187397351
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 15
--------------------------
Step is scaled; Scaling factor = 0.00044
Number of electrons: 396
Number of occupied orbitals: 198
Number of molecular orbitals: 198
Number of orbital functions: 702
Number of independent orbital functions: 702
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Dav. 0.40E+00 3.3 2080.01708118 -22.6485423292 -2.26E+01
Leaving inner SCF loop after reaching 1 steps.
Electronic density on regular grids: -395.9999999942 0.0000000058
Core density on regular grids: 395.9999999811 -0.0000000189
Total charge density on r-space grids: -0.0000000131
Total charge density g-space grids: -0.0000000131
Overlap energy of the core charge distribution: 141.43325976784493
Self energy of the core charge distribution: -4046.04529915676721
Core Hamiltonian energy: 1199.86115669556216
Hartree energy: 2908.51139629178761
Exchange-correlation energy: -226.40905592757926
Total energy: -22.64854232915158
*** WARNING in qs_scf.F:602 :: SCF run NOT converged ***
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Fe 1 34.257081 -18.257081
2 Fe 1 19.171573 -3.171573
3 Fe 1 0.470072 15.529928
4 Fe 1 30.462605 -14.462605
5 Fe 1 1.840413 14.159587
6 Fe 1 0.734726 15.265274
7 Fe 1 30.853594 -14.853594
8 Fe 1 40.134377 -24.134377
9 Fe 1 1.050233 14.949767
10 Fe 1 37.056507 -21.056507
11 Fe 1 0.713480 15.286520
12 Fe 1 4.651006 11.348994
13 Fe 1 34.028642 -18.028642
14 Fe 1 1.250639 14.749361
15 Fe 1 0.906256 15.093744
16 Fe 1 30.292878 -14.292878
17 Fe 1 0.899208 15.100792
18 Fe 1 0.534940 15.465060
19 S 2 16.948081 -10.948081
20 S 2 0.489861 5.510139
21 S 2 0.598556 5.401444
22 S 2 17.933381 -11.933381
23 S 2 0.213216 5.786784
24 S 2 4.480794 1.519206
25 S 2 19.795794 -13.795794
26 S 2 -1.111429 7.111429
27 S 2 0.528615 5.471385
28 S 2 17.291724 -11.291724
29 S 2 2.904965 3.095035
30 S 2 0.223313 5.776687
31 S 2 19.286594 -13.286594
32 S 2 2.515743 3.484257
33 S 2 0.240021 5.759979
34 S 2 19.291618 -13.291618
35 S 2 4.905692 1.094308
36 S 2 0.155230 5.844770
# Total charge 396.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Fe 1 16.000 33.610 -17.610
2 Fe 1 16.000 20.603 -4.603
3 Fe 1 16.000 0.816 15.184
4 Fe 1 16.000 29.945 -13.945
5 Fe 1 16.000 4.080 11.920
6 Fe 1 16.000 1.085 14.915
7 Fe 1 16.000 30.618 -14.618
8 Fe 1 16.000 29.519 -13.519
9 Fe 1 16.000 0.971 15.029
10 Fe 1 16.000 31.295 -15.295
11 Fe 1 16.000 1.383 14.617
12 Fe 1 16.000 5.707 10.293
13 Fe 1 16.000 30.364 -14.364
14 Fe 1 16.000 1.780 14.220
15 Fe 1 16.000 2.933 13.067
16 Fe 1 16.000 30.662 -14.662
17 Fe 1 16.000 3.284 12.716
18 Fe 1 16.000 1.240 14.760
19 S 2 6.000 17.890 -11.890
20 S 2 6.000 0.448 5.552
21 S 2 6.000 0.678 5.322
22 S 2 6.000 17.684 -11.684
23 S 2 6.000 0.222 5.778
24 S 2 6.000 3.871 2.129
25 S 2 6.000 20.075 -14.075
26 S 2 6.000 0.479 5.521
27 S 2 6.000 0.819 5.181
28 S 2 6.000 18.259 -12.259
29 S 2 6.000 4.450 1.550
30 S 2 6.000 0.213 5.787
31 S 2 6.000 19.086 -13.086
32 S 2 6.000 4.570 1.430
33 S 2 6.000 0.211 5.789
34 S 2 6.000 19.939 -13.939
35 S 2 6.000 6.793 -0.793
36 S 2 6.000 0.319 5.681
Total Charge 0.100
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: 1485.507603796391777
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Fe 1218.64961486 618.32070202 642.19689572
2 1 Fe 4.84536342 -6.17628704 2.39668866
3 1 Fe -35.12328427 6.20588781 2.30113461
4 1 Fe 56.85629315 100.14414466 -0.27780985
5 1 Fe -0.39969596 -76.29554323 -4.24575253
6 1 Fe 7.54690517 23.48353051 -10.60532780
7 1 Fe -134.70292549 190.50496859 -9.18644772
8 1 Fe 319.24813204 -22.94098644 -232.22421474
9 1 Fe -42.58083607 13.97835596 -25.11096288
10 1 Fe -1159.82932116 -578.09352853 -603.35464609
11 1 Fe -21.87973985 -46.99310999 -5.92962071
12 1 Fe 3.53102344 51.94028708 -0.21688470
13 1 Fe 108.39410447 -59.61159245 -5.13827804
14 1 Fe 2.11686403 -45.69177497 7.11860370
15 1 Fe -5.00753875 55.86759785 8.35188068
16 1 Fe -528.62219026 -42.20629070 294.37238890
17 1 Fe 20.37277578 -65.17956066 -24.94260238
18 1 Fe 66.28625029 36.70683785 34.64625050
19 2 S 65.56063821 -20.60034124 -86.74164878
20 2 S -10.28969790 -15.26285794 15.65096173
21 2 S -2.23158452 5.79138526 12.67751570
22 2 S 11.37914104 -16.95277290 -54.31360603
23 2 S 2.05808969 -5.78389997 18.18567556
24 2 S 0.22069330 4.51187346 5.35527837
25 2 S 18.77826418 66.41472970 -232.23142037
26 2 S 10.91609618 -26.56921630 25.85206285
27 2 S 1.11899076 11.81128324 17.13167411
28 2 S 7.79026515 18.79477086 58.60945232
29 2 S -5.50894120 -44.34240201 11.73029899
30 2 S -3.39789683 -0.66899916 -23.46204198
31 2 S 4.21195581 9.26364147 79.00736525
32 2 S 20.57927713 -79.74072734 14.98080936
33 2 S -2.93264466 3.97015343 -21.14898687
34 2 S -23.97961868 -3.71114624 61.36099575
35 2 S 8.92473648 -68.89033941 57.77134138
36 2 S 17.11340115 8.02204628 -30.56256092
SUM OF ATOMIC FORCES 0.01296014 0.02081949 0.00446174 0.02492636
-------- Informations at step = 15 ------------
Optimization Method = BFGS
Total Energy = 1485.5076037964
Real energy change = 994.0122688193
Predicted change in energy = -201.5261890590
Scaling factor = 0.0004390001
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 9.429
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.1755456843
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 1218.6496148593
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 216.7909528370
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 16
--------------------------
Step is scaled; Scaling factor = 0.00000
Number of electrons: 396
Number of occupied orbitals: 198
Number of molecular orbitals: 198
Number of orbital functions: 702
Number of independent orbital functions: 702
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Dav. 0.40E+00 3.3 605.59331188 994.3770812005 9.94E+02
Leaving inner SCF loop after reaching 1 steps.
Electronic density on regular grids: -395.9999999964 0.0000000036
Core density on regular grids: 395.9999999811 -0.0000000189
Total charge density on r-space grids: -0.0000000153
Total charge density g-space grids: -0.0000000153
Overlap energy of the core charge distribution: 152.97103667686909
Self energy of the core charge distribution: -4046.04529915676721
Core Hamiltonian energy: 1067.89722232347663
Hartree energy: 4047.65090789447049
Exchange-correlation energy: -228.09678653759423
Total energy: 994.37708120045454
*** WARNING in qs_scf.F:602 :: SCF run NOT converged ***
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Fe 1 0.212792 15.787208
2 Fe 1 5.803384 10.196616
3 Fe 1 30.525694 -14.525694
4 Fe 1 0.163190 15.836810
5 Fe 1 28.185840 -12.185840
6 Fe 1 10.262373 5.737627
7 Fe 1 0.115495 15.884505
8 Fe 1 0.055094 15.944906
9 Fe 1 9.759298 6.240702
10 Fe 1 0.268574 15.731426
11 Fe 1 26.378701 -10.378701
12 Fe 1 29.995507 -13.995507
13 Fe 1 0.160233 15.839767
14 Fe 1 24.664497 -8.664497
15 Fe 1 24.734115 -8.734115
16 Fe 1 0.324787 15.675213
17 Fe 1 28.685026 -12.685026
18 Fe 1 28.689762 -12.689762
19 S 2 0.192124 5.807876
20 S 2 20.545647 -14.545647
21 S 2 16.276193 -10.276193
22 S 2 0.087711 5.912289
23 S 2 19.576138 -13.576138
24 S 2 5.972573 0.027427
25 S 2 0.154164 5.845836
26 S 2 19.252365 -13.252365
27 S 2 18.380875 -12.380875
28 S 2 0.129998 5.870002
29 S 2 -2.275308 8.275308
30 S 2 17.291939 -11.291939
31 S 2 0.102178 5.897822
32 S 2 -2.874556 8.874556
33 S 2 17.115356 -11.115356
34 S 2 0.087883 5.912117
35 S 2 -0.300086 6.300086
36 S 2 17.300447 -11.300447
# Total charge 396.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Fe 1 16.000 0.418 15.582
2 Fe 1 16.000 12.773 3.227
3 Fe 1 16.000 30.500 -14.500
4 Fe 1 16.000 1.117 14.883
5 Fe 1 16.000 28.498 -12.498
6 Fe 1 16.000 15.337 0.663
7 Fe 1 16.000 0.892 15.108
8 Fe 1 16.000 0.698 15.302
9 Fe 1 16.000 14.210 1.790
10 Fe 1 16.000 0.499 15.501
11 Fe 1 16.000 23.628 -7.628
12 Fe 1 16.000 26.593 -10.593
13 Fe 1 16.000 0.285 15.715
14 Fe 1 16.000 24.272 -8.272
15 Fe 1 16.000 23.658 -7.658
16 Fe 1 16.000 0.854 15.146
17 Fe 1 16.000 27.003 -11.003
18 Fe 1 16.000 26.391 -10.391
19 S 2 6.000 0.224 5.776
20 S 2 6.000 15.326 -9.326
21 S 2 6.000 17.746 -11.746
22 S 2 6.000 0.354 5.646
23 S 2 6.000 13.191 -7.191
24 S 2 6.000 7.508 -1.508
25 S 2 6.000 0.198 5.802
26 S 2 6.000 14.201 -8.201
27 S 2 6.000 18.907 -12.907
28 S 2 6.000 0.500 5.500
29 S 2 6.000 1.447 4.553
30 S 2 6.000 14.979 -8.979
31 S 2 6.000 0.403 5.597
32 S 2 6.000 1.800 4.200
33 S 2 6.000 14.285 -8.285
34 S 2 6.000 0.155 5.845
35 S 2 6.000 1.203 4.797
36 S 2 6.000 15.861 -9.861
Total Charge 0.085
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: 1134.567673560649609
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Fe 585.02632329 300.87283383 270.18114772
2 1 Fe 87.43073363 120.02583575 20.09139690
3 1 Fe 273.58128496 -73.81492082 24.63375749
4 1 Fe -6.94371530 -33.93343874 2.63004765
5 1 Fe -54.94616723 196.68522732 111.34057010
6 1 Fe -36.17640518 2.77402459 66.38780714
7 1 Fe 21.15589328 -47.05024620 2.01226602
8 1 Fe -269.03069589 -180.25231451 317.06079942
9 1 Fe 151.60151222 -121.74559901 -34.50546501
10 1 Fe -589.70168330 -296.00693959 -261.98914442
11 1 Fe -13.49883290 13.40278207 189.62932159
12 1 Fe -16.17475895 -223.25649195 -38.36719040
13 1 Fe -23.47348265 14.85230407 10.05005329
14 1 Fe 57.05267927 54.67650691 -25.16179720
15 1 Fe 0.47682593 -134.58912450 -60.36506675
16 1 Fe 285.12082341 250.96327973 -300.41069318
17 1 Fe -87.55909105 140.18104653 219.77182055
18 1 Fe -235.45876557 25.85845718 -25.77501471
19 2 S -3.75281985 5.39758114 13.64161063
20 2 S 46.92118414 16.89850162 -254.80738750
21 2 S -7.86137292 -10.75930394 -99.26493963
22 2 S -0.10072209 10.26466010 10.39443632
23 2 S 11.42924482 -102.04052927 -248.54131900
24 2 S 1.88747884 -31.29971948 -40.55744202
25 2 S -1.12211355 0.38770842 20.37793603
26 2 S -122.59536632 25.65671644 -160.62289718
27 2 S 71.35031625 -43.46787205 -193.05947928
28 2 S -2.29779085 -9.74925871 -6.78741534
29 2 S 13.94468697 52.92217519 1.45848189
30 2 S 11.35386347 35.76950992 182.94613652
31 2 S -1.19020264 -9.47713088 -8.84444456
32 2 S -10.91458142 63.55941708 -0.02695359
33 2 S 25.87652397 24.35719112 141.51655989
34 2 S 3.79032324 -3.73489884 -9.55428285
35 2 S 6.19573750 28.97588704 -16.92573577
36 2 S -171.40354244 -63.30696578 181.43478232
SUM OF ATOMIC FORCES -0.00667491 -0.00310822 -0.00773692 0.01068061
-------- Informations at step = 16 ------------
Optimization Method = BFGS
Total Energy = 1134.5676735606
Real energy change = -350.9399302357
Predicted change in energy = -86070.3359736021
Scaling factor = 0.0000000445
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 9.392
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0922959424
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 589.7016833009
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 145.1616946586
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 17
--------------------------
Step is scaled; Scaling factor = 0.00000
Number of electrons: 396
Number of occupied orbitals: 198
Number of molecular orbitals: 198
Number of orbital functions: 702
Number of independent orbital functions: 702
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Dav. 0.40E+00 3.2 974.64968417 99.9517300647 1.00E+02
Leaving inner SCF loop after reaching 1 steps.
Electronic density on regular grids: -395.9999999946 0.0000000054
Core density on regular grids: 395.9999999811 -0.0000000189
Total charge density on r-space grids: -0.0000000135
Total charge density g-space grids: -0.0000000135
Overlap energy of the core charge distribution: 8.46740599269031
Self energy of the core charge distribution: -4046.04529915676721
Core Hamiltonian energy: 1148.31926239870154
Hartree energy: 3207.90641317072459
Exchange-correlation energy: -218.69605234062033
Total energy: 99.95173006472874
*** WARNING in qs_scf.F:602 :: SCF run NOT converged ***
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Fe 1 39.030191 -23.030191
2 Fe 1 18.888990 -2.888990
3 Fe 1 0.304971 15.695029
4 Fe 1 30.334483 -14.334483
5 Fe 1 0.378763 15.621237
6 Fe 1 3.432294 12.567706
7 Fe 1 29.452905 -13.452905
8 Fe 1 27.757309 -11.757309
9 Fe 1 7.500327 8.499673
10 Fe 1 33.244151 -17.244151
11 Fe 1 0.710113 15.289887
12 Fe 1 0.921260 15.078740
13 Fe 1 18.784170 -2.784170
14 Fe 1 2.419856 13.580144
15 Fe 1 2.446075 13.553925
16 Fe 1 35.900661 -19.900661
17 Fe 1 3.919790 12.080210
18 Fe 1 2.507817 13.492183
19 S 2 11.357603 -5.357603
20 S 2 0.357953 5.642047
21 S 2 0.152325 5.847675
22 S 2 17.379125 -11.379125
23 S 2 -0.067097 6.067097
24 S 2 0.389849 5.610151
25 S 2 21.069309 -15.069309
26 S 2 -0.913349 6.913349
27 S 2 0.087786 5.912214
28 S 2 13.877382 -7.877382
29 S 2 6.020756 -0.020756
30 S 2 0.101315 5.898685
31 S 2 19.617084 -13.617084
32 S 2 16.872123 -10.872123
33 S 2 -0.003813 6.003813
34 S 2 20.734369 -14.734369
35 S 2 10.826354 -4.826354
36 S 2 0.206805 5.793195
# Total charge 396.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Fe 1 16.000 30.881 -14.881
2 Fe 1 16.000 20.453 -4.453
3 Fe 1 16.000 0.527 15.473
4 Fe 1 16.000 28.242 -12.242
5 Fe 1 16.000 3.527 12.473
6 Fe 1 16.000 3.577 12.423
7 Fe 1 16.000 26.407 -10.407
8 Fe 1 16.000 27.525 -11.525
9 Fe 1 16.000 6.937 9.063
10 Fe 1 16.000 33.730 -17.730
11 Fe 1 16.000 1.616 14.384
12 Fe 1 16.000 1.254 14.746
13 Fe 1 16.000 22.457 -6.457
14 Fe 1 16.000 3.795 12.205
15 Fe 1 16.000 3.678 12.322
16 Fe 1 16.000 27.966 -11.966
17 Fe 1 16.000 8.134 7.866
18 Fe 1 16.000 3.537 12.463
19 S 2 6.000 13.609 -7.609
20 S 2 6.000 0.312 5.688
21 S 2 6.000 0.178 5.822
22 S 2 6.000 17.585 -11.585
23 S 2 6.000 0.213 5.787
24 S 2 6.000 1.052 4.948
25 S 2 6.000 19.471 -13.471
26 S 2 6.000 0.624 5.376
27 S 2 6.000 0.368 5.632
28 S 2 6.000 15.619 -9.619
29 S 2 6.000 7.200 -1.200
30 S 2 6.000 0.176 5.824
31 S 2 6.000 19.326 -13.326
32 S 2 6.000 13.054 -7.054
33 S 2 6.000 0.237 5.763
34 S 2 6.000 20.982 -14.982
35 S 2 6.000 11.212 -5.212
36 S 2 6.000 0.448 5.552
Total Charge 0.091
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: 825.879454947360045
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Fe -584.59429167 -493.14393148 -74.51383865
2 1 Fe 6.42492253 -4.54638494 0.56109273
3 1 Fe -42.01919903 2.91875463 0.26827775
4 1 Fe 75.32262597 117.26399116 19.93319331
5 1 Fe 7.99553836 -88.92487182 -13.42196366
6 1 Fe 5.94219216 17.02964094 -12.41696963
7 1 Fe -59.41188212 115.05160727 -20.81494422
8 1 Fe 76.23693743 66.40285030 -191.56098533
9 1 Fe -0.06768056 -1.08045367 -17.21378110
10 1 Fe 649.52561266 551.76278485 118.56719023
11 1 Fe -21.73249971 -49.52680672 -12.51173395
12 1 Fe 10.08371503 51.81105229 -1.28891303
13 1 Fe -27.13599298 21.81311895 -48.16487748
14 1 Fe 11.61539837 -47.64802131 0.64230270
15 1 Fe 5.69220883 37.39268261 4.27773582
16 1 Fe -289.75224464 -139.48378896 214.45341202
17 1 Fe 10.17396530 -55.92778298 -15.15665167
18 1 Fe 13.23510092 14.93784665 13.85919554
19 2 S 55.44008308 -24.32726268 -83.04129312
20 2 S -11.12295810 -14.62919209 15.98177733
21 2 S -2.62612644 3.65955723 12.32982893
22 2 S 9.25626830 -31.07501411 -59.22096324
23 2 S 3.28683589 -6.58453364 17.66262098
24 2 S 1.25053796 13.65091898 6.63638797
25 2 S 48.41283782 104.32687570 -250.33885353
26 2 S 16.53980209 -27.36225357 13.08084898
27 2 S 1.69914745 7.96378922 13.48525747
28 2 S 8.78694343 15.15649954 47.60862370
29 2 S 2.99999421 -46.27737765 26.33763049
30 2 S -6.92119962 -1.73747390 -26.41738680
31 2 S 18.49447791 22.14255402 79.34415539
32 2 S 30.62756066 -67.67525934 44.91509161
33 2 S -0.45933241 4.57686967 -18.94439881
34 2 S -28.43463605 -7.56142803 82.20526437
35 2 S -7.30515665 -69.29437259 131.61052587
36 2 S 12.56052383 8.97355706 -18.73349819
SUM OF ATOMIC FORCES 0.02003019 0.02874156 -0.00063921 0.03503847
-------- Informations at step = 17 ------------
Optimization Method = BFGS
Total Energy = 825.8794549474
Real energy change = -308.6882186133
Predicted change in energy = -672.3036351712
Scaling factor = 0.0000004056
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 9.433
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.1581662268
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 649.5256126627
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 126.8460884486
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 18
--------------------------
Step is scaled; Scaling factor = 0.00072
Number of electrons: 396
Number of occupied orbitals: 198
Number of molecular orbitals: 198
Number of orbital functions: 702
Number of independent orbital functions: 702
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Dav. 0.40E+00 3.3 610.91152128 615.9469152329 6.16E+02
Leaving inner SCF loop after reaching 1 steps.
Electronic density on regular grids: -395.9999999974 0.0000000026
Core density on regular grids: 395.9999999811 -0.0000000189
Total charge density on r-space grids: -0.0000000163
Total charge density g-space grids: -0.0000000163
Overlap energy of the core charge distribution: 4.41113812454591
Self energy of the core charge distribution: -4046.04529915676721
Core Hamiltonian energy: 1084.61078700602388
Hartree energy: 3804.04134058786849
Exchange-correlation energy: -231.07105132879914
Total energy: 615.94691523287190
*** WARNING in qs_scf.F:602 :: SCF run NOT converged ***
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Fe 1 0.412505 15.587495
2 Fe 1 12.511735 3.488265
3 Fe 1 26.852041 -10.852041
4 Fe 1 0.219503 15.780497
5 Fe 1 20.443637 -4.443637
6 Fe 1 13.868863 2.131137
7 Fe 1 0.230255 15.769745
8 Fe 1 0.197684 15.802316
9 Fe 1 27.729931 -11.729931
10 Fe 1 0.274004 15.725996
11 Fe 1 21.695349 -5.695349
12 Fe 1 18.633282 -2.633282
13 Fe 1 0.138810 15.861190
14 Fe 1 24.901350 -8.901350
15 Fe 1 24.605187 -8.605187
16 Fe 1 0.970463 15.029537
17 Fe 1 25.306775 -9.306775
18 Fe 1 27.342652 -11.342652
19 S 2 0.249450 5.750550
20 S 2 21.380970 -15.380970
21 S 2 17.375570 -11.375570
22 S 2 0.179798 5.820202
23 S 2 16.060702 -10.060702
24 S 2 11.671917 -5.671917
25 S 2 0.145341 5.854659
26 S 2 18.366016 -12.366016
27 S 2 17.370640 -11.370640
28 S 2 0.201501 5.798499
29 S 2 -0.996597 6.996597
30 S 2 14.388827 -8.388827
31 S 2 0.125990 5.874010
32 S 2 -0.953125 6.953125
33 S 2 16.137058 -10.137058
34 S 2 0.139471 5.860529
35 S 2 0.227265 5.772735
36 S 2 17.595184 -11.595184
# Total charge 396.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Fe 1 16.000 0.492 15.508
2 Fe 1 16.000 18.229 -2.229
3 Fe 1 16.000 27.115 -11.115
4 Fe 1 16.000 1.177 14.823
5 Fe 1 16.000 21.179 -5.179
6 Fe 1 16.000 16.402 -0.402
7 Fe 1 16.000 0.659 15.341
8 Fe 1 16.000 0.470 15.530
9 Fe 1 16.000 27.759 -11.759
10 Fe 1 16.000 0.475 15.525
11 Fe 1 16.000 21.930 -5.930
12 Fe 1 16.000 18.211 -2.211
13 Fe 1 16.000 0.322 15.678
14 Fe 1 16.000 26.551 -10.551
15 Fe 1 16.000 25.107 -9.107
16 Fe 1 16.000 1.054 14.946
17 Fe 1 16.000 27.004 -11.004
18 Fe 1 16.000 30.055 -14.055
19 S 2 6.000 0.309 5.691
20 S 2 6.000 14.158 -8.158
21 S 2 6.000 18.041 -12.041
22 S 2 6.000 0.384 5.616
23 S 2 6.000 11.392 -5.392
24 S 2 6.000 12.434 -6.434
25 S 2 6.000 0.206 5.794
26 S 2 6.000 11.985 -5.985
27 S 2 6.000 16.791 -10.791
28 S 2 6.000 0.587 5.413
29 S 2 6.000 1.048 4.952
30 S 2 6.000 12.891 -6.891
31 S 2 6.000 0.380 5.620
32 S 2 6.000 1.011 4.989
33 S 2 6.000 13.621 -7.621
34 S 2 6.000 0.173 5.827
35 S 2 6.000 0.482 5.518
36 S 2 6.000 15.837 -9.837
Total Charge 0.078
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: 794.361958072020911
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Fe 134.57374786 32.53105821 121.95790246
2 1 Fe 131.68287397 119.35090394 46.02206004
3 1 Fe 206.69290194 -135.06507901 8.27522442
4 1 Fe -10.94455112 -38.33651284 2.43506374
5 1 Fe -73.76150387 162.65424096 88.58674897
6 1 Fe 34.52133192 -53.97943590 58.84348069
7 1 Fe 40.11623492 -47.53518802 -9.01711571
8 1 Fe 15.80473145 -33.31491391 40.35923803
9 1 Fe 263.33954001 -154.01464265 183.02446056
10 1 Fe -141.92825531 -24.80844784 -113.00691956
11 1 Fe 4.88693353 57.81337075 97.65037858
12 1 Fe -21.58569910 -87.70650597 -0.49639028
13 1 Fe -34.80510234 12.42214783 20.40195776
14 1 Fe 75.25770271 61.47501786 -52.62610352
15 1 Fe 19.27134308 -147.39275228 -81.63450837
16 1 Fe 10.11887345 104.05654277 -23.57523546
17 1 Fe -95.84550083 201.71113865 205.64368896
18 1 Fe -366.94949641 13.89304510 -252.71380375
19 2 S -8.00566493 7.68139304 15.75999496
20 2 S 4.04095901 4.02717215 -162.17441112
21 2 S -15.52460496 -8.79012160 -92.51709648
22 2 S 0.70212419 8.67411870 11.65048545
23 2 S 27.07674883 -71.42652656 -178.63659797
24 2 S 4.15346394 -31.18792273 -54.35367201
25 2 S -4.08458126 -3.84114783 24.73623396
26 2 S -66.57480038 90.97743073 -149.96036420
27 2 S 102.78462602 -47.33734973 -261.16213855
28 2 S -3.05413529 -9.48656468 -6.12210268
29 2 S 6.63706448 31.36615606 -2.52883708
30 2 S 23.64499881 15.27696078 116.75802151
31 2 S -0.02140664 -11.95202071 -8.94894935
32 2 S -8.28590515 39.29693542 -4.13569159
33 2 S 42.68568052 24.85989978 121.17051953
34 2 S 4.47550819 -2.02149181 -11.28967522
35 2 S 2.95995169 17.41869083 -9.87796028
36 2 S -304.03346495 -97.27702276 311.52481664
SUM OF ATOMIC FORCES 0.02266798 0.01257672 0.02270308 0.03445927
-------- Informations at step = 18 ------------
Optimization Method = BFGS
Total Energy = 794.3619580720
Real energy change = -31.5174968753
Predicted change in energy = -466.8311215716
Scaling factor = 0.0007240167
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 9.591
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.1877960043
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 366.9494964060
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 102.7091071417
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 19
--------------------------
Step is scaled; Scaling factor = 0.00000
Number of electrons: 396
Number of occupied orbitals: 198
Number of molecular orbitals: 198
Number of orbital functions: 702
Number of independent orbital functions: 702
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Dav. 0.40E+00 3.4 376.02791135 -57.0372766871 -5.70E+01
Leaving inner SCF loop after reaching 1 steps.
Electronic density on regular grids: -395.9999999964 0.0000000036
Core density on regular grids: 395.9999999812 -0.0000000188
Total charge density on r-space grids: -0.0000000152
Total charge density g-space grids: -0.0000000152
Overlap energy of the core charge distribution: 0.32992224945611
Self energy of the core charge distribution: -4046.04529915676721
Core Hamiltonian energy: 1120.56647053193001
Hartree energy: 3087.79486793288470
Exchange-correlation energy: -219.68323824463536
Total energy: -57.03727668713177
*** WARNING in qs_scf.F:602 :: SCF run NOT converged ***
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Fe 1 35.096013 -19.096013
2 Fe 1 14.681607 1.318393
3 Fe 1 0.436902 15.563098
4 Fe 1 27.398740 -11.398740
5 Fe 1 10.603063 5.396937
6 Fe 1 7.413594 8.586406
7 Fe 1 20.025481 -4.025481
8 Fe 1 32.197593 -16.197593
9 Fe 1 0.706425 15.293575
10 Fe 1 33.322493 -17.322493
11 Fe 1 7.291197 8.708803
12 Fe 1 3.345700 12.654300
13 Fe 1 10.728628 5.271372
14 Fe 1 0.300893 15.699107
15 Fe 1 0.649804 15.350196
16 Fe 1 36.073769 -20.073769
17 Fe 1 -2.207856 18.207856
18 Fe 1 0.397483 15.602517
19 S 2 16.760126 -10.760126
20 S 2 0.557319 5.442681
21 S 2 0.131122 5.868878
22 S 2 19.003195 -13.003195
23 S 2 -0.311532 6.311532
24 S 2 0.367322 5.632678
25 S 2 19.667866 -13.667866
26 S 2 -0.692426 6.692426
27 S 2 0.163727 5.836273
28 S 2 14.813831 -8.813831
29 S 2 11.989385 -5.989385
30 S 2 0.343674 5.656326
31 S 2 18.057884 -12.057884
32 S 2 22.423938 -16.423938
33 S 2 0.349899 5.650101
34 S 2 22.118538 -16.118538
35 S 2 11.646786 -5.646786
36 S 2 0.147815 5.852185
# Total charge 396.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Fe 1 16.000 31.249 -15.249
2 Fe 1 16.000 15.687 0.313
3 Fe 1 16.000 0.877 15.123
4 Fe 1 16.000 25.461 -9.461
5 Fe 1 16.000 11.680 4.320
6 Fe 1 16.000 7.745 8.255
7 Fe 1 16.000 19.433 -3.433
8 Fe 1 16.000 33.626 -17.626
9 Fe 1 16.000 0.766 15.234
10 Fe 1 16.000 31.609 -15.609
11 Fe 1 16.000 9.868 6.132
12 Fe 1 16.000 4.080 11.920
13 Fe 1 16.000 13.982 2.018
14 Fe 1 16.000 3.593 12.407
15 Fe 1 16.000 1.852 14.148
16 Fe 1 16.000 27.202 -11.202
17 Fe 1 16.000 3.434 12.566
18 Fe 1 16.000 0.777 15.223
19 S 2 6.000 16.878 -10.878
20 S 2 6.000 0.765 5.235
21 S 2 6.000 0.193 5.807
22 S 2 6.000 18.996 -12.996
23 S 2 6.000 0.511 5.489
24 S 2 6.000 1.303 4.697
25 S 2 6.000 15.873 -9.873
26 S 2 6.000 0.814 5.186
27 S 2 6.000 0.306 5.694
28 S 2 6.000 16.818 -10.818
29 S 2 6.000 11.695 -5.695
30 S 2 6.000 0.305 5.695
31 S 2 6.000 18.238 -12.238
32 S 2 6.000 16.580 -10.580
33 S 2 6.000 0.277 5.723
34 S 2 6.000 20.513 -14.513
35 S 2 6.000 12.523 -6.523
36 S 2 6.000 0.377 5.623
Total Charge 0.115
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: 703.121987086248964
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Fe -205.95856148 190.41687842 -325.63402196
2 1 Fe -3.33056237 -12.38073850 -0.48643257
3 1 Fe -24.74319260 7.58882130 -0.59919271
4 1 Fe 30.93922044 76.91232391 11.98914013
5 1 Fe -3.29740774 -52.32929484 -7.45568929
6 1 Fe 2.74970141 7.81717351 -3.75826997
7 1 Fe -10.85897353 57.00744512 -57.71276504
8 1 Fe -324.98179364 241.49130748 -32.31030537
9 1 Fe -17.34820091 18.63695574 -48.41661782
10 1 Fe 151.90650408 -42.28369342 414.00739457
11 1 Fe 1.34046849 -48.21940359 -7.88330605
12 1 Fe 8.07654798 31.29075802 -8.72257619
13 1 Fe -12.39887798 112.78714304 -21.94697807
14 1 Fe -34.26023745 -70.46719222 12.97891937
15 1 Fe -16.06576939 43.42174979 11.56340081
16 1 Fe 121.85226915 -255.73916655 14.92359130
17 1 Fe 32.35473024 -84.01700667 -57.07106056
18 1 Fe 58.93422194 6.63417229 25.47837085
19 2 S 217.36680532 -105.05422984 -149.81354537
20 2 S -6.08574462 -13.88663799 7.95998614
21 2 S -0.91808830 1.13150269 12.76382121
22 2 S -16.13601931 -42.27058207 -58.51384348
23 2 S -0.91485324 -8.62084284 8.58717443
24 2 S -0.40471631 14.03888441 5.30718948
25 2 S 88.06930119 13.95343785 -149.50660951
26 2 S 16.19514655 -22.99522105 27.57048255
27 2 S -4.09328319 17.01795768 38.17516386
28 2 S 16.45040522 36.92897859 43.14491906
29 2 S -8.39356674 -46.01055924 39.30007136
30 2 S -3.43293701 -3.62969401 -17.28417019
31 2 S 6.01032941 30.37933123 75.42832880
32 2 S 23.75664259 -49.04331972 44.13210507
33 2 S -8.56764282 1.30484485 -22.52414805
34 2 S -35.98572338 -39.10952681 112.55891750
35 2 S -56.36285791 -24.10645377 87.41370104
36 2 S 18.51330611 11.41346266 -23.63524279
SUM OF ATOMIC FORCES -0.02340979 0.00956548 0.00790253 0.02649466
-------- Informations at step = 19 ------------
Optimization Method = BFGS
Total Energy = 703.1219870862
Real energy change = -91.2399709858
Predicted change in energy = -456.3865543279
Scaling factor = 0.0000037896
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 9.811
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.1844811731
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 414.0073945729
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 89.0335911357
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 20
--------------------------
Step is scaled; Scaling factor = 0.00024
Number of electrons: 396
Number of occupied orbitals: 198
Number of molecular orbitals: 198
Number of orbital functions: 702
Number of independent orbital functions: 702
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Dav. 0.40E+00 3.3 660.56817439 469.0197254261 4.69E+02
Leaving inner SCF loop after reaching 1 steps.
Electronic density on regular grids: -395.9999999964 0.0000000036
Core density on regular grids: 395.9999999812 -0.0000000188
Total charge density on r-space grids: -0.0000000152
Total charge density g-space grids: -0.0000000152
Overlap energy of the core charge distribution: 0.76400368784507
Self energy of the core charge distribution: -4046.04529915676721
Core Hamiltonian energy: 1055.62154553389837
Hartree energy: 3682.68565542131228
Exchange-correlation energy: -224.00618006015375
Total energy: 469.01972542613487
*** WARNING in qs_scf.F:602 :: SCF run NOT converged ***
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Fe 1 0.222381 15.777619
2 Fe 1 24.245281 -8.245281
3 Fe 1 29.039830 -13.039830
4 Fe 1 0.317367 15.682633
5 Fe 1 25.339968 -9.339968
6 Fe 1 30.870647 -14.870647
7 Fe 1 0.552878 15.447122
8 Fe 1 0.090410 15.909590
9 Fe 1 2.065096 13.934904
10 Fe 1 0.350716 15.649284
11 Fe 1 27.858110 -11.858110
12 Fe 1 21.412727 -5.412727
13 Fe 1 0.475204 15.524796
14 Fe 1 22.099851 -6.099851
15 Fe 1 18.361740 -2.361740
16 Fe 1 -2.542003 18.542003
17 Fe 1 24.316573 -8.316573
18 Fe 1 20.409495 -4.409495
19 S 2 0.257637 5.742363
20 S 2 16.720807 -10.720807
21 S 2 14.597916 -8.597916
22 S 2 0.233540 5.766460
23 S 2 22.129206 -16.129206
24 S 2 10.027388 -4.027388
25 S 2 0.122042 5.877958
26 S 2 20.139690 -14.139690
27 S 2 14.285632 -8.285632
28 S 2 0.191063 5.808937
29 S 2 0.188097 5.811903
30 S 2 16.263969 -10.263969
31 S 2 0.096833 5.903167
32 S 2 -0.235252 6.235252
33 S 2 14.636786 -8.636786
34 S 2 0.124861 5.875139
35 S 2 -0.031441 6.031441
36 S 2 20.764954 -14.764954
# Total charge 396.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Fe 1 16.000 0.410 15.590
2 Fe 1 16.000 26.805 -10.805
3 Fe 1 16.000 29.266 -13.266
4 Fe 1 16.000 1.252 14.748
5 Fe 1 16.000 28.877 -12.877
6 Fe 1 16.000 30.906 -14.906
7 Fe 1 16.000 0.782 15.218
8 Fe 1 16.000 0.536 15.464
9 Fe 1 16.000 11.210 4.790
10 Fe 1 16.000 0.342 15.658
11 Fe 1 16.000 28.122 -12.122
12 Fe 1 16.000 24.929 -8.929
13 Fe 1 16.000 0.638 15.362
14 Fe 1 16.000 23.843 -7.843
15 Fe 1 16.000 19.711 -3.711
16 Fe 1 16.000 2.592 13.408
17 Fe 1 16.000 20.742 -4.742
18 Fe 1 16.000 19.321 -3.321
19 S 2 6.000 0.242 5.758
20 S 2 6.000 12.965 -6.965
21 S 2 6.000 15.927 -9.927
22 S 2 6.000 0.259 5.741
23 S 2 6.000 14.704 -8.704
24 S 2 6.000 11.599 -5.599
25 S 2 6.000 0.173 5.827
26 S 2 6.000 10.573 -4.573
27 S 2 6.000 14.390 -8.390
28 S 2 6.000 0.513 5.487
29 S 2 6.000 0.328 5.672
30 S 2 6.000 13.580 -7.580
31 S 2 6.000 0.446 5.554
32 S 2 6.000 0.641 5.359
33 S 2 6.000 12.544 -6.544
34 S 2 6.000 0.155 5.845
35 S 2 6.000 0.645 5.355
36 S 2 6.000 15.939 -9.939
Total Charge 0.093
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: 864.482138482909249
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Fe 56.99521951 -4.90348405 96.86117248
2 1 Fe 162.96980272 164.70737735 108.15763634
3 1 Fe 294.57898861 -195.57838272 -61.84022747
4 1 Fe -24.95020109 -44.78054181 2.21411861
5 1 Fe 52.83547013 206.29191747 134.12295333
6 1 Fe -54.90754479 -139.49661806 101.29145052
7 1 Fe 63.15489383 -25.90279611 -20.52476507
8 1 Fe 50.24038028 5.35482530 13.17391710
9 1 Fe 69.01306318 -47.59566269 78.06540983
10 1 Fe -58.26089794 23.45804808 -89.93118009
11 1 Fe -43.56994405 138.08213301 133.37361746
12 1 Fe 2.77982513 -183.15845531 -21.89013774
13 1 Fe -56.60180011 0.56634188 33.86712396
14 1 Fe -36.18015761 52.44648294 -34.86172042
15 1 Fe -90.00228158 -71.35226913 -29.40753793
16 1 Fe 2.76979316 91.25068882 -2.27634512
17 1 Fe -43.33659263 100.61241285 129.12628181
18 1 Fe -70.91294478 10.76658095 -180.90754083
19 2 S -15.70619462 14.11379454 17.21140510
20 2 S -8.50598615 -23.13058421 -242.18672624
21 2 S -11.20886644 -10.73208159 -86.28847586
22 2 S -0.02927407 8.66505378 11.25574291
23 2 S -89.24559811 -30.90334016 -257.18116417
24 2 S 14.94889153 -38.36854201 -56.18205973
25 2 S -22.73346391 -11.44098142 28.39765613
26 2 S -15.11076072 49.45481594 -74.92925390
27 2 S 19.20648916 -17.24195293 -77.96037694
28 2 S -3.03668486 -9.66961877 -4.35212436
29 2 S 1.21253439 15.30485591 -0.99464589
30 2 S 53.71533535 66.99291820 164.71023678
31 2 S -0.50657783 -13.13844425 -10.17973824
32 2 S -12.11805330 28.90256100 -3.80343561
33 2 S 14.00227906 0.55244229 71.81683163
34 2 S 5.13079739 1.02969752 -14.22111302
35 2 S 6.35091649 16.60339541 -8.38471947
36 2 S -212.97068062 -127.77226802 154.62473620
SUM OF ATOMIC FORCES 0.01017471 -0.00968002 -0.03299788 0.03586206
-------- Informations at step = 20 ------------
Optimization Method = BFGS
Total Energy = 864.4821384829
Real energy change = 161.3601513967
Predicted change in energy = -208.2551873246
Scaling factor = 0.0002441019
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 9.647
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.1480797797
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 294.5789886081
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 86.1685412024
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 21
--------------------------
Step is scaled; Scaling factor = 0.00009
Number of electrons: 396
Number of occupied orbitals: 198
Number of molecular orbitals: 198
Number of orbital functions: 702
Number of independent orbital functions: 702
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Dav. 0.40E+00 3.3 572.43158343 161.6855125639 1.62E+02
Leaving inner SCF loop after reaching 1 steps.
Electronic density on regular grids: -395.9999999920 0.0000000080
Core density on regular grids: 395.9999999811 -0.0000000189
Total charge density on r-space grids: -0.0000000109
Total charge density g-space grids: -0.0000000109
Overlap energy of the core charge distribution: 2.45885191690580
Self energy of the core charge distribution: -4046.04529915676721
Core Hamiltonian energy: 1203.61957095215166
Hartree energy: 3227.21782590012481
Exchange-correlation energy: -225.56543704854164
Total energy: 161.68551256387320
*** WARNING in qs_scf.F:602 :: SCF run NOT converged ***
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Fe 1 29.998628 -13.998628
2 Fe 1 0.389283 15.610717
3 Fe 1 0.424531 15.575469
4 Fe 1 28.710793 -12.710793
5 Fe 1 -0.474012 16.474012
6 Fe 1 0.595157 15.404843
7 Fe 1 21.896147 -5.896147
8 Fe 1 28.845188 -12.845188
9 Fe 1 15.342156 0.657844
10 Fe 1 32.590009 -16.590009
11 Fe 1 -0.152856 16.152856
12 Fe 1 0.558426 15.441574
13 Fe 1 16.911162 -0.911162
14 Fe 1 0.897058 15.102942
15 Fe 1 3.056020 12.943980
16 Fe 1 38.663232 -22.663232
17 Fe 1 7.881321 8.118679
18 Fe 1 8.492247 7.507753
19 S 2 16.934543 -10.934543
20 S 2 0.540589 5.459411
21 S 2 0.175971 5.824029
22 S 2 17.921473 -11.921473
23 S 2 0.290650 5.709350
24 S 2 0.287463 5.712537
25 S 2 24.963597 -18.963597
26 S 2 -0.238806 6.238806
27 S 2 -0.152826 6.152826
28 S 2 14.248003 -8.248003
29 S 2 10.557946 -4.557946
30 S 2 0.214911 5.785089
31 S 2 16.524535 -10.524535
32 S 2 23.241380 -17.241380
33 S 2 0.238725 5.761275
34 S 2 21.810934 -15.810934
35 S 2 13.162142 -7.162142
36 S 2 0.654279 5.345721
# Total charge 396.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Fe 1 16.000 28.720 -12.720
2 Fe 1 16.000 1.934 14.066
3 Fe 1 16.000 0.618 15.382
4 Fe 1 16.000 26.479 -10.479
5 Fe 1 16.000 1.997 14.003
6 Fe 1 16.000 0.841 15.159
7 Fe 1 16.000 22.301 -6.301
8 Fe 1 16.000 36.360 -20.360
9 Fe 1 16.000 14.234 1.766
10 Fe 1 16.000 29.232 -13.232
11 Fe 1 16.000 1.948 14.052
12 Fe 1 16.000 0.940 15.060
13 Fe 1 16.000 20.050 -4.050
14 Fe 1 16.000 5.347 10.653
15 Fe 1 16.000 3.927 12.073
16 Fe 1 16.000 32.715 -16.715
17 Fe 1 16.000 10.938 5.062
18 Fe 1 16.000 9.270 6.730
19 S 2 6.000 14.731 -8.731
20 S 2 6.000 0.232 5.768
21 S 2 6.000 0.223 5.777
22 S 2 6.000 18.459 -12.459
23 S 2 6.000 0.186 5.814
24 S 2 6.000 0.986 5.014
25 S 2 6.000 12.928 -6.928
26 S 2 6.000 1.329 4.671
27 S 2 6.000 0.932 5.068
28 S 2 6.000 15.862 -9.862
29 S 2 6.000 11.554 -5.554
30 S 2 6.000 0.177 5.823
31 S 2 6.000 17.466 -11.466
32 S 2 6.000 17.314 -11.314
33 S 2 6.000 0.428 5.572
34 S 2 6.000 20.657 -14.657
35 S 2 6.000 13.790 -7.790
36 S 2 6.000 0.787 5.213
Total Charge 0.110
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: 898.946875176270396
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Fe -111.74389667 25.36649767 -309.49111722
2 1 Fe -57.26615598 -48.33702007 -18.37585473
3 1 Fe -43.63351705 26.23192879 5.33724106
4 1 Fe 109.00303698 117.64692908 39.62199823
5 1 Fe 16.41264868 -87.44912710 -18.18995051
6 1 Fe 28.14006266 16.97634513 -17.97064208
7 1 Fe -101.68220162 72.02613708 48.97170749
8 1 Fe -553.40153014 154.47543036 -82.08382118
9 1 Fe -10.97304398 -8.59013428 -15.40519686
10 1 Fe 97.34382859 85.63197380 392.88127493
11 1 Fe 1.97105969 -86.81242695 -14.33018906
12 1 Fe -7.71155503 60.59259500 -0.49487328
13 1 Fe 26.50976673 116.34587579 -210.95912885
14 1 Fe 3.77249348 -78.94211215 -1.70408083
15 1 Fe 18.55482133 29.38973661 5.92466655
16 1 Fe 38.62893201 -273.71814104 -1.53622863
17 1 Fe 20.64915936 -46.25197157 -19.36500114
18 1 Fe 14.15680893 8.49760680 -1.57799085
19 2 S 137.50451302 -78.24071643 -144.16423614
20 2 S 1.07370834 -7.52833257 26.74245462
21 2 S -1.21283152 0.83278626 14.27586151
22 2 S -14.22431949 -21.38489096 -67.63053856
23 2 S 13.63837981 -2.72879747 13.91374164
24 2 S 3.13609845 15.00519868 7.33393211
25 2 S 346.35092467 75.77263621 -145.93671809
26 2 S 21.77372769 -6.25503732 13.23979194
27 2 S 4.47221893 1.76882131 19.37793523
28 2 S 29.08504907 35.99125394 42.53618620
29 2 S 2.83824317 -30.97149795 45.37987321
30 2 S -6.38705066 -4.95196359 -27.98317879
31 2 S 0.01745291 53.91877951 89.25642481
32 2 S 47.48887355 -71.41325470 58.09276932
33 2 S 6.15486345 1.61010867 -21.18876362
34 2 S -32.01186800 -53.93046416 197.26393071
35 2 S -48.99945242 3.31863804 105.21450354
36 2 S 0.60650106 6.09170883 -6.99837928
SUM OF ATOMIC FORCES 0.03574998 -0.01490072 -0.02159662 0.04434531
-------- Informations at step = 21 ------------
Optimization Method = BFGS
Total Energy = 898.9468751763
Real energy change = 34.4647366934
Predicted change in energy = -198.6882226218
Scaling factor = 0.0000923571
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 9.682
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.1417696851
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 553.4015301387
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 102.0743185323
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 22
--------------------------
Step is scaled; Scaling factor = 0.00000
Number of electrons: 396
Number of occupied orbitals: 198
Number of molecular orbitals: 198
Number of orbital functions: 702
Number of independent orbital functions: 702
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Dav. 0.40E+00 3.4 427.53452684 720.5857827188 7.21E+02
Leaving inner SCF loop after reaching 1 steps.
Electronic density on regular grids: -395.9999999926 0.0000000074
Core density on regular grids: 395.9999999811 -0.0000000189
Total charge density on r-space grids: -0.0000000115
Total charge density g-space grids: -0.0000000115
Overlap energy of the core charge distribution: 8.50725781059353
Self energy of the core charge distribution: -4046.04529915676721
Core Hamiltonian energy: 1180.28193348832428
Hartree energy: 3815.56907427429360
Exchange-correlation energy: -237.72718369765363
Total energy: 720.58578271879082
*** WARNING in qs_scf.F:602 :: SCF run NOT converged ***
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Fe 1 0.079953 15.920047
2 Fe 1 23.834315 -7.834315
3 Fe 1 19.755111 -3.755111
4 Fe 1 0.209145 15.790855
5 Fe 1 22.853794 -6.853794
6 Fe 1 8.672994 7.327006
7 Fe 1 0.224071 15.775929
8 Fe 1 0.447072 15.552928
9 Fe 1 38.222353 -22.222353
10 Fe 1 0.349096 15.650904
11 Fe 1 16.126884 -0.126884
12 Fe 1 16.306659 -0.306659
13 Fe 1 0.238356 15.761644
14 Fe 1 24.164928 -8.164928
15 Fe 1 25.011125 -9.011125
16 Fe 1 0.787636 15.212364
17 Fe 1 20.983470 -4.983470
18 Fe 1 36.281352 -20.281352
19 S 2 0.173012 5.826988
20 S 2 16.060296 -10.060296
21 S 2 20.562350 -14.562350
22 S 2 0.118130 5.881870
23 S 2 16.500211 -10.500211
24 S 2 15.297990 -9.297990
25 S 2 0.029061 5.970939
26 S 2 11.003482 -5.003482
27 S 2 19.307521 -13.307521
28 S 2 0.143307 5.856693
29 S 2 -0.365480 6.365480
30 S 2 11.332520 -5.332520
31 S 2 0.123659 5.876341
32 S 2 0.027574 5.972426
33 S 2 20.521238 -14.521238
34 S 2 0.093465 5.906535
35 S 2 0.137587 5.862413
36 S 2 10.385765 -4.385765
# Total charge 396.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Fe 1 16.000 0.699 15.301
2 Fe 1 16.000 22.992 -6.992
3 Fe 1 16.000 21.790 -5.790
4 Fe 1 16.000 1.354 14.646
5 Fe 1 16.000 24.173 -8.173
6 Fe 1 16.000 9.840 6.160
7 Fe 1 16.000 0.312 15.688
8 Fe 1 16.000 0.466 15.534
9 Fe 1 16.000 37.518 -21.518
10 Fe 1 16.000 0.552 15.448
11 Fe 1 16.000 19.923 -3.923
12 Fe 1 16.000 13.997 2.003
13 Fe 1 16.000 0.387 15.613
14 Fe 1 16.000 25.072 -9.072
15 Fe 1 16.000 28.924 -12.924
16 Fe 1 16.000 1.799 14.201
17 Fe 1 16.000 24.784 -8.784
18 Fe 1 16.000 37.193 -21.193
19 S 2 6.000 0.414 5.586
20 S 2 6.000 9.869 -3.869
21 S 2 6.000 21.346 -15.346
22 S 2 6.000 0.336 5.664
23 S 2 6.000 9.786 -3.786
24 S 2 6.000 16.233 -10.233
25 S 2 6.000 0.100 5.900
26 S 2 6.000 9.575 -3.575
27 S 2 6.000 16.827 -10.827
28 S 2 6.000 0.680 5.320
29 S 2 6.000 0.874 5.126
30 S 2 6.000 11.126 -5.126
31 S 2 6.000 0.256 5.744
32 S 2 6.000 0.347 5.653
33 S 2 6.000 15.467 -9.467
34 S 2 6.000 0.127 5.873
35 S 2 6.000 0.424 5.576
36 S 2 6.000 10.364 -4.364
Total Charge 0.075
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: 1227.656949362369005
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Fe 68.94362145 12.68523919 114.55848808
2 1 Fe 115.04114976 32.59781366 40.58154063
3 1 Fe 63.73370109 -117.82832595 -40.84931989
4 1 Fe -28.88985067 -53.66281323 0.90830279
5 1 Fe -12.03868271 77.62303981 140.34558452
6 1 Fe 65.92056620 -69.99428780 18.81436103
7 1 Fe 76.35194302 4.40381900 -52.75400965
8 1 Fe 114.13465608 16.95905948 47.53653190
9 1 Fe 224.52334178 14.91223449 502.49709835
10 1 Fe -59.12243817 2.65801783 -117.43162081
11 1 Fe 59.34684290 105.71104617 10.55320169
12 1 Fe 35.29030133 -30.94159878 37.64917454
13 1 Fe -53.21113182 -26.45856128 69.61851919
14 1 Fe 250.67861992 270.57188076 -13.74694482
15 1 Fe 169.53442654 -209.84507468 -207.40453850
16 1 Fe 6.83235157 74.70464230 -0.00943025
17 1 Fe -53.28688068 162.22113137 250.88969607
18 1 Fe -425.94201721 -267.08424815 -160.06652773
19 2 S -33.77752205 14.44788113 34.21314085
20 2 S 18.90238589 53.81155898 -27.93680161
21 2 S -25.48484596 -37.85294300 -108.76556735
22 2 S 2.28357718 8.05949709 14.35268788
23 2 S 19.10205749 -15.49189369 -219.09920794
24 2 S -7.45410594 -41.12628290 -80.52806312
25 2 S -85.83614081 -22.04084135 -11.05636444
26 2 S -232.02287965 132.09586633 -251.26118669
27 2 S -171.41417671 10.56255490 -495.74045730
28 2 S -4.04235690 -8.02557992 -4.41810553
29 2 S -1.44725148 19.38992590 -4.39183987
30 2 S 21.31900777 21.03936102 113.61827520
31 2 S 2.18633310 -14.83732824 -9.39669159
32 2 S -7.11886843 26.19557488 -2.99947795
33 2 S 87.68200608 -22.42307632 229.82643751
34 2 S 4.47440467 3.44260149 -15.30108980
35 2 S 3.98367868 13.06988957 -6.71751911
36 2 S -209.17118025 -139.58748937 203.91863166
SUM OF ATOMIC FORCES 0.00464305 -0.03770932 0.00690794 0.03861697
-------- Informations at step = 22 ------------
Optimization Method = BFGS
Total Energy = 1227.6569493624
Real energy change = 328.7100741861
Predicted change in energy = -210.8600202250
Scaling factor = 0.0000042431
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 9.743
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.1455698992
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 502.4970983488
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 127.9930743087
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 23
--------------------------
Step is scaled; Scaling factor = 0.00005
Number of electrons: 396
Number of occupied orbitals: 198
Number of molecular orbitals: 198
Number of orbital functions: 702
Number of independent orbital functions: 702
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Dav. 0.40E+00 3.7 971.78575763 164.6490675575 1.65E+02
Leaving inner SCF loop after reaching 1 steps.
Electronic density on regular grids: -395.9999999923 0.0000000077
Core density on regular grids: 395.9999999812 -0.0000000188
Total charge density on r-space grids: -0.0000000111
Total charge density g-space grids: -0.0000000111
Overlap energy of the core charge distribution: 8.18619923982199
Self energy of the core charge distribution: -4046.04529915676721
Core Hamiltonian energy: 1186.56085462746614
Hartree energy: 3238.41701511118845
Exchange-correlation energy: -222.46970226416752
Total energy: 164.64906755754200
*** WARNING in qs_scf.F:602 :: SCF run NOT converged ***
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Fe 1 27.172602 -11.172602
2 Fe 1 4.933845 11.066155
3 Fe 1 6.855314 9.144686
4 Fe 1 26.199575 -10.199575
5 Fe 1 2.668146 13.331854
6 Fe 1 10.851777 5.148223
7 Fe 1 13.700931 2.299069
8 Fe 1 24.170625 -8.170625
9 Fe 1 0.276651 15.723349
10 Fe 1 31.795968 -15.795968
11 Fe 1 11.312353 4.687647
12 Fe 1 15.193082 0.806918
13 Fe 1 20.415809 -4.415809
14 Fe 1 -1.862702 17.862702
15 Fe 1 0.507342 15.492658
16 Fe 1 30.417946 -14.417946
17 Fe 1 1.490797 14.509203
18 Fe 1 0.260965 15.739035
19 S 2 19.843852 -13.843852
20 S 2 0.407973 5.592027
21 S 2 0.083302 5.916698
22 S 2 16.997522 -10.997522
23 S 2 0.515286 5.484714
24 S 2 0.161660 5.838340
25 S 2 26.292633 -20.292633
26 S 2 0.422233 5.577767
27 S 2 0.081669 5.918331
28 S 2 14.203238 -8.203238
29 S 2 12.470204 -6.470204
30 S 2 0.520320 5.479680
31 S 2 15.726876 -9.726876
32 S 2 26.749563 -20.749563
33 S 2 0.165893 5.834107
34 S 2 21.554269 -15.554269
35 S 2 13.119121 -7.119121
36 S 2 0.323362 5.676638
# Total charge 396.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Fe 1 16.000 28.176 -12.176
2 Fe 1 16.000 5.981 10.019
3 Fe 1 16.000 6.981 9.019
4 Fe 1 16.000 26.335 -10.335
5 Fe 1 16.000 4.349 11.651
6 Fe 1 16.000 11.029 4.971
7 Fe 1 16.000 19.669 -3.669
8 Fe 1 16.000 34.057 -18.057
9 Fe 1 16.000 0.541 15.459
10 Fe 1 16.000 29.630 -13.630
11 Fe 1 16.000 13.626 2.374
12 Fe 1 16.000 14.460 1.540
13 Fe 1 16.000 18.963 -2.963
14 Fe 1 16.000 2.932 13.068
15 Fe 1 16.000 1.141 14.859
16 Fe 1 16.000 28.304 -12.304
17 Fe 1 16.000 4.157 11.843
18 Fe 1 16.000 0.647 15.353
19 S 2 6.000 12.133 -6.133
20 S 2 6.000 0.858 5.142
21 S 2 6.000 0.180 5.820
22 S 2 6.000 17.943 -11.943
23 S 2 6.000 0.548 5.452
24 S 2 6.000 0.737 5.263
25 S 2 6.000 11.467 -5.467
26 S 2 6.000 0.612 5.388
27 S 2 6.000 0.233 5.767
28 S 2 6.000 16.567 -10.567
29 S 2 6.000 13.680 -7.680
30 S 2 6.000 1.099 4.901
31 S 2 6.000 16.580 -10.580
32 S 2 6.000 17.532 -11.532
33 S 2 6.000 0.282 5.718
34 S 2 6.000 20.263 -14.263
35 S 2 6.000 13.803 -7.803
36 S 2 6.000 0.407 5.593
Total Charge 0.097
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: 697.988415906702812
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Fe -174.42678411 -110.55333323 -238.79026774
2 1 Fe -14.55207176 -23.33877302 -14.08446387
3 1 Fe 2.55966296 16.01230437 0.37787392
4 1 Fe 101.32276073 99.24185438 23.43502769
5 1 Fe -26.99402196 -74.37128904 -14.73399895
6 1 Fe -7.54893106 7.14671555 -3.56305052
7 1 Fe -106.74978483 87.48962702 62.69835102
8 1 Fe -348.32933563 211.12305712 -397.91205441
9 1 Fe -44.13141821 6.47464730 -69.78617248
10 1 Fe 119.61895511 164.47290851 386.53128325
11 1 Fe 2.63561117 -66.20032149 -7.90951756
12 1 Fe -8.14944399 -2.77031737 2.87093879
13 1 Fe 20.52135985 211.95061828 -187.19161346
14 1 Fe -23.67170129 -114.46483881 6.89002746
15 1 Fe -24.82872608 43.13951028 17.60522391
16 1 Fe -4.98669354 -236.85657911 -8.91985366
17 1 Fe 12.62852174 -70.03559210 -53.57297906
18 1 Fe 82.96548774 28.22368157 37.45661611
19 2 S 185.47872257 1.40925738 -206.40784322
20 2 S 2.22209030 -8.24127114 12.03548422
21 2 S -0.43491066 -1.76824228 8.08301992
22 2 S -45.24269655 -24.68625996 -86.45301752
23 2 S 12.60575947 4.81843018 9.45528161
24 2 S -2.80453106 11.68707786 4.20763092
25 2 S 143.62683957 -16.96842256 253.31876007
26 2 S 32.31740985 -7.75135719 21.10385751
27 2 S 14.75834497 3.06717929 37.54298118
28 2 S 27.57207301 29.68580673 45.47569708
29 2 S 16.11993591 -32.82346609 60.13896565
30 2 S -2.34986997 3.85632752 -13.33831263
31 2 S -11.70022882 65.88862999 77.51280429
32 2 S 117.47833689 -157.85215852 26.62452879
33 2 S -9.51019351 4.14603746 -25.72391191
34 2 S -14.97158224 -64.56936596 193.09696852
35 2 S -41.89196625 -0.22858816 62.92577085
36 2 S 18.85471370 13.62246079 -20.97893135
SUM OF ATOMIC FORCES 0.01169405 -0.02404445 0.02110444 0.03406294
-------- Informations at step = 23 ------------
Optimization Method = BFGS
Total Energy = 697.9884159067
Real energy change = -529.6685334557
Predicted change in energy = -232.1668720933
Scaling factor = 0.0000549297
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 11.564
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.1420809564
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 397.9120544094
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 102.3649725667
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 24
--------------------------
Step is scaled; Scaling factor = 0.00016
Number of electrons: 396
Number of occupied orbitals: 198
Number of molecular orbitals: 198
Number of orbital functions: 702
Number of independent orbital functions: 702
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Dav. 0.40E+00 4.2 1078.58489353 548.0471013116 5.48E+02
Leaving inner SCF loop after reaching 1 steps.
Electronic density on regular grids: -395.9999999920 0.0000000080
Core density on regular grids: 395.9999999811 -0.0000000189
Total charge density on r-space grids: -0.0000000109
Total charge density g-space grids: -0.0000000109
Overlap energy of the core charge distribution: 12.69952460750180
Self energy of the core charge distribution: -4046.04529915676721
Core Hamiltonian energy: 1218.12428651422692
Hartree energy: 3607.09443087699628
Exchange-correlation energy: -243.82584153036527
Total energy: 548.04710131159254
*** WARNING in qs_scf.F:602 :: SCF run NOT converged ***
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Fe 1 0.730432 15.269568
2 Fe 1 29.248838 -13.248838
3 Fe 1 33.339793 -17.339793
4 Fe 1 0.241414 15.758586
5 Fe 1 18.885510 -2.885510
6 Fe 1 45.358239 -29.358239
7 Fe 1 0.246188 15.753812
8 Fe 1 0.407176 15.592824
9 Fe 1 3.900103 12.099897
10 Fe 1 0.018581 15.981419
11 Fe 1 20.194484 -4.194484
12 Fe 1 31.764986 -15.764986
13 Fe 1 0.316217 15.683783
14 Fe 1 13.743446 2.256554
15 Fe 1 13.889360 2.110640
16 Fe 1 -3.881537 19.881537
17 Fe 1 19.643857 -3.643857
18 Fe 1 21.231559 -5.231559
19 S 2 0.367534 5.632466
20 S 2 17.976793 -11.976793
21 S 2 7.981143 -1.981143
22 S 2 0.130438 5.869562
23 S 2 24.546578 -18.546578
24 S 2 8.162460 -2.162460
25 S 2 -0.013397 6.013397
26 S 2 25.999689 -19.999689
27 S 2 13.518890 -7.518890
28 S 2 0.142771 5.857229
29 S 2 0.169441 5.830559
30 S 2 15.271060 -9.271060
31 S 2 0.125829 5.874171
32 S 2 0.411035 5.588965
33 S 2 14.108450 -8.108450
34 S 2 0.109930 5.890070
35 S 2 0.129056 5.870944
36 S 2 17.583652 -11.583652
# Total charge 396.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Fe 1 16.000 0.477 15.523
2 Fe 1 16.000 30.034 -14.034
3 Fe 1 16.000 34.100 -18.100
4 Fe 1 16.000 0.994 15.006
5 Fe 1 16.000 26.066 -10.066
6 Fe 1 16.000 38.887 -22.887
7 Fe 1 16.000 0.338 15.662
8 Fe 1 16.000 0.558 15.442
9 Fe 1 16.000 9.715 6.285
10 Fe 1 16.000 0.376 15.624
11 Fe 1 16.000 24.866 -8.866
12 Fe 1 16.000 36.384 -20.384
13 Fe 1 16.000 0.486 15.514
14 Fe 1 16.000 20.878 -4.878
15 Fe 1 16.000 19.501 -3.501
16 Fe 1 16.000 4.074 11.926
17 Fe 1 16.000 20.038 -4.038
18 Fe 1 16.000 17.255 -1.255
19 S 2 6.000 0.168 5.832
20 S 2 6.000 12.636 -6.636
21 S 2 6.000 9.833 -3.833
22 S 2 6.000 0.286 5.714
23 S 2 6.000 11.182 -5.182
24 S 2 6.000 10.240 -4.240
25 S 2 6.000 0.119 5.881
26 S 2 6.000 9.039 -3.039
27 S 2 6.000 14.937 -8.937
28 S 2 6.000 0.281 5.719
29 S 2 6.000 0.307 5.693
30 S 2 6.000 12.608 -6.608
31 S 2 6.000 0.377 5.623
32 S 2 6.000 0.330 5.670
33 S 2 6.000 12.716 -6.716
34 S 2 6.000 0.197 5.803
35 S 2 6.000 0.513 5.487
36 S 2 6.000 15.106 -9.106
Total Charge 0.098
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: 1442.990041580524348
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Fe 107.79902898 32.79954299 104.46568156
2 1 Fe 368.76907096 289.62363651 263.21338047
3 1 Fe 335.58025287 -408.74516339 -260.81171095
4 1 Fe -46.13328915 -72.70405598 -3.28191457
5 1 Fe 235.59970252 264.95793903 221.74377726
6 1 Fe -278.19765145 -36.51175360 13.37558527
7 1 Fe 60.95868034 35.63364730 -60.99347894
8 1 Fe 76.04091444 -22.32217081 93.77558235
9 1 Fe 108.30001336 -120.83632153 -11.59507483
10 1 Fe -58.79919105 -2.84701627 -144.83309825
11 1 Fe -49.64489744 238.55746528 109.65277323
12 1 Fe 105.18024162 -341.38793250 -89.66543188
13 1 Fe -34.17938087 -44.05400204 80.78992923
14 1 Fe 9.68105446 108.51288907 10.35422347
15 1 Fe -165.76323536 -64.66054407 -31.78174456
16 1 Fe 11.26944298 98.13810649 10.97375045
17 1 Fe -5.11623371 104.32190995 132.00781744
18 1 Fe -69.68388442 -82.42928752 10.33179637
19 2 S -83.37393556 23.28218171 67.02525638
20 2 S -43.88804379 35.05049942 -331.14032103
21 2 S -11.63895195 10.70787455 -71.80332079
22 2 S 0.65102210 6.07077923 15.43644533
23 2 S -322.85466350 -44.22682056 -252.33629757
24 2 S 15.38568711 -51.37983983 -57.72489481
25 2 S -42.43676107 15.25395059 -62.98479716
26 2 S -79.49556634 34.28747070 -139.72558032
27 2 S -108.85417000 37.43465200 -141.41025205
28 2 S -3.74786610 -8.50040958 -2.85829572
29 2 S -2.64841240 11.16687400 -4.61641873
30 2 S 89.94347148 34.08883586 366.91423581
31 2 S 1.72208972 -14.36547840 -10.73256090
32 2 S -10.27798003 29.41524214 -4.86368128
33 2 S 24.30292104 -43.05342615 93.73357159
34 2 S 2.84611324 4.76644420 -17.50206061
35 2 S 7.34673134 11.27738473 -7.49276838
36 2 S -144.66185244 -67.29062264 114.35431251
SUM OF ATOMIC FORCES -0.01952804 0.03248088 -0.00558464 0.03830849
-------- Informations at step = 24 ------------
Optimization Method = BFGS
Total Energy = 1442.9900415805
Real energy change = 745.0016256738
Predicted change in energy = -213.6258138525
Scaling factor = 0.0001570344
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 12.164
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.1216520060
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 408.7451633903
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 131.8060370018
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 25
--------------------------
Step is scaled; Scaling factor = 0.00000
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