[CP2K-user] how to calculate the iron
Cheng Qian
chengq... at gmail.com
Mon May 17 15:12:23 UTC 2021
Hello,
I have some problems when I use cp2k to optimize the bcc iron lattice.
The lattice I got is the 2.648 A，which is quite different with 2.866A
obtain by VASP。 I do not know whether I do the right calculation. Here I
submit my input and output files. Thank you and looking for your kindly
reply.
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DBCSR| CPU Multiplication driver XSMM
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Multiplicative factor virtual images 1
DBCSR| Use multiplication densification T
DBCSR| Multiplication size stacks 3
DBCSR| Number of 3D layers SINGLE
DBCSR| Use MPI memory allocation T
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
**** **** ****** ** PROGRAM STARTED AT 2021-05-17 23:40:44.346
***** ** *** *** ** PROGRAM STARTED ON cpu38
** **** ****** PROGRAM STARTED BY cqian
***** ** ** ** ** PROGRAM PROCESS ID 2765
**** ** ******* ** PROGRAM STARTED IN /home/cqian/WORK/06-DP/cp2k-test/ENCU
T-test/600/opt
CP2K| version string: CP2K version 7.1
CP2K| source code revision number: git:e635599
CP2K| cp2kflags: libint fftw3 libxc elpa parallel mpi3 scalapack xsmm spglib
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Tue Mar 23 19:27:43 KST 2021
CP2K| Program compiled on cimulator
CP2K| Program compiled for local
CP2K| Data directory path /home/cqian/opt/cp2k-7.1/data
CP2K| Input file name cp2k.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name /home/cqian/opt/cp2k-7.1/data/BASIS_MOLO
GLOBAL| Potential file name /home/cqian/opt/cp2k-7.1/data/GTH_POTENT
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name Fe.xyz
GLOBAL| Method name CP2K
GLOBAL| Project name Fe
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. ELPA
GLOBAL| Run type CELL_OPT
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 8
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name Intel(R) Xeon(R) CPU E5-2697A v4 @ 2.60GHz
GLOBAL| CPUID 1002
GLOBAL| Compiled for CPUID 0
HINT in environment.F:814 The compiler target flags (generic) used to build
this binary cannot exploit all extensions of this CPU model (x86_avx2).
Consider compiler target flags as part of FCFLAGS and CFLAGS (ARCH file).
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 263847192 263847192 263862424 263851000
MEMORY| MemFree 252308432 216395676 258504768 238151369
MEMORY| Buffers 0 0 1048 262
MEMORY| Cached 1712856 1282748 34305908 15217271
MEMORY| Slab 6609132 628768 11958504 7547172
MEMORY| SReclaimable 208784 121216 512152 313812
MEMORY| MemLikelyFree 254230072 249417592 260872280 253682715
*** 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]: 23.551
CELL_TOP| Vector a [angstrom 2.866 0.000 0.000 |a| = 2.866
CELL_TOP| Vector b [angstrom 0.000 2.866 0.000 |b| = 2.866
CELL_TOP| Vector c [angstrom 0.000 0.000 2.866 |c| = 2.866
CELL_TOP| Angle (b,c), alpha [degree]: 90.000
CELL_TOP| Angle (a,c), beta [degree]: 90.000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000
CELL_TOP| Numerically orthorhombic: YES
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 23.551
CELL| Vector a [angstrom]: 2.866 0.000 0.000 |a| = 2.866
CELL| Vector b [angstrom]: 0.000 2.866 0.000 |b| = 2.866
CELL| Vector c [angstrom]: 0.000 0.000 2.866 |c| = 2.866
CELL| Angle (b,c), alpha [degree]: 90.000
CELL| Angle (a,c), beta [degree]: 90.000
CELL| Angle (a,b), gamma [degree]: 90.000
CELL| Numerically orthorhombic: YES
CELL_REF| Volume [angstrom^3]: 23.551
CELL_REF| Vector a [angstrom 2.866 0.000 0.000 |a| = 2.866
CELL_REF| Vector b [angstrom 0.000 2.866 0.000 |b| = 2.866
CELL_REF| Vector c [angstrom 0.000 0.000 2.866 |c| = 2.866
CELL_REF| Angle (b,c), alpha [degree]: 90.000
CELL_REF| Angle (a,c), beta [degree]: 90.000
CELL_REF| Angle (a,b), gamma [degree]: 90.000
CELL_REF| Numerically orthorhombic: YES
*******************************************************************************
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** ####### ##### ## ##### ## ## #### ## ##### ## **
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** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000 - 2019) **
** **
*******************************************************************************
*** WARNING in qs_environment.F:1296 :: More added MOs requested for beta ***
*** spin than available. ***
*** WARNING in qs_environment.F:1310 :: More added MOs requested than ***
*** available. The full set of unoccupied MOs will be used. ***
DFT| Spin unrestricted (spin-polarized) Kohn-Sham calculation UKS
DFT| Multiplicity 1
DFT| Number of spin states 2
DFT| Charge 0
DFT| Self-interaction correction (SIC) NO
DFT| Cutoffs: density 1.000000E-10
DFT| gradient 1.000000E-10
DFT| tau 1.000000E-10
DFT| cutoff_smoothing_range 0.000000E+00
DFT| XC density smoothing NONE
DFT| XC derivatives PW
FUNCTIONAL| ROUTINE=NEW
FUNCTIONAL| PBE:
FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
FUNCTIONAL| pp. 3865-3868, (1996){spin polarized}
QS| Method: GPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 4
QS| Density cutoff [a.u.]: 175.0
QS| Multi grid cutoff [a.u.]: 1) grid level 175.0
QS| 2) grid level 58.3
QS| 3) grid level 19.4
QS| 4) grid level 6.5
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 20.0
QS| Consistent realspace mapping and integration
QS| Interaction thresholds: eps_pgf_orb: 1.0E-05
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-12
QS| eps_rho_gspace: 1.0E-10
QS| eps_rho_rspace: 1.0E-10
QS| eps_gvg_rspace: 1.0E-05
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 1.0E-07
ATOMIC KIND INFORMATION
1. Atomic kind: Fe Number of atoms: 2
Orbital Basis Set DZVP-MOLOPT-SR-GTH
Number of orbital shell sets: 1
Number of orbital shells: 8
Number of primitive Cartesian functions: 6
Number of Cartesian basis functions: 31
Number of spherical basis functions: 26
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 8.424366 -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
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
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 1
- Atoms: 2
- Shell sets: 2
- Shells: 16
- Primitive Cartesian functions: 12
- Cartesian basis functions: 62
- Spherical basis functions: 52
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 0.000000 16.00 55.8450
2 1 Fe 26 1.433200 1.433200 1.433200 16.00 55.8450
SCF PARAMETERS Density guess: RESTART
--------------------------------------------------------
max_scf: 500
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-05
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
added MOs 36 36
--------------------------------------------------------
Mixing method: BROYDEN_MIXING
charge density mixing in g-space
--------------------------------------------------------
No outer SCF
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 8 processors
PW_GRID| Real space group dimensions 8 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 175.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -18 17 Points: 36
PW_GRID| Bounds 2 -18 17 Points: 36
PW_GRID| Bounds 3 -18 17 Points: 36
PW_GRID| Volume element (a.u.^3) 0.3406E-02 Volume (a.u.^3) 158.9304
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 5832.0 5832 5832
PW_GRID| G-Rays 162.0 162 162
PW_GRID| Real Space Points 5832.0 6480 5184
PW_GRID| Information for grid number 2
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 8 processors
PW_GRID| Real space group dimensions 8 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 58.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -10 9 Points: 20
PW_GRID| Bounds 2 -10 9 Points: 20
PW_GRID| Bounds 3 -10 9 Points: 20
PW_GRID| Volume element (a.u.^3) 0.1987E-01 Volume (a.u.^3) 158.9304
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 1000.0 1040 980
PW_GRID| G-Rays 50.0 52 49
PW_GRID| Real Space Points 1000.0 1200 800
PW_GRID| Information for grid number 3
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 8 processors
PW_GRID| Real space group dimensions 8 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 19.4
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -6 5 Points: 12
PW_GRID| Bounds 2 -6 5 Points: 12
PW_GRID| Bounds 3 -6 5 Points: 12
PW_GRID| Volume element (a.u.^3) 0.9197E-01 Volume (a.u.^3) 158.9304
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 216.0 240 204
PW_GRID| G-Rays 18.0 20 17
PW_GRID| Real Space Points 216.0 288 144
PW_GRID| Information for grid number 4
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 8 processors
PW_GRID| Real space group dimensions 8 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 6.5
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -4 3 Points: 8
PW_GRID| Bounds 2 -4 3 Points: 8
PW_GRID| Bounds 3 -4 3 Points: 8
PW_GRID| Volume element (a.u.^3) 0.3104 Volume (a.u.^3) 158.9304
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 64.0 88 48
PW_GRID| G-Rays 8.0 11 6
PW_GRID| Real Space Points 64.0 64 64
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -18 17 Points: 36
RS_GRID| Bounds 2 -18 17 Points: 36
RS_GRID| Bounds 3 -18 17 Points: 36
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -10 9 Points: 20
RS_GRID| Bounds 2 -10 9 Points: 20
RS_GRID| Bounds 3 -10 9 Points: 20
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -6 5 Points: 12
RS_GRID| Bounds 2 -6 5 Points: 12
RS_GRID| Bounds 3 -6 5 Points: 12
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -4 3 Points: 8
RS_GRID| Bounds 2 -4 3 Points: 8
RS_GRID| Bounds 3 -4 3 Points: 8
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
CELL_OPT| Pressure tolerance [bar]: 100.0
CELL_OPT| Keep angles between the cell vectors: NO
CELL_OPT| Keep cell symmetry: YES
CELL_OPT| Constraint: NONE
BFGS| Use rational function optimization for step estimation: NO
BFGS| Use model Hessian for initial guess: NO
BFGS| Restart Hessian: NO
BFGS| Trust radius: 0.472
*******************************************************************************
*** STARTING CELL OPTIMIZATION ***
*** BFGS ***
*******************************************************************************
CELL| Volume [angstrom^3]: 23.551
CELL| Vector a [angstrom]: 2.866 0.000 0.000 |a| = 2.866
CELL| Vector b [angstrom]: 0.000 2.866 0.000 |b| = 2.866
CELL| Vector c [angstrom]: 0.000 0.000 2.866 |c| = 2.866
CELL| Angle (b,c), alpha [degree]: 90.000
CELL| Angle (a,c), beta [degree]: 90.000
CELL| Angle (a,b), gamma [degree]: 90.000
CELL| Numerically orthorhombic: YES
Spin 1
Number of electrons: 16
Number of occupied orbitals: 16
Number of molecular orbitals: 52
Spin 2
Number of electrons: 16
Number of occupied orbitals: 16
Number of molecular orbitals: 52
Number of orbital functions: 52
Number of independent orbital functions: 52
Extrapolation method: initial_guess
*** WARNING in qs_initial_guess.F:280 :: User requested to restart the ***
*** wavefunction from the file named: Fe-RESTART.wfn. This file does not ***
*** exist. Please check the existence of the file or change properly the ***
*** value of the keyword WFN_RESTART_FILE_NAME. Calculation continues ***
*** using ATOMIC 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 14.8249 -106.795406193471
2 2.03661 -120.287466467107
3 2.46377 -122.352697916379
4 0.576092 -122.852545249184
5 0.329756E-01 -122.888353225416
6 0.623378E-03 -122.888489236999
7 0.564325E-04 -122.888489283115
8 0.164041E-04 -122.888489283468
9 0.106483E-06 -122.888489283501
Energy components [Hartree] Total Energy :: -122.888489283501
Band Energy :: -21.752000268980
Kinetic Energy :: 66.582412286101
Potential Energy :: -189.470901569602
Virial (-V/T) :: 2.845659913243
Core Energy :: -215.392822441653
XC Energy :: -12.609477201747
Coulomb Energy :: 105.113810359900
Total Pseudopotential Energy :: -282.035412197498
Local Pseudopotential Energy :: -259.215609175124
Nonlocal Pseudopotential Energy :: -22.819803022373
Confinement :: 0.601774697437
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -3.491927 -95.020158
2 0 2.000 -0.162226 -4.414387
1 1 6.000 -2.160435 -58.788434
1 2 6.000 -0.246847 -6.717056
Total Electron Density at R=0: 0.007824
Spin 1
Re-scaling the density matrix to get the right number of electrons for spin 1
# Electrons Trace(P) Scaling factor
16 20.529 0.779
Spin 2
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
16 20.529 0.779
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Diag. 0.10E+00 0.5 0.62159776 -240.8331432885 -2.41E+02
2 Broy./Diag. 0.10E+00 1.0 0.96224455 -174.2174881023 6.66E+01
3 Broy./Diag. 0.10E+00 1.0 0.87750366 -216.8618409544 -4.26E+01
4 Broy./Diag. 0.10E+00 1.0 0.39841237 -259.3090262438 -4.24E+01
5 Broy./Diag. 0.10E+00 1.0 0.17756117 -227.2474282516 3.21E+01
6 Broy./Diag. 0.10E+00 1.0 0.00343687 -208.9768845493 1.83E+01
7 Broy./Diag. 0.10E+00 1.0 0.19443461 -216.3341217156 -7.36E+00
8 Broy./Diag. 0.10E+00 1.0 0.02162911 -238.8989008907 -2.26E+01
9 Broy./Diag. 0.10E+00 1.0 0.01158896 -240.5678340882 -1.67E+00
10 Broy./Diag. 0.10E+00 1.0 0.05090117 -242.7167253966 -2.15E+00
11 Broy./Diag. 0.10E+00 1.0 0.02068995 -246.4277294970 -3.71E+00
12 Broy./Diag. 0.10E+00 1.0 0.00139307 -247.6995889210 -1.27E+00
13 Broy./Diag. 0.10E+00 1.0 0.00269012 -247.6092624957 9.03E-02
14 Broy./Diag. 0.10E+00 1.0 0.00071440 -247.4169074576 1.92E-01
15 Broy./Diag. 0.10E+00 1.0 0.00083485 -247.3967669411 2.01E-02
16 Broy./Diag. 0.10E+00 1.0 0.00149519 -247.4085343585 -1.18E-02
17 Broy./Diag. 0.10E+00 1.0 0.00004022 -247.3179432081 9.06E-02
18 Broy./Diag. 0.10E+00 1.0 0.00001765 -247.3195858275 -1.64E-03
19 Broy./Diag. 0.10E+00 1.0 0.00001751 -247.3197156079 -1.30E-04
20 Broy./Diag. 0.10E+00 1.0 0.00000348 -247.3201823976 -4.67E-04
*** SCF run converged in 20 steps ***
Electronic density on regular grids: -31.9999999990 0.0000000010
Core density on regular grids: 31.9999999991 -0.0000000009
Total charge density on r-space grids: 0.0000000001
Total charge density g-space grids: 0.0000000001
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -401.20148163396010
Core Hamiltonian energy: 112.23596639694142
Hartree energy: 68.18964040546558
Exchange-correlation energy: -26.54430756605039
Total energy: -247.32018239760347
Integrated absolute spin density : 0.0000000023
*** WARNING in s_square_methods.F:98 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:100 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 -0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Fe 1 8.000001 8.000001 -0.000002 -0.000000
2 Fe 1 7.999999 7.999999 0.000002 0.000000
# Total charge and spin 16.000000 16.000000 0.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 8.000 8.000 -0.000 -0.000
2 Fe 1 16.000 8.000 8.000 0.000 0.000
Total Charge -0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -247.320191450961914
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Fe 0.00000002 0.00000002 0.00000002
2 1 Fe 0.00000002 0.00000002 0.00000002
SUM OF ATOMIC FORCES 0.00000004 0.00000004 0.00000004 0.00000006
STRESS TENSOR [GPa]
X Y Z
X -48.86504552 -0.00025613 -0.00025614
Y -0.00025613 -48.86504553 -0.00025613
Z -0.00025614 -0.00025613 -48.86504549
1/3 Trace(stress tensor): -4.88650455E+01
Det(stress tensor) : -1.16679598E+05
EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
-48.86555777 -48.86478940 -48.86478936
0.57735250 0.64245014 -0.50390664
0.57735705 -0.75762215 -0.30441339
0.57734126 0.11518022 0.80833816
==============================================================================
Stress Tensor Components (GPW/GAPW)
1/3 Trace Determinant
Kinetic Energy Stress 0.25317919 0.01622871
Basis Overlap Stress -0.20108254 -0.00813061
ES + XC Stress -137.28035488 ****************
vdW correction (ff) Stress 0.00000000 0.00000000
Local Pseudopotential/Core Stress -0.03787814 -0.00005435
Nonlocal Pseudopotential Stress -0.02758235 -0.00002098
Exact Exchange Stress -0.00000000 -0.00000000
Sum of Parts Stress -137.29371872 ****************
Total Stress -0.26396583 -0.01839260
==============================================================================
-------- Informations at step = 0 ------------
Optimization Method = BFGS
Total Energy = -247.3201914510
Internal Pressure [bar] = -488650.4551155971
Used time = 23.523
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 1
--------------------------
CELL| Volume [angstrom^3]: 22.921
CELL| Vector a [angstrom]: 2.841 0.000 0.000 |a| = 2.841
CELL| Vector b [angstrom]: -0.000 2.841 0.000 |b| = 2.841
CELL| Vector c [angstrom]: -0.000 -0.000 2.841 |c| = 2.841
CELL| Angle (b,c), alpha [degree]: 90.000
CELL| Angle (a,c), beta [degree]: 90.000
CELL| Angle (a,b), gamma [degree]: 90.000
CELL| Numerically orthorhombic: NO
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 48830 cutoff [a.u.] 175.00
count for grid 2: 20366 cutoff [a.u.] 58.33
count for grid 3: 7782 cutoff [a.u.] 19.44
count for grid 4: 3698 cutoff [a.u.] 6.48
total gridlevel count : 80676
PW_GRID| Information for grid number 5
PW_GRID| Grid distributed over 8 processors
PW_GRID| Real space group dimensions 8 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 175.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -16 15 Points: 32
PW_GRID| Bounds 2 -16 15 Points: 32
PW_GRID| Bounds 3 -16 15 Points: 32
PW_GRID| Volume element (a.u.^3) 0.4720E-02 Volume (a.u.^3) 154.6785
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 4096.0 4096 4096
PW_GRID| G-Rays 128.0 128 128
PW_GRID| Real Space Points 4096.0 4096 4096
PW_GRID| Information for grid number 6
PW_GRID| Number of the reference grid 5
PW_GRID| Grid distributed over 8 processors
PW_GRID| Real space group dimensions 8 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 58.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -10 9 Points: 20
PW_GRID| Bounds 2 -10 9 Points: 20
PW_GRID| Bounds 3 -10 9 Points: 20
PW_GRID| Volume element (a.u.^3) 0.1933E-01 Volume (a.u.^3) 154.6785
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 1000.0 1040 980
PW_GRID| G-Rays 50.0 52 49
PW_GRID| Real Space Points 1000.0 1200 800
PW_GRID| Information for grid number 7
PW_GRID| Number of the reference grid 5
PW_GRID| Grid distributed over 8 processors
PW_GRID| Real space group dimensions 8 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 19.4
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -6 5 Points: 12
PW_GRID| Bounds 2 -6 5 Points: 12
PW_GRID| Bounds 3 -6 5 Points: 12
PW_GRID| Volume element (a.u.^3) 0.8951E-01 Volume (a.u.^3) 154.6785
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 216.0 240 204
PW_GRID| G-Rays 18.0 20 17
PW_GRID| Real Space Points 216.0 288 144
PW_GRID| Information for grid number 8
PW_GRID| Number of the reference grid 5
PW_GRID| Grid distributed over 8 processors
PW_GRID| Real space group dimensions 8 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 6.5
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -4 3 Points: 8
PW_GRID| Bounds 2 -4 3 Points: 8
PW_GRID| Bounds 3 -4 3 Points: 8
PW_GRID| Volume element (a.u.^3) 0.3021 Volume (a.u.^3) 154.6785
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 64.0 88 48
PW_GRID| G-Rays 8.0 11 6
PW_GRID| Real Space Points 64.0 64 64
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 5
RS_GRID| Bounds 1 -16 15 Points: 32
RS_GRID| Bounds 2 -16 15 Points: 32
RS_GRID| Bounds 3 -16 15 Points: 32
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 6
RS_GRID| Bounds 1 -10 9 Points: 20
RS_GRID| Bounds 2 -10 9 Points: 20
RS_GRID| Bounds 3 -10 9 Points: 20
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 7
RS_GRID| Bounds 1 -6 5 Points: 12
RS_GRID| Bounds 2 -6 5 Points: 12
RS_GRID| Bounds 3 -6 5 Points: 12
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 8
RS_GRID| Bounds 1 -4 3 Points: 8
RS_GRID| Bounds 2 -4 3 Points: 8
RS_GRID| Bounds 3 -4 3 Points: 8
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
Spin 1
Number of electrons: 16
Number of occupied orbitals: 16
Number of molecular orbitals: 52
Spin 2
Number of electrons: 16
Number of occupied orbitals: 16
Number of molecular orbitals: 52
Number of orbital functions: 52
Number of independent orbital functions: 52
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 0
B(1) = 1.000000
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/Diag. 0.10E+00 1.2 0.00219199 -247.3274558913 -2.47E+02
2 Broy./Diag. 0.10E+00 2.5 0.00022442 -247.4473511765 -1.20E-01
3 Broy./Diag. 0.10E+00 2.5 0.00104791 -247.3933702711 5.40E-02
4 Broy./Diag. 0.10E+00 2.5 0.00003411 -247.3269456565 6.64E-02
5 Broy./Diag. 0.10E+00 2.5 0.00001305 -247.3269025378 4.31E-05
6 Broy./Diag. 0.10E+00 2.5 0.00002596 -247.3278721094 -9.70E-04
7 Broy./Diag. 0.10E+00 2.5 0.00000031 -247.3274987194 3.73E-04
*** SCF run converged in 7 steps ***
Electronic density on regular grids: -32.0000000984 -0.0000000984
Core density on regular grids: 31.9999999991 -0.0000000009
Total charge density on r-space grids: -0.0000000994
Total charge density g-space grids: -0.0000000994
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -401.20148163396010
Core Hamiltonian energy: 112.28044380914207
Hartree energy: 68.15938724958238
Exchange-correlation energy: -26.56584814418387
Total energy: -247.32749871941951
Integrated absolute spin density : 0.0000000007
*** WARNING in s_square_methods.F:98 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:100 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Fe 1 8.000000 8.000000 0.000000 -0.000000
2 Fe 1 8.000000 8.000000 -0.000000 0.000000
# Total charge and spin 16.000000 16.000000 0.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 8.000 8.000 -0.000 -0.000
2 Fe 1 16.000 8.000 8.000 0.000 -0.000
Total Charge -0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -247.327511627830972
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Fe -0.00000000 -0.00000000 -0.00000000
2 1 Fe -0.00000000 -0.00000000 -0.00000000
SUM OF ATOMIC FORCES -0.00000001 -0.00000001 -0.00000001 0.00000001
STRESS TENSOR [GPa]
X Y Z
X -45.39537643 0.00001026 0.00001026
Y 0.00001026 -45.39537643 0.00001026
Z 0.00001026 0.00001026 -45.39539243
1/3 Trace(stress tensor): -4.53953818E+01
Det(stress tensor) : -9.35481101E+04
EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
-45.39539887 -45.39538669 -45.39535973
-0.28682869 0.70710995 0.64631635
-0.28680246 -0.70710361 0.64633492
0.91404248 0.00002228 0.40561847
==============================================================================
Stress Tensor Components (GPW/GAPW)
1/3 Trace Determinant
Kinetic Energy Stress 0.26710250 0.01905609
Basis Overlap Stress -0.20954862 -0.00920141
ES + XC Stress -136.96801264 ****************
vdW correction (ff) Stress 0.00000000 0.00000000
Local Pseudopotential/Core Stress -0.04006421 -0.00006431
Nonlocal Pseudopotential Stress -0.02938808 -0.00002538
Exact Exchange Stress -0.00000000 -0.00000000
Sum of Parts Stress -136.97991106 ****************
Total Stress -0.23866248 -0.01359416
==============================================================================
-------- Informations at step = 1 ------------
Optimization Method = BFGS
Total Energy = -247.3275116278
Internal Pressure [bar] = -453953.8176274584
Real energy change = -0.0073201769
Predicted change in energy = -0.0035636339
Scaling factor = 0.0000000000
Step size = 0.0487417271
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 23.980
Convergence check :
Max. step size = 0.0487417271
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0243708635
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0444702821
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0222351358
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = -454053.8176274584
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 2
--------------------------
Step is scaled; Scaling factor = 0.93099
CELL| Volume [angstrom^3]: 17.386
CELL| Vector a [angstrom]: 2.591 0.000 0.000 |a| = 2.591
CELL| Vector b [angstrom]: -0.000 2.591 0.000 |b| = 2.591
CELL| Vector c [angstrom]: -0.000 -0.000 2.591 |c| = 2.591
CELL| Angle (b,c), alpha [degree]: 90.000
CELL| Angle (a,c), beta [degree]: 90.000
CELL| Angle (a,b), gamma [degree]: 90.000
CELL| Numerically orthorhombic: NO
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 48894 cutoff [a.u.] 175.00
count for grid 2: 20366 cutoff [a.u.] 58.33
count for grid 3: 7782 cutoff [a.u.] 19.44
count for grid 4: 3770 cutoff [a.u.] 6.48
total gridlevel count : 80812
PW_GRID| Information for grid number 9
PW_GRID| Grid distributed over 8 processors
PW_GRID| Real space group dimensions 8 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 175.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -15 14 Points: 30
PW_GRID| Bounds 2 -15 14 Points: 30
PW_GRID| Bounds 3 -15 14 Points: 30
PW_GRID| Volume element (a.u.^3) 0.4345E-02 Volume (a.u.^3) 117.3279
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 3375.0 3390 3360
PW_GRID| G-Rays 112.5 113 112
PW_GRID| Real Space Points 3375.0 3600 2700
PW_GRID| Information for grid number 10
PW_GRID| Number of the reference grid 9
PW_GRID| Grid distributed over 8 processors
PW_GRID| Real space group dimensions 8 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 58.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -9 8 Points: 18
PW_GRID| Bounds 2 -9 8 Points: 18
PW_GRID| Bounds 3 -9 8 Points: 18
PW_GRID| Volume element (a.u.^3) 0.2012E-01 Volume (a.u.^3) 117.3279
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 729.0 738 720
PW_GRID| G-Rays 40.5 41 40
PW_GRID| Real Space Points 729.0 972 648
PW_GRID| Information for grid number 11
PW_GRID| Number of the reference grid 9
PW_GRID| Grid distributed over 8 processors
PW_GRID| Real space group dimensions 8 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 19.4
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -4 4 Points: 9
PW_GRID| Bounds 2 -4 4 Points: 9
PW_GRID| Bounds 3 -4 4 Points: 9
PW_GRID| Volume element (a.u.^3) 0.1609 Volume (a.u.^3) 117.3279
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 91.1 117 72
PW_GRID| G-Rays 10.1 13 8
PW_GRID| Real Space Points 91.1 162 81
PW_GRID| Information for grid number 12
PW_GRID| Number of the reference grid 9
PW_GRID| Grid distributed over 8 processors
PW_GRID| Real space group dimensions 2 4
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 6.5
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -3 2 Points: 6
PW_GRID| Bounds 2 -3 2 Points: 6
PW_GRID| Bounds 3 -3 2 Points: 6
PW_GRID| Volume element (a.u.^3) 0.5432 Volume (a.u.^3) 117.3279
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 27.0 30 24
PW_GRID| G-Rays 4.5 5 4
PW_GRID| Real Space Points 27.0 36 18
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 9
RS_GRID| Bounds 1 -15 14 Points: 30
RS_GRID| Bounds 2 -15 14 Points: 30
RS_GRID| Bounds 3 -15 14 Points: 30
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 10
RS_GRID| Bounds 1 -9 8 Points: 18
RS_GRID| Bounds 2 -9 8 Points: 18
RS_GRID| Bounds 3 -9 8 Points: 18
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 11
RS_GRID| Bounds 1 -4 4 Points: 9
RS_GRID| Bounds 2 -4 4 Points: 9
RS_GRID| Bounds 3 -4 4 Points: 9
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 12
RS_GRID| Bounds 1 -3 2 Points: 6
RS_GRID| Bounds 2 -3 2 Points: 6
RS_GRID| Bounds 3 -3 2 Points: 6
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
Spin 1
Number of electrons: 16
Number of occupied orbitals: 16
Number of molecular orbitals: 52
Spin 2
Number of electrons: 16
Number of occupied orbitals: 16
Number of molecular orbitals: 52
Number of orbital functions: 52
Number of independent orbital functions: 52
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 0
B(1) = 2.000000
B(2) = -1.000000
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/Diag. 0.10E+00 1.4 0.03623627 -247.3432699957 -2.47E+02
2 Broy./Diag. 0.10E+00 2.8 0.00331437 -249.0413969794 -1.70E+00
3 Broy./Diag. 0.10E+00 2.8 0.01660137 -248.2440662897 7.97E-01
4 Broy./Diag. 0.10E+00 2.8 0.00007904 -247.3456984989 8.98E-01
5 Broy./Diag. 0.10E+00 2.8 0.00021844 -247.3581361140 -1.24E-02
6 Broy./Diag. 0.10E+00 2.8 0.00000112 -247.3517378128 6.40E-03
*** SCF run converged in 6 steps ***
Electronic density on regular grids: -32.0000000191 -0.0000000191
Core density on regular grids: 31.9999999992 -0.0000000008
Total charge density on r-space grids: -0.0000000199
Total charge density g-space grids: -0.0000000199
Overlap energy of the core charge distribution: 0.00000000000004
Self energy of the core charge distribution: -401.20148163396010
Core Hamiltonian energy: 112.96196301195906
Hartree energy: 67.71694558460837
Exchange-correlation energy: -26.82916477541518
Total energy: -247.35173781280781
Integrated absolute spin density : 0.0000000003
*** WARNING in s_square_methods.F:98 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:100 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 -0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Fe 1 8.000001 8.000001 -0.000003 -0.000000
2 Fe 1 7.999999 7.999999 0.000003 0.000000
# Total charge and spin 16.000000 16.000000 -0.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 8.000 8.000 -0.000 -0.000
2 Fe 1 16.000 8.000 8.000 0.000 0.000
Total Charge -0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -247.352290035841179
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Fe 0.00000000 0.00000000 0.00000000
2 1 Fe 0.00000000 0.00000000 0.00000000
SUM OF ATOMIC FORCES 0.00000001 0.00000001 0.00000001 0.00000001
STRESS TENSOR [GPa]
X Y Z
X 26.38330199 0.00001629 0.00001629
Y 0.00001629 26.38330199 0.00001629
Z 0.00001629 0.00001629 26.38331858
1/3 Trace(stress tensor): 2.63833075E+01
Det(stress tensor) : 1.83648641E+04
EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
26.38328570 26.38329539 26.38334146
0.70711537 0.50164473 0.49833766
-0.70709819 0.50167066 0.49833592
-0.00001380 -0.70475465 0.70945111
==============================================================================
Stress Tensor Components (GPW/GAPW)
1/3 Trace Determinant
Kinetic Energy Stress 0.39533863 0.06178852
Basis Overlap Stress -0.28296346 -0.02265641
ES + XC Stress -133.26540762 ****************
vdW correction (ff) Stress 0.00000000 0.00000000
Local Pseudopotential/Core Stress -0.07357956 -0.00039836
Nonlocal Pseudopotential Stress -0.04929294 -0.00011977
Exact Exchange Stress -0.00000000 -0.00000000
Sum of Parts Stress -133.27590495 ****************
Total Stress 0.10521384 0.00116471
==============================================================================
-------- Informations at step = 2 ------------
Optimization Method = BFGS
Total Energy = -247.3522900358
Internal Pressure [bar] = 263833.0751769001
Real energy change = -0.0247784080
Predicted change in energy = -0.0336885646
Scaling factor = 0.9309877311
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 25.065
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.2362157111
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0214836478
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0107418192
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = 263733.0751769001
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 3
--------------------------
CELL| Volume [angstrom^3]: 19.078
CELL| Vector a [angstrom]: 2.672 0.000 0.000 |a| = 2.672
CELL| Vector b [angstrom]: -0.000 2.672 0.000 |b| = 2.672
CELL| Vector c [angstrom]: -0.000 -0.000 2.672 |c| = 2.672
CELL| Angle (b,c), alpha [degree]: 90.000
CELL| Angle (a,c), beta [degree]: 90.000
CELL| Angle (a,b), gamma [degree]: 90.000
CELL| Numerically orthorhombic: NO
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 49210 cutoff [a.u.] 175.00
count for grid 2: 21054 cutoff [a.u.] 58.33
count for grid 3: 8238 cutoff [a.u.] 19.44
count for grid 4: 4082 cutoff [a.u.] 6.48
total gridlevel count : 82584
PW_GRID| Information for grid number 13
PW_GRID| Grid distributed over 8 processors
PW_GRID| Real space group dimensions 8 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 175.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -16 15 Points: 32
PW_GRID| Bounds 2 -16 15 Points: 32
PW_GRID| Bounds 3 -16 15 Points: 32
PW_GRID| Volume element (a.u.^3) 0.3929E-02 Volume (a.u.^3) 128.7437
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 4096.0 4096 4096
PW_GRID| G-Rays 128.0 128 128
PW_GRID| Real Space Points 4096.0 4096 4096
PW_GRID| Information for grid number 14
PW_GRID| Number of the reference grid 13
PW_GRID| Grid distributed over 8 processors
PW_GRID| Real space group dimensions 8 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 58.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -9 8 Points: 18
PW_GRID| Bounds 2 -9 8 Points: 18
PW_GRID| Bounds 3 -9 8 Points: 18
PW_GRID| Volume element (a.u.^3) 0.2208E-01 Volume (a.u.^3) 128.7437
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 729.0 738 720
PW_GRID| G-Rays 40.5 41 40
PW_GRID| Real Space Points 729.0 972 648
PW_GRID| Information for grid number 15
PW_GRID| Number of the reference grid 13
PW_GRID| Grid distributed over 8 processors
PW_GRID| Real space group dimensions 8 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 19.4
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -6 5 Points: 12
PW_GRID| Bounds 2 -6 5 Points: 12
PW_GRID| Bounds 3 -6 5 Points: 12
PW_GRID| Volume element (a.u.^3) 0.7450E-01 Volume (a.u.^3) 128.7437
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 216.0 240 204
PW_GRID| G-Rays 18.0 20 17
PW_GRID| Real Space Points 216.0 288 144
PW_GRID| Information for grid number 16
PW_GRID| Number of the reference grid 13
PW_GRID| Grid distributed over 8 processors
PW_GRID| Real space group dimensions 2 4
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 6.5
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -3 2 Points: 6
PW_GRID| Bounds 2 -3 2 Points: 6
PW_GRID| Bounds 3 -3 2 Points: 6
PW_GRID| Volume element (a.u.^3) 0.5960 Volume (a.u.^3) 128.7437
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 27.0 30 24
PW_GRID| G-Rays 4.5 5 4
PW_GRID| Real Space Points 27.0 36 18
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 13
RS_GRID| Bounds 1 -16 15 Points: 32
RS_GRID| Bounds 2 -16 15 Points: 32
RS_GRID| Bounds 3 -16 15 Points: 32
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 14
RS_GRID| Bounds 1 -9 8 Points: 18
RS_GRID| Bounds 2 -9 8 Points: 18
RS_GRID| Bounds 3 -9 8 Points: 18
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 15
RS_GRID| Bounds 1 -6 5 Points: 12
RS_GRID| Bounds 2 -6 5 Points: 12
RS_GRID| Bounds 3 -6 5 Points: 12
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 16
RS_GRID| Bounds 1 -3 2 Points: 6
RS_GRID| Bounds 2 -3 2 Points: 6
RS_GRID| Bounds 3 -3 2 Points: 6
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
Spin 1
Number of electrons: 16
Number of occupied orbitals: 16
Number of molecular orbitals: 52
Spin 2
Number of electrons: 16
Number of occupied orbitals: 16
Number of molecular orbitals: 52
Number of orbital functions: 52
Number of independent orbital functions: 52
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 1
B(1) = 2.500000
B(2) = -2.000000
B(3) = 0.500000
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/Diag. 0.10E+00 1.3 0.01512055 -247.3533988910 -2.47E+02
2 Broy./Diag. 0.10E+00 2.8 0.00160303 -246.6001957209 7.53E-01
3 Broy./Diag. 0.10E+00 2.8 0.00792839 -246.9514034084 -3.51E-01
4 Broy./Diag. 0.10E+00 2.8 0.00001182 -247.3585573867 -4.07E-01
5 Broy./Diag. 0.10E+00 2.8 0.00009770 -247.3519226677 6.63E-03
6 Broy./Diag. 0.10E+00 2.8 0.00000106 -247.3551216149 -3.20E-03
*** SCF run converged in 6 steps ***
Electronic density on regular grids: -31.9999999863 0.0000000137
Core density on regular grids: 31.9999999992 -0.0000000008
Total charge density on r-space grids: 0.0000000128
Total charge density g-space grids: 0.0000000128
Overlap energy of the core charge distribution: 0.00000000000000
Self energy of the core charge distribution: -401.20148163396010
Core Hamiltonian energy: 112.67350269045455
Hartree energy: 67.90155581702079
Exchange-correlation energy: -26.72869848846143
Total energy: -247.35512161494620
Integrated absolute spin density : 0.0000000003
*** WARNING in s_square_methods.F:98 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:100 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Fe 1 8.000000 8.000000 0.000001 -0.000000
2 Fe 1 8.000000 8.000000 -0.000001 0.000000
# Total charge and spin 16.000000 16.000000 0.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 8.000 8.000 -0.000 0.000
2 Fe 1 16.000 8.000 8.000 0.000 -0.000
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -247.354868862388798
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Fe 0.00000000 0.00000000 0.00000000
2 1 Fe 0.00000000 0.00000000 0.00000000
SUM OF ATOMIC FORCES 0.00000000 0.00000000 0.00000000 0.00000000
STRESS TENSOR [GPa]
X Y Z
X -9.49111828 0.00001416 0.00001416
Y 0.00001416 -9.49111828 0.00001416
Z 0.00001416 0.00001416 -9.49110919
1/3 Trace(stress tensor): -9.49111525E+00
Det(stress tensor) : -8.54971702E+02
EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
-9.49113244 -9.49112684 -9.49108646
0.70711424 -0.46753136 0.53047514
-0.70709932 -0.46755658 0.53047280
-0.00001447 0.75020349 0.66120702
==============================================================================
Stress Tensor Components (GPW/GAPW)
1/3 Trace Determinant
Kinetic Energy Stress 0.35820413 0.04596124
Basis Overlap Stress -0.25981056 -0.01753761
ES + XC Stress -134.66041591 ****************
vdW correction (ff) Stress 0.00000000 0.00000000
Local Pseudopotential/Core Stress -0.05894855 -0.00020484
Nonlocal Pseudopotential Stress -0.04299085 -0.00007946
Exact Exchange Stress -0.00000000 -0.00000000
Sum of Parts Stress -134.66396173 ****************
Total Stress -0.04153228 -0.00007164
==============================================================================
-------- Informations at step = 3 ------------
Optimization Method = BFGS
Total Energy = -247.3548688624
Internal Pressure [bar] = -94911.1524654851
Real energy change = -0.0025788265
Predicted change in energy = -0.0049591261
Scaling factor = 0.9309877311
Step size = 0.1538885018
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 24.614
Convergence check :
Max. step size = 0.1538885018
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0769442313
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0082338169
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0041169072
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = -95011.1524654851
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 4
--------------------------
CELL| Volume [angstrom^3]: 18.599
CELL| Vector a [angstrom]: 2.649 0.000 0.000 |a| = 2.649
CELL| Vector b [angstrom]: -0.000 2.649 0.000 |b| = 2.649
CELL| Vector c [angstrom]: -0.000 -0.000 2.649 |c| = 2.649
CELL| Angle (b,c), alpha [degree]: 90.000
CELL| Angle (a,c), beta [degree]: 90.000
CELL| Angle (a,b), gamma [degree]: 90.000
CELL| Numerically orthorhombic: NO
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 49114 cutoff [a.u.] 175.00
count for grid 2: 20678 cutoff [a.u.] 58.33
count for grid 3: 8070 cutoff [a.u.] 19.44
count for grid 4: 3962 cutoff [a.u.] 6.48
total gridlevel count : 81824
PW_GRID| Information for grid number 17
PW_GRID| Grid distributed over 8 processors
PW_GRID| Real space group dimensions 8 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 175.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -15 14 Points: 30
PW_GRID| Bounds 2 -15 14 Points: 30
PW_GRID| Bounds 3 -15 14 Points: 30
PW_GRID| Volume element (a.u.^3) 0.4649E-02 Volume (a.u.^3) 125.5098
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 3375.0 3390 3360
PW_GRID| G-Rays 112.5 113 112
PW_GRID| Real Space Points 3375.0 3600 2700
PW_GRID| Information for grid number 18
PW_GRID| Number of the reference grid 17
PW_GRID| Grid distributed over 8 processors
PW_GRID| Real space group dimensions 8 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 58.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -9 8 Points: 18
PW_GRID| Bounds 2 -9 8 Points: 18
PW_GRID| Bounds 3 -9 8 Points: 18
PW_GRID| Volume element (a.u.^3) 0.2152E-01 Volume (a.u.^3) 125.5098
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 729.0 738 720
PW_GRID| G-Rays 40.5 41 40
PW_GRID| Real Space Points 729.0 972 648
PW_GRID| Information for grid number 19
PW_GRID| Number of the reference grid 17
PW_GRID| Grid distributed over 8 processors
PW_GRID| Real space group dimensions 8 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 19.4
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -4 4 Points: 9
PW_GRID| Bounds 2 -4 4 Points: 9
PW_GRID| Bounds 3 -4 4 Points: 9
PW_GRID| Volume element (a.u.^3) 0.1722 Volume (a.u.^3) 125.5098
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 91.1 117 72
PW_GRID| G-Rays 10.1 13 8
PW_GRID| Real Space Points 91.1 162 81
PW_GRID| Information for grid number 20
PW_GRID| Number of the reference grid 17
PW_GRID| Grid distributed over 8 processors
PW_GRID| Real space group dimensions 2 4
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 6.5
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -3 2 Points: 6
PW_GRID| Bounds 2 -3 2 Points: 6
PW_GRID| Bounds 3 -3 2 Points: 6
PW_GRID| Volume element (a.u.^3) 0.5811 Volume (a.u.^3) 125.5098
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 27.0 30 24
PW_GRID| G-Rays 4.5 5 4
PW_GRID| Real Space Points 27.0 36 18
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 17
RS_GRID| Bounds 1 -15 14 Points: 30
RS_GRID| Bounds 2 -15 14 Points: 30
RS_GRID| Bounds 3 -15 14 Points: 30
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 18
RS_GRID| Bounds 1 -9 8 Points: 18
RS_GRID| Bounds 2 -9 8 Points: 18
RS_GRID| Bounds 3 -9 8 Points: 18
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 19
RS_GRID| Bounds 1 -4 4 Points: 9
RS_GRID| Bounds 2 -4 4 Points: 9
RS_GRID| Bounds 3 -4 4 Points: 9
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 20
RS_GRID| Bounds 1 -3 2 Points: 6
RS_GRID| Bounds 2 -3 2 Points: 6
RS_GRID| Bounds 3 -3 2 Points: 6
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
Spin 1
Number of electrons: 16
Number of occupied orbitals: 16
Number of molecular orbitals: 52
Spin 2
Number of electrons: 16
Number of occupied orbitals: 16
Number of molecular orbitals: 52
Number of orbital functions: 52
Number of independent orbital functions: 52
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
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/Diag. 0.10E+00 1.2 0.00374698 -247.3555244477 -2.47E+02
2 Broy./Diag. 0.10E+00 2.5 0.00036040 -247.5403639543 -1.85E-01
3 Broy./Diag. 0.10E+00 2.5 0.00177644 -247.4540990724 8.63E-02
4 Broy./Diag. 0.10E+00 2.5 0.00000583 -247.3548298531 9.93E-02
*** SCF run converged in 4 steps ***
Electronic density on regular grids: -32.0000000719 -0.0000000719
Core density on regular grids: 31.9999999991 -0.0000000009
Total charge density on r-space grids: -0.0000000729
Total charge density g-space grids: -0.0000000729
Overlap energy of the core charge distribution: 0.00000000000001
Self energy of the core charge distribution: -401.20148163396010
Core Hamiltonian energy: 112.74585815410896
Hartree energy: 67.85620288145665
Exchange-correlation energy: -26.75540925466851
Total energy: -247.35482985306302
Integrated absolute spin density : 0.0000000003
*** WARNING in s_square_methods.F:98 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:100 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Fe 1 8.000000 8.000000 -0.000001 -0.000000
2 Fe 1 8.000000 8.000000 0.000001 0.000000
# Total charge and spin 16.000000 16.000000 0.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 8.000 8.000 -0.000 0.000
2 Fe 1 16.000 8.000 8.000 0.000 -0.000
Total Charge -0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -247.355619661790513
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Fe 0.00000000 0.00000000 0.00000000
2 1 Fe 0.00000000 0.00000000 0.00000000
SUM OF ATOMIC FORCES 0.00000000 0.00000000 0.00000000 0.00000001
STRESS TENSOR [GPa]
X Y Z
X -0.73860115 0.00001361 0.00001361
Y 0.00001361 -0.73860115 0.00001361
Z 0.00001361 0.00001361 -0.73859548
1/3 Trace(stress tensor): -7.38599258E-01
Det(stress tensor) : -4.02927214E-01
EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
-0.73861476 -0.73861116 -0.73857186
0.70714180 -0.44661100 0.54816884
-0.70707175 -0.44671706 0.54817279
-0.00005637 0.77523060 0.63167833
==============================================================================
Stress Tensor Components (GPW/GAPW)
1/3 Trace Determinant
Kinetic Energy Stress 0.36933664 0.05038105
Basis Overlap Stress -0.26719046 -0.01907493
ES + XC Stress -134.29518335 ****************
vdW correction (ff) Stress 0.00000000 0.00000000
Local Pseudopotential/Core Stress -0.06267050 -0.00024614
Nonlocal Pseudopotential Stress -0.04479175 -0.00008987
Exact Exchange Stress -0.00000000 -0.00000000
Sum of Parts Stress -134.30049942 ****************
Total Stress -0.00315086 -0.00000003
==============================================================================
-------- Informations at step = 4 ------------
Optimization Method = BFGS
Total Energy = -247.3556196618
Internal Pressure [bar] = -7385.9925793640
Real energy change = -0.0007507994
Predicted change in energy = -0.0005266085
Scaling factor = 0.9309877311
Step size = 0.0426378796
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 18.034
Convergence check :
Max. step size = 0.0426378796
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0213189375
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0006378394
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0003189189
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = -7485.9925793640
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 5
--------------------------
CELL| Volume [angstrom^3]: 18.559
CELL| Vector a [angstrom]: 2.648 0.000 0.000 |a| = 2.648
CELL| Vector b [angstrom]: -0.000 2.648 0.000 |b| = 2.648
CELL| Vector c [angstrom]: -0.000 -0.000 2.648 |c| = 2.648
CELL| Angle (b,c), alpha [degree]: 90.000
CELL| Angle (a,c), beta [degree]: 90.000
CELL| Angle (a,b), gamma [degree]: 90.000
CELL| Numerically orthorhombic: NO
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 49114 cutoff [a.u.] 175.00
count for grid 2: 20822 cutoff [a.u.] 58.33
count for grid 3: 8238 cutoff [a.u.] 19.44
count for grid 4: 3962 cutoff [a.u.] 6.48
total gridlevel count : 82136
PW_GRID| Information for grid number 21
PW_GRID| Grid distributed over 8 processors
PW_GRID| Real space group dimensions 8 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 175.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -15 14 Points: 30
PW_GRID| Bounds 2 -15 14 Points: 30
PW_GRID| Bounds 3 -15 14 Points: 30
PW_GRID| Volume element (a.u.^3) 0.4639E-02 Volume (a.u.^3) 125.2408
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 3375.0 3390 3360
PW_GRID| G-Rays 112.5 113 112
PW_GRID| Real Space Points 3375.0 3600 2700
PW_GRID| Information for grid number 22
PW_GRID| Number of the reference grid 21
PW_GRID| Grid distributed over 8 processors
PW_GRID| Real space group dimensions 8 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 58.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -9 8 Points: 18
PW_GRID| Bounds 2 -9 8 Points: 18
PW_GRID| Bounds 3 -9 8 Points: 18
PW_GRID| Volume element (a.u.^3) 0.2147E-01 Volume (a.u.^3) 125.2408
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 729.0 738 720
PW_GRID| G-Rays 40.5 41 40
PW_GRID| Real Space Points 729.0 972 648
PW_GRID| Information for grid number 23
PW_GRID| Number of the reference grid 21
PW_GRID| Grid distributed over 8 processors
PW_GRID| Real space group dimensions 8 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 19.4
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -4 4 Points: 9
PW_GRID| Bounds 2 -4 4 Points: 9
PW_GRID| Bounds 3 -4 4 Points: 9
PW_GRID| Volume element (a.u.^3) 0.1718 Volume (a.u.^3) 125.2408
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 91.1 117 72
PW_GRID| G-Rays 10.1 13 8
PW_GRID| Real Space Points 91.1 162 81
PW_GRID| Information for grid number 24
PW_GRID| Number of the reference grid 21
PW_GRID| Grid distributed over 8 processors
PW_GRID| Real space group dimensions 2 4
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 6.5
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -3 2 Points: 6
PW_GRID| Bounds 2 -3 2 Points: 6
PW_GRID| Bounds 3 -3 2 Points: 6
PW_GRID| Volume element (a.u.^3) 0.5798 Volume (a.u.^3) 125.2408
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 27.0 30 24
PW_GRID| G-Rays 4.5 5 4
PW_GRID| Real Space Points 27.0 36 18
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 21
RS_GRID| Bounds 1 -15 14 Points: 30
RS_GRID| Bounds 2 -15 14 Points: 30
RS_GRID| Bounds 3 -15 14 Points: 30
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 22
RS_GRID| Bounds 1 -9 8 Points: 18
RS_GRID| Bounds 2 -9 8 Points: 18
RS_GRID| Bounds 3 -9 8 Points: 18
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 23
RS_GRID| Bounds 1 -4 4 Points: 9
RS_GRID| Bounds 2 -4 4 Points: 9
RS_GRID| Bounds 3 -4 4 Points: 9
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 24
RS_GRID| Bounds 1 -3 2 Points: 6
RS_GRID| Bounds 2 -3 2 Points: 6
RS_GRID| Bounds 3 -3 2 Points: 6
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
Spin 1
Number of electrons: 16
Number of occupied orbitals: 16
Number of molecular orbitals: 52
Spin 2
Number of electrons: 16
Number of occupied orbitals: 16
Number of molecular orbitals: 52
Number of orbital functions: 52
Number of independent orbital functions: 52
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
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 Broy./Diag. 0.10E+00 1.2 0.00028735 -247.3556224239 -2.47E+02
2 Broy./Diag. 0.10E+00 2.5 0.00002958 -247.3700447256 -1.44E-02
3 Broy./Diag. 0.10E+00 2.5 0.00013116 -247.3635807497 6.46E-03
4 Broy./Diag. 0.10E+00 2.5 0.00000858 -247.3559904795 7.59E-03
*** SCF run converged in 4 steps ***
Electronic density on regular grids: -32.0000000686 -0.0000000686
Core density on regular grids: 31.9999999991 -0.0000000009
Total charge density on r-space grids: -0.0000000695
Total charge density g-space grids: -0.0000000695
Overlap energy of the core charge distribution: 0.00000000000001
Self energy of the core charge distribution: -401.20148163396010
Core Hamiltonian energy: 112.75270717636619
Hartree energy: 67.85031376041218
Exchange-correlation energy: -26.75752978229185
Total energy: -247.35599047947358
Integrated absolute spin density : 0.0000000003
*** WARNING in s_square_methods.F:98 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:100 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 -0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Fe 1 8.000002 8.000002 -0.000003 -0.000000
2 Fe 1 7.999998 7.999998 0.000003 0.000000
# Total charge and spin 16.000000 16.000000 -0.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 8.000 8.000 -0.000 -0.000
2 Fe 1 16.000 8.000 8.000 0.000 0.000
Total Charge -0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -247.355623096373193
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Fe 0.00000000 0.00000000 0.00000000
2 1 Fe 0.00000000 0.00000000 0.00000000
SUM OF ATOMIC FORCES 0.00000000 0.00000000 0.00000000 0.00000001
STRESS TENSOR [GPa]
X Y Z
X -0.00387912 0.00001252 0.00001252
Y 0.00001252 -0.00387912 0.00001252
Z 0.00001252 0.00001252 -0.00387374
1/3 Trace(stress tensor): -3.87733019E-03
Det(stress tensor) : -5.82887139E-08
EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
-0.00389164 -0.00388823 -0.00385212
0.70714628 -0.44781320 0.54718140
-0.70706728 -0.44793152 0.54718663
-0.00006240 0.77383505 0.63338717
==============================================================================
Stress Tensor Components (GPW/GAPW)
1/3 Trace Determinant
Kinetic Energy Stress 0.37023964 0.05075148
Basis Overlap Stress -0.26781427 -0.01920884
ES + XC Stress -134.26239023 ****************
vdW correction (ff) Stress 0.00000000 0.00000000
Local Pseudopotential/Core Stress -0.06299413 -0.00024998
Nonlocal Pseudopotential Stress -0.04494262 -0.00009078
Exact Exchange Stress -0.00000000 -0.00000000
Sum of Parts Stress -134.26790161 ****************
Total Stress -0.00001651 -0.00000000
==============================================================================
-------- Informations at step = 5 ------------
Optimization Method = BFGS
Total Energy = -247.3556230964
Internal Pressure [bar] = -38.7733019070
Real energy change = -0.0000034346
Predicted change in energy = -0.0000034255
Scaling factor = 0.9309877311
Step size = 0.0035803244
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 17.946
Convergence check :
Max. step size = 0.0035803244
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0017901615
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0000118087
Conv. limit for gradients = 0.0004500000
Conv. in gradients = YES
RMS gradient = 0.0000059036
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
Pressure Deviation [bar] = -138.7733019070
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 6
--------------------------
CELL| Volume [angstrom^3]: 18.558
CELL| Vector a [angstrom]: 2.648 0.000 0.000 |a| = 2.648
CELL| Vector b [angstrom]: -0.000 2.648 0.000 |b| = 2.648
CELL| Vector c [angstrom]: -0.000 -0.000 2.648 |c| = 2.648
CELL| Angle (b,c), alpha [degree]: 90.000
CELL| Angle (a,c), beta [degree]: 90.000
CELL| Angle (a,b), gamma [degree]: 90.000
CELL| Numerically orthorhombic: NO
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 49114 cutoff [a.u.] 175.00
count for grid 2: 20822 cutoff [a.u.] 58.33
count for grid 3: 8238 cutoff [a.u.] 19.44
count for grid 4: 3962 cutoff [a.u.] 6.48
total gridlevel count : 82136
PW_GRID| Information for grid number 25
PW_GRID| Grid distributed over 8 processors
PW_GRID| Real space group dimensions 8 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 175.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -15 14 Points: 30
PW_GRID| Bounds 2 -15 14 Points: 30
PW_GRID| Bounds 3 -15 14 Points: 30
PW_GRID| Volume element (a.u.^3) 0.4638E-02 Volume (a.u.^3) 125.2357
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 3375.0 3390 3360
PW_GRID| G-Rays 112.5 113 112
PW_GRID| Real Space Points 3375.0 3600 2700
PW_GRID| Information for grid number 26
PW_GRID| Number of the reference grid 25
PW_GRID| Grid distributed over 8 processors
PW_GRID| Real space group dimensions 8 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 58.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -9 8 Points: 18
PW_GRID| Bounds 2 -9 8 Points: 18
PW_GRID| Bounds 3 -9 8 Points: 18
PW_GRID| Volume element (a.u.^3) 0.2147E-01 Volume (a.u.^3) 125.2357
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 729.0 738 720
PW_GRID| G-Rays 40.5 41 40
PW_GRID| Real Space Points 729.0 972 648
PW_GRID| Information for grid number 27
PW_GRID| Number of the reference grid 25
PW_GRID| Grid distributed over 8 processors
PW_GRID| Real space group dimensions 8 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 19.4
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -4 4 Points: 9
PW_GRID| Bounds 2 -4 4 Points: 9
PW_GRID| Bounds 3 -4 4 Points: 9
PW_GRID| Volume element (a.u.^3) 0.1718 Volume (a.u.^3) 125.2357
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 91.1 117 72
PW_GRID| G-Rays 10.1 13 8
PW_GRID| Real Space Points 91.1 162 81
PW_GRID| Information for grid number 28
PW_GRID| Number of the reference grid 25
PW_GRID| Grid distributed over 8 processors
PW_GRID| Real space group dimensions 2 4
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 6.5
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -3 2 Points: 6
PW_GRID| Bounds 2 -3 2 Points: 6
PW_GRID| Bounds 3 -3 2 Points: 6
PW_GRID| Volume element (a.u.^3) 0.5798 Volume (a.u.^3) 125.2357
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 27.0 30 24
PW_GRID| G-Rays 4.5 5 4
PW_GRID| Real Space Points 27.0 36 18
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 25
RS_GRID| Bounds 1 -15 14 Points: 30
RS_GRID| Bounds 2 -15 14 Points: 30
RS_GRID| Bounds 3 -15 14 Points: 30
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 26
RS_GRID| Bounds 1 -9 8 Points: 18
RS_GRID| Bounds 2 -9 8 Points: 18
RS_GRID| Bounds 3 -9 8 Points: 18
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 27
RS_GRID| Bounds 1 -4 4 Points: 9
RS_GRID| Bounds 2 -4 4 Points: 9
RS_GRID| Bounds 3 -4 4 Points: 9
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 28
RS_GRID| Bounds 1 -3 2 Points: 6
RS_GRID| Bounds 2 -3 2 Points: 6
RS_GRID| Bounds 3 -3 2 Points: 6
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
Spin 1
Number of electrons: 16
Number of occupied orbitals: 16
Number of molecular orbitals: 52
Spin 2
Number of electrons: 16
Number of occupied orbitals: 16
Number of molecular orbitals: 52
Number of orbital functions: 52
Number of independent orbital functions: 52
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
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 Broy./Diag. 0.10E+00 1.2 0.00000323 -247.3556230957 -2.47E+02
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -32.0000000685 -0.0000000685
Core density on regular grids: 31.9999999991 -0.0000000009
Total charge density on r-space grids: -0.0000000694
Total charge density g-space grids: -0.0000000694
Overlap energy of the core charge distribution: 0.00000000000001
Self energy of the core charge distribution: -401.20148163396010
Core Hamiltonian energy: 112.75339225525246
Hartree energy: 67.85003868868318
Exchange-correlation energy: -26.75757240569178
Total energy: -247.35562309571625
Integrated absolute spin density : 0.0000000003
*** WARNING in s_square_methods.F:98 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:100 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 -0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Fe 1 8.000003 8.000003 -0.000006 -0.000000
2 Fe 1 7.999997 7.999997 0.000006 0.000000
# Total charge and spin 16.000000 16.000000 -0.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 8.000 8.000 -0.000 -0.000
2 Fe 1 16.000 8.000 8.000 0.000 0.000
Total Charge -0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -247.355623095854810
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 Fe 0.00000000 0.00000000 0.00000000
2 1 Fe 0.00000000 0.00000000 0.00000000
SUM OF ATOMIC FORCES 0.00000000 0.00000000 0.00000000 0.00000000
STRESS TENSOR [GPa]
X Y Z
X 0.01065615 0.00001155 0.00001155
Y 0.00001155 0.01065615 0.00001155
Z 0.00001155 0.00001155 0.01066119
1/3 Trace(stress tensor): 1.06578293E-02
Det(stress tensor) : 1.21061128E-06
EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
0.01064460 0.01064779 0.01068109
0.70714565 -0.44840773 0.54669511
-0.70706791 -0.44852415 0.54670016
-0.00006138 0.77314720 0.63422661
==============================================================================
Stress Tensor Components (GPW/GAPW)
1/3 Trace Determinant
Kinetic Energy Stress 0.37025483 0.05075773
Basis Overlap Stress -0.26783773 -0.01921389
ES + XC Stress -134.26188549 ****************
vdW correction (ff) Stress 0.00000000 0.00000000
Local Pseudopotential/Core Stress -0.06300296 -0.00025008
Nonlocal Pseudopotential Stress -0.04494446 -0.00009079
Exact Exchange Stress -0.00000000 -0.00000000
Sum of Parts Stress -134.26741582 ****************
Total Stress 0.00004537 0.00000000
==============================================================================
-------- Informations at step = 6 ------------
Optimization Method = BFGS
Total Energy = -247.3556230959
Internal Pressure [bar] = 106.5782925861
Real energy change = 0.0000000005
Predicted change in energy = -0.0000000012
Scaling factor = 0.9309877311
Step size = 0.0000675277
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 10.415
Convergence check :
Max. step size = 0.0000675277
Conv. limit for step size = 0.0030000000
Convergence in step size = YES
RMS step size = 0.0000337631
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = YES
Max. gradient = 0.0000005625
Conv. limit for gradients = 0.0004500000
Conv. in gradients = YES
RMS gradient = 0.0000002799
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
Pressure Deviation [bar] = 6.5782925861
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = YES
---------------------------------------------------
*******************************************************************************
*** GEOMETRY OPTIMIZATION COMPLETED ***
*******************************************************************************
Reevaluating energy at the minimum
CELL| Volume [angstrom^3]: 18.558
CELL| Vector a [angstrom]: 2.648 0.000 0.000 |a| = 2.648
CELL| Vector b [angstrom]: -0.000 2.648 0.000 |b| = 2.648
CELL| Vector c [angstrom]: -0.000 -0.000 2.648 |c| = 2.648
CELL| Angle (b,c), alpha [degree]: 90.000
CELL| Angle (a,c), beta [degree]: 90.000
CELL| Angle (a,b), gamma [degree]: 90.000
CELL| Numerically orthorhombic: NO
Spin 1
Number of electrons: 16
Number of occupied orbitals: 16
Number of molecular orbitals: 52
Spin 2
Number of electrons: 16
Number of occupied orbitals: 16
Number of molecular orbitals: 52
Number of orbital functions: 52
Number of independent orbital functions: 52
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
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 Broy./Diag. 0.10E+00 1.2 0.00001084 -247.3556230959 -2.47E+02
2 Broy./Diag. 0.10E+00 2.5 0.00001113 -247.3553524925 2.71E-04
3 Broy./Diag. 0.10E+00 2.5 0.00000109 -247.3553968966 -4.44E-05
*** SCF run converged in 3 steps ***
Electronic density on regular grids: -32.0000000685 -0.0000000685
Core density on regular grids: 31.9999999991 -0.0000000009
Total charge density on r-space grids: -0.0000000694
Total charge density g-space grids: -0.0000000694
Overlap energy of the core charge distribution: 0.00000000000001
Self energy of the core charge distribution: -401.20148163396010
Core Hamiltonian energy: 112.75346203038607
Hartree energy: 67.85017259878731
Exchange-correlation energy: -26.75754989183602
Total energy: -247.35539689662275
Integrated absolute spin density : 0.0000000003
*** WARNING in s_square_methods.F:98 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:100 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Fe 1 8.000002 8.000002 -0.000004 -0.000000
2 Fe 1 7.999998 7.999998 0.000004 0.000000
# Total charge and spin 16.000000 16.000000 0.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 8.000 8.000 -0.000 -0.000
2 Fe 1 16.000 8.000 8.000 0.000 0.000
Total Charge -0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -247.355396896622750
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 26 x 20 x 26 4759040 0.0% 100.0% 0.0%
flops 26 x 32 x 26 7614464 0.0% 100.0% 0.0%
flops 26 x 26 x 20 10545600 0.0% 100.0% 0.0%
flops 26 x 26 x 32 16872960 0.0% 100.0% 0.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 39.792064E+06 0.0% 100.0% 0.0%
flops max/rank 23.038080E+06 0.0% 100.0% 0.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 1132 0.0% 100.0% 0.0%
number of processed stacks 696 0.0% 100.0% 0.0%
average stack size 0.0 1.6 0.0
marketing flops 23.622144E+06
-------------------------------------------------------------------------------
# multiplications 174
max memory usage/rank 83.156992E+06
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 6960
MPI messages size (bytes):
total size 15.055872E+06
min size 0.000000E+00
max size 13.312000E+03
average size 2.163200E+03
MPI breakdown and total messages size (bytes):
size <= 128 5220 0
128 < size <= 8192 696 3763968
8192 < size <= 32768 1044 11291904
32768 < size <= 131072 0 0
131072 < size <= 4194304 0 0
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
*** WARNING in dbcsr_mm.F:295 :: Using a non-square number of MPI ranks ***
*** might lead to poor performance. Used ranks: 8 Suggested: 9 16 ***
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 155
MP_Bcast 5 12.
MP_Allreduce 1043 8.
MP_Alltoall 4324 3507.
MP_Wait 6960
MP_ISend 2696 2596.
MP_IRecv 2696 1004.
MP_Memory 13636
-------------------------------------------------------------------------------
MEMORY| Estimated peak process memory [MiB] 80
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 50612 cutoff [a.u.] 175.00
count for grid 2: 22956 cutoff [a.u.] 58.33
count for grid 3: 10076 cutoff [a.u.] 19.44
count for grid 4: 5364 cutoff [a.u.] 6.48
total gridlevel count : 89008
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 28
MP_Bcast 210 876475.
MP_Allreduce 1443 120.
MP_Sync 28
MP_Alltoall 2141 189944.
MP_ISendRecv 6825 13091.
MP_Wait 6825
MP_Recv 66 4012.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- R E F E R E N C E S -
- -
-------------------------------------------------------------------------------
CP2K version 7.1, the CP2K developers group (2019).
CP2K is freely available from https://www.cp2k.org/ .
Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost.
Electronic Structure Calculations on Graphics Processing Units, John
Wiley & Sons, Ltd, 173-190 (2016).
GPU-Accelerated Sparse Matrix-Matrix Multiplication for
Linear Scaling Density Functional Theory.
https://dx.doi.org/10.1002/9781118670712.ch8
Borstnik, U; VandeVondele, J; Weber, V; Hutter, J.
PARALLEL COMPUTING, 40 (5-6), 47-58 (2014).
Sparse matrix multiplication: The distributed block-compressed sparse
row library.
https://dx.doi.org/10.1016/j.parco.2014.03.012
Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J.
WIREs Comput Mol Sci., 4 (1), 15-25 (2014).
CP2K: atomistic simulations of condensed matter systems.
https://dx.doi.org/10.1002/wcms.1159
Marek, A; Blum, V; Johanni, R; Havu, V; Lang, B; Auckenthaler, T;
Heinecke, A; Bungartz, H; Lederer, H.
Journal of Physics: Condensed Matter, 26 (21), (2014).
The ELPA library: scalable parallel eigenvalue solutions for
electronic structure
theory and computational science.
https://dx.doi.org/10.1088/0953-8984/26/21/213201
VandeVondele, J; Hutter, J.
JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007).
Gaussian basis sets for accurate calculations on molecular systems in
gas and condensed phases.
https://dx.doi.org/10.1063/1.2770708
Krack, M.
THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005).
Pseudopotentials for H to Kr optimized for gradient-corrected
exchange-correlation functionals.
https://dx.doi.org/10.1007/s00214-005-0655-y
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Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005).
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mixed Gaussian and plane waves approach.
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-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.003 0.006 153.027 153.028
cp_cell_opt 1 2.0 0.034 0.034 152.971 152.973
geoopt_bfgs 1 3.0 0.010 0.011 152.937 152.938
cp_eval_at 8 4.0 0.004 0.007 152.637 152.639
qs_forces 7 5.0 0.001 0.001 143.281 143.282
qs_energies 8 5.9 0.001 0.001 114.158 114.160
scf_env_do_scf 8 6.9 0.000 0.000 100.747 100.749
scf_env_do_scf_inner_loop 51 7.9 0.002 0.004 100.747 100.748
rebuild_ks_matrix 58 9.6 0.000 0.000 46.310 77.639
qs_ks_build_kohn_sham_matrix 58 10.6 0.005 0.005 46.309 77.639
sum_up_and_integrate 58 11.6 0.001 0.002 45.823 77.151
integrate_v_rspace 116 12.6 14.355 77.008 45.822 77.150
rs_pw_transfer 975 13.2 0.006 0.007 51.690 63.534
mp_waitall_1 13785 15.4 51.607 63.453 51.607 63.453
rs_pw_transfer_RS2PW_180 134 12.9 0.019 0.031 51.596 63.446
qs_rho_update_rho 59 9.1 0.000 0.000 60.075 60.075
calculate_rho_elec 118 10.1 11.149 59.872 60.074 60.075
density_rs2pw 118 11.1 0.003 0.003 48.918 60.062
qs_ks_update_qs_env 51 8.9 0.000 0.000 29.845 49.909
pw_transfer 2134 13.3 0.036 0.039 31.757 38.939
fft_wrap_pw1pw2 2018 14.3 0.006 0.007 31.720 38.902
fft_wrap_pw1pw2_180 1316 15.3 0.018 0.019 31.666 38.849
fft3d_ps 2018 16.3 0.135 0.142 31.640 38.823
mp_alltoall_z22v 2018 18.3 31.474 38.661 31.474 38.661
potential_pw2rs 116 13.6 0.002 0.003 31.460 38.637
yz_to_x 884 17.0 0.008 0.008 31.418 38.603
qs_ks_update_qs_env_forces 7 6.0 0.000 0.000 16.468 27.733
qs_scf_new_mos 51 8.9 0.001 0.001 20.318 24.926
copy_dbcsr_to_fm 154 10.1 0.002 0.002 20.132 24.742
dbcsr_desymmetrize_deep 154 11.1 0.003 0.003 20.084 24.693
mp_alltoall_i22 612 12.9 20.079 24.691 20.079 24.691
mp_sum_dm 241 7.6 11.422 14.009 11.422 14.009
mp_sum_d 1242 8.2 8.620 10.789 8.620 10.789
calculate_ecore_overlap 15 7.0 0.000 0.000 8.601 10.769
build_core_hamiltonian_matrix_ 7 6.0 0.000 0.000 2.146 10.643
init_scf_run 8 6.9 0.000 0.001 9.695 9.695
scf_env_initial_rho_setup 8 7.9 0.000 0.000 9.687 9.687
wfi_extrapolate 8 8.9 0.001 0.002 9.204 9.205
build_core_ppl_forces 7 7.0 0.848 4.514 0.849 4.515
qs_energies_init_hamiltonians 8 6.9 0.000 0.000 3.628 3.629
qs_env_update_s_mstruct 8 7.9 0.000 0.000 2.829 3.500
calculate_rho_core 8 8.9 0.001 0.001 2.804 3.499
build_core_hamiltonian_matrix 8 7.9 0.000 0.000 0.694 3.487
build_core_ppnl_forces 7 7.0 0.783 3.377 0.783 3.378
-------------------------------------------------------------------------------
The number of warnings for this run is : 20
-------------------------------------------------------------------------------
**** **** ****** ** PROGRAM ENDED AT 2021-05-17 23:43:17.701
***** ** *** *** ** PROGRAM RAN ON cpu38
** **** ****** PROGRAM RAN BY cqian
***** ** ** ** ** PROGRAM PROCESS ID 2765
**** ** ******* ** PROGRAM STOPPED IN /home/cqian/WORK/06-DP/cp2k-test/ENCU
T-test/600/opt
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