[CP2K-user] [CP2K:19692] Excited state forces
Leili Rassouli
rassouli.leili at gmail.com
Tue Jan 2 21:25:52 UTC 2024
Dear CP2K community,
I am doing the geometry optimization of the first excited state, and I find
myself encountering challenges with the default excited state force
convergence settings.
Is there a method to specify the force convergence value and the maximum
number of iterations for excited state forces? It appears that the default
is set to E-10, but I am interested in increasing it to E-7.
During my calculations, the job seems to exhibit erratic behavior in the
excited state forces calculation after a certain number of steps. To
illustrate, I have attached an output and input file. In step 9, the
excited state forces do not converge, displaying an unusual pattern.
I am wondering if there is a way to add a specific section in the input
file to have better control over these behaviors. Any insights or
suggestions you can provide would be highly appreciated.
Thank you for your time and assistance.
Best regards,
Lili
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*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
12 cp_fm_cholesky_decompose
11 make_basis_sm
10 reorthogonalize_vectors
9 wfi_extrapolate
8 scf_env_initial_rho_setup
7 init_scf_run
6 qs_energies
5 qs_forces
4 cp_eval_at
3 geoopt_bfgs
2 cp_geo_opt
1 CP2K
4
DBCSR| OMP: Current number of threads 1
DBCSR| OMP: Max number of threads 1
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00
**** **** ****** ** PROGRAM STARTED AT 2023-12-15 18:01:39.163
***** ** *** *** ** PROGRAM STARTED ON cpn-q09-36-01.compute.cbls.ccr
** **** ****** PROGRAM STARTED BY lilirass
***** ** ** ** ** PROGRAM PROCESS ID 69428
**** ** ******* ** PROGRAM STARTED IN /panfs/panfs.cbls.ccr.buffalo.edu/scr
atch/grp-mdupuis2/Ex7/4-Fe86/1-Fe86-0
.07/opt/2-E-6
CP2K| version string: CP2K version 2022.1
CP2K| source code revision number: git:2caeb6f
CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel mpi3 scalapack quip plume
CP2K| d2 spglib mkl
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Sat Oct 1 09:57:29 EDT 2022
CP2K| Program compiled on cpn-k07-04-02.compute.cbls.ccr.buffalo.edu
CP2K| Program compiled for local
CP2K| Data directory path /projects/academic/cyberwksp21/Software/cp2k-gnu/c
CP2K| Input file name Fe2O3_geo.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name /projects/academic/mdupuis2/lili/CP2K/Da
GLOBAL| Potential file name /projects/academic/mdupuis2/lili/CP2K/Da
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name manipulated_Ex7_Fe86_0.07.xyz
GLOBAL| Method name CP2K
GLOBAL| Project name Fe2O3_geo
GLOBAL| Run type GEO_OPT
GLOBAL| FFT library FFTW3
GLOBAL| Diagonalization library ELPA
GLOBAL| Minimum number of eigenvectors for ELPA usage 16
GLOBAL| Orthonormality check for eigenvectors DISABLED
GLOBAL| Matrix multiplication library ScaLAPACK
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths T
GLOBAL| Grid backend AUTO
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 4
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) default
GLOBAL| CPU model name Intel(R) Xeon(R) Gold 6230 CPU @ 2.10GHz
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 790836104 790836104 790836104 790836104
MEMORY| MemFree 488410992 488410992 488410992 488410992
MEMORY| Buffers 2264 2264 2264 2264
MEMORY| Cached 277042532 277042532 277042532 277042532
MEMORY| Slab 1645900 1645900 1645900 1645900
MEMORY| SReclaimable 1338372 1338372 1338372 1338372
MEMORY| MemLikelyFree 766794160 766794160 766794160 766794160
*** Fundamental physical constants (SI units) ***
*** Literature: B. J. Mohr and B. N. Taylor,
*** CODATA recommended values of the fundamental physical
*** constants: 2006, Web Version 5.1
*** http://physics.nist.gov/constants
Speed of light in vacuum [m/s] 2.99792458000000E+08
Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
Planck constant (h) [J*s] 6.62606896000000E-34
Planck constant (h-bar) [J*s] 1.05457162825177E-34
Elementary charge [C] 1.60217648700000E-19
Electron mass [kg] 9.10938215000000E-31
Electron g factor [ ] -2.00231930436220E+00
Proton mass [kg] 1.67262163700000E-27
Fine-structure constant 7.29735253760000E-03
Rydberg constant [1/m] 1.09737315685270E+07
Avogadro constant [1/mol] 6.02214179000000E+23
Boltzmann constant [J/K] 1.38065040000000E-23
Atomic mass unit [kg] 1.66053878200000E-27
Bohr radius [m] 5.29177208590000E-11
*** Conversion factors ***
[u] -> [a.u.] 1.82288848426455E+03
[Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
[a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
[a.u.] -> [s] 2.41888432650478E-17
[a.u.] -> [fs] 2.41888432650478E-02
[a.u.] -> [J] 4.35974393937059E-18
[a.u.] -> [N] 8.23872205491840E-08
[a.u.] -> [K] 3.15774647902944E+05
[a.u.] -> [kJ/mol] 2.62549961709828E+03
[a.u.] -> [kcal/mol] 6.27509468713739E+02
[a.u.] -> [Pa] 2.94210107994716E+13
[a.u.] -> [bar] 2.94210107994716E+08
[a.u.] -> [atm] 2.90362800883016E+08
[a.u.] -> [eV] 2.72113838565563E+01
[a.u.] -> [Hz] 6.57968392072181E+15
[a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
[a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
CELL_TOP| Volume [angstrom^3]: 3616.598937
CELL_TOP| Vector a [angstrom 10.066 0.000 0.000 |a| = 10.066000
CELL_TOP| Vector b [angstrom -5.033 8.717 0.000 |b| = 10.065643
CELL_TOP| Vector c [angstrom 0.003 0.006 41.217 |c| = 41.217001
CELL_TOP| Angle (b,c), alpha [degree]: 89.994862
CELL_TOP| Angle (a,c), beta [degree]: 89.995830
CELL_TOP| Angle (a,b), gamma [degree]: 120.001172
CELL_TOP| Numerically orthorhombic: NO
CELL| Volume [angstrom^3]: 3616.598937
CELL| Vector a [angstrom]: 10.066 0.000 0.000 |a| = 10.066000
CELL| Vector b [angstrom]: -5.033 8.717 0.000 |b| = 10.065643
CELL| Vector c [angstrom]: 0.003 0.006 41.217 |c| = 41.217001
CELL| Angle (b,c), alpha [degree]: 89.994862
CELL| Angle (a,c), beta [degree]: 89.995830
CELL| Angle (a,b), gamma [degree]: 120.001172
CELL| Numerically orthorhombic: NO
CELL_REF| Volume [angstrom^3]: 3616.598937
CELL_REF| Vector a [angstrom 10.066 0.000 0.000 |a| = 10.066000
CELL_REF| Vector b [angstrom -5.033 8.717 0.000 |b| = 10.065643
CELL_REF| Vector c [angstrom 0.003 0.006 41.217 |c| = 41.217001
CELL_REF| Angle (b,c), alpha [degree]: 89.994862
CELL_REF| Angle (a,c), beta [degree]: 89.995830
CELL_REF| Angle (a,b), gamma [degree]: 120.001172
CELL_REF| Numerically orthorhombic: NO
*******************************************************************************
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** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000-2022) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
*******************************************************************************
DFT| Spin unrestricted (spin-polarized) Kohn-Sham calculation UKS
DFT| Multiplicity 1
DFT| Number of spin states 2
DFT| Charge 0
DFT| Self-interaction correction (SIC) NO
DFT| Cutoffs: density 1.000000E-10
DFT| gradient 1.000000E-10
DFT| tau 1.000000E-10
DFT| cutoff_smoothing_range 0.000000E+00
DFT| XC density smoothing NONE
DFT| XC derivatives PW
DFT+U| Method MULLIKEN
DFT+U| Check atomic kind information for details
FUNCTIONAL| PBE:
FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
FUNCTIONAL| pp. 3865-3868, (1996){spin polarized}
QS| Method: GPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 4
QS| Density cutoff [a.u.]: 350.0
QS| Multi grid cutoff [a.u.]: 1) grid level 350.0
QS| 2) grid level 116.7
QS| 3) grid level 38.9
QS| 4) grid level 13.0
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 30.0
QS| Interaction thresholds: eps_pgf_orb: 1.0E-06
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-14
QS| eps_rho_gspace: 1.0E-12
QS| eps_rho_rspace: 1.0E-12
QS| eps_gvg_rspace: 1.0E-06
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 1.0E-08
ATOMIC KIND INFORMATION
1. Atomic kind: Fe1 Number of atoms: 72
Orbital Basis Set DZVP-MOLOPT-SR-GTH
Number of orbital shell sets: 1
Number of orbital shells: 8
Number of primitive Cartesian functions: 6
Number of Cartesian basis functions: 31
Number of spherical basis functions: 26
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 8.424366 -0.545589
4.825220 -0.832336
2.198939 0.958990
0.891661 0.416271
0.316231 0.012631
0.103474 -0.013505
1 2 3s 8.424366 -0.106056
4.825220 -0.104587
2.198939 0.052318
0.891661 -0.169042
0.316231 0.061854
0.103474 0.122891
1 3 4s 8.424366 -0.333477
4.825220 -0.289267
2.198939 -0.125861
0.891661 -1.004000
0.316231 0.780774
0.103474 -0.187846
1 4 3px 8.424366 -1.658234
4.825220 1.618912
2.198939 1.969078
0.891661 0.523780
0.316231 0.024574
0.103474 -0.000798
1 4 3py 8.424366 -1.658234
4.825220 1.618912
2.198939 1.969078
0.891661 0.523780
0.316231 0.024574
0.103474 -0.000798
1 4 3pz 8.424366 -1.658234
4.825220 1.618912
2.198939 1.969078
0.891661 0.523780
0.316231 0.024574
0.103474 -0.000798
1 5 4px 8.424366 -0.105249
4.825220 -0.126123
2.198939 -0.349657
0.891661 -0.133470
0.316231 0.170554
0.103474 0.054381
1 5 4py 8.424366 -0.105249
4.825220 -0.126123
2.198939 -0.349657
0.891661 -0.133470
0.316231 0.170554
0.103474 0.054381
1 5 4pz 8.424366 -0.105249
4.825220 -0.126123
2.198939 -0.349657
0.891661 -0.133470
0.316231 0.170554
0.103474 0.054381
1 6 4dx2 8.424366 7.918298
4.825220 5.112663
2.198939 2.118663
0.891661 0.465004
0.316231 0.065856
0.103474 0.002769
1 6 4dxy 8.424366 13.714895
4.825220 8.855393
2.198939 3.669632
0.891661 0.805411
0.316231 0.114066
0.103474 0.004796
1 6 4dxz 8.424366 13.714895
4.825220 8.855393
2.198939 3.669632
0.891661 0.805411
0.316231 0.114066
0.103474 0.004796
1 6 4dy2 8.424366 7.918298
4.825220 5.112663
2.198939 2.118663
0.891661 0.465004
0.316231 0.065856
0.103474 0.002769
1 6 4dyz 8.424366 13.714895
4.825220 8.855393
2.198939 3.669632
0.891661 0.805411
0.316231 0.114066
0.103474 0.004796
1 6 4dz2 8.424366 7.918298
4.825220 5.112663
2.198939 2.118663
0.891661 0.465004
0.316231 0.065856
0.103474 0.002769
1 7 5dx2 8.424366 -4.223614
4.825220 -1.970584
2.198939 -1.543490
0.891661 -0.041381
0.316231 0.082821
0.103474 0.021964
1 7 5dxy 8.424366 -7.315513
4.825220 -3.413151
2.198939 -2.673404
0.891661 -0.071673
0.316231 0.143450
0.103474 0.038042
1 7 5dxz 8.424366 -7.315513
4.825220 -3.413151
2.198939 -2.673404
0.891661 -0.071673
0.316231 0.143450
0.103474 0.038042
1 7 5dy2 8.424366 -4.223614
4.825220 -1.970584
2.198939 -1.543490
0.891661 -0.041381
0.316231 0.082821
0.103474 0.021964
1 7 5dyz 8.424366 -7.315513
4.825220 -3.413151
2.198939 -2.673404
0.891661 -0.071673
0.316231 0.143450
0.103474 0.038042
1 7 5dz2 8.424366 -4.223614
4.825220 -1.970584
2.198939 -1.543490
0.891661 -0.041381
0.316231 0.082821
0.103474 0.021964
1 8 5fx3 8.424366 -1.141046
4.825220 0.521593
2.198939 -0.648365
0.891661 -0.481511
0.316231 -0.065954
0.103474 0.007610
1 8 5fx2y 8.424366 -2.551456
4.825220 1.166317
2.198939 -1.449789
0.891661 -1.076690
0.316231 -0.147477
0.103474 0.017017
1 8 5fx2z 8.424366 -2.551456
4.825220 1.166317
2.198939 -1.449789
0.891661 -1.076690
0.316231 -0.147477
0.103474 0.017017
1 8 5fxy2 8.424366 -2.551456
4.825220 1.166317
2.198939 -1.449789
0.891661 -1.076690
0.316231 -0.147477
0.103474 0.017017
1 8 5fxyz 8.424366 -4.419252
4.825220 2.020120
2.198939 -2.511108
0.891661 -1.864883
0.316231 -0.255438
0.103474 0.029474
1 8 5fxz2 8.424366 -2.551456
4.825220 1.166317
2.198939 -1.449789
0.891661 -1.076690
0.316231 -0.147477
0.103474 0.017017
1 8 5fy3 8.424366 -1.141046
4.825220 0.521593
2.198939 -0.648365
0.891661 -0.481511
0.316231 -0.065954
0.103474 0.007610
1 8 5fy2z 8.424366 -2.551456
4.825220 1.166317
2.198939 -1.449789
0.891661 -1.076690
0.316231 -0.147477
0.103474 0.017017
1 8 5fyz2 8.424366 -2.551456
4.825220 1.166317
2.198939 -1.449789
0.891661 -1.076690
0.316231 -0.147477
0.103474 0.017017
1 8 5fz3 8.424366 -1.141046
4.825220 0.521593
2.198939 -0.648365
0.891661 -0.481511
0.316231 -0.065954
0.103474 0.007610
Atomic covalent radius [Angstrom]: 1.170
Atomic van der Waals radius [Angstrom]: 1.510
GTH Potential information for GTH-PBE-q16
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 3.858025
Electronic configuration (s p d ...): 4 6 6
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.360000 6.756789 -0.228833
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.278263 0.629506 7.913132
7.913132 -10.215810
1 0.251383 -7.932133 7.697079
7.697079 -9.107307
2 0.222856 -12.385799
A DFT+U correction is applied to atoms of this atomic kind:
Angular quantum momentum number L: 2
U(eff) = (U - J) value in [eV]: 3.000
An initial orbital occupation is requested:
Preferred (initial) orbital occupation order (orbital M values): -2
-1
0
1
2
Threshold value for the SCF convergence criterion: 1.000E-06
Number of initial SCF iterations: 20
A smearing of the orbital occupations will be performed
2. Atomic kind: Fe2 Number of atoms: 72
Orbital Basis Set DZVP-MOLOPT-SR-GTH
Number of orbital shell sets: 1
Number of orbital shells: 8
Number of primitive Cartesian functions: 6
Number of Cartesian basis functions: 31
Number of spherical basis functions: 26
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 8.424366 -0.545589
4.825220 -0.832336
2.198939 0.958990
0.891661 0.416271
0.316231 0.012631
0.103474 -0.013505
1 2 3s 8.424366 -0.106056
4.825220 -0.104587
2.198939 0.052318
0.891661 -0.169042
0.316231 0.061854
0.103474 0.122891
1 3 4s 8.424366 -0.333477
4.825220 -0.289267
2.198939 -0.125861
0.891661 -1.004000
0.316231 0.780774
0.103474 -0.187846
1 4 3px 8.424366 -1.658234
4.825220 1.618912
2.198939 1.969078
0.891661 0.523780
0.316231 0.024574
0.103474 -0.000798
1 4 3py 8.424366 -1.658234
4.825220 1.618912
2.198939 1.969078
0.891661 0.523780
0.316231 0.024574
0.103474 -0.000798
1 4 3pz 8.424366 -1.658234
4.825220 1.618912
2.198939 1.969078
0.891661 0.523780
0.316231 0.024574
0.103474 -0.000798
1 5 4px 8.424366 -0.105249
4.825220 -0.126123
2.198939 -0.349657
0.891661 -0.133470
0.316231 0.170554
0.103474 0.054381
1 5 4py 8.424366 -0.105249
4.825220 -0.126123
2.198939 -0.349657
0.891661 -0.133470
0.316231 0.170554
0.103474 0.054381
1 5 4pz 8.424366 -0.105249
4.825220 -0.126123
2.198939 -0.349657
0.891661 -0.133470
0.316231 0.170554
0.103474 0.054381
1 6 4dx2 8.424366 7.918298
4.825220 5.112663
2.198939 2.118663
0.891661 0.465004
0.316231 0.065856
0.103474 0.002769
1 6 4dxy 8.424366 13.714895
4.825220 8.855393
2.198939 3.669632
0.891661 0.805411
0.316231 0.114066
0.103474 0.004796
1 6 4dxz 8.424366 13.714895
4.825220 8.855393
2.198939 3.669632
0.891661 0.805411
0.316231 0.114066
0.103474 0.004796
1 6 4dy2 8.424366 7.918298
4.825220 5.112663
2.198939 2.118663
0.891661 0.465004
0.316231 0.065856
0.103474 0.002769
1 6 4dyz 8.424366 13.714895
4.825220 8.855393
2.198939 3.669632
0.891661 0.805411
0.316231 0.114066
0.103474 0.004796
1 6 4dz2 8.424366 7.918298
4.825220 5.112663
2.198939 2.118663
0.891661 0.465004
0.316231 0.065856
0.103474 0.002769
1 7 5dx2 8.424366 -4.223614
4.825220 -1.970584
2.198939 -1.543490
0.891661 -0.041381
0.316231 0.082821
0.103474 0.021964
1 7 5dxy 8.424366 -7.315513
4.825220 -3.413151
2.198939 -2.673404
0.891661 -0.071673
0.316231 0.143450
0.103474 0.038042
1 7 5dxz 8.424366 -7.315513
4.825220 -3.413151
2.198939 -2.673404
0.891661 -0.071673
0.316231 0.143450
0.103474 0.038042
1 7 5dy2 8.424366 -4.223614
4.825220 -1.970584
2.198939 -1.543490
0.891661 -0.041381
0.316231 0.082821
0.103474 0.021964
1 7 5dyz 8.424366 -7.315513
4.825220 -3.413151
2.198939 -2.673404
0.891661 -0.071673
0.316231 0.143450
0.103474 0.038042
1 7 5dz2 8.424366 -4.223614
4.825220 -1.970584
2.198939 -1.543490
0.891661 -0.041381
0.316231 0.082821
0.103474 0.021964
1 8 5fx3 8.424366 -1.141046
4.825220 0.521593
2.198939 -0.648365
0.891661 -0.481511
0.316231 -0.065954
0.103474 0.007610
1 8 5fx2y 8.424366 -2.551456
4.825220 1.166317
2.198939 -1.449789
0.891661 -1.076690
0.316231 -0.147477
0.103474 0.017017
1 8 5fx2z 8.424366 -2.551456
4.825220 1.166317
2.198939 -1.449789
0.891661 -1.076690
0.316231 -0.147477
0.103474 0.017017
1 8 5fxy2 8.424366 -2.551456
4.825220 1.166317
2.198939 -1.449789
0.891661 -1.076690
0.316231 -0.147477
0.103474 0.017017
1 8 5fxyz 8.424366 -4.419252
4.825220 2.020120
2.198939 -2.511108
0.891661 -1.864883
0.316231 -0.255438
0.103474 0.029474
1 8 5fxz2 8.424366 -2.551456
4.825220 1.166317
2.198939 -1.449789
0.891661 -1.076690
0.316231 -0.147477
0.103474 0.017017
1 8 5fy3 8.424366 -1.141046
4.825220 0.521593
2.198939 -0.648365
0.891661 -0.481511
0.316231 -0.065954
0.103474 0.007610
1 8 5fy2z 8.424366 -2.551456
4.825220 1.166317
2.198939 -1.449789
0.891661 -1.076690
0.316231 -0.147477
0.103474 0.017017
1 8 5fyz2 8.424366 -2.551456
4.825220 1.166317
2.198939 -1.449789
0.891661 -1.076690
0.316231 -0.147477
0.103474 0.017017
1 8 5fz3 8.424366 -1.141046
4.825220 0.521593
2.198939 -0.648365
0.891661 -0.481511
0.316231 -0.065954
0.103474 0.007610
Atomic covalent radius [Angstrom]: 1.170
Atomic van der Waals radius [Angstrom]: 1.510
GTH Potential information for GTH-PBE-q16
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 3.858025
Electronic configuration (s p d ...): 4 6 6
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.360000 6.756789 -0.228833
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.278263 0.629506 7.913132
7.913132 -10.215810
1 0.251383 -7.932133 7.697079
7.697079 -9.107307
2 0.222856 -12.385799
A DFT+U correction is applied to atoms of this atomic kind:
Angular quantum momentum number L: 2
U(eff) = (U - J) value in [eV]: 3.000
An initial orbital occupation is requested:
Preferred (initial) orbital occupation order (orbital M values): -2
-1
0
1
2
Threshold value for the SCF convergence criterion: 1.000E-06
Number of initial SCF iterations: 20
A smearing of the orbital occupations will be performed
3. Atomic kind: O Number of atoms: 216
Orbital Basis Set DZVP-MOLOPT-SR-GTH
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 5
Number of Cartesian basis functions: 14
Number of spherical basis functions: 13
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 10.389228 0.396646
3.849621 0.208811
1.388401 -0.301641
0.496955 -0.274061
0.162492 -0.033677
1 2 3s 10.389228 0.303673
3.849621 0.240943
1.388401 -0.313066
0.496955 -0.043055
0.162492 0.213991
1 3 3px 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 3 3py 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 3 3pz 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 4 4px 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 4 4py 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 4 4pz 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 5 4dx2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
1 5 4dxy 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dxz 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dy2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
1 5 4dyz 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dz2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
Atomic covalent radius [Angstrom]: 0.730
Atomic van der Waals radius [Angstrom]: 1.520
GTH Potential information for GTH-PBE-q6
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 8.360253
Electronic configuration (s p d ...): 2 4
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.244554 -16.667215 2.487311
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.220956 18.337458
1 0.211332
A DFT+U correction is applied to atoms of this atomic kind:
Angular quantum momentum number L: 1
U(eff) = (U - J) value in [eV]: 2.000
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 3
- Atoms: 360
- Shell sets: 360
- Shells: 2232
- Primitive Cartesian functions: 1944
- Cartesian basis functions: 7488
- Spherical basis functions: 6552
Maximum angular momentum of- Orbital basis functions: 3
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 3
MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom
Atom Kind Element X Y Z Z(eff) Mass
1 1 Fe 26 -0.000259 2.906515 4.271216 16.0000 55.8450
2 1 Fe 26 0.000190 0.001915 8.846512 16.0000 55.8450
3 1 Fe 26 2.517166 1.455401 13.429943 16.0000 55.8450
4 2 Fe 26 2.516495 1.452738 2.598555 16.0000 55.8450
5 2 Fe 26 -0.000182 2.906932 7.179434 16.0000 55.8450
6 2 Fe 26 0.000392 0.001880 11.762552 16.0000 55.8450
7 1 Fe 26 -0.000138 2.905724 0.309664 16.0000 55.8450
8 1 Fe 26 -0.000099 0.000573 4.892929 16.0000 55.8450
9 1 Fe 26 2.516086 1.454442 9.468240 16.0000 55.8450
10 2 Fe 26 -0.000294 0.000651 1.976930 16.0000 55.8450
11 2 Fe 26 2.516186 1.454798 6.560258 16.0000 55.8450
12 2 Fe 26 0.000111 2.907708 11.140862 16.0000 55.8450
13 3 O 8 3.288132 0.118358 1.141006 6.0000 15.9994
14 3 O 8 0.769497 1.571685 5.728135 6.0000 15.9994
15 3 O 8 -1.745033 3.024219 10.304309 6.0000 15.9994
16 3 O 8 3.285596 2.788361 1.142379 6.0000 15.9994
17 3 O 8 0.771581 4.240673 5.728092 6.0000 15.9994
18 3 O 8 0.770310 1.336279 10.304615 6.0000 15.9994
19 3 O 8 0.975385 1.452237 1.141558 6.0000 15.9994
20 3 O 8 -1.541560 2.907958 5.728778 6.0000 15.9994
21 3 O 8 3.490287 0.001874 10.304436 6.0000 15.9994
22 3 O 8 -0.770317 1.334982 3.435021 6.0000 15.9994
23 3 O 8 1.746769 2.790201 8.010937 6.0000 15.9994
24 3 O 8 -0.771349 4.241971 12.597616 6.0000 15.9994
25 3 O 8 1.745102 3.022926 3.434775 6.0000 15.9994
26 3 O 8 1.745257 0.120271 8.010934 6.0000 15.9994
27 3 O 8 -0.769281 1.572857 12.597651 6.0000 15.9994
28 3 O 8 1.540518 0.000650 3.434917 6.0000 15.9994
29 3 O 8 4.057319 1.453096 8.011813 6.0000 15.9994
30 3 O 8 1.541859 2.909091 12.598398 6.0000 15.9994
31 1 Fe 26 5.033128 2.906774 4.271111 16.0000 55.8450
32 1 Fe 26 5.033051 0.001695 8.846601 16.0000 55.8450
33 1 Fe 26 7.550047 1.455958 13.429992 16.0000 55.8450
34 2 Fe 26 7.549990 1.453220 2.598564 16.0000 55.8450
35 2 Fe 26 5.033250 2.906706 7.180357 16.0000 55.8450
36 2 Fe 26 5.033249 0.002117 11.762470 16.0000 55.8450
37 1 Fe 26 5.032605 2.905548 0.310664 16.0000 55.8450
38 1 Fe 26 5.032868 0.000842 4.892834 16.0000 55.8450
39 1 Fe 26 7.549571 1.453842 9.468224 16.0000 55.8450
40 2 Fe 26 5.032659 0.000429 1.977022 16.0000 55.8450
41 2 Fe 26 7.549075 1.454072 6.560284 16.0000 55.8450
42 2 Fe 26 5.033037 2.907970 11.140773 16.0000 55.8450
43 3 O 8 8.320681 0.118934 1.141484 6.0000 15.9994
44 3 O 8 5.802084 1.572006 5.728559 6.0000 15.9994
45 3 O 8 3.286932 3.025362 10.304517 6.0000 15.9994
46 3 O 8 8.319103 2.789007 1.141480 6.0000 15.9994
47 3 O 8 5.804355 4.240265 5.728952 6.0000 15.9994
48 3 O 8 5.803929 1.336728 10.304769 6.0000 15.9994
49 3 O 8 6.008421 1.451946 1.142075 6.0000 15.9994
50 3 O 8 3.492767 2.908053 5.728675 6.0000 15.9994
51 3 O 8 8.525550 0.001879 10.304449 6.0000 15.9994
52 3 O 8 4.262024 1.335417 3.435203 6.0000 15.9994
53 3 O 8 6.780272 2.789542 8.011940 6.0000 15.9994
54 3 O 8 4.262002 4.241539 12.598419 6.0000 15.9994
55 3 O 8 6.779224 3.024104 3.434940 6.0000 15.9994
56 3 O 8 6.777723 0.119623 8.010508 6.0000 15.9994
57 3 O 8 4.264235 1.573174 12.598079 6.0000 15.9994
58 3 O 8 6.575754 0.000651 3.434903 6.0000 15.9994
59 3 O 8 9.090381 1.453286 8.011297 6.0000 15.9994
60 3 O 8 6.573627 2.909166 12.598421 6.0000 15.9994
61 1 Fe 26 -2.516459 7.265759 4.271272 16.0000 55.8450
62 1 Fe 26 -2.516153 4.360668 8.846647 16.0000 55.8450
63 1 Fe 26 0.000573 5.814051 13.428980 16.0000 55.8450
64 2 Fe 26 0.000196 5.811669 2.598702 16.0000 55.8450
65 2 Fe 26 -2.515930 7.265522 7.179361 16.0000 55.8450
66 2 Fe 26 -2.516310 4.360274 11.762465 16.0000 55.8450
67 1 Fe 26 -2.516951 7.263666 0.309645 16.0000 55.8450
68 1 Fe 26 -2.516792 4.359109 4.892869 16.0000 55.8450
69 1 Fe 26 0.000098 5.812800 9.468340 16.0000 55.8450
70 2 Fe 26 -2.516630 4.359486 1.977011 16.0000 55.8450
71 2 Fe 26 -0.000042 5.812820 6.559256 16.0000 55.8450
72 2 Fe 26 -2.516868 7.266418 11.140888 16.0000 55.8450
73 3 O 8 0.771183 4.478087 1.141089 6.0000 15.9994
74 3 O 8 -1.747119 5.930116 5.727696 6.0000 15.9994
75 3 O 8 -4.262575 7.384694 10.304343 6.0000 15.9994
76 3 O 8 0.768929 7.146474 1.141519 6.0000 15.9994
77 3 O 8 -1.744560 8.600057 5.729083 6.0000 15.9994
78 3 O 8 -1.746121 5.695641 10.304439 6.0000 15.9994
79 3 O 8 -1.540467 5.810518 1.141169 6.0000 15.9994
80 3 O 8 -4.057254 7.266298 5.728316 6.0000 15.9994
81 3 O 8 0.975400 4.360084 10.304308 6.0000 15.9994
82 3 O 8 -3.287846 5.695489 3.435030 6.0000 15.9994
83 3 O 8 -0.768959 7.147654 8.011040 6.0000 15.9994
84 3 O 8 -3.287486 8.600698 12.598115 6.0000 15.9994
85 3 O 8 -0.770916 7.382962 3.434587 6.0000 15.9994
86 3 O 8 -0.771204 4.479368 8.010620 6.0000 15.9994
87 3 O 8 -3.285992 5.930628 12.598154 6.0000 15.9994
88 3 O 8 -0.975253 4.358861 3.434760 6.0000 15.9994
89 3 O 8 1.540432 5.811585 8.010840 6.0000 15.9994
90 3 O 8 -0.975276 7.267711 12.597539 6.0000 15.9994
91 1 Fe 26 2.516992 7.265286 4.271247 16.0000 55.8450
92 1 Fe 26 2.516576 4.360718 8.846633 16.0000 55.8450
93 1 Fe 26 5.033111 5.813919 13.429955 16.0000 55.8450
94 2 Fe 26 5.032894 5.811938 2.598601 16.0000 55.8450
95 2 Fe 26 2.516881 7.264942 7.179332 16.0000 55.8450
96 2 Fe 26 2.517152 4.360351 11.762440 16.0000 55.8450
97 1 Fe 26 2.515897 7.264345 0.309648 16.0000 55.8450
98 1 Fe 26 2.516618 4.358926 4.892827 16.0000 55.8450
99 1 Fe 26 5.033267 5.813118 9.468213 16.0000 55.8450
100 2 Fe 26 2.516030 4.359305 1.976997 16.0000 55.8450
101 2 Fe 26 5.033167 5.812658 6.560225 16.0000 55.8450
102 2 Fe 26 2.516575 7.267014 11.140886 16.0000 55.8450
103 3 O 8 5.804430 4.477651 1.141991 6.0000 15.9994
104 3 O 8 3.286365 5.929469 5.728541 6.0000 15.9994
105 3 O 8 0.771044 7.384228 10.304174 6.0000 15.9994
106 3 O 8 5.802389 7.146775 1.141883 6.0000 15.9994
107 3 O 8 3.287936 8.599411 5.728579 6.0000 15.9994
108 3 O 8 3.288030 5.696775 10.304639 6.0000 15.9994
109 3 O 8 3.491244 5.810596 1.141096 6.0000 15.9994
110 3 O 8 0.975769 7.266613 5.727798 6.0000 15.9994
111 3 O 8 6.008399 4.360842 10.304649 6.0000 15.9994
112 3 O 8 1.746270 5.694295 3.434857 6.0000 15.9994
113 3 O 8 4.263564 7.147988 8.011409 6.0000 15.9994
114 3 O 8 1.744960 8.601311 12.598580 6.0000 15.9994
115 3 O 8 4.262775 7.383397 3.434756 6.0000 15.9994
116 3 O 8 4.261543 4.478945 8.011411 6.0000 15.9994
117 3 O 8 1.747558 5.931297 12.597147 6.0000 15.9994
118 3 O 8 4.057776 4.359512 3.435087 6.0000 15.9994
119 3 O 8 6.574664 5.811725 8.010829 6.0000 15.9994
120 3 O 8 4.057757 7.267488 12.597981 6.0000 15.9994
121 1 Fe 26 0.000741 2.908515 18.010216 16.0000 55.8450
122 1 Fe 26 0.001190 0.003915 22.585512 16.0000 55.8450
123 1 Fe 26 2.518166 1.457401 27.168943 16.0000 55.8450
124 2 Fe 26 2.517495 1.454738 16.337555 16.0000 55.8450
125 2 Fe 26 0.000818 2.908932 20.918435 16.0000 55.8450
126 2 Fe 26 0.001392 0.003880 25.501552 16.0000 55.8450
127 1 Fe 26 0.000863 2.907726 14.048665 16.0000 55.8450
128 1 Fe 26 0.000901 0.002573 18.631929 16.0000 55.8450
129 1 Fe 26 2.517086 1.456442 23.207240 16.0000 55.8450
130 2 Fe 26 0.000706 0.002652 15.715929 16.0000 55.8450
131 2 Fe 26 2.517186 1.456798 20.299258 16.0000 55.8450
132 2 Fe 26 0.001111 2.909708 24.879862 16.0000 55.8450
133 3 O 8 3.289132 0.120359 14.880007 6.0000 15.9994
134 3 O 8 0.770497 1.573685 19.467135 6.0000 15.9994
135 3 O 8 -1.744033 3.026219 24.043309 6.0000 15.9994
136 3 O 8 3.286596 2.790360 14.881380 6.0000 15.9994
137 3 O 8 0.772581 4.242673 19.467092 6.0000 15.9994
138 3 O 8 0.771310 1.338279 24.043615 6.0000 15.9994
139 3 O 8 0.976387 1.454237 14.880557 6.0000 15.9994
140 3 O 8 -1.540560 2.909958 19.467779 6.0000 15.9994
141 3 O 8 3.491287 0.003874 24.043436 6.0000 15.9994
142 3 O 8 -0.769317 1.336982 17.174021 6.0000 15.9994
143 3 O 8 1.775569 2.848914 21.780118 6.0000 15.9994
144 3 O 8 -0.770349 4.243971 26.336616 6.0000 15.9994
145 3 O 8 1.746102 3.024926 17.173775 6.0000 15.9994
146 3 O 8 1.746257 0.122271 21.749934 6.0000 15.9994
147 3 O 8 -0.768281 1.574857 26.336651 6.0000 15.9994
148 3 O 8 1.541518 0.002650 17.173917 6.0000 15.9994
149 3 O 8 4.058319 1.455096 21.750813 6.0000 15.9994
150 3 O 8 1.542859 2.911091 26.337398 6.0000 15.9994
151 1 Fe 26 5.034128 2.908774 18.010111 16.0000 55.8450
152 1 Fe 26 5.034051 0.003695 22.585601 16.0000 55.8450
153 1 Fe 26 7.551047 1.457958 27.168992 16.0000 55.8450
154 2 Fe 26 7.550990 1.455220 16.337565 16.0000 55.8450
155 2 Fe 26 5.034250 2.908706 20.919358 16.0000 55.8450
156 2 Fe 26 5.034249 0.004117 25.501470 16.0000 55.8450
157 1 Fe 26 5.033605 2.907548 14.049664 16.0000 55.8450
158 1 Fe 26 5.033868 0.002842 18.631835 16.0000 55.8450
159 1 Fe 26 7.550571 1.455842 23.207224 16.0000 55.8450
160 2 Fe 26 5.033659 0.002430 15.716022 16.0000 55.8450
161 2 Fe 26 7.550075 1.456072 20.299284 16.0000 55.8450
162 2 Fe 26 5.034037 2.909970 24.879773 16.0000 55.8450
163 3 O 8 8.321681 0.120936 14.880484 6.0000 15.9994
164 3 O 8 5.803084 1.574006 19.467559 6.0000 15.9994
165 3 O 8 3.262516 3.071415 23.995423 6.0000 15.9994
166 3 O 8 8.320104 2.791006 14.880481 6.0000 15.9994
167 3 O 8 5.805355 4.242265 19.467952 6.0000 15.9994
168 3 O 8 5.804929 1.338728 24.043769 6.0000 15.9994
169 3 O 8 6.009423 1.453946 14.881075 6.0000 15.9994
170 3 O 8 3.493767 2.910052 19.467675 6.0000 15.9994
171 3 O 8 8.526550 0.003879 24.043449 6.0000 15.9994
172 3 O 8 4.263024 1.337417 17.174203 6.0000 15.9994
173 3 O 8 6.781272 2.791542 21.750940 6.0000 15.9994
174 3 O 8 4.263002 4.243539 26.337419 6.0000 15.9994
175 3 O 8 6.780224 3.026105 17.173940 6.0000 15.9994
176 3 O 8 6.778723 0.121623 21.749508 6.0000 15.9994
177 3 O 8 4.265235 1.575174 26.337079 6.0000 15.9994
178 3 O 8 6.576754 0.002651 17.173902 6.0000 15.9994
179 3 O 8 9.091381 1.455286 21.750297 6.0000 15.9994
180 3 O 8 6.574627 2.911166 26.337421 6.0000 15.9994
181 1 Fe 26 -2.515459 7.267759 18.010272 16.0000 55.8450
182 1 Fe 26 -2.515153 4.362668 22.585647 16.0000 55.8450
183 1 Fe 26 0.001573 5.816051 27.167980 16.0000 55.8450
184 2 Fe 26 0.001195 5.813669 16.337702 16.0000 55.8450
185 2 Fe 26 -2.514930 7.267523 20.918361 16.0000 55.8450
186 2 Fe 26 -2.515310 4.362274 25.501465 16.0000 55.8450
187 1 Fe 26 -2.515951 7.265667 14.048645 16.0000 55.8450
188 1 Fe 26 -2.515792 4.361109 18.631870 16.0000 55.8450
189 1 Fe 26 0.001098 5.814800 23.207340 16.0000 55.8450
190 2 Fe 26 -2.515630 4.361486 15.716011 16.0000 55.8450
191 2 Fe 26 0.000958 5.814820 20.298256 16.0000 55.8450
192 2 Fe 26 -2.515868 7.268418 24.879888 16.0000 55.8450
193 3 O 8 0.772184 4.480090 14.880088 6.0000 15.9994
194 3 O 8 -1.746119 5.932116 19.466696 6.0000 15.9994
195 3 O 8 -4.261575 7.386694 24.043343 6.0000 15.9994
196 3 O 8 0.769928 7.148475 14.880519 6.0000 15.9994
197 3 O 8 -1.743560 8.602057 19.468083 6.0000 15.9994
198 3 O 8 -1.745121 5.697641 24.043439 6.0000 15.9994
199 3 O 8 -1.539467 5.812519 14.880170 6.0000 15.9994
200 3 O 8 -4.056254 7.268298 19.467316 6.0000 15.9994
201 3 O 8 0.976400 4.362084 24.043308 6.0000 15.9994
202 3 O 8 -3.286846 5.697489 17.174030 6.0000 15.9994
203 3 O 8 -0.767959 7.149654 21.750040 6.0000 15.9994
204 3 O 8 -3.286486 8.602698 26.337115 6.0000 15.9994
205 3 O 8 -0.769916 7.384963 17.173587 6.0000 15.9994
206 3 O 8 -0.770204 4.481368 21.749620 6.0000 15.9994
207 3 O 8 -3.284992 5.932628 26.337154 6.0000 15.9994
208 3 O 8 -0.974253 4.360861 17.173760 6.0000 15.9994
209 3 O 8 1.576685 5.761189 21.780026 6.0000 15.9994
210 3 O 8 -0.974276 7.269711 26.336539 6.0000 15.9994
211 1 Fe 26 2.517992 7.267286 18.010247 16.0000 55.8450
212 1 Fe 26 2.517576 4.362718 22.585633 16.0000 55.8450
213 1 Fe 26 5.034111 5.815919 27.168955 16.0000 55.8450
214 2 Fe 26 5.033894 5.813938 16.337601 16.0000 55.8450
215 2 Fe 26 2.517881 7.266942 20.918332 16.0000 55.8450
216 2 Fe 26 2.518152 4.362351 25.501440 16.0000 55.8450
217 1 Fe 26 2.516898 7.266346 14.048648 16.0000 55.8450
218 1 Fe 26 2.517618 4.360926 18.631827 16.0000 55.8450
219 1 Fe 26 5.034267 5.815118 23.207213 16.0000 55.8450
220 2 Fe 26 2.517031 4.361305 15.715997 16.0000 55.8450
221 2 Fe 26 5.034167 5.814658 20.299225 16.0000 55.8450
222 2 Fe 26 2.517575 7.269014 24.879886 16.0000 55.8450
223 3 O 8 5.805431 4.479653 14.880988 6.0000 15.9994
224 3 O 8 3.287365 5.931469 19.467541 6.0000 15.9994
225 3 O 8 0.772044 7.386228 24.043174 6.0000 15.9994
226 3 O 8 5.803390 7.148775 14.880885 6.0000 15.9994
227 3 O 8 3.288936 8.601411 19.467579 6.0000 15.9994
228 3 O 8 3.263590 5.654722 23.995560 6.0000 15.9994
229 3 O 8 3.492245 5.812596 14.880095 6.0000 15.9994
230 3 O 8 0.976769 7.268613 19.466798 6.0000 15.9994
231 3 O 8 6.009399 4.362842 24.043649 6.0000 15.9994
232 3 O 8 1.747270 5.696295 17.173857 6.0000 15.9994
233 3 O 8 4.264564 7.149988 21.750409 6.0000 15.9994
234 3 O 8 1.745960 8.603311 26.337580 6.0000 15.9994
235 3 O 8 4.263775 7.385397 17.173755 6.0000 15.9994
236 3 O 8 4.262543 4.480945 21.750411 6.0000 15.9994
237 3 O 8 1.748558 5.933297 26.336147 6.0000 15.9994
238 3 O 8 4.058776 4.361512 17.174087 6.0000 15.9994
239 3 O 8 6.575664 5.813725 21.749829 6.0000 15.9994
240 3 O 8 4.058757 7.269488 26.336981 6.0000 15.9994
241 1 Fe 26 0.001741 2.910515 31.749216 16.0000 55.8450
242 1 Fe 26 0.002190 0.005915 36.324513 16.0000 55.8450
243 1 Fe 26 2.519167 1.459402 40.907942 16.0000 55.8450
244 2 Fe 26 2.518495 1.456738 30.076555 16.0000 55.8450
245 2 Fe 26 0.001818 2.910932 34.657435 16.0000 55.8450
246 2 Fe 26 0.002392 0.005881 39.240552 16.0000 55.8450
247 1 Fe 26 0.001863 2.909726 27.787665 16.0000 55.8450
248 1 Fe 26 0.001901 0.004573 32.370929 16.0000 55.8450
249 1 Fe 26 2.518086 1.458442 36.946240 16.0000 55.8450
250 2 Fe 26 0.001706 0.004652 29.454929 16.0000 55.8450
251 2 Fe 26 2.518186 1.458798 34.038258 16.0000 55.8450
252 2 Fe 26 0.002111 2.911709 38.618862 16.0000 55.8450
253 3 O 8 3.290132 0.122359 28.619007 6.0000 15.9994
254 3 O 8 0.771497 1.575685 33.206135 6.0000 15.9994
255 3 O 8 -1.743033 3.028219 37.782309 6.0000 15.9994
256 3 O 8 3.287596 2.792360 28.620380 6.0000 15.9994
257 3 O 8 0.773581 4.244673 33.206092 6.0000 15.9994
258 3 O 8 0.772310 1.340280 37.782615 6.0000 15.9994
259 3 O 8 0.977387 1.456237 28.619557 6.0000 15.9994
260 3 O 8 -1.539560 2.911958 33.206779 6.0000 15.9994
261 3 O 8 3.492287 0.005874 37.782436 6.0000 15.9994
262 3 O 8 -0.768317 1.338982 30.913021 6.0000 15.9994
263 3 O 8 1.748769 2.794201 35.488937 6.0000 15.9994
264 3 O 8 -0.769350 4.245972 40.075619 6.0000 15.9994
265 3 O 8 1.747102 3.026926 30.912775 6.0000 15.9994
266 3 O 8 1.747257 0.124271 35.488934 6.0000 15.9994
267 3 O 8 -0.767279 1.576858 40.075653 6.0000 15.9994
268 3 O 8 1.542518 0.004650 30.912917 6.0000 15.9994
269 3 O 8 4.059319 1.457096 35.489813 6.0000 15.9994
270 3 O 8 1.543859 2.913092 40.076397 6.0000 15.9994
271 1 Fe 26 5.035128 2.910774 31.749111 16.0000 55.8450
272 1 Fe 26 5.035051 0.005695 36.324601 16.0000 55.8450
273 1 Fe 26 7.552048 1.459959 40.907991 16.0000 55.8450
274 2 Fe 26 7.551990 1.457220 30.076565 16.0000 55.8450
275 2 Fe 26 5.035250 2.910706 34.658358 16.0000 55.8450
276 2 Fe 26 5.035250 0.006116 39.240470 16.0000 55.8450
277 1 Fe 26 5.034605 2.909548 27.788664 16.0000 55.8450
278 1 Fe 26 5.034868 0.004842 32.370835 16.0000 55.8450
279 1 Fe 26 7.551571 1.457842 36.946224 16.0000 55.8450
280 2 Fe 26 5.034659 0.004430 29.455022 16.0000 55.8450
281 2 Fe 26 7.551075 1.458072 34.038284 16.0000 55.8450
282 2 Fe 26 4.950352 2.960859 38.639696 16.0000 55.8450
283 3 O 8 8.322681 0.122936 28.619484 6.0000 15.9994
284 3 O 8 5.804084 1.576006 33.206559 6.0000 15.9994
285 3 O 8 3.288932 3.029362 37.782517 6.0000 15.9994
286 3 O 8 8.321104 2.793006 28.619481 6.0000 15.9994
287 3 O 8 5.806355 4.244265 33.206952 6.0000 15.9994
288 3 O 8 5.805929 1.340729 37.782769 6.0000 15.9994
289 3 O 8 6.010423 1.455946 28.620075 6.0000 15.9994
290 3 O 8 3.494767 2.912052 33.206675 6.0000 15.9994
291 3 O 8 8.527550 0.005879 37.782449 6.0000 15.9994
292 3 O 8 4.264024 1.339417 30.913203 6.0000 15.9994
293 3 O 8 6.782272 2.793542 35.489940 6.0000 15.9994
294 3 O 8 4.264001 4.245539 40.076420 6.0000 15.9994
295 3 O 8 6.781224 3.028105 30.912940 6.0000 15.9994
296 3 O 8 6.779723 0.123623 35.488508 6.0000 15.9994
297 3 O 8 4.266238 1.577174 40.076081 6.0000 15.9994
298 3 O 8 6.577754 0.004651 30.912902 6.0000 15.9994
299 3 O 8 9.092381 1.457286 35.489297 6.0000 15.9994
300 3 O 8 6.575628 2.913166 40.076418 6.0000 15.9994
301 1 Fe 26 -2.514459 7.269759 31.749272 16.0000 55.8450
302 1 Fe 26 -2.514153 4.364668 36.324647 16.0000 55.8450
303 1 Fe 26 0.002574 5.818053 40.906980 16.0000 55.8450
304 2 Fe 26 0.002195 5.815669 30.076702 16.0000 55.8450
305 2 Fe 26 -2.513930 7.269523 34.657361 16.0000 55.8450
306 2 Fe 26 -2.514309 4.364275 39.240465 16.0000 55.8450
307 1 Fe 26 -2.514951 7.267667 27.787645 16.0000 55.8450
308 1 Fe 26 -2.514792 4.363109 32.370870 16.0000 55.8450
309 1 Fe 26 0.002098 5.816800 36.946340 16.0000 55.8450
310 2 Fe 26 -2.514630 4.363486 29.455011 16.0000 55.8450
311 2 Fe 26 0.001958 5.816820 34.037256 16.0000 55.8450
312 2 Fe 26 -2.514868 7.270419 38.618887 16.0000 55.8450
313 3 O 8 0.773184 4.482090 28.619088 6.0000 15.9994
314 3 O 8 -1.745119 5.934116 33.205696 6.0000 15.9994
315 3 O 8 -4.260575 7.388694 37.782343 6.0000 15.9994
316 3 O 8 0.770928 7.150475 28.619519 6.0000 15.9994
317 3 O 8 -1.742560 8.604057 33.207083 6.0000 15.9994
318 3 O 8 -1.744121 5.699642 37.782439 6.0000 15.9994
319 3 O 8 -1.538467 5.814519 28.619170 6.0000 15.9994
320 3 O 8 -4.055254 7.270298 33.206316 6.0000 15.9994
321 3 O 8 0.977400 4.364084 37.782308 6.0000 15.9994
322 3 O 8 -3.285846 5.699489 30.913030 6.0000 15.9994
323 3 O 8 -0.766959 7.151654 35.489040 6.0000 15.9994
324 3 O 8 -3.285486 8.604699 40.076116 6.0000 15.9994
325 3 O 8 -0.768916 7.386963 30.912587 6.0000 15.9994
326 3 O 8 -0.769204 4.483368 35.488620 6.0000 15.9994
327 3 O 8 -3.283991 5.934629 40.076154 6.0000 15.9994
328 3 O 8 -0.973254 4.362861 30.912760 6.0000 15.9994
329 3 O 8 1.542432 5.815585 35.488840 6.0000 15.9994
330 3 O 8 -0.973277 7.271711 40.075537 6.0000 15.9994
331 1 Fe 26 2.518992 7.269286 31.749247 16.0000 55.8450
332 1 Fe 26 2.518576 4.364718 36.324633 16.0000 55.8450
333 1 Fe 26 5.035111 5.817920 40.907955 16.0000 55.8450
334 2 Fe 26 5.034894 5.815938 30.076601 16.0000 55.8450
335 2 Fe 26 2.518881 7.268942 34.657332 16.0000 55.8450
336 2 Fe 26 2.603838 4.315461 39.219514 16.0000 55.8450
337 1 Fe 26 2.517898 7.268346 27.787648 16.0000 55.8450
338 1 Fe 26 2.518618 4.362926 32.370827 16.0000 55.8450
339 1 Fe 26 5.035267 5.817118 36.946213 16.0000 55.8450
340 2 Fe 26 2.518031 4.363305 29.454996 16.0000 55.8450
341 2 Fe 26 5.035167 5.816658 34.038225 16.0000 55.8450
342 2 Fe 26 2.518575 7.271014 38.618886 16.0000 55.8450
343 3 O 8 5.806431 4.481653 28.619988 6.0000 15.9994
344 3 O 8 3.288365 5.933469 33.206541 6.0000 15.9994
345 3 O 8 0.773043 7.388228 37.782174 6.0000 15.9994
346 3 O 8 5.804390 7.150775 28.619885 6.0000 15.9994
347 3 O 8 3.289936 8.603411 33.206579 6.0000 15.9994
348 3 O 8 3.290030 5.700776 37.782639 6.0000 15.9994
349 3 O 8 3.493245 5.814596 28.619095 6.0000 15.9994
350 3 O 8 0.977769 7.270613 33.205798 6.0000 15.9994
351 3 O 8 6.010400 4.364843 37.782649 6.0000 15.9994
352 3 O 8 1.748270 5.698295 30.912857 6.0000 15.9994
353 3 O 8 4.265564 7.151988 35.489409 6.0000 15.9994
354 3 O 8 1.746960 8.605312 40.076581 6.0000 15.9994
355 3 O 8 4.264775 7.387397 30.912755 6.0000 15.9994
356 3 O 8 4.263543 4.482945 35.489411 6.0000 15.9994
357 3 O 8 1.749560 5.935299 40.075147 6.0000 15.9994
358 3 O 8 4.059776 4.363512 30.913087 6.0000 15.9994
359 3 O 8 6.576664 5.815725 35.488829 6.0000 15.9994
360 3 O 8 4.059757 7.271488 40.075980 6.0000 15.9994
SCF PARAMETERS Density guess: RESTART
--------------------------------------------------------
max_scf: 1000
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-06
eps_scf_history: 0.00E+00
eps_diis: 1.00E-03
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.000000
--------------------------------------------------------
Outer loop SCF in use
No variables optimised in outer loop
eps_scf 1.00E-06
max_scf 1000
No outer loop optimization
step_size 5.00E-01
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 4 processors
PW_GRID| Real space group dimensions 4 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 350.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -82 82 Points: 165
PW_GRID| Bounds 2 -82 82 Points: 165
PW_GRID| Bounds 3 -330 329 Points: 660
PW_GRID| Volume element (a.u.^3) 0.1358E-02 Volume (a.u.^3) 24406.0197
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 4492125.0 4492125 4492125
PW_GRID| G-Rays 27225.0 27225 27225
PW_GRID| Real Space Points 4492125.0 4573800 4464900
PW_GRID| Information for grid number 2
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 4 processors
PW_GRID| Real space group dimensions 4 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 116.7
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -48 47 Points: 96
PW_GRID| Bounds 2 -48 47 Points: 96
PW_GRID| Bounds 3 -192 191 Points: 384
PW_GRID| Volume element (a.u.^3) 0.6896E-02 Volume (a.u.^3) 24406.0197
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 884736.0 884832 884640
PW_GRID| G-Rays 9216.0 9217 9215
PW_GRID| Real Space Points 884736.0 884736 884736
PW_GRID| Information for grid number 3
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 4 processors
PW_GRID| Real space group dimensions 4 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 38.9
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -27 26 Points: 54
PW_GRID| Bounds 2 -27 26 Points: 54
PW_GRID| Bounds 3 -110 109 Points: 220
PW_GRID| Volume element (a.u.^3) 0.3804E-01 Volume (a.u.^3) 24406.0197
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 160380.0 160434 160326
PW_GRID| G-Rays 2970.0 2971 2969
PW_GRID| Real Space Points 160380.0 166320 154440
PW_GRID| Information for grid number 4
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 4 processors
PW_GRID| Real space group dimensions 4 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 13.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -16 15 Points: 32
PW_GRID| Bounds 2 -16 15 Points: 32
PW_GRID| Bounds 3 -64 63 Points: 128
PW_GRID| Volume element (a.u.^3) 0.1862 Volume (a.u.^3) 24406.0197
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 32768.0 32800 32736
PW_GRID| G-Rays 1024.0 1025 1023
PW_GRID| Real Space Points 32768.0 32768 32768
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -82 82 Points: 165
RS_GRID| Bounds 2 -82 82 Points: 165
RS_GRID| Bounds 3 -330 329 Points: 660
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 43
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 251.0 251 251
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -48 47 Points: 96
RS_GRID| Bounds 2 -48 47 Points: 96
RS_GRID| Bounds 3 -192 191 Points: 384
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 44
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 184.0 184 184
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -27 26 Points: 54
RS_GRID| Bounds 2 -27 26 Points: 54
RS_GRID| Bounds 3 -110 109 Points: 220
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -16 15 Points: 32
RS_GRID| Bounds 2 -16 15 Points: 32
RS_GRID| Bounds 3 -64 63 Points: 128
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
BFGS| Use rational function optimization for step estimation: NO
BFGS| Use model Hessian for initial guess: YES
BFGS| Restart Hessian: NO
BFGS| Trust radius: 0.472
*******************************************************************************
*** STARTING GEOMETRY OPTIMIZATION ***
*** BFGS ***
*******************************************************************************
Spin 1
Number of electrons: 1800
Number of occupied orbitals: 1800
Number of molecular orbitals: 1800
Spin 2
Number of electrons: 1800
Number of occupied orbitals: 1800
Number of molecular orbitals: 1800
Number of orbital functions: 6552
Number of independent orbital functions: 6552
Extrapolation method: initial_guess
*** WARNING in qs_initial_guess.F:310 :: User requested to restart the ***
*** wavefunction from the file named: Fe2O3_geo-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: Fe1
Electronic structure
Total number of core electrons 10.00
Total number of valence electrons 13.00
Total number of electrons 23.00
Multiplicity sextet
Alpha Electrons
S [ 1.00 1.00] 1.00
P [ 3.00] 3.00
D 5.00
Beta Electrons
S [ 1.00 1.00] 1.00
P [ 3.00] 3.00
D 0.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 2.32898 -120.462607026569
2 1.13452 -120.915192105190
3 0.406481E-01 -120.968110722822
4 0.383526E-02 -120.968206108608
5 0.866181E-03 -120.968206751239
6 0.544260E-03 -120.968206779350
7 0.479174E-03 -120.968206787554
8 0.475860E-04 -120.968206797771
9 0.263915E-04 -120.968206797899
10 0.168592E-04 -120.968206797927
11 0.126928E-04 -120.968206797932
12 0.391819E-04 -120.968206797877
13 0.313410E-05 -120.968206797938
14 0.243257E-05 -120.968206797939
15 0.181078E-05 -120.968206797939
16 0.135704E-05 -120.968206797939
17 0.104108E-05 -120.968206797939
18 0.822039E-07 -120.968206797939
Energy components [Hartree] Total Energy :: -120.968206797939
Band Energy :: -39.610702733702
Kinetic Energy :: 64.293684714399
Potential Energy :: -185.261891512338
Virial (-V/T) :: 2.881494385262
Core Energy :: -194.265630409762
XC Energy :: -11.805990374361
Coulomb Energy :: 85.103413986184
Total Pseudopotential Energy :: -258.599297577731
Local Pseudopotential Energy :: -236.070389028956
Nonlocal Pseudopotential Energy :: -22.528908548775
Confinement :: 0.399824535704
Orbital energies State Spin L Occupation Energy[a.u.] Energy[eV]
1 alpha 0 1.000 -5.017538 -136.534148
1 beta 0 1.000 -4.773507 -129.893736
1 alpha 1 3.000 -3.672834 -99.942885
1 beta 1 3.000 -3.436120 -93.501573
1 alpha 2 5.000 -1.698560 -46.220156
1 beta 2 0.000 -1.482697 -40.346248
Total Electron Density at R=0: 0.000186
Guess for atomic kind: Fe2
Electronic structure
Total number of core electrons 10.00
Total number of valence electrons 13.00
Total number of electrons 23.00
Multiplicity sextet
Alpha Electrons
S [ 1.00 1.00] 1.00
P [ 3.00] 3.00
D 0.00
Beta Electrons
S [ 1.00 1.00] 1.00
P [ 3.00] 3.00
D 5.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 2.32898 -120.462607026569
2 1.13452 -120.915192105190
3 0.406481E-01 -120.968110722822
4 0.383526E-02 -120.968206108608
5 0.866181E-03 -120.968206751239
6 0.544260E-03 -120.968206779350
7 0.479174E-03 -120.968206787554
8 0.475860E-04 -120.968206797771
9 0.263915E-04 -120.968206797899
10 0.168592E-04 -120.968206797927
11 0.126928E-04 -120.968206797932
12 0.391819E-04 -120.968206797877
13 0.313410E-05 -120.968206797938
14 0.243257E-05 -120.968206797939
15 0.181078E-05 -120.968206797939
16 0.135704E-05 -120.968206797939
17 0.104108E-05 -120.968206797939
18 0.822039E-07 -120.968206797939
Energy components [Hartree] Total Energy :: -120.968206797939
Band Energy :: -39.610702733702
Kinetic Energy :: 64.293684714399
Potential Energy :: -185.261891512338
Virial (-V/T) :: 2.881494385262
Core Energy :: -194.265630409762
XC Energy :: -11.805990374361
Coulomb Energy :: 85.103413986184
Total Pseudopotential Energy :: -258.599297577731
Local Pseudopotential Energy :: -236.070389028956
Nonlocal Pseudopotential Energy :: -22.528908548775
Confinement :: 0.399824535704
Orbital energies State Spin L Occupation Energy[a.u.] Energy[eV]
1 alpha 0 1.000 -4.773507 -129.893736
1 beta 0 1.000 -5.017538 -136.534148
1 alpha 1 3.000 -3.436120 -93.501573
1 beta 1 3.000 -3.672834 -99.942885
1 alpha 2 0.000 -1.482697 -40.346248
1 beta 2 5.000 -1.698560 -46.220156
Total Electron Density at R=0: 0.000186
Guess for atomic kind: O
Electronic structure
Total number of core electrons 2.00
Total number of valence electrons 8.00
Total number of electrons 10.00
Multiplicity singlet
Alpha Electrons
S [ 1.00] 1.00
P 3.00
Beta Electrons
S [ 1.00] 1.00
P 3.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 3.37174 -14.081661620061
2 4.06921 -12.684826158641
3 0.382429 -15.305937664796
4 0.108119 -15.317140310627
5 0.641131E-01 -15.317766788620
6 0.468021E-01 -15.317925502794
7 0.787987E-03 -15.318106532450
8 0.155539E-04 -15.318106584052
9 0.274236E-05 -15.318106584071
10 0.717653E-06 -15.318106584072
Energy components [Hartree] Total Energy :: -15.318106584072
Band Energy :: 3.949989618270
Kinetic Energy :: 12.164039709162
Potential Energy :: -27.482146293233
Virial (-V/T) :: 2.259294358644
Core Energy :: -31.877755408493
XC Energy :: -3.927796309774
Coulomb Energy :: 20.487445134196
Total Pseudopotential Energy :: -44.107948882120
Local Pseudopotential Energy :: -45.368452626969
Nonlocal Pseudopotential Energy :: 1.260503744849
Confinement :: 0.661537644654
Orbital energies State Spin L Occupation Energy[a.u.] Energy[eV]
1 alpha 0 1.000 0.116617 3.173305
1 beta 0 1.000 0.116617 3.173305
1 alpha 1 3.000 0.619459 16.856346
1 beta 1 3.000 0.619459 16.856346
Total Electron Density at R=0: 0.003866
Spin 1
Re-scaling the density matrix to get the right number of electrons for spin 1
# Electrons Trace(P) Scaling factor
1800 1800.000 1.000
Spin 2
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
1800 1800.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 173.8 0.00340682 -21203.8438908752 -2.12E+04
2 OT DIIS 0.15E+00 131.1 0.00177968 -21232.0850844980 -2.82E+01
3 OT DIIS 0.15E+00 130.1 0.00142678 -21238.1869557740 -6.10E+00
4 OT DIIS 0.15E+00 130.5 0.00518778 -21234.3102258710 3.88E+00
5 OT DIIS 0.15E+00 130.3 0.00216581 -21243.8368452498 -9.53E+00
6 OT DIIS 0.15E+00 130.5 0.00026434 -21246.2480165599 -2.41E+00
7 OT DIIS 0.15E+00 131.0 0.00027339 -21246.2918848907 -4.39E-02
8 OT DIIS 0.15E+00 131.7 0.00023627 -21246.3288318571 -3.69E-02
9 OT DIIS 0.15E+00 132.6 0.00006670 -21246.3705822319 -4.18E-02
10 OT DIIS 0.15E+00 132.4 0.00004018 -21246.3771477253 -6.57E-03
11 OT DIIS 0.15E+00 130.2 0.00003263 -21246.3801846476 -3.04E-03
12 OT DIIS 0.15E+00 130.5 0.00001754 -21246.3823778526 -2.19E-03
13 OT DIIS 0.15E+00 130.6 0.00001327 -21246.3827095992 -3.32E-04
14 OT DIIS 0.15E+00 131.1 0.00000568 -21246.3829354014 -2.26E-04
15 OT DIIS 0.15E+00 131.5 0.00000526 -21246.3829960181 -6.06E-05
16 OT DIIS 0.15E+00 131.4 0.00000307 -21246.3830368374 -4.08E-05
17 OT DIIS 0.15E+00 130.9 0.00000264 -21246.3830641824 -2.73E-05
18 OT DIIS 0.15E+00 130.8 0.00000198 -21246.3830711580 -6.98E-06
19 OT DIIS 0.15E+00 130.4 0.00000141 -21246.3830751754 -4.02E-06
20 OT DIIS 0.15E+00 131.0 0.00000092 -21246.3830773169 -2.14E-06
*** SCF run converged in 20 steps ***
Electronic density on regular grids: -3599.9999999920 0.0000000080
Core density on regular grids: 3599.9999999991 -0.0000000009
Total charge density on r-space grids: 0.0000000071
Total charge density g-space grids: 0.0000000071
Overlap energy of the core charge distribution: 0.00000000000048
Self energy of the core charge distribution: -37856.16740670888248
Core Hamiltonian energy: 10633.68141409791315
Hartree energy: 8640.68143408077776
Exchange-correlation energy: -2676.26903139258684
DFT+U energy: 11.69051260585110
Total energy: -21246.38307731692839
outer SCF iter = 1 RMS gradient = 0.92E-06 energy = -21246.3830773169
outer SCF loop converged in 1 iterations or 20 steps
Integrated absolute spin density : 611.1518686388
Ideal and single determinant S**2 : 0.000000 337.314598
*******************************************************************************
** **
** ######## ####### ####### ######## ####### ######## **
** ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ###### ####### ## **
** ## ## ## ## ## ## ## ## **
** ## ####### ####### ## ## ## **
** **
*******************************************************************************
KERNEL| FULL
FUNCTIONAL| PBE:
FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
FUNCTIONAL| pp. 3865-3868, (1996){spin polarized}
KERNEL| Spin symmetry of excitations Unrestricted
TDDFPT| Number of states calculated 2
TDDFPT| Number of Davidson iterations 200
TDDFPT| Davidson iteration convergence 0.367E-06
TDDFPT| Max. number of Krylov space vectors 5000
-------------------------------------------------------------------------------
- TDDFPT Initial Guess -
-------------------------------------------------------------------------------
State Occupied -> Virtual Excitation
number orbital orbital energy (eV)
-------------------------------------------------------------------------------
1 1800 (alp) 1801 (alp) 1.85662
2 1799 (alp) 1801 (alp) 1.93966
Number of active states: 17107200
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- TDDFPT WAVEFUNCTION OPTIMIZATION -
-------------------------------------------------------------------------------
Step Time Convergence Conv. states
-------------------------------------------------------------------------------
State Exc. energy (eV) Convergence (eV)
1 1.8566646 4.1144E-05
2 1.9397691 1.0963E-04
1 220.7 4.0288E-06 0
State Exc. energy (eV) Convergence (eV)
1 1.8566270 -3.7602E-05
2 1.9396622 -1.0683E-04
2 221.5 3.9259E-06 0
State Exc. energy (eV) Convergence (eV)
1 1.8566247 -2.2967E-06
2 1.9396551 -7.1164E-06
3 194.4 2.6152E-07 2
------------------------- Restart Davidson iterations -------------------------
State Exc. energy (eV) Convergence (eV)
1 1.8566247 7.5527E-16
2 1.9396551 -1.0574E-14
4 193.8 3.8858E-16 2
-------------------------------------------------------------------------------
- TDDFPT run converged in 4 iteration(s)
-------------------------------------------------------------------------------
U-TDDFPT states of multiplicity 1
Transition dipoles calculated using velocity formulation
State Excitation Transition dipole (a.u.) Oscillator
number energy (eV) x y z strength (a.u.)
------------------------------------------------------------------------
TDDFPT| 1 1.85662 8.6543E-03 9.0650E-03 1.5645E-02 1.82778E-05
TDDFPT| 2 1.93966 3.2635E-03 1.6254E-03 1.2040E-02 7.52083E-06
TDDFPT : CheckSum = 0.986726E-01
-------------------------------------------------------------------------------
- Excitation analysis -
-------------------------------------------------------------------------------
State Occupied Virtual Excitation
number orbital orbital amplitude
-------------------------------------------------------------------------------
1 1.85662 eV
1800 (alp) 1801 (alp) 0.999997
2 1.93966 eV
1799 (alp) 1801 (alp) -0.999982
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- Natural Orbital analysis -
-------------------------------------------------------------------------------
STATE NR. 1 1.85662 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 1.00000 Sum Eigv: 1.00000
STATE NR. 2 1.93966 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.99999 Sum Eigv: 0.99999
-------------------------------------------------------------------------------
Calculate properties for state: 1 with excitation energy 1.85662 eV
DEBUG:: Px*dKh[X] -0.00000000 -0.00000000 -0.00000000
DEBUG:: Px*dKf[X] 0.00000000 0.00000000 -0.00000000
DEBUG:: P*dKg[X] -0.00000000 0.00000000 -0.00000000
DEBUG:: Wx*dS -0.00000160 -0.00000044 -0.00000193
DEBUG:: xWx*dS 0.00000006 0.00000004 0.00000002
DEBUG:: WK*dS 0.00000000 0.00000000 0.00000000
DEBUG:: Excitation Force -0.00000154 -0.00000039 -0.00000191
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 371245 cutoff [a.u.] 150.00
count for grid 2: 217844 cutoff [a.u.] 50.00
count for grid 3: 199966 cutoff [a.u.] 16.67
count for grid 4: 336 cutoff [a.u.] 5.56
total gridlevel count : 789391
!--------------------------- Excited State Energy ----------------------------!
Excitation Energy [Hartree] 0.0682297070
Total Energy [Hartree] ****************
!-----------------------------------------------------------------------------!
!--------------------------- Excited State Forces ----------------------------!
Iteration Method Restart Stepsize Convergence Time
------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.0008460339 49.50
2 PCG F 0.27E+00 0.0001193586 236.65
3 PCG F 0.20E+00 0.0000094934 423.24
4 PCG F 0.41E+00 0.0000064487 610.24
5 PCG F 0.32E+00 0.0000055569 797.83
6 PCG F 0.27E+00 0.0000017308 984.30
7 PCG F 0.34E+00 0.0000009194 1172.42
8 PCG F 0.28E+00 0.0000005126 1358.57
9 PCG F 0.29E+00 0.0000002388 1545.99
10 PCG F 0.39E+00 0.0000001705 1732.04
11 PCG F 0.25E+00 0.0000000675 1918.17
12 PCG F 0.33E+00 0.0000000379 2105.24
13 PCG F 0.34E+00 0.0000000256 2291.51
14 PCG F 0.31E+00 0.0000000149 2478.41
15 PCG F 0.33E+00 0.0000000064 2665.43
16 PCG F 0.28E+00 0.0000000034 2853.03
17 PCG F 0.33E+00 0.0000000021 3038.97
18 PCG F 0.34E+00 0.0000000012 3228.47
19 PCG F 0.30E+00 0.0000000006 3414.87
20 PCG F 0.29E+00 0.0000000003 3601.53
21 PCG F 0.33E+00 0.0000000002 3786.72
22 PCG F 0.31E+00 0.0000000001 3972.36
23 PCG F 0.30E+00 0.0000000001 4158.32
The linear solver converged in 23 iterations.
DEBUG:: Pz*dT 0.00016988 -0.00004114 -0.01006847
DEBUG:: Pz*dHppl -0.00000729 0.00000203 0.00055948
DEBUG:: Pz*dHppnl -0.00001215 -0.00000229 0.00018877
DEBUG:: Force Pz*dHcore 0.00015045 -0.00004140 -0.00932022
DEBUG:: Pz*dVhxc -0.00038408 0.00013312 0.02439416
DEBUG:: Vh(rhoz)*dncore -0.00023242 0.00004252 0.01669268
DEBUG:: Pin*dK*rhoz 0.00040838 -0.00009519 -0.02789965
DEBUG:: Force Pin*V(rhoz) -0.00020812 0.00008045 0.01318720
DEBUG:: Wz*dS -0.00006445 -0.00000389 0.00390087
DEBUG:: Response Force -0.00012213 0.00003516 0.00776785
DEBUG:: Total Force -0.00012213 0.00003516 0.00776785
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -21246.340528455712047
-------- Informations at step = 0 ------------
Optimization Method = BFGS
Total Energy = -21246.3405284557
Used time = 8995.591
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 1
--------------------------
Spin 1
Number of electrons: 1800
Number of occupied orbitals: 1800
Number of molecular orbitals: 1800
Spin 2
Number of electrons: 1800
Number of occupied orbitals: 1800
Number of molecular orbitals: 1800
Number of orbital functions: 6552
Number of independent orbital functions: 6552
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
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 171.3 0.00011911 -21246.3435909479 -2.12E+04
2 OT DIIS 0.15E+00 127.1 0.00010552 -21246.3548152620 -1.12E-02
3 OT DIIS 0.15E+00 128.7 0.00003349 -21246.3657864676 -1.10E-02
4 OT DIIS 0.15E+00 128.1 0.00001905 -21246.3700972834 -4.31E-03
5 OT DIIS 0.15E+00 128.9 0.00000372 -21246.3718682747 -1.77E-03
6 OT DIIS 0.15E+00 128.7 0.00000228 -21246.3718970821 -2.88E-05
7 OT DIIS 0.15E+00 128.9 0.00000105 -21246.3719142126 -1.71E-05
8 OT DIIS 0.15E+00 129.5 0.00000068 -21246.3719185292 -4.32E-06
*** SCF run converged in 8 steps ***
Electronic density on regular grids: -3599.9999999834 0.0000000166
Core density on regular grids: 3599.9999999991 -0.0000000009
Total charge density on r-space grids: 0.0000000157
Total charge density g-space grids: 0.0000000157
Overlap energy of the core charge distribution: 0.00000000000045
Self energy of the core charge distribution: -37856.16740670888248
Core Hamiltonian energy: 10633.67707803075427
Hartree energy: 8640.69176271889592
Exchange-correlation energy: -2676.26549949188302
DFT+U energy: 11.69214692189195
Excited State energy: 0.06822970701029
Total energy: -21246.37191852922479
outer SCF iter = 1 RMS gradient = 0.68E-06 energy = -21246.3719185292
outer SCF loop converged in 1 iterations or 8 steps
Integrated absolute spin density : 611.1218365682
Ideal and single determinant S**2 : 0.000000 337.292834
*******************************************************************************
** **
** ######## ####### ####### ######## ####### ######## **
** ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ###### ####### ## **
** ## ## ## ## ## ## ## ## **
** ## ####### ####### ## ## ## **
** **
*******************************************************************************
KERNEL| FULL
FUNCTIONAL| PBE:
FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
FUNCTIONAL| pp. 3865-3868, (1996){spin polarized}
KERNEL| Spin symmetry of excitations Unrestricted
TDDFPT| Number of states calculated 2
TDDFPT| Number of Davidson iterations 200
TDDFPT| Davidson iteration convergence 0.367E-06
TDDFPT| Max. number of Krylov space vectors 5000
-------------------------------------------------------------------------------
- TDDFPT Initial Guess -
-------------------------------------------------------------------------------
State Occupied -> Virtual Excitation
number orbital orbital energy (eV)
-------------------------------------------------------------------------------
1 1800 (alp) 1801 (alp) 0.73169
2 1800 (alp) 1802 (alp) 0.85804
Number of active states: 17107200
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- TDDFPT WAVEFUNCTION OPTIMIZATION -
-------------------------------------------------------------------------------
Step Time Convergence Conv. states
-------------------------------------------------------------------------------
State Exc. energy (eV) Convergence (eV)
1 0.7316903 5.0925E-07
2 0.8580357 3.6183E-07
1 194.8 1.8715E-08 2
------------------------- Restart Davidson iterations -------------------------
State Exc. energy (eV) Convergence (eV)
1 0.7316903 -2.3602E-15
2 0.8580357 -1.6994E-15
2 193.6 8.6736E-17 2
-------------------------------------------------------------------------------
- TDDFPT run converged in 2 iteration(s)
-------------------------------------------------------------------------------
U-TDDFPT states of multiplicity 1
Transition dipoles calculated using velocity formulation
State Excitation Transition dipole (a.u.) Oscillator
number energy (eV) x y z strength (a.u.)
------------------------------------------------------------------------
TDDFPT| 1 0.73169 3.8987E-04 9.2759E-04 2.6710E-03 1.46035E-07
TDDFPT| 2 0.85804 1.8135E-03 1.4553E-03 5.7248E-04 1.20550E-07
TDDFPT : CheckSum = 0.414404E-01
-------------------------------------------------------------------------------
- Excitation analysis -
-------------------------------------------------------------------------------
State Occupied Virtual Excitation
number orbital orbital amplitude
-------------------------------------------------------------------------------
1 0.73169 eV
1800 (alp) 1801 (alp) 1.000000
2 0.85804 eV
1800 (alp) 1802 (alp) -1.000000
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- Natural Orbital analysis -
-------------------------------------------------------------------------------
STATE NR. 1 0.73169 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 1.00000 Sum Eigv: 1.00000
STATE NR. 2 0.85804 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 1.00000 Sum Eigv: 1.00000
-------------------------------------------------------------------------------
Calculate properties for state: 1 with excitation energy 0.73169 eV
DEBUG:: Px*dKh[X] 0.00000000 0.00000000 0.00000000
DEBUG:: Px*dKf[X] -0.00000000 -0.00000000 -0.00000000
DEBUG:: P*dKg[X] 0.00000000 -0.00000000 0.00000000
DEBUG:: Wx*dS -0.00000059 0.00000017 -0.00000031
DEBUG:: xWx*dS 0.00000000 0.00000000 0.00000000
DEBUG:: WK*dS -0.00000000 0.00000000 -0.00000000
DEBUG:: Excitation Force -0.00000059 0.00000017 -0.00000031
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 370583 cutoff [a.u.] 150.00
count for grid 2: 218016 cutoff [a.u.] 50.00
count for grid 3: 200171 cutoff [a.u.] 16.67
count for grid 4: 336 cutoff [a.u.] 5.56
total gridlevel count : 789106
!--------------------------- Excited State Energy ----------------------------!
Excitation Energy [Hartree] 0.0268891260
Total Energy [Hartree] ****************
!-----------------------------------------------------------------------------!
!--------------------------- Excited State Forces ----------------------------!
Iteration Method Restart Stepsize Convergence Time
------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.0009586845 51.29
2 PCG F 0.27E+00 0.0001339142 237.66
3 PCG F 0.20E+00 0.0000116441 425.68
4 PCG F 0.36E+00 0.0000080181 613.10
5 PCG F 0.29E+00 0.0000066385 798.91
6 PCG F 0.29E+00 0.0000023712 986.93
7 PCG F 0.29E+00 0.0000012234 1174.49
8 PCG F 0.29E+00 0.0000006895 1360.77
9 PCG F 0.26E+00 0.0000003341 1547.67
10 PCG F 0.35E+00 0.0000002343 1732.92
11 PCG F 0.27E+00 0.0000001142 1919.78
12 PCG F 0.27E+00 0.0000000567 2105.92
13 PCG F 0.36E+00 0.0000000360 2292.93
14 PCG F 0.31E+00 0.0000000265 2479.86
15 PCG F 0.30E+00 0.0000000122 2665.82
16 PCG F 0.29E+00 0.0000000062 2852.26
17 PCG F 0.30E+00 0.0000000040 3037.78
18 PCG F 0.31E+00 0.0000000025 3223.75
19 PCG F 0.30E+00 0.0000000015 3409.30
20 PCG F 0.29E+00 0.0000000008 3595.32
21 PCG F 0.30E+00 0.0000000005 3782.70
22 PCG F 0.32E+00 0.0000000003 3969.40
23 PCG F 0.30E+00 0.0000000002 4155.50
24 PCG F 0.31E+00 0.0000000001 4341.15
25 PCG F 0.30E+00 0.0000000001 4526.94
The linear solver converged in 25 iterations.
DEBUG:: Pz*dT 0.00010792 -0.00002805 -0.01015544
DEBUG:: Pz*dHppl -0.00000418 0.00000129 0.00056300
DEBUG:: Pz*dHppnl -0.00001263 -0.00000091 0.00021337
DEBUG:: Force Pz*dHcore 0.00009112 -0.00002767 -0.00937907
DEBUG:: Pz*dVhxc -0.00023662 0.00010057 0.02513460
DEBUG:: Vh(rhoz)*dncore -0.00015862 0.00003617 0.01657739
DEBUG:: Pin*dK*rhoz 0.00026719 -0.00006917 -0.02806139
DEBUG:: Force Pin*V(rhoz) -0.00012805 0.00006756 0.01365060
DEBUG:: Wz*dS -0.00004008 -0.00001444 0.00363057
DEBUG:: Response Force -0.00007701 0.00002546 0.00790210
DEBUG:: Total Force -0.00007701 0.00002546 0.00790210
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -21246.370727732824889
-------- Informations at step = 1 ------------
Optimization Method = BFGS
Total Energy = -21246.3707277328
Real energy change = -0.0301992771
Predicted change in energy = -0.0237055560
Scaling factor = 0.0000000000
Step size = 0.0513739561
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 7311.197
Convergence check :
Max. step size = 0.0513739561
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0130915645
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = NO
Max. gradient = 0.0118357143
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0019889526
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
Estimated peak process memory after this step [MiB] 7780
--------------------------
OPTIMIZATION STEP: 2
--------------------------
Spin 1
Number of electrons: 1800
Number of occupied orbitals: 1800
Number of molecular orbitals: 1800
Spin 2
Number of electrons: 1800
Number of occupied orbitals: 1800
Number of molecular orbitals: 1800
Number of orbital functions: 6552
Number of independent orbital functions: 6552
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
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 171.0 0.00007309 -21246.3410803152 -2.12E+04
2 OT DIIS 0.15E+00 128.2 0.00006020 -21246.3466768042 -5.60E-03
3 OT DIIS 0.15E+00 128.0 0.00002309 -21246.3506115638 -3.93E-03
4 OT DIIS 0.15E+00 129.5 0.00001243 -21246.3527994959 -2.19E-03
5 OT DIIS 0.15E+00 128.9 0.00000219 -21246.3535295762 -7.30E-04
6 OT DIIS 0.15E+00 128.8 0.00000133 -21246.3535426324 -1.31E-05
7 OT DIIS 0.15E+00 128.6 0.00000056 -21246.3535471605 -4.53E-06
*** SCF run converged in 7 steps ***
Electronic density on regular grids: -3599.9999999834 0.0000000166
Core density on regular grids: 3599.9999999991 -0.0000000009
Total charge density on r-space grids: 0.0000000157
Total charge density g-space grids: 0.0000000157
Overlap energy of the core charge distribution: 0.00000000000046
Self energy of the core charge distribution: -37856.16740670888248
Core Hamiltonian energy: 10633.74380788556300
Hartree energy: 8640.64119998627575
Exchange-correlation energy: -2676.26719352269174
DFT+U energy: 11.69604519926727
Excited State energy: 0.02688912604759
Total energy: -21246.35354716046641
outer SCF iter = 1 RMS gradient = 0.56E-06 energy = -21246.3535471605
outer SCF loop converged in 1 iterations or 7 steps
Integrated absolute spin density : 611.0537055614
Ideal and single determinant S**2 : 0.000000 337.244258
*******************************************************************************
** **
** ######## ####### ####### ######## ####### ######## **
** ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ###### ####### ## **
** ## ## ## ## ## ## ## ## **
** ## ####### ####### ## ## ## **
** **
*******************************************************************************
KERNEL| FULL
FUNCTIONAL| PBE:
FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
FUNCTIONAL| pp. 3865-3868, (1996){spin polarized}
KERNEL| Spin symmetry of excitations Unrestricted
TDDFPT| Number of states calculated 2
TDDFPT| Number of Davidson iterations 200
TDDFPT| Davidson iteration convergence 0.367E-06
TDDFPT| Max. number of Krylov space vectors 5000
-------------------------------------------------------------------------------
- TDDFPT Initial Guess -
-------------------------------------------------------------------------------
State Occupied -> Virtual Excitation
number orbital orbital energy (eV)
-------------------------------------------------------------------------------
1 1800 (alp) 1801 (alp) 0.06630
2 1800 (alp) 1802 (alp) 0.23871
Number of active states: 17107200
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- TDDFPT WAVEFUNCTION OPTIMIZATION -
-------------------------------------------------------------------------------
Step Time Convergence Conv. states
-------------------------------------------------------------------------------
State Exc. energy (eV) Convergence (eV)
1 0.0663136 1.0272E-05
2 0.2387079 1.9607E-07
1 220.3 3.7749E-07 1
State Exc. energy (eV) Convergence (eV)
1 0.0663060 -7.6295E-06
2 0.2387076 -2.4503E-07
2 195.4 2.8038E-07 2
------------------------- Restart Davidson iterations -------------------------
State Exc. energy (eV) Convergence (eV)
1 0.0663060 -3.4223E-15
2 0.2387076 -4.5788E-15
3 194.5 1.6827E-16 2
-------------------------------------------------------------------------------
- TDDFPT run converged in 3 iteration(s)
-------------------------------------------------------------------------------
U-TDDFPT states of multiplicity 1
Transition dipoles calculated using velocity formulation
State Excitation Transition dipole (a.u.) Oscillator
number energy (eV) x y z strength (a.u.)
------------------------------------------------------------------------
TDDFPT| 1 0.06631 5.0451E-03 9.3770E-03 2.2496E-02 1.00630E-06
TDDFPT| 2 0.23871 4.8180E-03 2.2455E-03 2.0084E-03 1.88836E-07
TDDFPT : CheckSum = 0.910448E-02
-------------------------------------------------------------------------------
- Excitation analysis -
-------------------------------------------------------------------------------
State Occupied Virtual Excitation
number orbital orbital amplitude
-------------------------------------------------------------------------------
1 0.06631 eV
1800 (alp) 1801 (alp) -1.000000
2 0.23871 eV
1800 (alp) 1802 (alp) 1.000000
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- Natural Orbital analysis -
-------------------------------------------------------------------------------
STATE NR. 1 0.06631 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 1.00000 Sum Eigv: 1.00000
STATE NR. 2 0.23871 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 1.00000 Sum Eigv: 1.00000
-------------------------------------------------------------------------------
Calculate properties for state: 1 with excitation energy 0.06631 eV
DEBUG:: Px*dKh[X] 0.00000000 0.00000000 -0.00000000
DEBUG:: Px*dKf[X] -0.00000000 0.00000000 -0.00000000
DEBUG:: P*dKg[X] 0.00000000 -0.00000000 -0.00000000
DEBUG:: Wx*dS -0.00000014 0.00000014 -0.00000014
DEBUG:: xWx*dS 0.00000000 0.00000000 0.00000000
DEBUG:: WK*dS -0.00000000 -0.00000000 0.00000000
DEBUG:: Excitation Force -0.00000014 0.00000014 -0.00000014
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 370553 cutoff [a.u.] 150.00
count for grid 2: 218083 cutoff [a.u.] 50.00
count for grid 3: 200233 cutoff [a.u.] 16.67
count for grid 4: 336 cutoff [a.u.] 5.56
total gridlevel count : 789205
!--------------------------- Excited State Energy ----------------------------!
Excitation Energy [Hartree] 0.0024366991
Total Energy [Hartree] ****************
!-----------------------------------------------------------------------------!
!--------------------------- Excited State Forces ----------------------------!
Iteration Method Restart Stepsize Convergence Time
------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.0010101354 51.32
2 PCG F 0.27E+00 0.0001402227 237.34
3 PCG F 0.20E+00 0.0000132066 423.34
4 PCG F 0.33E+00 0.0000088226 609.31
5 PCG F 0.28E+00 0.0000072192 796.61
6 PCG F 0.30E+00 0.0000028914 982.97
7 PCG F 0.27E+00 0.0000013721 1168.72
8 PCG F 0.29E+00 0.0000008469 1355.01
9 PCG F 0.25E+00 0.0000003918 1541.51
10 PCG F 0.36E+00 0.0000002901 1728.30
11 PCG F 0.26E+00 0.0000001504 1914.55
12 PCG F 0.28E+00 0.0000000760 2100.31
13 PCG F 0.34E+00 0.0000000512 2287.11
14 PCG F 0.30E+00 0.0000000384 2472.97
15 PCG F 0.31E+00 0.0000000211 2659.21
16 PCG F 0.28E+00 0.0000000114 2845.09
17 PCG F 0.31E+00 0.0000000085 3031.49
18 PCG F 0.31E+00 0.0000000063 3216.71
19 PCG F 0.34E+00 0.0000000049 3403.92
20 PCG F 0.32E+00 0.0000000038 3589.96
21 PCG F 0.34E+00 0.0000000035 3776.12
22 PCG F 0.36E+00 0.0000000036 3963.71
23 PCG F 0.36E+00 0.0000000038 4150.04
24 PCG F 0.39E+00 0.0000000045 4336.09
25 PCG F 0.38E+00 0.0000000048 4521.89
26 PCG F 0.42E+00 0.0000000060 4708.44
27 PCG F 0.39E+00 0.0000000064 4894.31
28 PCG F 0.43E+00 0.0000000080 5083.46
29 PCG F 0.41E+00 0.0000000087 5269.12
30 PCG F 0.35E+00 0.0000000083 5455.45
31 PCG F 0.37E+00 0.0000000075 5641.62
32 PCG F 0.36E+00 0.0000000072 5828.02
33 PCG F 0.35E+00 0.0000000065 6014.40
34 PCG F 0.35E+00 0.0000000054 6200.00
35 PCG F 0.31E+00 0.0000000043 6386.47
36 PCG F 0.31E+00 0.0000000030 6572.23
37 PCG F 0.35E+00 0.0000000025 6758.64
38 PCG F 0.31E+00 0.0000000019 6944.83
39 PCG F 0.31E+00 0.0000000014 7131.55
40 PCG F 0.33E+00 0.0000000011 7317.82
41 PCG F 0.31E+00 0.0000000009 7504.34
42 PCG F 0.32E+00 0.0000000007 7691.23
43 PCG F 0.34E+00 0.0000000006 7877.35
44 PCG F 0.33E+00 0.0000000005 8063.51
45 PCG F 0.34E+00 0.0000000004 8249.86
46 PCG F 0.34E+00 0.0000000003 8435.92
47 PCG F 0.35E+00 0.0000000003 8621.68
48 PCG F 0.37E+00 0.0000000002 8808.70
49 PCG F 0.34E+00 0.0000000002 8994.54
50 PCG F 0.33E+00 0.0000000002 9181.09
51 PCG T 0.37E+00 0.0000000001 9549.29
52 PCG F 0.33E+00 0.0000000001 9735.40
53 PCG F 0.31E+00 0.0000000001 9921.55
The linear solver converged in 53 iterations.
DEBUG:: Pz*dT 0.00009324 -0.00002609 -0.01005289
DEBUG:: Pz*dHppl -0.00000361 0.00000017 0.00055741
DEBUG:: Pz*dHppnl -0.00001308 0.00000308 0.00021997
DEBUG:: Force Pz*dHcore 0.00007656 -0.00002284 -0.00927552
DEBUG:: Pz*dVhxc -0.00019248 0.00009951 0.02501791
DEBUG:: Vh(rhoz)*dncore -0.00016038 0.00000839 0.01636979
DEBUG:: Pin*dK*rhoz 0.00024786 -0.00005157 -0.02774504
DEBUG:: Force Pin*V(rhoz) -0.00010500 0.00005633 0.01364265
DEBUG:: Wz*dS -0.00003651 -0.00001005 0.00347187
DEBUG:: Response Force -0.00006495 0.00002344 0.00783900
DEBUG:: Total Force -0.00006495 0.00002344 0.00783900
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -21246.376774324180587
-------- Informations at step = 2 ------------
Optimization Method = BFGS
Total Energy = -21246.3767743242
Real energy change = -0.0060465914
Predicted change in energy = -0.0056516336
Scaling factor = 0.0000000000
Step size = 0.0442534231
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 12804.708
Convergence check :
Max. step size = 0.0442534231
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0065103581
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = NO
Max. gradient = 0.0059132081
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0006541473
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
Estimated peak process memory after this step [MiB] 7962
--------------------------
OPTIMIZATION STEP: 3
--------------------------
Spin 1
Number of electrons: 1800
Number of occupied orbitals: 1800
Number of molecular orbitals: 1800
Spin 2
Number of electrons: 1800
Number of occupied orbitals: 1800
Number of molecular orbitals: 1800
Number of orbital functions: 6552
Number of independent orbital functions: 6552
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
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 169.4 0.00003191 -21246.3461488625 -2.12E+04
2 OT DIIS 0.15E+00 128.3 0.00002408 -21246.3478648260 -1.72E-03
3 OT DIIS 0.15E+00 128.9 0.00001312 -21246.3486392909 -7.74E-04
4 OT DIIS 0.15E+00 129.0 0.00000610 -21246.3493957827 -7.56E-04
5 OT DIIS 0.15E+00 128.0 0.00000178 -21246.3495478531 -1.52E-04
6 OT DIIS 0.15E+00 129.1 0.00000102 -21246.3495561856 -8.33E-06
7 OT DIIS 0.15E+00 128.8 0.00000043 -21246.3495592683 -3.08E-06
*** SCF run converged in 7 steps ***
Electronic density on regular grids: -3599.9999999834 0.0000000166
Core density on regular grids: 3599.9999999991 -0.0000000009
Total charge density on r-space grids: 0.0000000157
Total charge density g-space grids: 0.0000000157
Overlap energy of the core charge distribution: 0.00000000000047
Self energy of the core charge distribution: -37856.16740670888248
Core Hamiltonian energy: 10633.77509979747265
Hartree energy: 8640.61707633054539
Exchange-correlation energy: -2676.27115517564016
DFT+U energy: 11.69682648820969
Excited State energy: 0.00243669908785
Total energy: -21246.34955926829571
outer SCF iter = 1 RMS gradient = 0.43E-06 energy = -21246.3495592683
outer SCF loop converged in 1 iterations or 7 steps
Integrated absolute spin density : 611.0168936094
Ideal and single determinant S**2 : 0.000000 337.228072
*******************************************************************************
** **
** ######## ####### ####### ######## ####### ######## **
** ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ###### ####### ## **
** ## ## ## ## ## ## ## ## **
** ## ####### ####### ## ## ## **
** **
*******************************************************************************
KERNEL| FULL
FUNCTIONAL| PBE:
FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
FUNCTIONAL| pp. 3865-3868, (1996){spin polarized}
KERNEL| Spin symmetry of excitations Unrestricted
TDDFPT| Number of states calculated 2
TDDFPT| Number of Davidson iterations 200
TDDFPT| Davidson iteration convergence 0.367E-06
TDDFPT| Max. number of Krylov space vectors 5000
-------------------------------------------------------------------------------
- TDDFPT Initial Guess -
-------------------------------------------------------------------------------
State Occupied -> Virtual Excitation
number orbital orbital energy (eV)
-------------------------------------------------------------------------------
1 1800 (alp) 1801 (alp) 0.07801
2 1800 (alp) 1802 (alp) 0.20542
Number of active states: 17107200
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- TDDFPT WAVEFUNCTION OPTIMIZATION -
-------------------------------------------------------------------------------
Step Time Convergence Conv. states
-------------------------------------------------------------------------------
State Exc. energy (eV) Convergence (eV)
1 0.0780161 7.2903E-06
2 0.0905059 -1.1491E-01
1 221.1 4.2230E-03 1
State Exc. energy (eV) Convergence (eV)
1 0.0666164 -1.1400E-02
2 0.0780107 -1.2495E-02
2 222.4 4.5919E-04 0
State Exc. energy (eV) Convergence (eV)
1 0.0600574 -6.5589E-03
2 0.0780106 -1.1159E-07
3 223.3 2.4104E-04 1
State Exc. energy (eV) Convergence (eV)
1 0.0522938 -7.7637E-03
2 0.0780106 -1.9620E-08
4 222.7 2.8531E-04 1
State Exc. energy (eV) Convergence (eV)
1 0.0519141 -3.7961E-04
2 0.0780106 -1.9059E-08
5 221.7 1.3950E-05 1
State Exc. energy (eV) Convergence (eV)
1 0.0518397 -7.4430E-05
2 0.0780106 -1.0032E-08
6 222.3 2.7353E-06 1
State Exc. energy (eV) Convergence (eV)
1 0.0517834 -5.6306E-05
2 0.0780105 -4.7914E-09
7 222.8 2.0692E-06 1
State Exc. energy (eV) Convergence (eV)
1 0.0517688 -1.4610E-05
2 0.0780105 -1.8071E-09
8 222.3 5.3691E-07 1
State Exc. energy (eV) Convergence (eV)
1 0.0517620 -6.7616E-06
2 0.0780105 -4.2797E-10
9 195.2 2.4849E-07 2
------------------------- Restart Davidson iterations -------------------------
State Exc. energy (eV) Convergence (eV)
1 0.0517620 8.1309E-15
2 0.0780105 -7.2104E-15
10 197.0 2.9881E-16 2
-------------------------------------------------------------------------------
- TDDFPT run converged in 10 iteration(s)
-------------------------------------------------------------------------------
U-TDDFPT states of multiplicity 1
Transition dipoles calculated using velocity formulation
State Excitation Transition dipole (a.u.) Oscillator
number energy (eV) x y z strength (a.u.)
------------------------------------------------------------------------
TDDFPT| 1 0.05176 1.6005E+00 2.1589E-01 1.4940E-01 3.33600E-03
TDDFPT| 2 0.07801 5.7007E-03 1.0752E-02 1.9644E-02 1.02056E-06
TDDFPT : CheckSum = 0.344052E-02
-------------------------------------------------------------------------------
- Excitation analysis -
-------------------------------------------------------------------------------
State Occupied Virtual Excitation
number orbital orbital amplitude
-------------------------------------------------------------------------------
1 0.05176 eV
1800 (alp) 1802 (alp) 0.984433
1800 (alp) 1806 (alp) -0.092622
1800 (alp) 1803 (alp) 0.063863
2 0.07801 eV
1800 (alp) 1801 (alp) -0.999999
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- Natural Orbital analysis -
-------------------------------------------------------------------------------
STATE NR. 1 0.05176 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.99710 Sum Eigv: 0.99710
STATE NR. 2 0.07801 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 1.00000 Sum Eigv: 1.00000
-------------------------------------------------------------------------------
Calculate properties for state: 1 with excitation energy 0.05176 eV
DEBUG:: Px*dKh[X] 0.00000001 0.00000000 -0.00000000
DEBUG:: Px*dKf[X] 0.00000000 0.00000000 -0.00000000
DEBUG:: P*dKg[X] -0.00000000 -0.00000000 0.00000000
DEBUG:: Wx*dS -0.00000015 -0.00000024 0.00000017
DEBUG:: xWx*dS 0.00000007 -0.00000008 0.00000016
DEBUG:: WK*dS -0.00000001 -0.00000001 0.00000001
DEBUG:: Excitation Force -0.00000009 -0.00000032 0.00000033
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 370500 cutoff [a.u.] 150.00
count for grid 2: 218084 cutoff [a.u.] 50.00
count for grid 3: 200225 cutoff [a.u.] 16.67
count for grid 4: 336 cutoff [a.u.] 5.56
total gridlevel count : 789145
!--------------------------- Excited State Energy ----------------------------!
Excitation Energy [Hartree] 0.0019022200
Total Energy [Hartree] ****************
!-----------------------------------------------------------------------------!
!--------------------------- Excited State Forces ----------------------------!
Iteration Method Restart Stepsize Convergence Time
------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.0000093175 51.30
2 PCG F 0.28E+00 0.0000029041 237.02
3 PCG F 0.22E+00 0.0000015459 422.32
4 PCG F 0.37E+00 0.0000011639 607.53
5 PCG F 0.28E+00 0.0000006357 794.57
6 PCG F 0.27E+00 0.0000003192 980.41
7 PCG F 0.27E+00 0.0000001654 1166.00
8 PCG F 0.33E+00 0.0000001009 1352.24
9 PCG F 0.27E+00 0.0000000596 1538.38
10 PCG F 0.30E+00 0.0000000352 1724.47
11 PCG F 0.32E+00 0.0000000155 1910.38
12 PCG F 0.30E+00 0.0000000124 2098.44
13 PCG F 0.27E+00 0.0000000071 2284.38
14 PCG F 0.34E+00 0.0000000048 2470.64
15 PCG F 0.31E+00 0.0000000028 2657.25
16 PCG F 0.22E+00 0.0000000011 2843.40
17 PCG F 0.30E+00 0.0000000008 3029.14
18 PCG F 0.31E+00 0.0000000006 3215.06
19 PCG F 0.29E+00 0.0000000004 3400.98
20 PCG F 0.30E+00 0.0000000002 3587.48
21 PCG F 0.27E+00 0.0000000001 3773.65
22 PCG F 0.28E+00 0.0000000001 3959.25
The linear solver converged in 22 iterations.
DEBUG:: Pz*dT 0.00004184 0.00001239 -0.00004383
DEBUG:: Pz*dHppl -0.00000247 -0.00000072 0.00000311
DEBUG:: Pz*dHppnl 0.00000116 0.00000054 -0.00000220
DEBUG:: Force Pz*dHcore 0.00004053 0.00001221 -0.00004292
DEBUG:: Pz*dVhxc -0.00010435 -0.00003115 0.00016098
DEBUG:: Vh(rhoz)*dncore -0.00006231 -0.00001543 0.00011230
DEBUG:: Pin*dK*rhoz 0.00010632 0.00002747 -0.00019061
DEBUG:: Force Pin*V(rhoz) -0.00006034 -0.00001911 0.00008267
DEBUG:: Wz*dS -0.00001382 -0.00000226 0.00001370
DEBUG:: Response Force -0.00003362 -0.00000916 0.00005345
DEBUG:: Total Force -0.00003362 -0.00000916 0.00005345
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -21246.373296913970989
-------- Informations at step = 3 ------------
Optimization Method = BFGS
Total Energy = -21246.3732969140
Real energy change = 0.0034774102
Predicted change in energy = -0.0009633281
Scaling factor = 0.0000000000
Step size = 0.0291710998
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 8405.020
Convergence check :
Max. step size = 0.0291710998
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0033515535
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = NO
Max. gradient = 0.0314731225
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0054676976
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
Estimated peak process memory after this step [MiB] 9958
--------------------------
OPTIMIZATION STEP: 4
--------------------------
Spin 1
Number of electrons: 1800
Number of occupied orbitals: 1800
Number of molecular orbitals: 1800
Spin 2
Number of electrons: 1800
Number of occupied orbitals: 1800
Number of molecular orbitals: 1800
Number of orbital functions: 6552
Number of independent orbital functions: 6552
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
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 170.1 0.00002695 -21246.3519609634 -2.12E+04
2 OT DIIS 0.15E+00 127.7 0.00001921 -21246.3534226641 -1.46E-03
3 OT DIIS 0.15E+00 129.3 0.00001216 -21246.3540177219 -5.95E-04
4 OT DIIS 0.15E+00 128.7 0.00000554 -21246.3546790491 -6.61E-04
5 OT DIIS 0.15E+00 128.0 0.00000118 -21246.3547887414 -1.10E-04
6 OT DIIS 0.15E+00 129.4 0.00000072 -21246.3547925819 -3.84E-06
*** SCF run converged in 6 steps ***
Electronic density on regular grids: -3599.9999999834 0.0000000166
Core density on regular grids: 3599.9999999991 -0.0000000009
Total charge density on r-space grids: 0.0000000157
Total charge density g-space grids: 0.0000000157
Overlap energy of the core charge distribution: 0.00000000000049
Self energy of the core charge distribution: -37856.16740670888248
Core Hamiltonian energy: 10633.80270470319738
Hartree energy: 8640.59657401051300
Exchange-correlation energy: -2676.28171127817131
DFT+U energy: 11.69504669142247
Excited State energy: 0.00190221999242
Total energy: -21246.35479258191845
outer SCF iter = 1 RMS gradient = 0.72E-06 energy = -21246.3547925819
outer SCF loop converged in 1 iterations or 6 steps
Integrated absolute spin density : 610.9974688773
Ideal and single determinant S**2 : 0.000000 337.235443
*******************************************************************************
** **
** ######## ####### ####### ######## ####### ######## **
** ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ###### ####### ## **
** ## ## ## ## ## ## ## ## **
** ## ####### ####### ## ## ## **
** **
*******************************************************************************
KERNEL| FULL
FUNCTIONAL| PBE:
FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
FUNCTIONAL| pp. 3865-3868, (1996){spin polarized}
KERNEL| Spin symmetry of excitations Unrestricted
TDDFPT| Number of states calculated 2
TDDFPT| Number of Davidson iterations 200
TDDFPT| Davidson iteration convergence 0.367E-06
TDDFPT| Max. number of Krylov space vectors 5000
-------------------------------------------------------------------------------
- TDDFPT Initial Guess -
-------------------------------------------------------------------------------
State Occupied -> Virtual Excitation
number orbital orbital energy (eV)
-------------------------------------------------------------------------------
1 1800 (alp) 1801 (alp) 0.13196
2 1800 (alp) 1802 (alp) 0.33563
Number of active states: 17107200
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- TDDFPT WAVEFUNCTION OPTIMIZATION -
-------------------------------------------------------------------------------
Step Time Convergence Conv. states
-------------------------------------------------------------------------------
State Exc. energy (eV) Convergence (eV)
1 0.1319597 2.5026E-06
2 0.3356277 2.7673E-07
1 193.9 9.1971E-08 2
------------------------- Restart Davidson iterations -------------------------
State Exc. energy (eV) Convergence (eV)
1 0.1319597 -2.3602E-15
2 0.3356277 5.1925E-16
2 195.2 8.6736E-17 2
-------------------------------------------------------------------------------
- TDDFPT run converged in 2 iteration(s)
-------------------------------------------------------------------------------
U-TDDFPT states of multiplicity 1
Transition dipoles calculated using velocity formulation
State Excitation Transition dipole (a.u.) Oscillator
number energy (eV) x y z strength (a.u.)
------------------------------------------------------------------------
TDDFPT| 1 0.13196 1.8642E-03 5.4887E-03 1.0570E-02 4.69804E-07
TDDFPT| 2 0.33563 3.2310E-03 6.7487E-04 2.0406E-03 1.23826E-07
TDDFPT : CheckSum = 0.132532E-01
-------------------------------------------------------------------------------
- Excitation analysis -
-------------------------------------------------------------------------------
State Occupied Virtual Excitation
number orbital orbital amplitude
-------------------------------------------------------------------------------
1 0.13196 eV
1800 (alp) 1801 (alp) 1.000000
2 0.33563 eV
1800 (alp) 1802 (alp) -1.000000
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- Natural Orbital analysis -
-------------------------------------------------------------------------------
STATE NR. 1 0.13196 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 1.00000 Sum Eigv: 1.00000
STATE NR. 2 0.33563 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 1.00000 Sum Eigv: 1.00000
-------------------------------------------------------------------------------
Calculate properties for state: 1 with excitation energy 0.13196 eV
DEBUG:: Px*dKh[X] 0.00000000 0.00000000 0.00000000
DEBUG:: Px*dKf[X] -0.00000000 -0.00000000 -0.00000000
DEBUG:: P*dKg[X] 0.00000000 -0.00000000 0.00000000
DEBUG:: Wx*dS -0.00000005 0.00000013 -0.00000016
DEBUG:: xWx*dS 0.00000000 0.00000000 0.00000000
DEBUG:: WK*dS -0.00000000 -0.00000000 0.00000000
DEBUG:: Excitation Force -0.00000005 0.00000013 -0.00000016
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 370639 cutoff [a.u.] 150.00
count for grid 2: 218029 cutoff [a.u.] 50.00
count for grid 3: 200163 cutoff [a.u.] 16.67
count for grid 4: 336 cutoff [a.u.] 5.56
total gridlevel count : 789167
!--------------------------- Excited State Energy ----------------------------!
Excitation Energy [Hartree] 0.0048494316
Total Energy [Hartree] ****************
!-----------------------------------------------------------------------------!
!--------------------------- Excited State Forces ----------------------------!
Iteration Method Restart Stepsize Convergence Time
------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.0010234323 51.33
2 PCG F 0.27E+00 0.0001416232 238.81
3 PCG F 0.20E+00 0.0000133005 425.19
4 PCG F 0.34E+00 0.0000088799 611.06
5 PCG F 0.28E+00 0.0000073067 797.25
6 PCG F 0.30E+00 0.0000027954 984.18
7 PCG F 0.27E+00 0.0000013841 1170.45
8 PCG F 0.29E+00 0.0000008224 1358.04
9 PCG F 0.25E+00 0.0000003850 1544.21
10 PCG F 0.36E+00 0.0000002788 1732.09
11 PCG F 0.26E+00 0.0000001422 1918.64
12 PCG F 0.28E+00 0.0000000711 2105.78
13 PCG F 0.35E+00 0.0000000463 2292.73
14 PCG F 0.30E+00 0.0000000344 2478.46
15 PCG F 0.31E+00 0.0000000176 2665.16
16 PCG F 0.28E+00 0.0000000092 2850.71
17 PCG F 0.30E+00 0.0000000062 3037.90
18 PCG F 0.30E+00 0.0000000043 3225.24
19 PCG F 0.31E+00 0.0000000028 3411.99
20 PCG F 0.30E+00 0.0000000018 3598.47
21 PCG F 0.30E+00 0.0000000014 3785.35
22 PCG F 0.33E+00 0.0000000011 3972.10
23 PCG F 0.32E+00 0.0000000009 4158.30
24 PCG F 0.36E+00 0.0000000009 4345.54
25 PCG F 0.36E+00 0.0000000009 4531.45
26 PCG F 0.40E+00 0.0000000010 4718.63
27 PCG F 0.37E+00 0.0000000010 4904.45
28 PCG F 0.44E+00 0.0000000012 5090.28
29 PCG F 0.41E+00 0.0000000014 5276.17
30 PCG F 0.36E+00 0.0000000014 5462.26
31 PCG F 0.37E+00 0.0000000013 5647.67
32 PCG F 0.36E+00 0.0000000013 5834.50
33 PCG F 0.35E+00 0.0000000011 6019.85
34 PCG F 0.35E+00 0.0000000010 6213.55
35 PCG F 0.32E+00 0.0000000007 6400.82
36 PCG F 0.32E+00 0.0000000005 6586.81
37 PCG F 0.34E+00 0.0000000004 6773.05
38 PCG F 0.31E+00 0.0000000003 6958.72
39 PCG F 0.30E+00 0.0000000002 7144.76
40 PCG F 0.31E+00 0.0000000001 7331.33
41 PCG F 0.29E+00 0.0000000001 7517.02
The linear solver converged in 41 iterations.
DEBUG:: Pz*dT 0.00009037 -0.00001188 -0.01011596
DEBUG:: Pz*dHppl -0.00000247 -0.00000001 0.00056496
DEBUG:: Pz*dHppnl -0.00001656 0.00000208 0.00020041
DEBUG:: Force Pz*dHcore 0.00007134 -0.00000982 -0.00935059
DEBUG:: Pz*dVhxc -0.00017927 0.00008844 0.02511023
DEBUG:: Vh(rhoz)*dncore -0.00013498 0.00003292 0.01650563
DEBUG:: Pin*dK*rhoz 0.00023358 -0.00008818 -0.02794061
DEBUG:: Force Pin*V(rhoz) -0.00008067 0.00003319 0.01367525
DEBUG:: Wz*dS -0.00005205 -0.00000323 0.00353491
DEBUG:: Response Force -0.00006139 0.00002014 0.00785957
DEBUG:: Total Force -0.00006139 0.00002014 0.00785957
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -21246.375542759360542
-------- Informations at step = 4 ------------
Optimization Method = BFGS
Total Energy = -21246.3755427594
Real energy change = -0.0022458454
Predicted change in energy = -0.0050908152
Scaling factor = 0.0000000000
Step size = 0.0385309002
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 10057.780
Convergence check :
Max. step size = 0.0385309002
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0091202210
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = NO
Max. gradient = 0.0052302197
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0009721220
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
Estimated peak process memory after this step [MiB] 9958
--------------------------
OPTIMIZATION STEP: 5
--------------------------
Spin 1
Number of electrons: 1800
Number of occupied orbitals: 1800
Number of molecular orbitals: 1800
Spin 2
Number of electrons: 1800
Number of occupied orbitals: 1800
Number of molecular orbitals: 1800
Number of orbital functions: 6552
Number of independent orbital functions: 6552
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
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 169.9 0.00011315 -21246.3180518878 -2.12E+04
2 OT DIIS 0.15E+00 128.3 0.00008956 -21246.3371891048 -1.91E-02
3 OT DIIS 0.15E+00 127.6 0.00004489 -21246.3468762324 -9.69E-03
4 OT DIIS 0.15E+00 127.5 0.00002290 -21246.3552776361 -8.40E-03
5 OT DIIS 0.15E+00 128.0 0.00000430 -21246.3575600714 -2.28E-03
6 OT DIIS 0.15E+00 127.5 0.00000276 -21246.3576101978 -5.01E-05
7 OT DIIS 0.15E+00 127.8 0.00000126 -21246.3576322164 -2.20E-05
8 OT DIIS 0.15E+00 127.5 0.00000090 -21246.3576376966 -5.48E-06
*** SCF run converged in 8 steps ***
Electronic density on regular grids: -3599.9999999834 0.0000000166
Core density on regular grids: 3599.9999999991 -0.0000000009
Total charge density on r-space grids: 0.0000000156
Total charge density g-space grids: 0.0000000156
Overlap energy of the core charge distribution: 0.00000000000047
Self energy of the core charge distribution: -37856.16740670888248
Core Hamiltonian energy: 10633.75472788331535
Hartree energy: 8640.63116208563224
Exchange-correlation energy: -2676.27159940580350
DFT+U energy: 11.69547844914290
Excited State energy: 0.00484943162839
Total energy: -21246.35763769659752
outer SCF iter = 1 RMS gradient = 0.90E-06 energy = -21246.3576376966
outer SCF loop converged in 1 iterations or 8 steps
Integrated absolute spin density : 611.0322158846
Ideal and single determinant S**2 : 0.000000 337.246360
*******************************************************************************
** **
** ######## ####### ####### ######## ####### ######## **
** ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ###### ####### ## **
** ## ## ## ## ## ## ## ## **
** ## ####### ####### ## ## ## **
** **
*******************************************************************************
KERNEL| FULL
FUNCTIONAL| PBE:
FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
FUNCTIONAL| pp. 3865-3868, (1996){spin polarized}
KERNEL| Spin symmetry of excitations Unrestricted
TDDFPT| Number of states calculated 2
TDDFPT| Number of Davidson iterations 200
TDDFPT| Davidson iteration convergence 0.367E-06
TDDFPT| Max. number of Krylov space vectors 5000
-------------------------------------------------------------------------------
- TDDFPT Initial Guess -
-------------------------------------------------------------------------------
State Occupied -> Virtual Excitation
number orbital orbital energy (eV)
-------------------------------------------------------------------------------
1 1800 (alp) 1801 (alp) 0.13104
2 1800 (alp) 1802 (alp) 0.31485
Number of active states: 17107200
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- TDDFPT WAVEFUNCTION OPTIMIZATION -
-------------------------------------------------------------------------------
Step Time Convergence Conv. states
-------------------------------------------------------------------------------
State Exc. energy (eV) Convergence (eV)
1 0.1310460 2.5610E-06
2 0.3148469 2.4384E-07
1 193.7 9.4114E-08 2
------------------------- Restart Davidson iterations -------------------------
State Exc. energy (eV) Convergence (eV)
1 0.1310460 1.6758E-15
2 0.3148469 4.2012E-15
2 194.8 1.5439E-16 2
-------------------------------------------------------------------------------
- TDDFPT run converged in 2 iteration(s)
-------------------------------------------------------------------------------
U-TDDFPT states of multiplicity 1
Transition dipoles calculated using velocity formulation
State Excitation Transition dipole (a.u.) Oscillator
number energy (eV) x y z strength (a.u.)
------------------------------------------------------------------------
TDDFPT| 1 0.13105 2.4058E-03 4.7566E-03 1.0678E-02 4.57316E-07
TDDFPT| 2 0.31485 3.6894E-03 1.1887E-03 1.6496E-03 1.36884E-07
TDDFPT : CheckSum = 0.125326E-01
-------------------------------------------------------------------------------
- Excitation analysis -
-------------------------------------------------------------------------------
State Occupied Virtual Excitation
number orbital orbital amplitude
-------------------------------------------------------------------------------
1 0.13105 eV
1800 (alp) 1801 (alp) 1.000000
2 0.31485 eV
1800 (alp) 1802 (alp) -1.000000
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- Natural Orbital analysis -
-------------------------------------------------------------------------------
STATE NR. 1 0.13105 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 1.00000 Sum Eigv: 1.00000
STATE NR. 2 0.31485 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 1.00000 Sum Eigv: 1.00000
-------------------------------------------------------------------------------
Calculate properties for state: 1 with excitation energy 0.13105 eV
DEBUG:: Px*dKh[X] 0.00000000 0.00000000 0.00000000
DEBUG:: Px*dKf[X] -0.00000000 -0.00000000 -0.00000000
DEBUG:: P*dKg[X] 0.00000000 0.00000000 0.00000000
DEBUG:: Wx*dS -0.00000011 0.00000014 -0.00000019
DEBUG:: xWx*dS 0.00000000 0.00000000 0.00000000
DEBUG:: WK*dS 0.00000000 -0.00000000 -0.00000000
DEBUG:: Excitation Force -0.00000011 0.00000014 -0.00000019
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 370506 cutoff [a.u.] 150.00
count for grid 2: 218071 cutoff [a.u.] 50.00
count for grid 3: 200219 cutoff [a.u.] 16.67
count for grid 4: 336 cutoff [a.u.] 5.56
total gridlevel count : 789132
!--------------------------- Excited State Energy ----------------------------!
Excitation Energy [Hartree] 0.0048158508
Total Energy [Hartree] ****************
!-----------------------------------------------------------------------------!
!--------------------------- Excited State Forces ----------------------------!
Iteration Method Restart Stepsize Convergence Time
------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.0010129573 51.84
2 PCG F 0.27E+00 0.0001404106 237.43
3 PCG F 0.20E+00 0.0000131389 423.38
4 PCG F 0.33E+00 0.0000088004 608.71
5 PCG F 0.28E+00 0.0000072160 794.21
6 PCG F 0.30E+00 0.0000028220 979.74
7 PCG F 0.27E+00 0.0000013649 1165.46
8 PCG F 0.29E+00 0.0000008273 1351.38
9 PCG F 0.25E+00 0.0000003851 1537.39
10 PCG F 0.36E+00 0.0000002811 1723.90
11 PCG F 0.26E+00 0.0000001446 1909.69
12 PCG F 0.28E+00 0.0000000720 2096.87
13 PCG F 0.35E+00 0.0000000477 2282.51
14 PCG F 0.30E+00 0.0000000351 2468.07
15 PCG F 0.31E+00 0.0000000183 2653.39
16 PCG F 0.28E+00 0.0000000094 2847.97
17 PCG F 0.30E+00 0.0000000064 3033.98
18 PCG F 0.30E+00 0.0000000043 3219.16
19 PCG F 0.31E+00 0.0000000028 3405.34
20 PCG F 0.30E+00 0.0000000018 3591.46
21 PCG F 0.30E+00 0.0000000012 3779.55
22 PCG F 0.32E+00 0.0000000010 3966.00
23 PCG F 0.31E+00 0.0000000007 4152.04
24 PCG F 0.34E+00 0.0000000007 4337.72
25 PCG F 0.34E+00 0.0000000005 4523.87
26 PCG F 0.38E+00 0.0000000005 4710.25
27 PCG F 0.35E+00 0.0000000005 4896.48
28 PCG F 0.42E+00 0.0000000006 5085.27
29 PCG F 0.41E+00 0.0000000006 5271.62
30 PCG F 0.36E+00 0.0000000006 5459.07
31 PCG F 0.38E+00 0.0000000006 5645.42
32 PCG F 0.38E+00 0.0000000007 5831.87
33 PCG F 0.38E+00 0.0000000007 6017.38
34 PCG F 0.38E+00 0.0000000007 6203.32
35 PCG F 0.34E+00 0.0000000006 6389.73
36 PCG F 0.33E+00 0.0000000005 6576.04
37 PCG F 0.36E+00 0.0000000004 6764.00
38 PCG F 0.32E+00 0.0000000003 6949.70
39 PCG F 0.31E+00 0.0000000002 7137.10
40 PCG F 0.33E+00 0.0000000002 7323.61
41 PCG F 0.30E+00 0.0000000001 7511.03
42 PCG F 0.31E+00 0.0000000001 7697.59
The linear solver converged in 42 iterations.
DEBUG:: Pz*dT 0.00009558 -0.00002136 -0.01008633
DEBUG:: Pz*dHppl -0.00000356 -0.00000014 0.00055950
DEBUG:: Pz*dHppnl -0.00001324 0.00000311 0.00021520
DEBUG:: Force Pz*dHcore 0.00007878 -0.00001839 -0.00931163
DEBUG:: Pz*dVhxc -0.00020251 0.00009051 0.02504883
DEBUG:: Vh(rhoz)*dncore -0.00015425 -0.00000189 0.01641531
DEBUG:: Pin*dK*rhoz 0.00025267 -0.00003367 -0.02781015
DEBUG:: Force Pin*V(rhoz) -0.00010409 0.00005495 0.01365399
DEBUG:: Wz*dS -0.00004112 -0.00001703 0.00350936
DEBUG:: Response Force -0.00006642 0.00001953 0.00785172
DEBUG:: Total Force -0.00006642 0.00001953 0.00785172
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -21246.378453923927736
-------- Informations at step = 5 ------------
Optimization Method = BFGS
Total Energy = -21246.3784539239
Real energy change = -0.0029111646
Predicted change in energy = -0.0035767382
Scaling factor = 0.0000000000
Step size = 0.0367514550
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 10490.886
Convergence check :
Max. step size = 0.0367514550
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0080496642
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = NO
Max. gradient = 0.0035219187
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0004616345
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
Estimated peak process memory after this step [MiB] 9958
--------------------------
OPTIMIZATION STEP: 6
--------------------------
Spin 1
Number of electrons: 1800
Number of occupied orbitals: 1800
Number of molecular orbitals: 1800
Spin 2
Number of electrons: 1800
Number of occupied orbitals: 1800
Number of molecular orbitals: 1800
Number of orbital functions: 6552
Number of independent orbital functions: 6552
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
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 170.0 0.00013739 -21246.2964402998 -2.12E+04
2 OT DIIS 0.15E+00 128.4 0.00010459 -21246.3265316662 -3.01E-02
3 OT DIIS 0.15E+00 128.8 0.00005510 -21246.3407974621 -1.43E-02
4 OT DIIS 0.15E+00 128.2 0.00002667 -21246.3541572951 -1.34E-02
5 OT DIIS 0.15E+00 129.1 0.00000511 -21246.3571223814 -2.97E-03
6 OT DIIS 0.15E+00 128.9 0.00000298 -21246.3572038640 -8.15E-05
7 OT DIIS 0.15E+00 129.2 0.00000138 -21246.3572275107 -2.36E-05
8 OT DIIS 0.15E+00 128.5 0.00000091 -21246.3572339995 -6.49E-06
*** SCF run converged in 8 steps ***
Electronic density on regular grids: -3599.9999999834 0.0000000166
Core density on regular grids: 3599.9999999991 -0.0000000009
Total charge density on r-space grids: 0.0000000157
Total charge density g-space grids: 0.0000000157
Overlap energy of the core charge distribution: 0.00000000000047
Self energy of the core charge distribution: -37856.16740670888248
Core Hamiltonian energy: 10633.75786985873310
Hartree energy: 8640.62935556235243
Exchange-correlation energy: -2676.27243659721353
DFT+U energy: 11.69538388548479
Excited State energy: 0.00481585083673
Total energy: -21246.35723399952622
outer SCF iter = 1 RMS gradient = 0.91E-06 energy = -21246.3572339995
outer SCF loop converged in 1 iterations or 8 steps
Integrated absolute spin density : 611.0367614122
Ideal and single determinant S**2 : 0.000000 337.245320
*******************************************************************************
** **
** ######## ####### ####### ######## ####### ######## **
** ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ###### ####### ## **
** ## ## ## ## ## ## ## ## **
** ## ####### ####### ## ## ## **
** **
*******************************************************************************
KERNEL| FULL
FUNCTIONAL| PBE:
FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
FUNCTIONAL| pp. 3865-3868, (1996){spin polarized}
KERNEL| Spin symmetry of excitations Unrestricted
TDDFPT| Number of states calculated 2
TDDFPT| Number of Davidson iterations 200
TDDFPT| Davidson iteration convergence 0.367E-06
TDDFPT| Max. number of Krylov space vectors 5000
-------------------------------------------------------------------------------
- TDDFPT Initial Guess -
-------------------------------------------------------------------------------
State Occupied -> Virtual Excitation
number orbital orbital energy (eV)
-------------------------------------------------------------------------------
1 1800 (alp) 1801 (alp) 0.12276
2 1800 (alp) 1802 (alp) 0.30988
Number of active states: 17107200
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- TDDFPT WAVEFUNCTION OPTIMIZATION -
-------------------------------------------------------------------------------
Step Time Convergence Conv. states
-------------------------------------------------------------------------------
State Exc. energy (eV) Convergence (eV)
1 0.1227675 2.6987E-06
2 0.3098774 2.4581E-07
1 194.4 9.9174E-08 2
------------------------- Restart Davidson iterations -------------------------
State Exc. energy (eV) Convergence (eV)
1 0.1227675 -3.8235E-15
2 0.3098774 9.7241E-15
2 204.3 3.5735E-16 2
-------------------------------------------------------------------------------
- TDDFPT run converged in 2 iteration(s)
-------------------------------------------------------------------------------
U-TDDFPT states of multiplicity 1
Transition dipoles calculated using velocity formulation
State Excitation Transition dipole (a.u.) Oscillator
number energy (eV) x y z strength (a.u.)
------------------------------------------------------------------------
TDDFPT| 1 0.12277 2.6853E-03 5.0588E-03 1.1022E-02 4.64037E-07
TDDFPT| 2 0.30988 3.6963E-03 1.1061E-03 1.6588E-03 1.33902E-07
TDDFPT : CheckSum = 0.122489E-01
-------------------------------------------------------------------------------
- Excitation analysis -
-------------------------------------------------------------------------------
State Occupied Virtual Excitation
number orbital orbital amplitude
-------------------------------------------------------------------------------
1 0.12277 eV
1800 (alp) 1801 (alp) 1.000000
2 0.30988 eV
1800 (alp) 1802 (alp) -1.000000
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- Natural Orbital analysis -
-------------------------------------------------------------------------------
STATE NR. 1 0.12277 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 1.00000 Sum Eigv: 1.00000
STATE NR. 2 0.30988 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 1.00000 Sum Eigv: 1.00000
-------------------------------------------------------------------------------
Calculate properties for state: 1 with excitation energy 0.12277 eV
DEBUG:: Px*dKh[X] 0.00000000 0.00000000 0.00000000
DEBUG:: Px*dKf[X] -0.00000000 -0.00000000 -0.00000000
DEBUG:: P*dKg[X] 0.00000000 0.00000000 0.00000000
DEBUG:: Wx*dS -0.00000011 0.00000013 -0.00000018
DEBUG:: xWx*dS 0.00000000 0.00000000 0.00000000
DEBUG:: WK*dS -0.00000000 -0.00000000 -0.00000000
DEBUG:: Excitation Force -0.00000011 0.00000013 -0.00000018
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 370511 cutoff [a.u.] 150.00
count for grid 2: 218067 cutoff [a.u.] 50.00
count for grid 3: 200217 cutoff [a.u.] 16.67
count for grid 4: 336 cutoff [a.u.] 5.56
total gridlevel count : 789131
!--------------------------- Excited State Energy ----------------------------!
Excitation Energy [Hartree] 0.0045116212
Total Energy [Hartree] ****************
!-----------------------------------------------------------------------------!
!--------------------------- Excited State Forces ----------------------------!
Iteration Method Restart Stepsize Convergence Time
------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.0010149073 51.04
2 PCG F 0.27E+00 0.0001406132 238.20
3 PCG F 0.20E+00 0.0000131643 423.89
4 PCG F 0.33E+00 0.0000088007 609.99
5 PCG F 0.28E+00 0.0000072133 795.79
6 PCG F 0.30E+00 0.0000028167 981.19
7 PCG F 0.27E+00 0.0000013644 1167.36
8 PCG F 0.29E+00 0.0000008245 1353.38
9 PCG F 0.25E+00 0.0000003833 1540.04
10 PCG F 0.36E+00 0.0000002793 1725.59
11 PCG F 0.26E+00 0.0000001434 1911.72
12 PCG F 0.28E+00 0.0000000713 2097.70
13 PCG F 0.35E+00 0.0000000471 2283.76
14 PCG F 0.30E+00 0.0000000347 2469.43
15 PCG F 0.31E+00 0.0000000181 2655.29
16 PCG F 0.28E+00 0.0000000093 2841.40
17 PCG F 0.30E+00 0.0000000064 3027.53
18 PCG F 0.30E+00 0.0000000043 3213.53
19 PCG F 0.32E+00 0.0000000029 3399.29
20 PCG F 0.30E+00 0.0000000019 3586.24
21 PCG F 0.31E+00 0.0000000014 3771.54
22 PCG F 0.32E+00 0.0000000011 3957.99
23 PCG F 0.32E+00 0.0000000009 4143.95
24 PCG F 0.35E+00 0.0000000009 4329.79
25 PCG F 0.35E+00 0.0000000008 4516.70
26 PCG F 0.39E+00 0.0000000008 4703.39
27 PCG F 0.36E+00 0.0000000008 4890.15
28 PCG F 0.43E+00 0.0000000010 5076.40
29 PCG F 0.41E+00 0.0000000011 5262.53
30 PCG F 0.36E+00 0.0000000011 5449.24
31 PCG F 0.38E+00 0.0000000010 5636.17
32 PCG F 0.37E+00 0.0000000011 5823.05
33 PCG F 0.37E+00 0.0000000010 6009.21
34 PCG F 0.36E+00 0.0000000009 6204.40
35 PCG F 0.33E+00 0.0000000008 6389.79
36 PCG F 0.33E+00 0.0000000006 6575.97
37 PCG F 0.36E+00 0.0000000005 6762.98
38 PCG F 0.32E+00 0.0000000004 6950.57
39 PCG F 0.32E+00 0.0000000003 7137.05
40 PCG F 0.33E+00 0.0000000002 7322.40
41 PCG F 0.30E+00 0.0000000002 7507.92
42 PCG F 0.32E+00 0.0000000001 7693.61
43 PCG F 0.34E+00 0.0000000001 7880.12
44 PCG F 0.32E+00 0.0000000001 8066.00
The linear solver converged in 44 iterations.
DEBUG:: Pz*dT 0.00008637 -0.00001414 -0.01009493
DEBUG:: Pz*dHppl -0.00000275 0.00000001 0.00056155
DEBUG:: Pz*dHppnl -0.00001465 0.00000180 0.00021205
DEBUG:: Force Pz*dHcore 0.00006897 -0.00001232 -0.00932133
DEBUG:: Pz*dVhxc -0.00016832 0.00008419 0.02512823
DEBUG:: Vh(rhoz)*dncore -0.00014497 0.00001872 0.01644969
DEBUG:: Pin*dK*rhoz 0.00022647 -0.00005569 -0.02790725
DEBUG:: Force Pin*V(rhoz) -0.00008683 0.00004722 0.01367067
DEBUG:: Wz*dS -0.00004072 -0.00001725 0.00351739
DEBUG:: Response Force -0.00005858 0.00001765 0.00786674
DEBUG:: Total Force -0.00005858 0.00001765 0.00786674
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -21246.378350397830218
-------- Informations at step = 6 ------------
Optimization Method = BFGS
Total Energy = -21246.3783503978
Real energy change = 0.0001035261
Predicted change in energy = -0.0001534093
Scaling factor = 0.0000000000
Step size = 0.0074664066
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 10882.683
Convergence check :
Max. step size = 0.0074664066
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0013148520
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0024143896
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0004054563
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
Estimated peak process memory after this step [MiB] 9958
--------------------------
OPTIMIZATION STEP: 7
--------------------------
Spin 1
Number of electrons: 1800
Number of occupied orbitals: 1800
Number of molecular orbitals: 1800
Spin 2
Number of electrons: 1800
Number of occupied orbitals: 1800
Number of molecular orbitals: 1800
Number of orbital functions: 6552
Number of independent orbital functions: 6552
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
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 170.7 0.00007923 -21246.3348910768 -2.12E+04
2 OT DIIS 0.15E+00 128.7 0.00005962 -21246.3456907567 -1.08E-02
3 OT DIIS 0.15E+00 127.7 0.00003343 -21246.3504772827 -4.79E-03
4 OT DIIS 0.15E+00 127.9 0.00001647 -21246.3551894982 -4.71E-03
5 OT DIIS 0.15E+00 127.5 0.00000302 -21246.3563052380 -1.12E-03
6 OT DIIS 0.15E+00 130.3 0.00000175 -21246.3563296638 -2.44E-05
7 OT DIIS 0.15E+00 129.3 0.00000058 -21246.3563368428 -7.18E-06
*** SCF run converged in 7 steps ***
Electronic density on regular grids: -3599.9999999834 0.0000000166
Core density on regular grids: 3599.9999999991 -0.0000000009
Total charge density on r-space grids: 0.0000000157
Total charge density g-space grids: 0.0000000157
Overlap energy of the core charge distribution: 0.00000000000047
Self energy of the core charge distribution: -37856.16740670888248
Core Hamiltonian energy: 10633.76312290845090
Hartree energy: 8640.62560237385151
Exchange-correlation energy: -2676.27313751353995
DFT+U energy: 11.69548209734268
Excited State energy: 0.00451162118960
Total energy: -21246.35633684277491
outer SCF iter = 1 RMS gradient = 0.58E-06 energy = -21246.3563368428
outer SCF loop converged in 1 iterations or 7 steps
Integrated absolute spin density : 611.0264391776
Ideal and single determinant S**2 : 0.000000 337.241781
*******************************************************************************
** **
** ######## ####### ####### ######## ####### ######## **
** ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ###### ####### ## **
** ## ## ## ## ## ## ## ## **
** ## ####### ####### ## ## ## **
** **
*******************************************************************************
KERNEL| FULL
FUNCTIONAL| PBE:
FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
FUNCTIONAL| pp. 3865-3868, (1996){spin polarized}
KERNEL| Spin symmetry of excitations Unrestricted
TDDFPT| Number of states calculated 2
TDDFPT| Number of Davidson iterations 200
TDDFPT| Davidson iteration convergence 0.367E-06
TDDFPT| Max. number of Krylov space vectors 5000
-------------------------------------------------------------------------------
- TDDFPT Initial Guess -
-------------------------------------------------------------------------------
State Occupied -> Virtual Excitation
number orbital orbital energy (eV)
-------------------------------------------------------------------------------
1 1800 (alp) 1801 (alp) 0.08765
2 1800 (alp) 1802 (alp) 0.28144
Number of active states: 17107200
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- TDDFPT WAVEFUNCTION OPTIMIZATION -
-------------------------------------------------------------------------------
Step Time Convergence Conv. states
-------------------------------------------------------------------------------
State Exc. energy (eV) Convergence (eV)
1 0.0876547 4.8500E-06
2 0.2814424 2.4841E-07
1 195.6 1.7824E-07 2
------------------------- Restart Davidson iterations -------------------------
State Exc. energy (eV) Convergence (eV)
1 0.0876547 -4.9564E-15
2 0.2814424 -3.4931E-15
2 195.1 1.8215E-16 2
-------------------------------------------------------------------------------
- TDDFPT run converged in 2 iteration(s)
-------------------------------------------------------------------------------
U-TDDFPT states of multiplicity 1
Transition dipoles calculated using velocity formulation
State Excitation Transition dipole (a.u.) Oscillator
number energy (eV) x y z strength (a.u.)
------------------------------------------------------------------------
TDDFPT| 1 0.08765 4.0607E-03 7.3546E-03 1.5128E-02 6.43038E-07
TDDFPT| 2 0.28144 3.8389E-03 1.0770E-03 1.9009E-03 1.34530E-07
TDDFPT : CheckSum = 0.108328E-01
-------------------------------------------------------------------------------
- Excitation analysis -
-------------------------------------------------------------------------------
State Occupied Virtual Excitation
number orbital orbital amplitude
-------------------------------------------------------------------------------
1 0.08765 eV
1800 (alp) 1801 (alp) 1.000000
2 0.28144 eV
1800 (alp) 1802 (alp) -1.000000
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- Natural Orbital analysis -
-------------------------------------------------------------------------------
STATE NR. 1 0.08765 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 1.00000 Sum Eigv: 1.00000
STATE NR. 2 0.28144 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 1.00000 Sum Eigv: 1.00000
-------------------------------------------------------------------------------
Calculate properties for state: 1 with excitation energy 0.08765 eV
DEBUG:: Px*dKh[X] 0.00000000 0.00000000 0.00000000
DEBUG:: Px*dKf[X] -0.00000000 -0.00000000 -0.00000000
DEBUG:: P*dKg[X] 0.00000000 0.00000000 0.00000000
DEBUG:: Wx*dS -0.00000009 0.00000013 -0.00000017
DEBUG:: xWx*dS 0.00000000 0.00000000 0.00000000
DEBUG:: WK*dS 0.00000000 0.00000000 0.00000000
DEBUG:: Excitation Force -0.00000009 0.00000013 -0.00000017
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 370499 cutoff [a.u.] 150.00
count for grid 2: 218063 cutoff [a.u.] 50.00
count for grid 3: 200216 cutoff [a.u.] 16.67
count for grid 4: 336 cutoff [a.u.] 5.56
total gridlevel count : 789114
!--------------------------- Excited State Energy ----------------------------!
Excitation Energy [Hartree] 0.0032212522
Total Energy [Hartree] ****************
!-----------------------------------------------------------------------------!
!--------------------------- Excited State Forces ----------------------------!
Iteration Method Restart Stepsize Convergence Time
------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.0010187245 51.62
2 PCG F 0.27E+00 0.0001410523 238.06
3 PCG F 0.20E+00 0.0000132613 424.74
4 PCG F 0.33E+00 0.0000088573 610.65
5 PCG F 0.28E+00 0.0000072663 796.84
6 PCG F 0.30E+00 0.0000028440 982.81
7 PCG F 0.27E+00 0.0000013785 1168.36
8 PCG F 0.29E+00 0.0000008356 1354.02
9 PCG F 0.25E+00 0.0000003892 1540.84
10 PCG F 0.36E+00 0.0000002850 1727.39
11 PCG F 0.26E+00 0.0000001473 1913.16
12 PCG F 0.28E+00 0.0000000741 2100.71
13 PCG F 0.35E+00 0.0000000496 2294.89
14 PCG F 0.30E+00 0.0000000372 2482.04
15 PCG F 0.31E+00 0.0000000201 2669.38
16 PCG F 0.28E+00 0.0000000110 2855.42
17 PCG F 0.31E+00 0.0000000082 3042.74
18 PCG F 0.31E+00 0.0000000062 3228.60
19 PCG F 0.34E+00 0.0000000048 3415.64
20 PCG F 0.33E+00 0.0000000038 3601.16
21 PCG F 0.34E+00 0.0000000036 3786.40
22 PCG F 0.37E+00 0.0000000038 3972.62
23 PCG F 0.36E+00 0.0000000041 4157.79
24 PCG F 0.40E+00 0.0000000049 4343.36
25 PCG F 0.39E+00 0.0000000054 4529.56
26 PCG F 0.42E+00 0.0000000066 4715.02
27 PCG F 0.38E+00 0.0000000068 4900.78
28 PCG F 0.43E+00 0.0000000081 5088.21
29 PCG F 0.39E+00 0.0000000082 5274.46
30 PCG F 0.34E+00 0.0000000071 5460.72
31 PCG F 0.35E+00 0.0000000059 5647.69
32 PCG F 0.34E+00 0.0000000052 5834.52
33 PCG F 0.33E+00 0.0000000042 6020.11
34 PCG F 0.33E+00 0.0000000032 6205.70
35 PCG F 0.31E+00 0.0000000024 6392.63
36 PCG F 0.31E+00 0.0000000016 6579.28
37 PCG F 0.34E+00 0.0000000013 6765.71
38 PCG F 0.31E+00 0.0000000009 6952.20
39 PCG F 0.31E+00 0.0000000006 7137.56
40 PCG F 0.33E+00 0.0000000005 7323.59
41 PCG F 0.30E+00 0.0000000004 7508.80
42 PCG F 0.33E+00 0.0000000003 7695.21
43 PCG F 0.34E+00 0.0000000003 7881.24
44 PCG F 0.33E+00 0.0000000002 8067.48
45 PCG F 0.34E+00 0.0000000002 8253.66
46 PCG F 0.35E+00 0.0000000002 8439.11
47 PCG F 0.36E+00 0.0000000001 8625.32
48 PCG F 0.38E+00 0.0000000001 8810.97
49 PCG F 0.34E+00 0.0000000001 9000.69
50 PCG F 0.33E+00 0.0000000001 9191.89
The linear solver converged in 50 iterations.
DEBUG:: Pz*dT 0.00008642 -0.00001328 -0.01009268
DEBUG:: Pz*dHppl -0.00000288 -0.00000005 0.00056091
DEBUG:: Pz*dHppnl -0.00001419 0.00000228 0.00021226
DEBUG:: Force Pz*dHcore 0.00006935 -0.00001105 -0.00931950
DEBUG:: Pz*dVhxc -0.00016258 0.00007906 0.02506867
DEBUG:: Vh(rhoz)*dncore -0.00013613 0.00002183 0.01648263
DEBUG:: Pin*dK*rhoz 0.00021582 -0.00005415 -0.02788483
DEBUG:: Force Pin*V(rhoz) -0.00008289 0.00004674 0.01366648
DEBUG:: Wz*dS -0.00004388 -0.00001933 0.00351188
DEBUG:: Response Force -0.00005742 0.00001636 0.00785885
DEBUG:: Total Force -0.00005742 0.00001636 0.00785885
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -21246.378736568734894
-------- Informations at step = 7 ------------
Optimization Method = BFGS
Total Energy = -21246.3787365687
Real energy change = -0.0003861709
Predicted change in energy = -0.0001019506
Scaling factor = 0.0000000000
Step size = 0.0079288141
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 11874.132
Convergence check :
Max. step size = 0.0079288141
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0012946337
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0024244631
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0003667933
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
Estimated peak process memory after this step [MiB] 9958
--------------------------
OPTIMIZATION STEP: 8
--------------------------
Spin 1
Number of electrons: 1800
Number of occupied orbitals: 1800
Number of molecular orbitals: 1800
Spin 2
Number of electrons: 1800
Number of occupied orbitals: 1800
Number of molecular orbitals: 1800
Number of orbital functions: 6552
Number of independent orbital functions: 6552
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
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 169.8 0.00002384 -21246.3515300287 -2.12E+04
2 OT DIIS 0.15E+00 127.4 0.00001695 -21246.3526878137 -1.16E-03
3 OT DIIS 0.15E+00 127.6 0.00001085 -21246.3531555242 -4.68E-04
4 OT DIIS 0.15E+00 128.8 0.00000497 -21246.3536734686 -5.18E-04
5 OT DIIS 0.15E+00 127.2 0.00000108 -21246.3537644869 -9.10E-05
6 OT DIIS 0.15E+00 127.2 0.00000067 -21246.3537679524 -3.47E-06
*** SCF run converged in 6 steps ***
Electronic density on regular grids: -3599.9999999834 0.0000000166
Core density on regular grids: 3599.9999999991 -0.0000000009
Total charge density on r-space grids: 0.0000000157
Total charge density g-space grids: 0.0000000157
Overlap energy of the core charge distribution: 0.00000000000047
Self energy of the core charge distribution: -37856.16740670888248
Core Hamiltonian energy: 10633.78178340875093
Hartree energy: 8640.61113804465822
Exchange-correlation energy: -2676.27523755140601
DFT+U energy: 11.69595485450263
Excited State energy: 0.00322125218759
Total energy: -21246.35376795237971
outer SCF iter = 1 RMS gradient = 0.67E-06 energy = -21246.3537679524
outer SCF loop converged in 1 iterations or 6 steps
Integrated absolute spin density : 611.0208987939
Ideal and single determinant S**2 : 0.000000 337.236946
*******************************************************************************
** **
** ######## ####### ####### ######## ####### ######## **
** ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ###### ####### ## **
** ## ## ## ## ## ## ## ## **
** ## ####### ####### ## ## ## **
** **
*******************************************************************************
KERNEL| FULL
FUNCTIONAL| PBE:
FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
FUNCTIONAL| pp. 3865-3868, (1996){spin polarized}
KERNEL| Spin symmetry of excitations Unrestricted
TDDFPT| Number of states calculated 2
TDDFPT| Number of Davidson iterations 200
TDDFPT| Davidson iteration convergence 0.367E-06
TDDFPT| Max. number of Krylov space vectors 5000
-------------------------------------------------------------------------------
- TDDFPT Initial Guess -
-------------------------------------------------------------------------------
State Occupied -> Virtual Excitation
number orbital orbital energy (eV)
-------------------------------------------------------------------------------
1 1800 (alp) 1801 (alp) 0.00755
2 1800 (alp) 1802 (alp) 0.21879
Number of active states: 17107200
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- TDDFPT WAVEFUNCTION OPTIMIZATION -
-------------------------------------------------------------------------------
Step Time Convergence Conv. states
-------------------------------------------------------------------------------
State Exc. energy (eV) Convergence (eV)
1 0.0081161 5.6617E-04
2 0.2187844 -3.7794E-06
1 219.9 2.0807E-05 1
State Exc. energy (eV) Convergence (eV)
1 0.0076998 -4.1637E-04
2 0.2187837 -6.9185E-07
2 221.5 1.5301E-05 1
State Exc. energy (eV) Convergence (eV)
1 0.0076954 -4.3530E-06
2 0.2187835 -2.3668E-07
3 195.1 1.5997E-07 2
------------------------- Restart Davidson iterations -------------------------
State Exc. energy (eV) Convergence (eV)
1 0.0076954 -5.8120E-16
2 0.2187835 2.4074E-15
4 194.1 8.8471E-17 2
-------------------------------------------------------------------------------
- TDDFPT run converged in 4 iteration(s)
-------------------------------------------------------------------------------
U-TDDFPT states of multiplicity 1
Transition dipoles calculated using velocity formulation
State Excitation Transition dipole (a.u.) Oscillator
number energy (eV) x y z strength (a.u.)
------------------------------------------------------------------------
TDDFPT| 1 0.00770 5.5555E-02 8.8969E-02 1.6980E-01 7.50987E-06
TDDFPT| 2 0.21878 1.3075E-03 1.7766E-03 1.6484E-03 4.06461E-08
TDDFPT : CheckSum = 0.804512E-02
-------------------------------------------------------------------------------
- Excitation analysis -
-------------------------------------------------------------------------------
State Occupied Virtual Excitation
number orbital orbital amplitude
-------------------------------------------------------------------------------
1 0.00770 eV
1800 (alp) 1801 (alp) 0.999987
2 0.21878 eV
1800 (alp) 1802 (alp) -1.000000
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- Natural Orbital analysis -
-------------------------------------------------------------------------------
STATE NR. 1 0.00770 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.99998 Sum Eigv: 0.99998
STATE NR. 2 0.21878 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 1.00000 Sum Eigv: 1.00000
-------------------------------------------------------------------------------
Calculate properties for state: 1 with excitation energy 0.00770 eV
DEBUG:: Px*dKh[X] 0.00000000 0.00000000 -0.00000002
DEBUG:: Px*dKf[X] -0.00000000 0.00000000 -0.00000000
DEBUG:: P*dKg[X] -0.00000000 -0.00000000 0.00000000
DEBUG:: Wx*dS -0.00000003 0.00000012 -0.00000018
DEBUG:: xWx*dS -0.00000000 -0.00000000 -0.00000000
DEBUG:: WK*dS -0.00000000 -0.00000000 0.00000002
DEBUG:: Excitation Force -0.00000003 0.00000012 -0.00000018
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 370517 cutoff [a.u.] 150.00
count for grid 2: 218077 cutoff [a.u.] 50.00
count for grid 3: 200221 cutoff [a.u.] 16.67
count for grid 4: 336 cutoff [a.u.] 5.56
total gridlevel count : 789151
!--------------------------- Excited State Energy ----------------------------!
Excitation Energy [Hartree] 0.0002828009
Total Energy [Hartree] ****************
!-----------------------------------------------------------------------------!
!--------------------------- Excited State Forces ----------------------------!
Iteration Method Restart Stepsize Convergence Time
------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.0010271437 51.23
2 PCG F 0.27E+00 0.0001419988 237.45
3 PCG F 0.20E+00 0.0000135059 423.62
4 PCG F 0.33E+00 0.0000090325 609.50
5 PCG F 0.28E+00 0.0000074721 794.75
6 PCG F 0.30E+00 0.0000029848 980.47
7 PCG F 0.27E+00 0.0000014905 1166.22
8 PCG F 0.30E+00 0.0000009584 1351.07
9 PCG F 0.26E+00 0.0000004939 1537.02
10 PCG F 0.39E+00 0.0000004239 1722.71
11 PCG F 0.29E+00 0.0000002774 1908.37
12 PCG F 0.32E+00 0.0000002057 2094.23
13 PCG F 0.44E+00 0.0000002284 2280.38
14 PCG F 0.39E+00 0.0000002936 2465.64
15 PCG F 0.41E+00 0.0000002959 2652.07
16 PCG F 0.40E+00 0.0000003513 2838.63
17 PCG F 0.47E+00 0.0000005737 3023.89
18 PCG F 0.44E+00 0.0000008404 3211.03
19 PCG F 0.44E+00 0.0000011260 3396.44
20 PCG F 0.40E+00 0.0000013598 3582.14
21 PCG F 0.40E+00 0.0000017157 3767.73
22 PCG F 0.39E+00 0.0000019549 3954.18
23 PCG F 0.35E+00 0.0000018392 4139.55
24 PCG F 0.36E+00 0.0000016815 4326.14
25 PCG F 0.33E+00 0.0000012508 4511.11
26 PCG F 0.34E+00 0.0000009910 4696.52
27 PCG F 0.31E+00 0.0000006707 4883.02
28 PCG F 0.35E+00 0.0000005237 5068.17
29 PCG F 0.32E+00 0.0000003645 5253.50
30 PCG F 0.30E+00 0.0000002488 5439.03
31 PCG F 0.32E+00 0.0000001788 5625.14
32 PCG F 0.32E+00 0.0000001477 5810.33
33 PCG F 0.33E+00 0.0000001174 5996.02
34 PCG F 0.34E+00 0.0000000928 6181.49
35 PCG F 0.32E+00 0.0000000733 6367.47
36 PCG F 0.33E+00 0.0000000575 6554.35
37 PCG F 0.37E+00 0.0000000533 6740.41
38 PCG F 0.33E+00 0.0000000458 6938.94
39 PCG F 0.33E+00 0.0000000368 7124.57
40 PCG F 0.34E+00 0.0000000326 7310.21
41 PCG F 0.32E+00 0.0000000278 7496.40
42 PCG F 0.35E+00 0.0000000228 7681.65
43 PCG F 0.35E+00 0.0000000190 7866.51
44 PCG F 0.32E+00 0.0000000146 8052.09
45 PCG F 0.33E+00 0.0000000108 8237.70
46 PCG F 0.33E+00 0.0000000089 8423.51
47 PCG F 0.33E+00 0.0000000067 8610.88
48 PCG F 0.34E+00 0.0000000051 8796.65
49 PCG F 0.32E+00 0.0000000040 8983.55
50 PCG F 0.31E+00 0.0000000027 9169.41
51 PCG T 0.35E+00 0.0000000023 9538.41
52 PCG F 0.31E+00 0.0000000018 9725.06
53 PCG F 0.30E+00 0.0000000014 9910.51
54 PCG F 0.35E+00 0.0000000011 10096.47
55 PCG F 0.32E+00 0.0000000009 10283.99
56 PCG F 0.36E+00 0.0000000008 10469.45
57 PCG F 0.33E+00 0.0000000007 10655.42
58 PCG F 0.33E+00 0.0000000006 10841.89
59 PCG F 0.35E+00 0.0000000005 11028.19
60 PCG F 0.33E+00 0.0000000004 11213.76
61 PCG F 0.33E+00 0.0000000003 11399.09
62 PCG F 0.36E+00 0.0000000003 11585.03
63 PCG F 0.32E+00 0.0000000002 11770.81
64 PCG F 0.35E+00 0.0000000002 11956.73
65 PCG F 0.35E+00 0.0000000002 12142.31
66 PCG F 0.32E+00 0.0000000002 12328.74
67 PCG F 0.34E+00 0.0000000001 12515.62
68 PCG F 0.33E+00 0.0000000001 12700.98
69 PCG F 0.35E+00 0.0000000001 12887.86
70 PCG F 0.36E+00 0.0000000001 13074.48
The linear solver converged in 70 iterations.
DEBUG:: Pz*dT 0.00008639 -0.00000565 -0.01007050
DEBUG:: Pz*dHppl -0.00000234 -0.00000085 0.00055955
DEBUG:: Pz*dHppnl -0.00001578 0.00000401 0.00021168
DEBUG:: Force Pz*dHcore 0.00006826 -0.00000250 -0.00929927
DEBUG:: Pz*dVhxc -0.00015227 0.00006351 0.02505178
DEBUG:: Vh(rhoz)*dncore -0.00012746 -0.00000523 0.01642299
DEBUG:: Pin*dK*rhoz 0.00020332 -0.00001952 -0.02782849
DEBUG:: Force Pin*V(rhoz) -0.00007641 0.00003876 0.01364628
DEBUG:: Wz*dS -0.00004840 -0.00002710 0.00349644
DEBUG:: Response Force -0.00005655 0.00000916 0.00784345
DEBUG:: Total Force -0.00005655 0.00000916 0.00784345
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -21246.379094406176591
-------- Informations at step = 8 ------------
Optimization Method = BFGS
Total Energy = -21246.3790944062
Real energy change = -0.0003578374
Predicted change in energy = -0.0001900354
Scaling factor = 0.0000000000
Step size = 0.0144387285
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 16053.525
Convergence check :
Max. step size = 0.0144387285
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0028315206
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = NO
Max. gradient = 0.0030324499
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0003083846
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
Estimated peak process memory after this step [MiB] 9958
--------------------------
OPTIMIZATION STEP: 9
--------------------------
Spin 1
Number of electrons: 1800
Number of occupied orbitals: 1800
Number of molecular orbitals: 1800
Spin 2
Number of electrons: 1800
Number of occupied orbitals: 1800
Number of molecular orbitals: 1800
Number of orbital functions: 6552
Number of independent orbital functions: 6552
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
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 170.6 0.00001044 -21246.3516710582 -2.12E+04
2 OT DIIS 0.15E+00 127.2 0.00000716 -21246.3519568515 -2.86E-04
3 OT DIIS 0.15E+00 128.0 0.00000515 -21246.3520921196 -1.35E-04
4 OT DIIS 0.15E+00 127.9 0.00000158 -21246.3522131750 -1.21E-04
5 OT DIIS 0.15E+00 128.8 0.00000058 -21246.3522195025 -6.33E-06
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -3599.9999999834 0.0000000166
Core density on regular grids: 3599.9999999991 -0.0000000009
Total charge density on r-space grids: 0.0000000157
Total charge density g-space grids: 0.0000000157
Overlap energy of the core charge distribution: 0.00000000000048
Self energy of the core charge distribution: -37856.16740670888248
Core Hamiltonian energy: 10633.78948301613127
Hartree energy: 8640.60512409476178
Exchange-correlation energy: -2676.27571655866450
DFT+U energy: 11.69629665415916
Excited State energy: 0.00028280087528
Total energy: -21246.35221950249615
outer SCF iter = 1 RMS gradient = 0.58E-06 energy = -21246.3522195025
outer SCF loop converged in 1 iterations or 5 steps
Integrated absolute spin density : 611.0235986215
Ideal and single determinant S**2 : 0.000000 337.234143
*******************************************************************************
** **
** ######## ####### ####### ######## ####### ######## **
** ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ###### ####### ## **
** ## ## ## ## ## ## ## ## **
** ## ####### ####### ## ## ## **
** **
*******************************************************************************
KERNEL| FULL
FUNCTIONAL| PBE:
FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
FUNCTIONAL| pp. 3865-3868, (1996){spin polarized}
KERNEL| Spin symmetry of excitations Unrestricted
TDDFPT| Number of states calculated 2
TDDFPT| Number of Davidson iterations 200
TDDFPT| Davidson iteration convergence 0.367E-06
TDDFPT| Max. number of Krylov space vectors 5000
-------------------------------------------------------------------------------
- TDDFPT Initial Guess -
-------------------------------------------------------------------------------
State Occupied -> Virtual Excitation
number orbital orbital energy (eV)
-------------------------------------------------------------------------------
1 1800 (alp) 1801 (alp) 0.02574
2 1800 (alp) 1802 (alp) 0.22398
Number of active states: 17107200
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- TDDFPT WAVEFUNCTION OPTIMIZATION -
-------------------------------------------------------------------------------
Step Time Convergence Conv. states
-------------------------------------------------------------------------------
State Exc. energy (eV) Convergence (eV)
1 0.0257838 4.8416E-05
2 0.1123850 -1.1160E-01
1 219.6 4.1011E-03 0
State Exc. energy (eV) Convergence (eV)
1 0.0257483 -3.5519E-05
2 0.0855303 -2.6855E-02
2 220.2 9.8689E-04 0
State Exc. energy (eV) Convergence (eV)
1 0.0257476 -7.5129E-07
2 0.0740223 -1.1508E-02
3 223.2 4.2291E-04 1
State Exc. energy (eV) Convergence (eV)
1 0.0257474 -1.7924E-07
2 0.0701108 -3.9115E-03
4 221.1 1.4374E-04 1
State Exc. energy (eV) Convergence (eV)
1 0.0257474 -3.2608E-08
2 0.0698524 -2.5834E-04
5 222.9 9.4938E-06 1
State Exc. energy (eV) Convergence (eV)
1 0.0257473 -9.2482E-09
2 0.0697695 -8.2954E-05
6 222.6 3.0485E-06 1
State Exc. energy (eV) Convergence (eV)
1 0.0257473 -1.5569E-09
2 0.0697482 -2.1255E-05
7 223.0 7.8112E-07 1
State Exc. energy (eV) Convergence (eV)
1 0.0257473 -1.1207E-09
2 0.0697411 -7.0779E-06
8 195.9 2.6011E-07 2
------------------------- Restart Davidson iterations -------------------------
State Exc. energy (eV) Convergence (eV)
1 0.0257473 -3.1745E-15
2 0.0697411 4.7558E-15
9 193.5 1.7477E-16 2
-------------------------------------------------------------------------------
- TDDFPT run converged in 9 iteration(s)
-------------------------------------------------------------------------------
U-TDDFPT states of multiplicity 1
Transition dipoles calculated using velocity formulation
State Excitation Transition dipole (a.u.) Oscillator
number energy (eV) x y z strength (a.u.)
------------------------------------------------------------------------
TDDFPT| 1 0.02575 1.7042E-02 2.7345E-02 4.9830E-02 2.22117E-06
TDDFPT| 2 0.06974 1.3926E+00 1.9683E-01 1.1295E-01 3.40138E-03
TDDFPT : CheckSum = 0.273202E-02
-------------------------------------------------------------------------------
- Excitation analysis -
-------------------------------------------------------------------------------
State Occupied Virtual Excitation
number orbital orbital amplitude
-------------------------------------------------------------------------------
1 0.02575 eV
1800 (alp) 1801 (alp) 0.999998
2 0.06974 eV
1800 (alp) 1802 (alp) 0.983456
1800 (alp) 1806 (alp) -0.094775
1800 (alp) 1821 (alp) -0.050863
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- Natural Orbital analysis -
-------------------------------------------------------------------------------
STATE NR. 1 0.02575 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 1.00000 Sum Eigv: 1.00000
STATE NR. 2 0.06974 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.99703 Sum Eigv: 0.99703
-------------------------------------------------------------------------------
Calculate properties for state: 1 with excitation energy 0.02575 eV
DEBUG:: Px*dKh[X] 0.00000000 0.00000000 -0.00000000
DEBUG:: Px*dKf[X] -0.00000000 0.00000000 -0.00000000
DEBUG:: P*dKg[X] -0.00000000 0.00000000 0.00000000
DEBUG:: Wx*dS 0.00000000 -0.00000000 -0.00000000
DEBUG:: xWx*dS -0.00000000 -0.00000011 0.00000021
DEBUG:: WK*dS -0.00000000 -0.00000000 0.00000000
DEBUG:: Excitation Force -0.00000000 -0.00000011 0.00000021
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 370524 cutoff [a.u.] 150.00
count for grid 2: 218078 cutoff [a.u.] 50.00
count for grid 3: 200226 cutoff [a.u.] 16.67
count for grid 4: 336 cutoff [a.u.] 5.56
total gridlevel count : 789164
!--------------------------- Excited State Energy ----------------------------!
Excitation Energy [Hartree] 0.0009461975
Total Energy [Hartree] ****************
!-----------------------------------------------------------------------------!
!--------------------------- Excited State Forces ----------------------------!
Iteration Method Restart Stepsize Convergence Time
------------------------------------------------------------------------------
1 PCG F 0.00E+00 0.0010272078 51.05
2 PCG F 0.27E+00 0.0001446850 238.27
3 PCG F 0.20E+00 0.0000161593 425.42
4 PCG F 0.37E+00 0.0000139988 612.65
5 PCG F 0.31E+00 0.0000139223 798.94
6 PCG F 0.31E+00 0.0000062224 985.44
7 PCG F 0.30E+00 0.0000038010 1171.06
8 PCG F 0.33E+00 0.0000029006 1356.32
9 PCG F 0.27E+00 0.0000017087 1543.43
10 PCG F 0.38E+00 0.0000013276 1773.53
11 PCG F 0.26E+00 0.0000007094 2088.75
12 PCG F 0.28E+00 0.0000003861 2396.96
13 PCG F 0.35E+00 0.0000002534 2645.53
14 PCG F 0.30E+00 0.0000001776 2830.58
15 PCG F 0.29E+00 0.0000000850 3017.79
16 PCG F 0.29E+00 0.0000000498 3208.69
17 PCG F 0.33E+00 0.0000000410 3397.96
18 PCG F 0.31E+00 0.0000000314 3584.87
19 PCG F 0.32E+00 0.0000000230 3771.98
20 PCG F 0.31E+00 0.0000000172 3962.00
21 PCG F 0.33E+00 0.0000000155 4148.80
22 PCG F 0.35E+00 0.0000000148 4336.55
23 PCG F 0.35E+00 0.0000000141 4522.85
24 PCG F 0.38E+00 0.0000000157 4710.92
25 PCG F 0.39E+00 0.0000000169 5022.00
26 PCG F 0.44E+00 0.0000000223 5335.88
27 PCG F 0.41E+00 0.0000000270 5649.49
28 PCG F 0.48E+00 0.0000000394 5963.01
29 PCG F 0.43E+00 0.0000000511 6275.18
30 PCG F 0.40E+00 0.0000000642 6588.18
31 PCG F 0.44E+00 0.0000000871 6900.22
32 PCG F 0.44E+00 0.0000001309 7210.60
33 PCG F 0.44E+00 0.0000001878 7524.48
34 PCG F 0.45E+00 0.0000002708 7836.56
35 PCG F 0.43E+00 0.0000003889 8146.82
36 PCG F 0.46E+00 0.0000005804 8459.57
37 PCG F 0.51E+00 0.0000010468 8769.26
38 PCG F 0.45E+00 0.0000017285 9080.58
39 PCG F 0.46E+00 0.0000028729 9393.71
40 PCG F 0.52E+00 0.0000060128 9703.16
41 PCG F 0.58E+00 0.0000166514 10014.96
42 PCG F 0.15E+01 0.0002312941 10325.67
43 PCG F 0.10E+01 0.0084133940 10636.88
44 PCG F 0.10E+01 7.1761310197 10947.17
45 PCG F 0.10E+01 **************** 11258.14
46 PCG F 0.10E+01 **************** 11568.73
47 PCG F 0.10E+01 **************** 11880.21
48 PCG F 0.10E+01 **************** 12192.77
49 PCG F 0.10E+01 **************** 12503.67
50 PCG F NaN NaN 12815.52
51 PCG T NaN NaN 12857.39
52 PCG F NaN NaN 12880.61
53 PCG F NaN NaN 12903.79
54 PCG F NaN NaN 12927.49
55 PCG F NaN NaN 12950.75
56 PCG F NaN NaN 12973.56
57 PCG F NaN NaN 12997.13
58 PCG F NaN NaN 13020.48
59 PCG F NaN NaN 13044.08
60 PCG F NaN NaN 13067.29
61 PCG F NaN NaN 13089.21
62 PCG F NaN NaN 13112.53
63 PCG F NaN NaN 13135.23
64 PCG F NaN NaN 13158.98
65 PCG F NaN NaN 13182.04
66 PCG F NaN NaN 13205.84
67 PCG F NaN NaN 13229.16
68 PCG F NaN NaN 13252.61
69 PCG F NaN NaN 13275.75
70 PCG F NaN NaN 13299.43
71 PCG F NaN NaN 13322.36
72 PCG F NaN NaN 13345.78
73 PCG F NaN NaN 13368.89
74 PCG F NaN NaN 13392.52
75 PCG F NaN NaN 13414.72
76 PCG F NaN NaN 13438.38
77 PCG F NaN NaN 13461.13
78 PCG F NaN NaN 13484.02
79 PCG F NaN NaN 13507.31
80 PCG F NaN NaN 13530.56
81 PCG F NaN NaN 13553.73
82 PCG F NaN NaN 13576.75
83 PCG F NaN NaN 13599.91
84 PCG F NaN NaN 13623.21
85 PCG F NaN NaN 13646.38
86 PCG F NaN NaN 13669.32
87 PCG F NaN NaN 13692.34
88 PCG F NaN NaN 13715.41
89 PCG F NaN NaN 13738.86
90 PCG F NaN NaN 13761.53
91 PCG F NaN NaN 13784.82
92 PCG F NaN NaN 13808.44
93 PCG F NaN NaN 13831.17
94 PCG F NaN NaN 13854.28
95 PCG F NaN NaN 13877.87
96 PCG F NaN NaN 13900.89
97 PCG F NaN NaN 13924.15
98 PCG F NaN NaN 13947.38
99 PCG F NaN NaN 13970.91
100 PCG F NaN NaN 13994.13
The linear solver didn't converge! Maximum number of iterations reached.
DEBUG:: Pz*dT NaN NaN NaN
DEBUG:: Pz*dHppl NaN NaN NaN
DEBUG:: Pz*dHppnl NaN NaN NaN
DEBUG:: Force Pz*dHcore NaN NaN NaN
DEBUG:: Pz*dVhxc NaN NaN NaN
DEBUG:: Vh(rhoz)*dncore NaN NaN NaN
DEBUG:: Pin*dK*rhoz NaN NaN NaN
DEBUG:: Force Pin*V(rhoz) NaN NaN NaN
DEBUG:: Wz*dS NaN NaN NaN
DEBUG:: Response Force NaN NaN NaN
DEBUG:: Total Force NaN NaN NaN
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -21246.376874392179161
-------- Informations at step = 9 ------------
Optimization Method = BFGS
Total Energy = -21246.3768743922
Real energy change = 0.0022200140
Predicted change in energy = -0.0000802570
Scaling factor = 0.0000000000
Step size = 0.0133824005
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 18181.583
Convergence check :
Max. step size = 0.0133824005
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0015312704
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = NaN
Conv. limit for gradients = 0.0003000000
Conv. in gradients = YES
RMS gradient = NaN
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
Estimated peak process memory after this step [MiB] 9958
--------------------------
OPTIMIZATION STEP: 10
--------------------------
Spin 1
Number of electrons: 1800
Number of occupied orbitals: 1800
Number of molecular orbitals: 1800
Spin 2
Number of electrons: 1800
Number of occupied orbitals: 1800
Number of molecular orbitals: 1800
Number of orbital functions: 6552
Number of independent orbital functions: 6552
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
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:95 *
*******************************************************************************
===== Routine Calling Stack =====
12 cp_fm_cholesky_decompose
11 make_basis_sm
10 reorthogonalize_vectors
9 wfi_extrapolate
8 scf_env_initial_rho_setup
7 init_scf_run
6 qs_energies
5 qs_forces
4 cp_eval_at
3 geoopt_bfgs
2 cp_geo_opt
1 CP2K
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