Dear all,
I am trying to do tddft simulations of bulk silicon (please see attached
band structure and in/output files).
Since tddft is not implemented for k-points, I have tried using supercells
of sizes up to and including 5x5x5 times the primitive unit cell.
This changes the lowest excitation energy, but unfortunately the lowest
excitation energy does not seem to converge to a value close to the
calculated bandgap of 0.7 eV: the lowest excitation energy decreases from
an energy of 2.2 eV for the single unit cell, to an energy between 0.28 eV
(4x4x4 cell) and 0.85 eV (3x3x3 cell).
Does anybody have any suggestions on tddft simulations of bulk solids?
Best regards,
Laurens
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DBCSR| CPU Multiplication driver XSMM
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Multiplicative factor virtual images 1
DBCSR| Use multiplication densification T
DBCSR| Multiplication size stacks 3
DBCSR| Use memory pool for CPU allocation F
DBCSR| Number of 3D layers SINGLE
DBCSR| Use MPI memory allocation F
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
DBCSR| MPI: My node id 0
DBCSR| MPI: Number of nodes 12
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 2021-03-12 02:08:09.694
***** ** *** *** ** PROGRAM STARTED ON
** **** ****** PROGRAM STARTED BY
***** ** ** ** ** PROGRAM PROCESS ID 27323
**** ** ******* ** PROGRAM STARTED IN
CP2K| version string: CP2K version 8.1
CP2K| source code revision number: git:0b61f2f
CP2K| cp2kflags: omp libint fftw3 libxc parallel mpi3 scalapack xsmm plumed2
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Mon 01 Mar 2021 06:53:24 PM CET
CP2K| Program compiled on
CP2K| Program compiled for Linux-x86-64-intel-regtest
CP2K| Data directory path /sw/arch/Debian10/EB_production/2020/software/CP2K
CP2K| Input file name /scratch/Silicon_TD4_MOLOPT.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name ./BASIS_MOLOPT
GLOBAL| Potential file name ./POTENTIAL
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name Silicon_TD4_MOLOPT
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. SL
GLOBAL| Run type ENERGY_FORCE
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 12
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name Intel(R) Xeon(R) Gold 6130 CPU @ 2.10GHz
GLOBAL| CPUID 1003
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 97589720 97589720 97589720 97589720
MEMORY| MemFree 93420724 93420724 93421228 93420850
MEMORY| Buffers 164 164 164 164
MEMORY| Cached 2173828 2173828 2173828 2173828
MEMORY| Slab 373560 373560 373560 373560
MEMORY| SReclaimable 145748 145748 145748 145748
MEMORY| MemLikelyFree 95740464 95740464 95740968 95740590
*** 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]: 2653.615807
CELL_TOP| Vector a [angstrom 15.540 0.000 0.000 |a| = 15.540000
CELL_TOP| Vector b [angstrom 7.770 13.458 0.000 |b| = 15.540000
CELL_TOP| Vector c [angstrom 7.770 4.486 12.688 |c| = 15.540000
CELL_TOP| Angle (b,c), alpha [degree]: 60.000000
CELL_TOP| Angle (a,c), beta [degree]: 60.000000
CELL_TOP| Angle (a,b), gamma [degree]: 60.000000
CELL_TOP| Requested initial symmetry: RHOMBOHEDRAL
CELL_TOP| Numerically orthorhombic: NO
CELL_UC| Volume [angstrom^3]: 41.462747
CELL_UC| Vector a [angstrom] 3.885 0.000 0.000 |a| = 3.885000
CELL_UC| Vector b [angstrom] 1.943 3.365 0.000 |b| = 3.885000
CELL_UC| Vector c [angstrom] 1.943 1.122 3.172 |c| = 3.885000
CELL_UC| Angle (b,c), alpha [degree]: 60.000000
CELL_UC| Angle (a,c), beta [degree]: 60.000000
CELL_UC| Angle (a,b), gamma [degree]: 60.000000
CELL_UC| Numerically orthorhombic: NO
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 2653.615807
CELL| Vector a [angstrom]: 15.540 0.000 0.000 |a| = 15.540000
CELL| Vector b [angstrom]: 7.770 13.458 0.000 |b| = 15.540000
CELL| Vector c [angstrom]: 7.770 4.486 12.688 |c| = 15.540000
CELL| Angle (b,c), alpha [degree]: 60.000000
CELL| Angle (a,c), beta [degree]: 60.000000
CELL| Angle (a,b), gamma [degree]: 60.000000
CELL| Requested initial symmetry: RHOMBOHEDRAL
CELL| Numerically orthorhombic: NO
CELL_REF| Volume [angstrom^3]: 2653.615807
CELL_REF| Vector a [angstrom 15.540 0.000 0.000 |a| = 15.540000
CELL_REF| Vector b [angstrom 7.770 13.458 0.000 |b| = 15.540000
CELL_REF| Vector c [angstrom 7.770 4.486 12.688 |c| = 15.540000
CELL_REF| Angle (b,c), alpha [degree]: 60.000000
CELL_REF| Angle (a,c), beta [degree]: 60.000000
CELL_REF| Angle (a,b), gamma [degree]: 60.000000
CELL_REF| Requested initial symmetry: RHOMBOHEDRAL
CELL_REF| Numerically orthorhombic: NO
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
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** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000 - 2020) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
*******************************************************************************
DFT| Spin restricted Kohn-Sham (RKS) calculation RKS
DFT| Multiplicity 1
DFT| Number of spin states 1
DFT| Charge 0
DFT| Self-interaction correction (SIC) NO
DFT| Cutoffs: density 1.000000E-10
DFT| gradient 1.000000E-10
DFT| tau 1.000000E-10
DFT| cutoff_smoothing_range 0.000000E+00
DFT| XC density smoothing NONE
DFT| XC derivatives SPLINE2_SMOOTH
FUNCTIONAL| ROUTINE=NEW
FUNCTIONAL| PBE:
FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
FUNCTIONAL| pp. 3865-3868, (1996){spin unpolarized}
QS| Method: GPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 4
QS| Density cutoff [a.u.]: 140.0
QS| Multi grid cutoff [a.u.]: 1) grid level 140.0
QS| 2) grid level 46.7
QS| 3) grid level 15.6
QS| 4) grid level 5.2
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 20.0
QS| Interaction thresholds: eps_pgf_orb: 1.0E-05
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-12
QS| eps_rho_gspace: 1.0E-10
QS| eps_rho_rspace: 1.0E-10
QS| eps_gvg_rspace: 1.0E-05
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 1.0E-07
ATOMIC KIND INFORMATION
1. Atomic kind: Si Number of atoms: 128
Orbital Basis Set DZVP-MOLOPT-GTH-q4
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 6
Number of Cartesian basis functions: 14
Number of spherical basis functions: 13
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 2.693604 0.024874
1.359614 -0.275696
0.513245 -0.107109
0.326563 0.242920
0.139987 0.078788
0.068212 0.012566
1 2 3s 2.693604 -0.365153
1.359614 1.445800
0.513245 -0.396413
0.326563 -0.233685
0.139987 -0.009926
0.068212 0.115465
1 3 3px 2.693604 -0.025573
1.359614 -0.110996
0.513245 0.067431
0.326563 0.133541
0.139987 0.051922
0.068212 0.011141
1 3 3py 2.693604 -0.025573
1.359614 -0.110996
0.513245 0.067431
0.326563 0.133541
0.139987 0.051922
0.068212 0.011141
1 3 3pz 2.693604 -0.025573
1.359614 -0.110996
0.513245 0.067431
0.326563 0.133541
0.139987 0.051922
0.068212 0.011141
1 4 4px 2.693604 0.153167
1.359614 0.150607
0.513245 -0.216602
0.326563 -0.118497
0.139987 0.049149
0.068212 0.041746
1 4 4py 2.693604 0.153167
1.359614 0.150607
0.513245 -0.216602
0.326563 -0.118497
0.139987 0.049149
0.068212 0.041746
1 4 4pz 2.693604 0.153167
1.359614 0.150607
0.513245 -0.216602
0.326563 -0.118497
0.139987 0.049149
0.068212 0.041746
1 5 4dx2 2.693604 0.360296
1.359614 0.333861
0.513245 0.233394
0.326563 0.057688
0.139987 0.013056
0.068212 0.001834
1 5 4dxy 2.693604 0.624051
1.359614 0.578265
0.513245 0.404251
0.326563 0.099919
0.139987 0.022614
0.068212 0.003177
1 5 4dxz 2.693604 0.624051
1.359614 0.578265
0.513245 0.404251
0.326563 0.099919
0.139987 0.022614
0.068212 0.003177
1 5 4dy2 2.693604 0.360296
1.359614 0.333861
0.513245 0.233394
0.326563 0.057688
0.139987 0.013056
0.068212 0.001834
1 5 4dyz 2.693604 0.624051
1.359614 0.578265
0.513245 0.404251
0.326563 0.099919
0.139987 0.022614
0.068212 0.003177
1 5 4dz2 2.693604 0.360296
1.359614 0.333861
0.513245 0.233394
0.326563 0.057688
0.139987 0.013056
0.068212 0.001834
GTH Potential information for GTH-PBE-q4
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 2.582645
Electronic configuration (s p d ...): 2 2
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.440000 -6.269288
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.435634 8.951742 -2.706271
-2.706271 3.493781
1 0.497942 2.431277
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 1
- Atoms: 128
- Shell sets: 128
- Shells: 640
- Primitive Cartesian functions: 768
- Cartesian basis functions: 1792
- Spherical basis functions: 1664
Maximum angular momentum of- Orbital basis functions: 2
- Local part of the GTH pseudopotential: 0
- Non-local part of the GTH pseudopotential: 2
MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom
Atom Kind Element X Y Z Z(eff) Mass
1 1 Si 14 -0.000001 0.000000 0.000002 4.0000 28.0855
2 1 Si 14 1.942343 1.121416 0.792954 4.0000 28.0855
3 1 Si 14 3.884999 0.000000 0.000002 4.0000 28.0855
4 1 Si 14 5.827343 1.121416 0.792954 4.0000 28.0855
5 1 Si 14 7.769999 0.000000 0.000002 4.0000 28.0855
6 1 Si 14 9.712343 1.121416 0.792954 4.0000 28.0855
7 1 Si 14 11.654999 0.000000 0.000002 4.0000 28.0855
8 1 Si 14 13.597343 1.121416 0.792954 4.0000 28.0855
9 1 Si 14 1.942499 3.364509 0.000002 4.0000 28.0855
10 1 Si 14 3.884843 4.485925 0.792954 4.0000 28.0855
11 1 Si 14 5.827499 3.364509 0.000002 4.0000 28.0855
12 1 Si 14 7.769843 4.485925 0.792954 4.0000 28.0855
13 1 Si 14 9.712499 3.364509 0.000002 4.0000 28.0855
14 1 Si 14 11.654843 4.485925 0.792954 4.0000 28.0855
15 1 Si 14 13.597499 3.364509 0.000002 4.0000 28.0855
16 1 Si 14 15.539843 4.485925 0.792954 4.0000 28.0855
17 1 Si 14 3.884999 6.729018 0.000002 4.0000 28.0855
18 1 Si 14 5.827343 7.850434 0.792954 4.0000 28.0855
19 1 Si 14 7.769999 6.729018 0.000002 4.0000 28.0855
20 1 Si 14 9.712343 7.850434 0.792954 4.0000 28.0855
21 1 Si 14 11.654999 6.729018 0.000002 4.0000 28.0855
22 1 Si 14 13.597343 7.850434 0.792954 4.0000 28.0855
23 1 Si 14 15.539999 6.729018 0.000002 4.0000 28.0855
24 1 Si 14 17.482343 7.850434 0.792954 4.0000 28.0855
25 1 Si 14 5.827499 10.093526 0.000002 4.0000 28.0855
26 1 Si 14 7.769843 11.214942 0.792954 4.0000 28.0855
27 1 Si 14 9.712499 10.093526 0.000002 4.0000 28.0855
28 1 Si 14 11.654843 11.214942 0.792954 4.0000 28.0855
29 1 Si 14 13.597499 10.093526 0.000002 4.0000 28.0855
30 1 Si 14 15.539843 11.214942 0.792954 4.0000 28.0855
31 1 Si 14 17.482499 10.093526 0.000002 4.0000 28.0855
32 1 Si 14 19.424843 11.214942 0.792954 4.0000 28.0855
33 1 Si 14 1.942499 1.121503 3.172091 4.0000 28.0855
34 1 Si 14 3.884843 2.242919 3.965043 4.0000 28.0855
35 1 Si 14 5.827499 1.121503 3.172091 4.0000 28.0855
36 1 Si 14 7.769843 2.242919 3.965043 4.0000 28.0855
37 1 Si 14 9.712499 1.121503 3.172091 4.0000 28.0855
38 1 Si 14 11.654843 2.242919 3.965043 4.0000 28.0855
39 1 Si 14 13.597499 1.121503 3.172091 4.0000 28.0855
40 1 Si 14 15.539843 2.242919 3.965043 4.0000 28.0855
41 1 Si 14 3.884999 4.486012 3.172091 4.0000 28.0855
42 1 Si 14 5.827343 5.607428 3.965043 4.0000 28.0855
43 1 Si 14 7.769999 4.486012 3.172091 4.0000 28.0855
44 1 Si 14 9.712343 5.607428 3.965043 4.0000 28.0855
45 1 Si 14 11.654999 4.486012 3.172091 4.0000 28.0855
46 1 Si 14 13.597343 5.607428 3.965043 4.0000 28.0855
47 1 Si 14 15.539999 4.486012 3.172091 4.0000 28.0855
48 1 Si 14 17.482343 5.607428 3.965043 4.0000 28.0855
49 1 Si 14 5.827499 7.850521 3.172091 4.0000 28.0855
50 1 Si 14 7.769843 8.971936 3.965043 4.0000 28.0855
51 1 Si 14 9.712499 7.850521 3.172091 4.0000 28.0855
52 1 Si 14 11.654843 8.971936 3.965043 4.0000 28.0855
53 1 Si 14 13.597499 7.850521 3.172091 4.0000 28.0855
54 1 Si 14 15.539843 8.971936 3.965043 4.0000 28.0855
55 1 Si 14 17.482499 7.850521 3.172091 4.0000 28.0855
56 1 Si 14 19.424843 8.971936 3.965043 4.0000 28.0855
57 1 Si 14 7.769999 11.215029 3.172091 4.0000 28.0855
58 1 Si 14 9.712343 12.336445 3.965043 4.0000 28.0855
59 1 Si 14 11.654999 11.215029 3.172091 4.0000 28.0855
60 1 Si 14 13.597343 12.336445 3.965043 4.0000 28.0855
61 1 Si 14 15.539999 11.215029 3.172091 4.0000 28.0855
62 1 Si 14 17.482343 12.336445 3.965043 4.0000 28.0855
63 1 Si 14 19.424999 11.215029 3.172091 4.0000 28.0855
64 1 Si 14 21.367343 12.336445 3.965043 4.0000 28.0855
65 1 Si 14 3.884999 2.243006 6.344180 4.0000 28.0855
66 1 Si 14 5.827343 3.364422 7.137132 4.0000 28.0855
67 1 Si 14 7.769999 2.243006 6.344180 4.0000 28.0855
68 1 Si 14 9.712343 3.364422 7.137132 4.0000 28.0855
69 1 Si 14 11.654999 2.243006 6.344180 4.0000 28.0855
70 1 Si 14 13.597343 3.364422 7.137132 4.0000 28.0855
71 1 Si 14 15.539999 2.243006 6.344180 4.0000 28.0855
72 1 Si 14 17.482343 3.364422 7.137132 4.0000 28.0855
73 1 Si 14 5.827499 5.607515 6.344180 4.0000 28.0855
74 1 Si 14 7.769843 6.728931 7.137132 4.0000 28.0855
75 1 Si 14 9.712499 5.607515 6.344180 4.0000 28.0855
76 1 Si 14 11.654843 6.728931 7.137132 4.0000 28.0855
77 1 Si 14 13.597499 5.607515 6.344180 4.0000 28.0855
78 1 Si 14 15.539843 6.728931 7.137132 4.0000 28.0855
79 1 Si 14 17.482499 5.607515 6.344180 4.0000 28.0855
80 1 Si 14 19.424843 6.728931 7.137132 4.0000 28.0855
81 1 Si 14 7.769999 8.972024 6.344180 4.0000 28.0855
82 1 Si 14 9.712343 10.093439 7.137132 4.0000 28.0855
83 1 Si 14 11.654999 8.972024 6.344180 4.0000 28.0855
84 1 Si 14 13.597343 10.093439 7.137132 4.0000 28.0855
85 1 Si 14 15.539999 8.972024 6.344180 4.0000 28.0855
86 1 Si 14 17.482343 10.093439 7.137132 4.0000 28.0855
87 1 Si 14 19.424999 8.972024 6.344180 4.0000 28.0855
88 1 Si 14 21.367343 10.093439 7.137132 4.0000 28.0855
89 1 Si 14 9.712499 12.336532 6.344180 4.0000 28.0855
90 1 Si 14 11.654843 13.457948 7.137132 4.0000 28.0855
91 1 Si 14 13.597499 12.336532 6.344180 4.0000 28.0855
92 1 Si 14 15.539843 13.457948 7.137132 4.0000 28.0855
93 1 Si 14 17.482499 12.336532 6.344180 4.0000 28.0855
94 1 Si 14 19.424843 13.457948 7.137132 4.0000 28.0855
95 1 Si 14 21.367499 12.336532 6.344180 4.0000 28.0855
96 1 Si 14 23.309843 13.457948 7.137132 4.0000 28.0855
97 1 Si 14 5.827499 3.364509 9.516270 4.0000 28.0855
98 1 Si 14 7.769843 4.485925 10.309221 4.0000 28.0855
99 1 Si 14 9.712499 3.364509 9.516270 4.0000 28.0855
100 1 Si 14 11.654843 4.485925 10.309221 4.0000 28.0855
101 1 Si 14 13.597499 3.364509 9.516270 4.0000 28.0855
102 1 Si 14 15.539843 4.485925 10.309221 4.0000 28.0855
103 1 Si 14 17.482499 3.364509 9.516270 4.0000 28.0855
104 1 Si 14 19.424843 4.485925 10.309221 4.0000 28.0855
105 1 Si 14 7.769999 6.729018 9.516270 4.0000 28.0855
106 1 Si 14 9.712343 7.850434 10.309221 4.0000 28.0855
107 1 Si 14 11.654999 6.729018 9.516270 4.0000 28.0855
108 1 Si 14 13.597343 7.850434 10.309221 4.0000 28.0855
109 1 Si 14 15.539999 6.729018 9.516270 4.0000 28.0855
110 1 Si 14 17.482343 7.850434 10.309221 4.0000 28.0855
111 1 Si 14 19.424999 6.729018 9.516270 4.0000 28.0855
112 1 Si 14 21.367343 7.850434 10.309221 4.0000 28.0855
113 1 Si 14 9.712499 10.093526 9.516270 4.0000 28.0855
114 1 Si 14 11.654843 11.214942 10.309221 4.0000 28.0855
115 1 Si 14 13.597499 10.093526 9.516270 4.0000 28.0855
116 1 Si 14 15.539843 11.214942 10.309221 4.0000 28.0855
117 1 Si 14 17.482499 10.093526 9.516270 4.0000 28.0855
118 1 Si 14 19.424843 11.214942 10.309221 4.0000 28.0855
119 1 Si 14 21.367499 10.093526 9.516270 4.0000 28.0855
120 1 Si 14 23.309843 11.214942 10.309221 4.0000 28.0855
121 1 Si 14 11.654999 13.458035 9.516270 4.0000 28.0855
122 1 Si 14 13.597343 14.579451 10.309221 4.0000 28.0855
123 1 Si 14 15.539999 13.458035 9.516270 4.0000 28.0855
124 1 Si 14 17.482343 14.579451 10.309221 4.0000 28.0855
125 1 Si 14 19.424999 13.458035 9.516270 4.0000 28.0855
126 1 Si 14 21.367343 14.579451 10.309221 4.0000 28.0855
127 1 Si 14 23.309999 13.458035 9.516270 4.0000 28.0855
128 1 Si 14 25.252343 14.579451 10.309221 4.0000 28.0855
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 300
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-05
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
added MOs 10 0
--------------------------------------------------------
Mixing method: BROYDEN_MIXING
charge density mixing in g-space
--------------------------------------------------------
Smear method: FERMI_DIRAC
Electronic temperature [K]: 300.0
Electronic temperature [a.u.]: 9.50E-04
Accuracy threshold: 1.00E-10
--------------------------------------------------------
No outer SCF
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 12 processors
PW_GRID| Real space group dimensions 12 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 140.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -80 79 Points: 160
PW_GRID| Bounds 2 -80 79 Points: 160
PW_GRID| Bounds 3 -80 79 Points: 160
PW_GRID| Volume element (a.u.^3) 0.4372E-02 Volume (a.u.^3) 17907.4873
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 341333.3 341440 341280
PW_GRID| G-Rays 2133.3 2134 2133
PW_GRID| Real Space Points 341333.3 358400 332800
PW_GRID| Information for grid number 2
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 12 processors
PW_GRID| Real space group dimensions 12 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 46.7
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 -48 47 Points: 96
PW_GRID| Volume element (a.u.^3) 0.2024E-01 Volume (a.u.^3) 17907.4873
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 73728.0 73824 73632
PW_GRID| G-Rays 768.0 769 767
PW_GRID| Real Space Points 73728.0 73728 73728
PW_GRID| Information for grid number 3
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 12 processors
PW_GRID| Real space group dimensions 12 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 15.6
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 -27 26 Points: 54
PW_GRID| Volume element (a.u.^3) 0.1137 Volume (a.u.^3) 17907.4873
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 13122.0 13230 13068
PW_GRID| G-Rays 243.0 245 242
PW_GRID| Real Space Points 13122.0 14580 11664
PW_GRID| Information for grid number 4
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 12 processors
PW_GRID| Real space group dimensions 12 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 5.2
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -16 15 Points: 32
PW_GRID| Bounds 2 -16 15 Points: 32
PW_GRID| Bounds 3 -16 15 Points: 32
PW_GRID| Volume element (a.u.^3) 0.5465 Volume (a.u.^3) 17907.4873
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 2730.7 2752 2688
PW_GRID| G-Rays 85.3 86 84
PW_GRID| Real Space Points 2730.7 3072 2048
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -80 79 Points: 160
RS_GRID| Bounds 2 -80 79 Points: 160
RS_GRID| Bounds 3 -80 79 Points: 160
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
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 -48 47 Points: 96
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
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 -27 26 Points: 54
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 -16 15 Points: 32
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 266
Number of orbital functions: 1664
Number of independent orbital functions: 1664
Extrapolation method: initial_guess
Atomic guess: The first density matrix is obtained in terms of atomic orbitals
and electronic configurations assigned to each atomic kind
Guess for atomic kind: Si
Electronic structure
Total number of core electrons 10.00
Total number of valence electrons 4.00
Total number of electrons 14.00
Multiplicity not specified
S [ 2.00 2.00] 2.00
P [ 6.00] 2.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.445668E-01 -3.664302335713
2 0.121859E-01 -3.665939381244
3 0.436708E-04 -3.666074126300
4 0.166666E-06 -3.666074128220
Energy components [Hartree] Total Energy :: -3.666074128220
Band Energy :: -0.980841103834
Kinetic Energy :: 1.367951206255
Potential Energy :: -5.034025334475
Virial (-V/T) :: 3.679974337868
Core Energy :: -5.667709070418
XC Energy :: -0.980659517413
Coulomb Energy :: 2.982294459610
Total Pseudopotential Energy :: -7.080100425171
Local Pseudopotential Energy :: -7.908969433835
Nonlocal Pseudopotential Energy :: 0.828869008664
Confinement :: 0.444401484983
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.368942 -10.039414
1 1 2.000 -0.121479 -3.305608
Total Electron Density at R=0: 0.000072
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
512 512.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Diag. 0.40E+00 1121.2 0.92881109 -509.9650881124 -5.10E+02
2 Broy./Diag. 0.40E+00 1116.0 0.02499268 -500.3975000227 9.57E+00
3 Broy./Diag. 0.40E+00 1130.5 0.03589764 -501.8858550880 -1.49E+00
4 Broy./Diag. 0.40E+00 1129.5 0.00039334 -503.9322062449 -2.05E+00
5 Broy./Diag. 0.40E+00 1181.6 0.00067107 -503.4242895402 5.08E-01
6 Broy./Diag. 0.40E+00 1167.4 0.00003517 -503.3605380864 6.38E-02
7 Broy./Diag. 0.40E+00 1203.9 0.00005290 -503.3748843536 -1.43E-02
8 Broy./Diag. 0.40E+00 1162.6 0.00000063 -503.3775566785 -2.67E-03
*** SCF run converged in 8 steps ***
Electronic density on regular grids: -511.9999999998 0.0000000002
Core density on regular grids: 511.9999999093 -0.0000000907
Total charge density on r-space grids: -0.0000000905
Total charge density g-space grids: -0.0000000905
Overlap energy of the core charge distribution: 0.00000000045654
Self energy of the core charge distribution: -1313.02303080205115
Core Hamiltonian energy: 275.41599365291495
Hartree energy: 687.65265054862255
Exchange-correlation energy: -153.42317007180631
Electronic entropic energy: -0.00000000662160
Fermi energy: 0.19900970269847
Total energy: -503.37755667848489
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Si 1 4.000000 -0.000000
2 Si 1 4.000000 -0.000000
3 Si 1 4.000000 -0.000000
4 Si 1 4.000000 -0.000000
5 Si 1 4.000000 -0.000000
6 Si 1 4.000000 -0.000000
7 Si 1 4.000000 -0.000000
8 Si 1 4.000000 -0.000000
9 Si 1 4.000000 0.000000
10 Si 1 4.000000 -0.000000
11 Si 1 4.000000 0.000000
12 Si 1 4.000000 -0.000000
13 Si 1 4.000000 0.000000
14 Si 1 4.000000 -0.000000
15 Si 1 4.000000 0.000000
16 Si 1 4.000000 0.000000
17 Si 1 4.000000 0.000000
18 Si 1 4.000000 -0.000000
19 Si 1 4.000000 0.000000
20 Si 1 4.000000 -0.000000
21 Si 1 4.000000 0.000000
22 Si 1 4.000000 -0.000000
23 Si 1 4.000000 0.000000
24 Si 1 4.000000 -0.000000
25 Si 1 4.000000 0.000000
26 Si 1 4.000000 0.000000
27 Si 1 4.000000 0.000000
28 Si 1 4.000000 0.000000
29 Si 1 4.000000 0.000000
30 Si 1 4.000000 0.000000
31 Si 1 4.000000 0.000000
32 Si 1 4.000000 0.000000
33 Si 1 4.000000 -0.000000
34 Si 1 4.000000 -0.000000
35 Si 1 4.000000 -0.000000
36 Si 1 4.000000 -0.000000
37 Si 1 4.000000 -0.000000
38 Si 1 4.000000 -0.000000
39 Si 1 4.000000 -0.000000
40 Si 1 4.000000 -0.000000
41 Si 1 4.000000 0.000000
42 Si 1 4.000000 -0.000000
43 Si 1 4.000000 0.000000
44 Si 1 4.000000 -0.000000
45 Si 1 4.000000 0.000000
46 Si 1 4.000000 -0.000000
47 Si 1 4.000000 0.000000
48 Si 1 4.000000 -0.000000
49 Si 1 4.000000 0.000000
50 Si 1 4.000000 -0.000000
51 Si 1 4.000000 0.000000
52 Si 1 4.000000 -0.000000
53 Si 1 4.000000 0.000000
54 Si 1 4.000000 -0.000000
55 Si 1 4.000000 0.000000
56 Si 1 4.000000 -0.000000
57 Si 1 4.000000 0.000000
58 Si 1 4.000000 0.000000
59 Si 1 4.000000 0.000000
60 Si 1 4.000000 0.000000
61 Si 1 4.000000 0.000000
62 Si 1 4.000000 0.000000
63 Si 1 4.000000 0.000000
64 Si 1 4.000000 0.000000
65 Si 1 4.000000 -0.000000
66 Si 1 4.000001 -0.000001
67 Si 1 4.000000 -0.000000
68 Si 1 4.000000 -0.000000
69 Si 1 4.000000 -0.000000
70 Si 1 4.000000 -0.000000
71 Si 1 4.000000 0.000000
72 Si 1 4.000000 -0.000000
73 Si 1 4.000000 0.000000
74 Si 1 4.000000 -0.000000
75 Si 1 4.000000 0.000000
76 Si 1 4.000000 -0.000000
77 Si 1 4.000000 0.000000
78 Si 1 4.000000 -0.000000
79 Si 1 4.000000 0.000000
80 Si 1 4.000000 -0.000000
81 Si 1 4.000000 0.000000
82 Si 1 4.000000 -0.000000
83 Si 1 4.000000 0.000000
84 Si 1 4.000000 -0.000000
85 Si 1 4.000000 0.000000
86 Si 1 4.000000 -0.000000
87 Si 1 4.000000 0.000000
88 Si 1 4.000000 -0.000000
89 Si 1 4.000000 0.000000
90 Si 1 4.000000 -0.000000
91 Si 1 4.000000 0.000000
92 Si 1 4.000000 0.000000
93 Si 1 4.000000 0.000000
94 Si 1 4.000000 0.000000
95 Si 1 4.000000 0.000000
96 Si 1 4.000000 0.000000
97 Si 1 4.000000 -0.000000
98 Si 1 4.000000 -0.000000
99 Si 1 4.000000 -0.000000
100 Si 1 4.000000 -0.000000
101 Si 1 4.000000 -0.000000
102 Si 1 4.000000 -0.000000
103 Si 1 4.000000 -0.000000
104 Si 1 4.000000 -0.000000
105 Si 1 4.000000 0.000000
106 Si 1 4.000000 -0.000000
107 Si 1 4.000000 0.000000
108 Si 1 4.000000 -0.000000
109 Si 1 4.000000 0.000000
110 Si 1 4.000000 -0.000000
111 Si 1 4.000000 0.000000
112 Si 1 4.000000 0.000000
113 Si 1 4.000000 0.000000
114 Si 1 4.000000 -0.000000
115 Si 1 4.000000 0.000000
116 Si 1 4.000000 -0.000000
117 Si 1 4.000000 0.000000
118 Si 1 4.000000 -0.000000
119 Si 1 4.000000 0.000000
120 Si 1 4.000000 -0.000000
121 Si 1 4.000000 0.000000
122 Si 1 4.000000 0.000000
123 Si 1 4.000000 0.000000
124 Si 1 4.000000 0.000000
125 Si 1 4.000000 0.000000
126 Si 1 4.000000 0.000000
127 Si 1 4.000000 0.000000
128 Si 1 4.000000 0.000000
# Total charge 512.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Si 1 4.000 4.000 -0.000
2 Si 1 4.000 4.000 0.000
3 Si 1 4.000 4.000 -0.000
4 Si 1 4.000 4.000 0.000
5 Si 1 4.000 4.000 -0.000
6 Si 1 4.000 4.000 0.000
7 Si 1 4.000 4.000 -0.000
8 Si 1 4.000 4.000 0.000
9 Si 1 4.000 4.000 0.000
10 Si 1 4.000 4.000 -0.000
11 Si 1 4.000 4.000 0.000
12 Si 1 4.000 4.000 0.000
13 Si 1 4.000 4.000 0.000
14 Si 1 4.000 4.000 0.000
15 Si 1 4.000 4.000 0.000
16 Si 1 4.000 4.000 -0.000
17 Si 1 4.000 4.000 -0.000
18 Si 1 4.000 4.000 -0.000
19 Si 1 4.000 4.000 -0.000
20 Si 1 4.000 4.000 -0.000
21 Si 1 4.000 4.000 -0.000
22 Si 1 4.000 4.000 -0.000
23 Si 1 4.000 4.000 -0.000
24 Si 1 4.000 4.000 -0.000
25 Si 1 4.000 4.000 -0.000
26 Si 1 4.000 4.000 0.000
27 Si 1 4.000 4.000 -0.000
28 Si 1 4.000 4.000 0.000
29 Si 1 4.000 4.000 -0.000
30 Si 1 4.000 4.000 0.000
31 Si 1 4.000 4.000 -0.000
32 Si 1 4.000 4.000 0.000
33 Si 1 4.000 4.000 -0.000
34 Si 1 4.000 4.000 -0.000
35 Si 1 4.000 4.000 -0.000
36 Si 1 4.000 4.000 -0.000
37 Si 1 4.000 4.000 -0.000
38 Si 1 4.000 4.000 -0.000
39 Si 1 4.000 4.000 -0.000
40 Si 1 4.000 4.000 -0.000
41 Si 1 4.000 4.000 0.000
42 Si 1 4.000 4.000 -0.000
43 Si 1 4.000 4.000 0.000
44 Si 1 4.000 4.000 -0.000
45 Si 1 4.000 4.000 0.000
46 Si 1 4.000 4.000 -0.000
47 Si 1 4.000 4.000 0.000
48 Si 1 4.000 4.000 -0.000
49 Si 1 4.000 4.000 0.000
50 Si 1 4.000 4.000 -0.000
51 Si 1 4.000 4.000 0.000
52 Si 1 4.000 4.000 -0.000
53 Si 1 4.000 4.000 0.000
54 Si 1 4.000 4.000 -0.000
55 Si 1 4.000 4.000 0.000
56 Si 1 4.000 4.000 -0.000
57 Si 1 4.000 4.000 -0.000
58 Si 1 4.000 4.000 -0.000
59 Si 1 4.000 4.000 -0.000
60 Si 1 4.000 4.000 -0.000
61 Si 1 4.000 4.000 -0.000
62 Si 1 4.000 4.000 -0.000
63 Si 1 4.000 4.000 -0.000
64 Si 1 4.000 4.000 -0.000
65 Si 1 4.000 4.000 -0.000
66 Si 1 4.000 4.000 -0.000
67 Si 1 4.000 4.000 -0.000
68 Si 1 4.000 4.000 -0.000
69 Si 1 4.000 4.000 -0.000
70 Si 1 4.000 4.000 -0.000
71 Si 1 4.000 4.000 -0.000
72 Si 1 4.000 4.000 -0.000
73 Si 1 4.000 4.000 0.000
74 Si 1 4.000 4.000 -0.000
75 Si 1 4.000 4.000 0.000
76 Si 1 4.000 4.000 -0.000
77 Si 1 4.000 4.000 0.000
78 Si 1 4.000 4.000 -0.000
79 Si 1 4.000 4.000 0.000
80 Si 1 4.000 4.000 -0.000
81 Si 1 4.000 4.000 0.000
82 Si 1 4.000 4.000 -0.000
83 Si 1 4.000 4.000 0.000
84 Si 1 4.000 4.000 -0.000
85 Si 1 4.000 4.000 0.000
86 Si 1 4.000 4.000 -0.000
87 Si 1 4.000 4.000 0.000
88 Si 1 4.000 4.000 -0.000
89 Si 1 4.000 4.000 -0.000
90 Si 1 4.000 4.000 -0.000
91 Si 1 4.000 4.000 -0.000
92 Si 1 4.000 4.000 -0.000
93 Si 1 4.000 4.000 -0.000
94 Si 1 4.000 4.000 -0.000
95 Si 1 4.000 4.000 -0.000
96 Si 1 4.000 4.000 -0.000
97 Si 1 4.000 4.000 -0.000
98 Si 1 4.000 4.000 -0.000
99 Si 1 4.000 4.000 -0.000
100 Si 1 4.000 4.000 -0.000
101 Si 1 4.000 4.000 -0.000
102 Si 1 4.000 4.000 -0.000
103 Si 1 4.000 4.000 -0.000
104 Si 1 4.000 4.000 -0.000
105 Si 1 4.000 4.000 -0.000
106 Si 1 4.000 4.000 -0.000
107 Si 1 4.000 4.000 -0.000
108 Si 1 4.000 4.000 -0.000
109 Si 1 4.000 4.000 -0.000
110 Si 1 4.000 4.000 -0.000
111 Si 1 4.000 4.000 -0.000
112 Si 1 4.000 4.000 -0.000
113 Si 1 4.000 4.000 -0.000
114 Si 1 4.000 4.000 -0.000
115 Si 1 4.000 4.000 -0.000
116 Si 1 4.000 4.000 -0.000
117 Si 1 4.000 4.000 -0.000
118 Si 1 4.000 4.000 -0.000
119 Si 1 4.000 4.000 -0.000
120 Si 1 4.000 4.000 -0.000
121 Si 1 4.000 4.000 -0.000
122 Si 1 4.000 4.000 -0.000
123 Si 1 4.000 4.000 -0.000
124 Si 1 4.000 4.000 -0.000
125 Si 1 4.000 4.000 -0.000
126 Si 1 4.000 4.000 -0.000
127 Si 1 4.000 4.000 -0.000
128 Si 1 4.000 4.000 -0.000
Total Charge -0.000
!-----------------------------------------------------------------------------!
*******************************************************************************
** **
** ######## ####### ####### ######## ####### ######## **
** ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ###### ####### ## **
** ## ## ## ## ## ## ## ## **
** ## ####### ####### ## ## ## **
** **
*******************************************************************************
-------------------------------------------------------------------------------
- TDDFPT Initial Guess -
-------------------------------------------------------------------------------
State Occupied -> Virtual Excitation
number orbital orbital energy (eV)
-------------------------------------------------------------------------------
1 262 263 0.27277
2 262 264 0.27277
3 261 263 0.27278
4 261 264 0.27278
5 262 265 0.27279
6 262 266 0.27279
7 262 267 0.27279
8 262 268 0.27279
9 261 265 0.27279
10 261 266 0.27279
11 261 267 0.27279
12 261 268 0.27279
13 260 263 0.27280
14 260 264 0.27280
15 260 265 0.27281
16 260 266 0.27281
17 260 267 0.27281
18 260 268 0.27281
19 259 263 0.27434
20 259 264 0.27434
21 259 265 0.27436
22 259 266 0.27436
23 259 267 0.27436
24 259 268 0.27436
25 258 263 0.27436
26 258 264 0.27436
27 257 263 0.27437
28 257 264 0.27437
29 258 265 0.27437
30 258 266 0.27437
Number of active states: 367324
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- TDDFPT WAVEFUNCTION OPTIMIZATION -
-------------------------------------------------------------------------------
Step Time Convergence Conv. states
-------------------------------------------------------------------------------
State Exc. energy (eV) Convergence (eV)
1 0.2784266 5.6536E-03
2 0.2784266 5.6536E-03
3 0.2784339 5.6542E-03
4 0.2784339 5.6542E-03
5 0.2795084 6.7234E-03
6 0.2795084 6.7234E-03
7 0.2795134 6.7283E-03
8 0.2795134 6.7283E-03
9 0.2804976 7.7058E-03
10 0.2804976 7.7058E-03
11 0.2917811 1.8989E-02
12 0.2917811 1.8989E-02
13 0.2943366 2.1537E-02
14 0.2943366 2.1537E-02
15 0.2943409 2.1529E-02
16 0.2943409 2.1529E-02
17 0.2945003 2.1688E-02
18 0.2945003 2.1688E-02
19 0.2945353 2.0191E-02
20 0.2945353 2.0191E-02
21 0.2953402 2.0984E-02
22 0.2953402 2.0984E-02
23 0.2953560 2.1000E-02
24 0.2953560 2.1000E-02
25 0.4739112 1.9955E-01
26 0.4739112 1.9955E-01
27 0.6550684 3.8070E-01
28 0.6550684 3.8070E-01
29 0.6550693 3.8070E-01
30 0.6550693 3.8070E-01
1 2560.8 1.3990E-02 0
State Exc. energy (eV) Convergence (eV)
1 0.2772468 -1.1798E-03
2 0.2772468 -1.1798E-03
3 0.2772537 -1.1802E-03
4 0.2772537 -1.1802E-03
5 0.2783255 -1.1829E-03
6 0.2783255 -1.1829E-03
7 0.2783314 -1.1820E-03
8 0.2783314 -1.1820E-03
9 0.2800044 -4.9312E-04
10 0.2800044 -4.9312E-04
11 0.2868218 -4.9593E-03
12 0.2868218 -4.9593E-03
13 0.2873483 -6.9883E-03
14 0.2873483 -6.9883E-03
15 0.2873529 -6.9880E-03
16 0.2873529 -6.9880E-03
17 0.2883521 -6.1482E-03
18 0.2883521 -6.1482E-03
19 0.2883674 -6.1679E-03
20 0.2883674 -6.1679E-03
21 0.2890216 -6.3186E-03
22 0.2890216 -6.3186E-03
23 0.2890520 -6.3040E-03
24 0.2890520 -6.3040E-03
25 0.2914773 -1.8243E-01
26 0.2914773 -1.8243E-01
27 0.3512483 -3.0382E-01
28 0.3512483 -3.0382E-01
29 0.3718542 -2.8322E-01
30 0.3718542 -2.8322E-01
2 2614.9 1.1165E-02 0
State Exc. energy (eV) Convergence (eV)
1 0.2772287 -1.8101E-05
2 0.2772287 -1.8101E-05
3 0.2772356 -1.8097E-05
4 0.2772356 -1.8097E-05
5 0.2772744 -1.0511E-03
6 0.2772744 -1.0511E-03
7 0.2783077 -2.3730E-05
8 0.2783077 -2.3730E-05
9 0.2783134 -1.6910E-03
10 0.2783134 -1.6910E-03
11 0.2812945 -5.5273E-03
12 0.2812945 -5.5273E-03
13 0.2872652 -8.3031E-05
14 0.2872652 -8.3031E-05
15 0.2872699 -8.2957E-05
16 0.2872699 -8.2957E-05
17 0.2873238 -1.0283E-03
18 0.2873238 -1.0283E-03
19 0.2882679 -9.9409E-05
20 0.2882679 -9.9409E-05
21 0.2882835 -7.3802E-04
22 0.2882835 -7.3802E-04
23 0.2883576 -6.9431E-04
24 0.2883576 -6.9431E-04
25 0.2889530 -2.5243E-03
26 0.2889530 -2.5243E-03
27 0.2889835 -6.2265E-02
28 0.2889835 -6.2265E-02
29 0.2985315 -7.3323E-02
30 0.2985315 -7.3323E-02
3 2659.6 2.6946E-03 0
State Exc. energy (eV) Convergence (eV)
1 0.2772173 -1.1415E-05
2 0.2772173 -1.1415E-05
3 0.2772277 -7.8936E-06
4 0.2772277 -7.8936E-06
5 0.2772347 -3.9706E-05
6 0.2772347 -3.9706E-05
7 0.2783067 -1.0008E-06
8 0.2783067 -1.0008E-06
9 0.2783124 -9.9641E-07
10 0.2783124 -9.9642E-07
11 0.2783789 -2.9156E-03
12 0.2783789 -2.9156E-03
13 0.2872555 -9.7129E-06
14 0.2872555 -9.7129E-06
15 0.2872642 -5.6762E-06
16 0.2872642 -5.6762E-06
17 0.2872689 -5.4950E-05
18 0.2872689 -5.4950E-05
19 0.2882669 -1.0569E-06
20 0.2882669 -1.0569E-06
21 0.2882825 -1.0667E-06
22 0.2882825 -1.0667E-06
23 0.2882947 -6.2942E-05
24 0.2882947 -6.2942E-05
25 0.2889480 -5.0288E-06
26 0.2889480 -5.0288E-06
27 0.2889786 -4.8814E-06
28 0.2889786 -4.8814E-06
29 0.2891412 -9.3903E-03
30 0.2891412 -9.3903E-03
4 2733.2 3.4509E-04 18
State Exc. energy (eV) Convergence (eV)
1 0.2772160 -1.2621E-06
2 0.2772160 -1.2621E-06
3 0.2772274 -3.7256E-07
4 0.2772274 -3.7250E-07
5 0.2772343 -3.7160E-07
6 0.2772343 -3.7160E-07
7 0.2783063 -3.7649E-07
8 0.2783063 -3.7644E-07
9 0.2783120 -3.6599E-07
10 0.2783120 -3.6592E-07
11 0.2783163 -6.2599E-05
12 0.2783163 -6.2599E-05
13 0.2872549 -6.3698E-07
14 0.2872549 -6.3698E-07
15 0.2872640 -1.7442E-07
16 0.2872640 -1.7350E-07
17 0.2872687 -1.7247E-07
18 0.2872687 -1.7245E-07
19 0.2882667 -1.8090E-07
20 0.2882667 -1.8012E-07
21 0.2882823 -1.9189E-07
22 0.2882823 -1.9199E-07
23 0.2882937 -1.0499E-06
24 0.2882937 -1.0499E-06
25 0.2889479 -5.6802E-08
26 0.2889479 -5.6802E-08
27 0.2889782 -3.3347E-07
28 0.2889782 -3.3347E-07
29 0.2889821 -1.5913E-04
30 0.2889821 -1.5913E-04
5 2795.0 5.8479E-06 26
State Exc. energy (eV) Convergence (eV)
1 0.2772156 -3.7561E-07
2 0.2772156 -3.7553E-07
3 0.2772273 -4.7702E-09
4 0.2772274 -2.2347E-09
5 0.2772343 -5.8623E-09
6 0.2772343 -5.5929E-09
7 0.2783063 -3.3089E-09
8 0.2783063 -2.5049E-09
9 0.2783120 -3.6683E-09
10 0.2783120 -3.6430E-09
11 0.2783137 -2.5895E-06
12 0.2783137 -2.5891E-06
13 0.2872547 -1.5319E-07
14 0.2872547 -1.5316E-07
15 0.2872635 -5.0151E-07
16 0.2872638 -2.0892E-07
17 0.2872682 -5.2353E-07
18 0.2872682 -5.1657E-07
19 0.2882662 -4.7593E-07
20 0.2882665 -2.0522E-07
21 0.2882818 -4.9601E-07
22 0.2882819 -3.9364E-07
23 0.2882934 -2.1335E-07
24 0.2882934 -2.1326E-07
25 0.2889479 -8.3207E-09
26 0.2889479 -8.3206E-09
27 0.2889762 -2.0546E-06
28 0.2889762 -2.0065E-06
29 0.2889782 -3.8535E-06
30 0.2889782 -3.8535E-06
6 2282.6 1.4161E-07 30
------------------------- Restart Davidson iterations -------------------------
State Exc. energy (eV) Convergence (eV)
1 0.2772156 1.8410E-15
2 0.2772156 -2.8323E-15
3 0.2772273 5.6645E-16
4 0.2772274 1.3689E-15
5 0.2772343 1.0621E-14
6 0.2772343 1.2273E-15
7 0.2783063 4.0596E-15
8 0.2783063 -8.9688E-16
9 0.2783120 3.6819E-15
10 0.2783120 -3.2099E-15
11 0.2783137 9.4408E-16
12 0.2783137 1.2273E-15
13 0.2872547 9.9129E-16
14 0.2872547 9.9129E-16
15 0.2872635 2.7850E-15
16 0.2872638 -3.7763E-15
17 0.2872682 1.5105E-15
18 0.2872682 5.1925E-15
19 0.2882662 -1.5105E-15
20 0.2882665 -7.5527E-16
21 0.2882818 2.1242E-15
22 0.2882819 6.8918E-15
23 0.2882934 -3.6347E-15
24 0.2882934 -5.1925E-16
25 0.2889479 5.9005E-15
26 0.2889479 1.3689E-15
27 0.2889762 -5.6645E-16
28 0.2889762 3.2099E-15
29 0.2889782 -3.5875E-15
30 0.2889782 -2.5490E-15
7 2233.3 3.9031E-16 30
-------------------------------------------------------------------------------
- TDDFPT run converged in 7 iteration(s)
-------------------------------------------------------------------------------
R-TDDFPT states of multiplicity 1
State Excitation Transition dipole (a.u.) Oscillator
number energy (eV) x y z strength (a.u.)
------------------------------------------------------------------------
TDDFPT| 1 0.27722 -3.4057E-13 2.2515E-14 -2.2262E-13 1.12779E-27
TDDFPT| 2 0.27722 4.4333E-13 2.9655E-13 2.7165E-14 1.93710E-27
TDDFPT| 3 0.27723 1.2263E-13 2.2931E-14 2.3269E-13 4.73448E-28
TDDFPT| 4 0.27723 8.1023E-14 3.4258E-13 1.9270E-13 1.09393E-27
TDDFPT| 5 0.27723 1.7691E-13 -2.6358E-12 1.7342E-12 6.78278E-26
TDDFPT| 6 0.27723 -7.4831E-13 -1.5279E-11 9.0868E-12 2.15022E-24
TDDFPT| 7 0.27831 -2.4536E-13 -3.3014E-13 5.7467E-13 3.40534E-27
TDDFPT| 8 0.27831 2.3223E-13 -1.6573E-13 2.1395E-13 8.67096E-28
TDDFPT| 9 0.27831 -6.8744E-14 -4.7307E-12 2.8794E-12 2.09158E-25
TDDFPT| 10 0.27831 1.4612E-13 -5.3286E-13 6.2806E-13 4.77126E-27
TDDFPT| 11 0.27831 -2.6839E-13 -7.2311E-13 5.3153E-13 5.98290E-27
TDDFPT| 12 0.27831 6.4057E-15 -1.9062E-13 2.6221E-13 7.16860E-28
TDDFPT| 13 0.28725 -2.8411E-13 -1.9596E-12 9.3726E-13 3.37759E-26
TDDFPT| 14 0.28725 -3.9831E-14 4.5645E-13 5.2699E-14 1.49699E-27
TDDFPT| 15 0.28726 -1.0202E-13 -6.8916E-12 4.6256E-12 4.84915E-25
TDDFPT| 16 0.28726 2.2573E-13 3.1562E-12 -7.8205E-13 7.47731E-26
TDDFPT| 17 0.28727 2.4132E-12 6.7314E-11 -3.9755E-11 4.30541E-23
TDDFPT| 18 0.28727 -3.5135E-12 -1.5223E-11 5.3557E-12 1.91981E-24
TDDFPT| 19 0.28827 -1.1031E-14 4.9105E-12 -3.9129E-12 2.78425E-25
TDDFPT| 20 0.28827 1.5260E-14 1.9774E-12 -1.5188E-12 4.39069E-26
TDDFPT| 21 0.28828 -6.2090E-13 1.1482E-11 -8.2463E-12 1.41413E-24
TDDFPT| 22 0.28828 -2.9681E-12 -7.2618E-11 4.1913E-11 4.97136E-23
TDDFPT| 23 0.28829 -5.5395E-13 -1.2797E-13 5.0891E-13 4.11229E-27
TDDFPT| 24 0.28829 -4.6477E-13 -7.9571E-14 1.2095E-13 1.67375E-27
TDDFPT| 25 0.28895 2.1086E-12 2.7109E-12 -4.0431E-12 1.99219E-25
TDDFPT| 26 0.28895 6.3481E-12 8.7497E-12 -1.2727E-11 1.97381E-24
TDDFPT| 27 0.28898 5.0243E-11 1.5481E-09 -9.0524E-10 2.27872E-20
TDDFPT| 28 0.28898 -2.7887E-11 -8.1752E-10 4.7649E-10 6.34468E-21
TDDFPT| 29 0.28898 -9.1149E-15 -1.4876E-11 -1.7144E-11 3.64752E-24
TDDFPT| 30 0.28898 1.0180E-12 1.7303E-10 1.9837E-10 4.90575E-22
TDDFPT : CheckSum = 0.571760E-01
-------------------------------------------------------------------------------
- Excitation analysis -
-------------------------------------------------------------------------------
State Occupied Virtual Excitation
number orbital orbital amplitude
-------------------------------------------------------------------------------
1 0.27722 eV
262 268 -0.626649
261 268 -0.621529
261 267 0.240830
262 267 0.227289
257 267 -0.222067
258 267 -0.219517
258 268 -0.085090
257 268 -0.080686
2 0.27722 eV
262 267 0.626649
261 267 -0.621529
261 268 -0.240830
262 268 0.227289
257 268 -0.222069
258 268 0.219515
258 267 -0.085089
257 267 0.080687
3 0.27723 eV
262 263 -0.628795
260 263 -0.621604
259 264 -0.229319
262 264 0.229260
260 264 0.228409
257 264 -0.217707
259 263 -0.084295
257 263 -0.079408
4 0.27723 eV
262 264 0.628794
260 264 -0.621604
259 263 0.229321
262 263 0.229260
260 263 -0.228409
257 263 -0.217708
259 264 -0.084296
257 264 0.079408
5 0.27723 eV
261 265 -0.627131
260 265 -0.620398
261 266 0.234634
260 266 0.233005
259 266 -0.227520
258 266 -0.216167
259 265 -0.085596
258 265 -0.080909
6 0.27723 eV
261 266 -0.627131
260 266 0.620398
261 265 -0.234634
260 265 0.233005
259 265 -0.227522
258 265 0.216166
259 266 0.085597
258 266 -0.080909
7 0.27831 eV
259 263 -0.598092
257 263 -0.597882
260 264 -0.295859
262 264 -0.281024
257 264 0.223955
259 264 0.213986
260 263 -0.105813
262 263 -0.105227
8 0.27831 eV
259 264 0.598093
257 264 -0.597882
260 263 -0.295858
262 263 0.281023
257 263 -0.223955
259 263 0.213987
260 264 0.105813
262 264 -0.105226
9 0.27831 eV
259 265 0.617569
258 265 0.566542
260 266 0.304858
258 266 -0.294302
261 266 0.266075
259 266 -0.150378
261 265 0.138176
260 265 0.074052
10 0.27831 eV
259 266 0.617571
258 266 -0.566540
260 265 -0.304858
258 265 -0.294301
261 265 0.266075
259 265 0.150380
261 266 -0.138176
260 266 0.074052
11 0.27831 eV
257 267 0.596165
258 267 -0.596032
262 268 -0.288328
261 268 0.287441
258 268 -0.224435
257 268 0.223140
261 267 -0.108197
262 267 0.107734
12 0.27831 eV
257 268 0.596161
258 268 0.596037
262 267 0.288328
261 267 0.287441
258 267 -0.224437
257 267 -0.223138
261 268 0.108197
262 268 0.107734
13 0.28725 eV
261 268 -0.596798
262 268 0.595186
257 267 0.291754
258 267 -0.283812
261 267 0.225921
262 267 -0.221128
257 268 0.108593
258 268 -0.107489
14 0.28725 eV
261 267 -0.596798
262 267 -0.595185
257 268 0.291752
258 268 0.283814
261 268 -0.225921
262 268 -0.221128
257 267 -0.108593
258 267 -0.107490
15 0.28726 eV
260 264 -0.598811
262 264 -0.596645
259 263 0.299226
257 263 0.277475
262 263 -0.230422
260 263 -0.207255
257 264 -0.107204
259 264 -0.103610
16 0.28726 eV
260 263 0.598812
262 263 -0.596648
259 264 0.299228
257 264 -0.277467
262 264 0.230420
260 264 -0.207253
257 263 -0.107208
259 263 0.103618
17 0.28727 eV
260 266 -0.631068
261 265 -0.453919
261 266 -0.452468
259 265 0.318861
258 266 -0.208037
258 265 0.207283
18 0.28727 eV
260 265 0.631077
261 266 0.453920
261 265 -0.452458
259 266 0.318842
258 265 -0.208033
258 266 -0.207313
19 0.28827 eV
257 264 0.633189
259 264 0.616683
259 263 0.236352
260 263 -0.230283
257 263 0.221140
262 263 -0.216455
260 264 0.088222
262 264 0.075561
20 0.28827 eV
257 263 0.633185
259 263 -0.616685
259 264 0.236356
260 264 -0.230283
257 264 -0.221141
262 264 0.216463
260 263 -0.088216
262 263 0.075558
21 0.28828 eV
258 266 -0.628296
259 266 -0.618527
258 265 -0.240338
260 265 0.233396
259 265 -0.227620
261 265 0.210193
260 266 -0.085727
261 266 -0.080358
22 0.28828 eV
258 265 -0.628307
259 265 0.618517
258 266 0.240341
260 266 0.233423
259 266 -0.227615
261 266 -0.210165
260 265 0.085740
261 265 -0.080350
23 0.28829 eV
257 267 -0.650470
258 267 -0.582596
258 268 -0.327198
262 268 0.234521
261 268 0.202253
257 268 -0.136311
261 267 -0.113544
24 0.28829 eV
257 268 0.650474
258 268 -0.582591
258 267 0.327197
262 267 0.234521
261 267 -0.202253
257 267 -0.136313
261 268 -0.113544
25 0.28895 eV
260 267 -0.567668
259 268 -0.557505
260 268 -0.431953
259 267 0.424219
26 0.28895 eV
260 268 -0.567668
259 267 0.557505
260 267 0.431953
259 268 0.424219
27 0.28898 eV
262 266 0.708178
257 265 0.694894
262 265 -0.088022
257 266 0.086372
28 0.28898 eV
262 265 -0.708177
257 266 0.694895
262 266 -0.088022
257 265 -0.086372
29 0.28898 eV
261 263 -0.646619
258 264 0.634407
261 264 0.302017
258 263 0.296313
30 0.28898 eV
261 264 -0.646619
258 263 -0.634407
261 263 -0.302017
258 264 0.296313
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- Natural Orbital analysis -
-------------------------------------------------------------------------------
STATE NR. 1 0.27722 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.88856 Sum Eigv: 0.88856
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.11135 Sum Eigv: 0.99990
STATE NR. 2 0.27722 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.88856 Sum Eigv: 0.88856
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.11135 Sum Eigv: 0.99990
STATE NR. 3 0.27723 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.88650 Sum Eigv: 0.88650
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.11340 Sum Eigv: 0.99990
STATE NR. 4 0.27723 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.88650 Sum Eigv: 0.88650
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.11340 Sum Eigv: 0.99990
STATE NR. 5 0.27723 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.88753 Sum Eigv: 0.88753
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.11237 Sum Eigv: 0.99990
STATE NR. 6 0.27723 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.88753 Sum Eigv: 0.88753
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.11237 Sum Eigv: 0.99990
STATE NR. 7 0.27831 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.81109 Sum Eigv: 0.81109
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.18881 Sum Eigv: 0.99990
STATE NR. 8 0.27831 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.81109 Sum Eigv: 0.81109
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.18881 Sum Eigv: 0.99990
STATE NR. 9 0.27831 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.80265 Sum Eigv: 0.80265
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.19725 Sum Eigv: 0.99990
STATE NR. 10 0.27831 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.80265 Sum Eigv: 0.80265
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.19725 Sum Eigv: 0.99990
STATE NR. 11 0.27831 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.81083 Sum Eigv: 0.81083
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.18907 Sum Eigv: 0.99990
STATE NR. 12 0.27831 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.81083 Sum Eigv: 0.81083
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.18907 Sum Eigv: 0.99990
STATE NR. 13 0.28725 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.81035 Sum Eigv: 0.81035
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.18905 Sum Eigv: 0.99940
STATE NR. 14 0.28725 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.81035 Sum Eigv: 0.81035
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.18905 Sum Eigv: 0.99940
STATE NR. 15 0.28726 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.81042 Sum Eigv: 0.81042
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.18898 Sum Eigv: 0.99940
STATE NR. 16 0.28726 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.81043 Sum Eigv: 0.81043
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.18897 Sum Eigv: 0.99940
STATE NR. 17 0.28727 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.70375 Sum Eigv: 0.70375
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.29563 Sum Eigv: 0.99938
STATE NR. 18 0.28727 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.70376 Sum Eigv: 0.70376
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.29563 Sum Eigv: 0.99938
STATE NR. 19 0.28827 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.88583 Sum Eigv: 0.88583
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.11358 Sum Eigv: 0.99940
STATE NR. 20 0.28827 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.88582 Sum Eigv: 0.88582
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.11358 Sum Eigv: 0.99940
STATE NR. 21 0.28828 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.88688 Sum Eigv: 0.88688
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.11252 Sum Eigv: 0.99940
STATE NR. 22 0.28828 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.88688 Sum Eigv: 0.88688
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.11252 Sum Eigv: 0.99940
STATE NR. 23 0.28829 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.87024 Sum Eigv: 0.87024
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.12916 Sum Eigv: 0.99940
STATE NR. 24 0.28829 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.87024 Sum Eigv: 0.87024
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.12916 Sum Eigv: 0.99940
STATE NR. 25 0.28895 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.50887 Sum Eigv: 0.50887
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.49080 Sum Eigv: 0.99967
STATE NR. 26 0.28895 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.50887 Sum Eigv: 0.50887
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.49080 Sum Eigv: 0.99967
STATE NR. 27 0.28898 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.50929 Sum Eigv: 0.50929
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.49038 Sum Eigv: 0.99967
STATE NR. 28 0.28898 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.50929 Sum Eigv: 0.50929
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.49038 Sum Eigv: 0.99967
STATE NR. 29 0.28898 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.50938 Sum Eigv: 0.50938
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.49029 Sum Eigv: 0.99967
STATE NR. 30 0.28898 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.50938 Sum Eigv: 0.50938
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.49029 Sum Eigv: 0.99967
-------------------------------------------------------------------------------
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -503.378301870816983
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 13 x 26 x 13 287965184 0.0% 100.0% 0.0%
flops 13 x 1 x 13 664535040 0.0% 100.0% 0.0%
flops 13 x 13 x 42 1054819584 0.0% 100.0% 0.0%
flops 819 x 286 x 38 2136214080 0.0% 100.0% 0.0%
flops 845 x 286 x 38 2204030400 0.0% 100.0% 0.0%
flops 13 x 13 x 32 2411016192 0.0% 100.0% 0.0%
flops 13 x 13 x 64 3214688256 0.0% 100.0% 0.0%
flops 819 x 273 x 38 4078226880 0.0% 100.0% 0.0%
flops 845 x 273 x 38 4207694400 0.0% 100.0% 0.0%
flops 819 x 286 x 32 5396751360 0.0% 100.0% 0.0%
flops 845 x 286 x 32 5568076800 0.0% 100.0% 0.0%
flops 819 x 286 x 64 7195668480 0.0% 100.0% 0.0%
flops 845 x 286 x 64 7424102400 0.0% 100.0% 0.0%
flops 819 x 273 x 32 10302888960 0.0% 100.0% 0.0%
flops 845 x 273 x 32 10629964800 0.0% 100.0% 0.0%
flops 819 x 273 x 64 13737185280 0.0% 100.0% 0.0%
flops 845 x 273 x 64 14173286400 0.0% 100.0% 0.0%
flops 13 x 6 x 13 30036983808 0.0% 100.0% 0.0%
flops 13 x 32 x 13 1296817979392 0.0% 100.0% 0.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 1.421542E+12 0.0% 100.0% 0.0%
flops max/rank 172.280587E+09 0.0% 100.0% 0.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 137158240 0.0% 100.0% 0.0%
number of processed stacks 182956 0.0% 100.0% 0.0%
average stack size 0.0 749.7 0.0
marketing flops 1.427906E+12
-------------------------------------------------------------------------------
# multiplications 1095
max memory usage/rank 1.101410E+09
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 105120
MPI messages size (bytes):
total size 118.274056E+09
min size 0.000000E+00
max size 1.933360E+06
average size 1.125134E+06
MPI breakdown and total messages size (bytes):
size <= 128 3600 0
128 < size <= 8192 720 1597440
8192 < size <= 32768 0 0
32768 < size <= 131072 23352 1736124416
131072 < size <= 4194304 77448 116536416256
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
*** WARNING in dbcsr_mm.F:294 :: Using a non-square number of MPI ranks ***
*** might lead to poor performance. Used ranks: 12 Suggested: 9 25 ***
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 20 12.
MP_Allreduce 3499 8.
MP_Alltoall 28729 171822.
MP_ISend 26280 432038.
MP_IRecv 26280 430973.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- GRID STATISTICS -
- -
-------------------------------------------------------------------------------
LP KERNEL BACKEND COUNT PERCENT
4 collocate general REF 48632320 50.11%
4 integrate general REF 48190208 49.66%
5 integrate general REF 221056 0.23%
0 collocate general REF 256 0.00%
0 integrate general REF 128 0.00%
1 integrate general REF 128 0.00%
-------------------------------------------------------------------------------
MEMORY| Estimated peak process memory [MiB] 1052
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 39472 cutoff [a.u.] 140.00
count for grid 2: 50048 cutoff [a.u.] 46.67
count for grid 3: 100032 cutoff [a.u.] 15.56
count for grid 4: 76144 cutoff [a.u.] 5.19
total gridlevel count : 265696
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 193 957422.
MP_Allreduce 20034 109.
MP_Sync 41
MP_Alltoall 2203 9830398.
MP_SendRecv 2634 204800.
MP_ISendRecv 19360 904032.
MP_Wait 19750
MP_comm_split 37
MP_IRecv 390 15.
MP_Recv 248 425984.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- R E F E R E N C E S -
- -
-------------------------------------------------------------------------------
CP2K version 8.1, the CP2K developers group (2020).
CP2K is freely available from https://www.cp2k.org/ .
Kuehne,Thomas D.; Iannuzzi,Marcella; Del Ben,Mauro;
Rybkin,Vladimir V.; Seewald,Patrick; Stein,Frederick; Laino,Teodoro;
Khaliullin,Rustam Z.; Schuett,Ole; Schiffmann,Florian; Golze,Dorothea;
Wilhelm,Jan; Chulkov,Sergey; Bani-Hashemian,Mohammad Hossein;
Weber,Valery; Borstnik,Urban; Taillefumier,Mathieu;
Jakobovits,Alice Shoshana; Lazzaro,Alfio; Pabst,Hans; Mueller,Tiziano;
Schade,Robert; Guidon,Manuel; Andermatt,Samuel; Holmberg,Nico;
Schenter,Gregory K.; Hehn,Anna; Bussy,Augustin; Belleflamme,Fabian;
Tabacchi,Gloria; Gloess,Andreas; Lass,Michael; Bethune,Iain;
Mundy,Christopher J.; Plessl,Christian; Watkins,Matt;
VandeVondele,Joost; Krack,Matthias; Hutter,Juerg.
The Journal of Chemical Physics, 152 (19), (2020).
CP2K: An electronic structure and molecular dynamics software package -
Quickstep: Efficient and accurate electronic structure calculations.
https://doi.org/10.1063/5.0007045
Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost.
Electronic Structure Calculations on Graphics Processing Units, John
Wiley & Sons, Ltd, 173-190 (2016).
GPU-Accelerated Sparse Matrix-Matrix Multiplication for
Linear Scaling Density Functional Theory.
https://doi.org/10.1002/9781118670712.ch8
Borstnik, U; VandeVondele, J; Weber, V; Hutter, J.
PARALLEL COMPUTING, 40 (5-6), 47-58 (2014).
Sparse matrix multiplication: The distributed block-compressed sparse
row library.
https://doi.org/10.1016/j.parco.2014.03.012
Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J.
WIREs Comput Mol Sci., 4 (1), 15-25 (2014).
CP2K: atomistic simulations of condensed matter systems.
https://doi.org/10.1002/wcms.1159
VandeVondele, J; Hutter, J.
JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007).
Gaussian basis sets for accurate calculations on molecular systems in
gas and condensed phases.
https://doi.org/10.1063/1.2770708
Krack, M.
THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005).
Pseudopotentials for H to Kr optimized for gradient-corrected
exchange-correlation functionals.
https://doi.org/10.1007/s00214-005-0655-y
VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005).
QUICKSTEP: Fast and accurate density functional calculations using a
mixed Gaussian and plane waves approach.
https://doi.org/10.1016/j.cpc.2004.12.014
Frigo, M; Johnson, SG.
PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).
The design and implementation of FFTW3.
https://doi.org/10.1109/JPROC.2004.840301
Iannuzzi, M; Chassaing, T; Wallman, T; Hutter, J.
CHIMIA, 59 (7-8), 499-503 (2005).
Ground and excited state density functional calculations with the
Gaussian and augmented-plane-wave method.
https://doi.org/10.2533/000942905777676164
Martin,Richard L..
The Journal of Chemical Physics, 118 (11), 4775-4777 (2003).
Natural transition orbitals.
https://doi.org/10.1063/1.1558471
Hartwigsen, C; Goedecker, S; Hutter, J.
PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998).
Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
https://doi.org/10.1103/PhysRevB.58.3641
Lippert, G; Hutter, J; Parrinello, M.
MOLECULAR PHYSICS, 92 (3), 477-487 (1997).
A hybrid Gaussian and plane wave density functional scheme.
https://doi.org/10.1080/002689797170220
Perdew, JP; Burke, K; Ernzerhof, M.
PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996).
Generalized gradient approximation made simple.
https://doi.org/10.1103/PhysRevLett.77.3865
Goedecker, S; Teter, M; Hutter, J.
PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996).
Separable dual-space Gaussian pseudopotentials.
https://doi.org/10.1103/PhysRevB.54.1703
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 1.07 1.10 35176.09 35176.17
qs_forces 1 2.0 0.00 0.00 35116.60 35116.67
qs_energies 1 3.0 0.00 0.00 35060.04 35060.08
qs_energies_properties 1 4.0 0.00 0.00 25756.57 25756.64
tddfpt 1 5.0 0.00 0.00 25756.57 25756.64
tddfpt_davidson_solver 2 6.0 0.00 0.00 18175.76 18175.78
tddfpt_compute_Aop_evects 7 7.0 0.00 0.00 15503.07 15503.31
cp_fm_syevd 46 7.4 0.00 0.00 14661.41 14662.53
fhxc_kernel 7 8.0 0.01 0.04 14607.61 14607.97
cp_fm_syevd_base 46 8.4 12842.15 14513.09 12842.15 14513.09
eigensolver 9 7.1 0.00 0.00 9750.30 9751.12
scf_env_do_scf 1 4.0 0.00 0.00 9245.41 9245.51
scf_env_do_scf_inner_loop 8 5.0 0.00 0.00 9245.41 9245.51
qs_scf_new_mos 8 6.0 0.00 0.00 8738.70 8755.72
qs_rho_update_rho 220 8.9 0.00 0.00 6880.88 6883.55
calculate_rho_elec 220 9.9 2.09 4.82 6880.88 6883.55
integrate_v_rspace 219 9.0 0.62 0.99 6328.28 6729.71
grid_collocate_task_list 220 10.9 5954.08 6349.81 5954.08 6349.81
grid_integrate_task_list 219 10.0 5871.87 6272.24 5871.87 6272.24
tddfpt_print_nto_analysis 1 6.0 0.01 0.01 6239.98 6240.09
cp_fm_redistribute_end 46 8.4 1716.59 4880.69 1717.98 4881.64
cp_dbcsr_sm_fm_multiply 1026 8.3 0.05 0.12 4166.27 4609.06
dbcsr_complete_redistribute 2922 10.1 0.68 0.90 3508.62 3953.08
copy_dbcsr_to_fm 1217 9.0 0.02 0.06 2574.89 2608.16
copy_fm_to_dbcsr 1705 9.2 0.01 0.05 1600.52 2044.78
tddfpt_orthonormalize_psi1_psi 8 6.9 0.03 0.04 1762.56 1763.13
mp_waitall_1 71920 14.1 1117.89 1593.86 1117.89 1593.86
density_rs2pw 220 10.9 0.04 0.10 908.72 1371.97
rs_pw_transfer 1760 11.4 0.03 0.10 894.29 1360.90
mp_alltoall_i22 4139 11.1 840.26 1359.97 840.26 1359.97
mp_alltoall_d11v 12417 11.4 1215.09 1332.88 1215.09 1332.88
mp_alltoall_i11v 9983 11.1 1081.11 1082.24 1081.11 1082.24
tddfpt_init_mos 1 6.0 0.00 0.00 1081.80 1081.83
tddfpt_init_ground_state_mos 1 7.0 0.00 0.00 1081.80 1081.83
mp_sum_dv 17590 9.0 918.83 930.09 918.83 930.09
rs_pw_transfer_RS2PW_140 222 12.8 16.64 42.09 460.20 925.15
cp_fm_trace_a1b1t1 17220 8.0 0.99 1.38 893.93 899.13
tddfpt_apply_energy_diff 7 8.0 0.01 0.01 895.46 895.55
dbcsr_multiply_generic 1095 10.1 0.07 0.18 840.06 883.67
cp_dbcsr_sm_fm_multiply_core 1026 9.3 0.00 0.00 763.92 805.17
project_vector 120 7.0 0.00 0.00 799.20 802.60
mp_cart_sub 2436 11.0 778.94 779.16 778.94 779.16
cp_gemm 1478 8.2 0.00 0.00 760.22 770.33
cp_gemm_fm_gemm 1478 9.2 0.00 0.00 760.22 770.32
cp_fm_gemm 1478 10.2 760.21 770.32 760.21 770.32
-------------------------------------------------------------------------------
The number of warnings for this run is : 1
-------------------------------------------------------------------------------
**** **** ****** ** PROGRAM ENDED AT 2021-03-12 12:01:33.863
***** ** *** *** ** PROGRAM RAN ON
** **** ****** PROGRAM RAN BY
***** ** ** ** ** PROGRAM PROCESS ID 27323
**** ** ******* ** PROGRAM STOPPED IN
-------------- next part --------------
&GLOBAL
PROJECT Silicon_TD_MOLOPT
RUN_TYPE ENERGY_FORCE
PRINT_LEVEL MEDIUM
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&PROPERTIES
&TDDFPT
NSTATES 30
MAX_ITER 50 !default
CONVERGENCE [eV] 1.0e-5 !default
&END TDDFPT
&END PROPERTIES
&SUBSYS
&KIND Si
ELEMENT Si
BASIS_SET DZVP-MOLOPT-GTH-q4
POTENTIAL GTH-PBE-q4
&END KIND
&CELL
ABC 3.885 3.885 3.885
ALPHA_BETA_GAMMA 60.00000000 60.00000000 60.00000000
SYMMETRY RHOMBOHEDRAL
PERIODIC XYZ
MULTIPLE_UNIT_CELL 1 1 1
&END CELL
&TOPOLOGY
MULTIPLE_UNIT_CELL 1 1 1
&END TOPOLOGY
&COORD
Si -0.0000007926 0.0000003206 0.0000018588
Si 1.9423432896 1.1214161297 0.7929537483
&END COORD
&END SUBSYS
&DFT
BASIS_SET_FILE_NAME ./BASIS_MOLOPT
POTENTIAL_FILE_NAME ./POTENTIAL
&POISSON
PERIODIC XYZ !default
&END POISSON
&QS
EXTRAPOLATION USE_GUESS !required for K-Point sampling
EPS_DEFAULT 1.0E-10 !default
&END QS
&MGRID
NGRIDS 4 !default
CUTOFF 280 !default
REL_CUTOFF 40 !default
&END MGRID
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&XC_GRID
XC_DERIV SPLINE2_SMOOTH
&END XC_GRID
&END XC
&SCF
SCF_GUESS ATOMIC !default
EPS_SCF 1.0E-5 !default
MAX_SCF 300
ADDED_MOS 10
&DIAGONALIZATION ON
ALGORITHM STANDARD !default
&END DIAGONALIZATION
&MIXING T
METHOD BROYDEN_MIXING
ALPHA 0.4 !default
NBROYDEN 4 !default
&END MIXING
&SMEAR ON
METHOD FERMI_DIRAC
ELECTRONIC_TEMPERATURE [K] 300
&END SMEAR
&END SCF
&END DFT
&END FORCE_EVAL
-------------- next part --------------
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-------------- next part --------------
&GLOBAL
PROJECT Silicon_TD5_MOLOPT
RUN_TYPE ENERGY_FORCE
PRINT_LEVEL MEDIUM
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&PROPERTIES
&TDDFPT
NSTATES 10
MAX_ITER 50 !default
CONVERGENCE [eV] 1.0e-5 !default
&END TDDFPT
&END PROPERTIES
&SUBSYS
&KIND Si
ELEMENT Si
BASIS_SET DZVP-MOLOPT-GTH-q4
POTENTIAL GTH-PBE-q4
&END KIND
&CELL
ABC 3.885 3.885 3.885
ALPHA_BETA_GAMMA 60.00000000 60.00000000 60.00000000
SYMMETRY RHOMBOHEDRAL
PERIODIC XYZ
MULTIPLE_UNIT_CELL 5 5 5
&END CELL
&TOPOLOGY
MULTIPLE_UNIT_CELL 5 5 5
&END TOPOLOGY
&COORD
Si -0.0000007926 0.0000003206 0.0000018588
Si 1.9423432896 1.1214161297 0.7929537483
&END COORD
&END SUBSYS
&DFT
BASIS_SET_FILE_NAME ./BASIS_MOLOPT
POTENTIAL_FILE_NAME ./POTENTIAL
&POISSON
PERIODIC XYZ !default
&END POISSON
&QS
EXTRAPOLATION USE_GUESS !required for K-Point sampling
EPS_DEFAULT 1.0E-10 !default
&END QS
&MGRID
NGRIDS 4 !default
CUTOFF 280 !default
REL_CUTOFF 40 !default
&END MGRID
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&XC_GRID
XC_DERIV SPLINE2_SMOOTH
&END XC_GRID
&END XC
&SCF
SCF_GUESS ATOMIC !default
EPS_SCF 1.0E-5 !default
MAX_SCF 300
ADDED_MOS 10
&DIAGONALIZATION ON
ALGORITHM STANDARD !default
&END DIAGONALIZATION
&MIXING T
METHOD BROYDEN_MIXING
ALPHA 0.4 !default
NBROYDEN 4 !default
&END MIXING
&SMEAR ON
METHOD FERMI_DIRAC
ELECTRONIC_TEMPERATURE [K] 300
&END SMEAR
&END SCF
&END DFT
&END FORCE_EVAL
-------------- next part --------------
&GLOBAL
PROJECT Silicon_TD2_MOLOPT
RUN_TYPE ENERGY_FORCE
PRINT_LEVEL MEDIUM
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&PROPERTIES
&TDDFPT
NSTATES 30
MAX_ITER 50 !default
CONVERGENCE [eV] 1.0e-5 !default
&END TDDFPT
&END PROPERTIES
&SUBSYS
&KIND Si
ELEMENT Si
BASIS_SET DZVP-MOLOPT-GTH-q4
POTENTIAL GTH-PBE-q4
&END KIND
&CELL
ABC 3.885 3.885 3.885
ALPHA_BETA_GAMMA 60.00000000 60.00000000 60.00000000
SYMMETRY RHOMBOHEDRAL
PERIODIC XYZ
MULTIPLE_UNIT_CELL 2 2 2
&END CELL
&TOPOLOGY
MULTIPLE_UNIT_CELL 2 2 2
&END TOPOLOGY
&COORD
Si -0.0000007926 0.0000003206 0.0000018588
Si 1.9423432896 1.1214161297 0.7929537483
&END COORD
&END SUBSYS
&DFT
BASIS_SET_FILE_NAME ./BASIS_MOLOPT
POTENTIAL_FILE_NAME ./POTENTIAL
&POISSON
PERIODIC XYZ !default
&END POISSON
&QS
EXTRAPOLATION USE_GUESS !required for K-Point sampling
EPS_DEFAULT 1.0E-10 !default
&END QS
&MGRID
NGRIDS 4 !default
CUTOFF 280 !default
REL_CUTOFF 40 !default
&END MGRID
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&XC_GRID
XC_DERIV SPLINE2_SMOOTH
&END XC_GRID
&END XC
&SCF
SCF_GUESS ATOMIC !default
EPS_SCF 1.0E-5 !default
MAX_SCF 300
ADDED_MOS 10
&DIAGONALIZATION ON
ALGORITHM STANDARD !default
&END DIAGONALIZATION
&MIXING T
METHOD BROYDEN_MIXING
ALPHA 0.4 !default
NBROYDEN 4 !default
&END MIXING
&SMEAR ON
METHOD FERMI_DIRAC
ELECTRONIC_TEMPERATURE [K] 300
&END SMEAR
&END SCF
&END DFT
&END FORCE_EVAL
-------------- next part --------------
&GLOBAL
PROJECT Silicon_TD4_MOLOPT
RUN_TYPE ENERGY_FORCE
PRINT_LEVEL MEDIUM
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&PROPERTIES
&TDDFPT
NSTATES 30
MAX_ITER 50 !default
CONVERGENCE [eV] 1.0e-5 !default
&END TDDFPT
&END PROPERTIES
&SUBSYS
&KIND Si
ELEMENT Si
BASIS_SET DZVP-MOLOPT-GTH-q4
POTENTIAL GTH-PBE-q4
&END KIND
&CELL
ABC 3.885 3.885 3.885
ALPHA_BETA_GAMMA 60.00000000 60.00000000 60.00000000
SYMMETRY RHOMBOHEDRAL
PERIODIC XYZ
MULTIPLE_UNIT_CELL 4 4 4
&END CELL
&TOPOLOGY
MULTIPLE_UNIT_CELL 4 4 4
&END TOPOLOGY
&COORD
Si -0.0000007926 0.0000003206 0.0000018588
Si 1.9423432896 1.1214161297 0.7929537483
&END COORD
&END SUBSYS
&DFT
BASIS_SET_FILE_NAME ./BASIS_MOLOPT
POTENTIAL_FILE_NAME ./POTENTIAL
&POISSON
PERIODIC XYZ !default
&END POISSON
&QS
EXTRAPOLATION USE_GUESS !required for K-Point sampling
EPS_DEFAULT 1.0E-10 !default
&END QS
&MGRID
NGRIDS 4 !default
CUTOFF 280 !default
REL_CUTOFF 40 !default
&END MGRID
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&XC_GRID
XC_DERIV SPLINE2_SMOOTH
&END XC_GRID
&END XC
&SCF
SCF_GUESS ATOMIC !default
EPS_SCF 1.0E-5 !default
MAX_SCF 300
ADDED_MOS 10
&DIAGONALIZATION ON
ALGORITHM STANDARD !default
&END DIAGONALIZATION
&MIXING T
METHOD BROYDEN_MIXING
ALPHA 0.4 !default
NBROYDEN 4 !default
&END MIXING
&SMEAR ON
METHOD FERMI_DIRAC
ELECTRONIC_TEMPERATURE [K] 300
&END SMEAR
&END SCF
&END DFT
&END FORCE_EVAL
-------------- next part --------------
DBCSR| CPU Multiplication driver XSMM
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Multiplicative factor virtual images 1
DBCSR| Use multiplication densification T
DBCSR| Multiplication size stacks 3
DBCSR| Use memory pool for CPU allocation F
DBCSR| Number of 3D layers SINGLE
DBCSR| Use MPI memory allocation F
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
DBCSR| MPI: My node id 0
DBCSR| MPI: Number of nodes 12
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 2021-03-12 02:08:09.485
***** ** *** *** ** PROGRAM STARTED ON
** **** ****** PROGRAM STARTED BY
***** ** ** ** ** PROGRAM PROCESS ID 16857
**** ** ******* ** PROGRAM STARTED IN
CP2K| version string: CP2K version 8.1
CP2K| source code revision number: git:0b61f2f
CP2K| cp2kflags: omp libint fftw3 libxc parallel mpi3 scalapack xsmm plumed2
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Mon 01 Mar 2021 06:53:24 PM CET
CP2K| Program compiled on
CP2K| Program compiled for Linux-x86-64-intel-regtest
CP2K| Data directory path /sw/arch/Debian10/EB_production/2020/software/CP2K
CP2K| Input file name /scratch/Silicon_TD5_MOLOPT.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name ./BASIS_MOLOPT
GLOBAL| Potential file name ./POTENTIAL
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name Silicon_TD5_MOLOPT
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. SL
GLOBAL| Run type ENERGY_FORCE
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 12
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name Intel(R) Xeon(R) Gold 6130 CPU @ 2.10GHz
GLOBAL| CPUID 1003
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 97589720 97589720 97589720 97589720
MEMORY| MemFree 93620552 93620552 93621056 93620930
MEMORY| Buffers 164 164 164 164
MEMORY| Cached 1896036 1896036 1896036 1896036
MEMORY| Slab 406384 406384 406384 406384
MEMORY| SReclaimable 167532 167532 167532 167532
MEMORY| MemLikelyFree 95684284 95684284 95684788 95684662
*** 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]: 5182.843374
CELL_TOP| Vector a [angstrom 19.425 0.000 0.000 |a| = 19.425000
CELL_TOP| Vector b [angstrom 9.713 16.823 0.000 |b| = 19.425000
CELL_TOP| Vector c [angstrom 9.713 5.608 15.860 |c| = 19.425000
CELL_TOP| Angle (b,c), alpha [degree]: 60.000000
CELL_TOP| Angle (a,c), beta [degree]: 60.000000
CELL_TOP| Angle (a,b), gamma [degree]: 60.000000
CELL_TOP| Requested initial symmetry: RHOMBOHEDRAL
CELL_TOP| Numerically orthorhombic: NO
CELL_UC| Volume [angstrom^3]: 41.462747
CELL_UC| Vector a [angstrom] 3.885 0.000 0.000 |a| = 3.885000
CELL_UC| Vector b [angstrom] 1.943 3.365 0.000 |b| = 3.885000
CELL_UC| Vector c [angstrom] 1.943 1.122 3.172 |c| = 3.885000
CELL_UC| Angle (b,c), alpha [degree]: 60.000000
CELL_UC| Angle (a,c), beta [degree]: 60.000000
CELL_UC| Angle (a,b), gamma [degree]: 60.000000
CELL_UC| Numerically orthorhombic: NO
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 5182.843374
CELL| Vector a [angstrom]: 19.425 0.000 0.000 |a| = 19.425000
CELL| Vector b [angstrom]: 9.713 16.823 0.000 |b| = 19.425000
CELL| Vector c [angstrom]: 9.713 5.608 15.860 |c| = 19.425000
CELL| Angle (b,c), alpha [degree]: 60.000000
CELL| Angle (a,c), beta [degree]: 60.000000
CELL| Angle (a,b), gamma [degree]: 60.000000
CELL| Requested initial symmetry: RHOMBOHEDRAL
CELL| Numerically orthorhombic: NO
CELL_REF| Volume [angstrom^3]: 5182.843374
CELL_REF| Vector a [angstrom 19.425 0.000 0.000 |a| = 19.425000
CELL_REF| Vector b [angstrom 9.713 16.823 0.000 |b| = 19.425000
CELL_REF| Vector c [angstrom 9.713 5.608 15.860 |c| = 19.425000
CELL_REF| Angle (b,c), alpha [degree]: 60.000000
CELL_REF| Angle (a,c), beta [degree]: 60.000000
CELL_REF| Angle (a,b), gamma [degree]: 60.000000
CELL_REF| Requested initial symmetry: RHOMBOHEDRAL
CELL_REF| Numerically orthorhombic: NO
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** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000 - 2020) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
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DFT| Spin restricted Kohn-Sham (RKS) calculation RKS
DFT| Multiplicity 1
DFT| Number of spin states 1
DFT| Charge 0
DFT| Self-interaction correction (SIC) NO
DFT| Cutoffs: density 1.000000E-10
DFT| gradient 1.000000E-10
DFT| tau 1.000000E-10
DFT| cutoff_smoothing_range 0.000000E+00
DFT| XC density smoothing NONE
DFT| XC derivatives SPLINE2_SMOOTH
FUNCTIONAL| ROUTINE=NEW
FUNCTIONAL| PBE:
FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
FUNCTIONAL| pp. 3865-3868, (1996){spin unpolarized}
QS| Method: GPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 4
QS| Density cutoff [a.u.]: 140.0
QS| Multi grid cutoff [a.u.]: 1) grid level 140.0
QS| 2) grid level 46.7
QS| 3) grid level 15.6
QS| 4) grid level 5.2
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 20.0
QS| Interaction thresholds: eps_pgf_orb: 1.0E-05
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-12
QS| eps_rho_gspace: 1.0E-10
QS| eps_rho_rspace: 1.0E-10
QS| eps_gvg_rspace: 1.0E-05
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 1.0E-07
ATOMIC KIND INFORMATION
1. Atomic kind: Si Number of atoms: 250
Orbital Basis Set DZVP-MOLOPT-GTH-q4
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 6
Number of Cartesian basis functions: 14
Number of spherical basis functions: 13
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 2.693604 0.024874
1.359614 -0.275696
0.513245 -0.107109
0.326563 0.242920
0.139987 0.078788
0.068212 0.012566
1 2 3s 2.693604 -0.365153
1.359614 1.445800
0.513245 -0.396413
0.326563 -0.233685
0.139987 -0.009926
0.068212 0.115465
1 3 3px 2.693604 -0.025573
1.359614 -0.110996
0.513245 0.067431
0.326563 0.133541
0.139987 0.051922
0.068212 0.011141
1 3 3py 2.693604 -0.025573
1.359614 -0.110996
0.513245 0.067431
0.326563 0.133541
0.139987 0.051922
0.068212 0.011141
1 3 3pz 2.693604 -0.025573
1.359614 -0.110996
0.513245 0.067431
0.326563 0.133541
0.139987 0.051922
0.068212 0.011141
1 4 4px 2.693604 0.153167
1.359614 0.150607
0.513245 -0.216602
0.326563 -0.118497
0.139987 0.049149
0.068212 0.041746
1 4 4py 2.693604 0.153167
1.359614 0.150607
0.513245 -0.216602
0.326563 -0.118497
0.139987 0.049149
0.068212 0.041746
1 4 4pz 2.693604 0.153167
1.359614 0.150607
0.513245 -0.216602
0.326563 -0.118497
0.139987 0.049149
0.068212 0.041746
1 5 4dx2 2.693604 0.360296
1.359614 0.333861
0.513245 0.233394
0.326563 0.057688
0.139987 0.013056
0.068212 0.001834
1 5 4dxy 2.693604 0.624051
1.359614 0.578265
0.513245 0.404251
0.326563 0.099919
0.139987 0.022614
0.068212 0.003177
1 5 4dxz 2.693604 0.624051
1.359614 0.578265
0.513245 0.404251
0.326563 0.099919
0.139987 0.022614
0.068212 0.003177
1 5 4dy2 2.693604 0.360296
1.359614 0.333861
0.513245 0.233394
0.326563 0.057688
0.139987 0.013056
0.068212 0.001834
1 5 4dyz 2.693604 0.624051
1.359614 0.578265
0.513245 0.404251
0.326563 0.099919
0.139987 0.022614
0.068212 0.003177
1 5 4dz2 2.693604 0.360296
1.359614 0.333861
0.513245 0.233394
0.326563 0.057688
0.139987 0.013056
0.068212 0.001834
GTH Potential information for GTH-PBE-q4
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 2.582645
Electronic configuration (s p d ...): 2 2
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.440000 -6.269288
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.435634 8.951742 -2.706271
-2.706271 3.493781
1 0.497942 2.431277
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 1
- Atoms: 250
- Shell sets: 250
- Shells: 1250
- Primitive Cartesian functions: 1500
- Cartesian basis functions: 3500
- Spherical basis functions: 3250
Maximum angular momentum of- Orbital basis functions: 2
- Local part of the GTH pseudopotential: 0
- Non-local part of the GTH pseudopotential: 2
MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom
Atom Kind Element X Y Z Z(eff) Mass
1 1 Si 14 -0.000001 0.000000 0.000002 4.0000 28.0855
2 1 Si 14 1.942343 1.121416 0.792954 4.0000 28.0855
3 1 Si 14 3.884999 0.000000 0.000002 4.0000 28.0855
4 1 Si 14 5.827343 1.121416 0.792954 4.0000 28.0855
5 1 Si 14 7.769999 0.000000 0.000002 4.0000 28.0855
6 1 Si 14 9.712343 1.121416 0.792954 4.0000 28.0855
7 1 Si 14 11.654999 0.000000 0.000002 4.0000 28.0855
8 1 Si 14 13.597343 1.121416 0.792954 4.0000 28.0855
9 1 Si 14 15.539999 0.000000 0.000002 4.0000 28.0855
10 1 Si 14 17.482343 1.121416 0.792954 4.0000 28.0855
11 1 Si 14 1.942499 3.364509 0.000002 4.0000 28.0855
12 1 Si 14 3.884843 4.485925 0.792954 4.0000 28.0855
13 1 Si 14 5.827499 3.364509 0.000002 4.0000 28.0855
14 1 Si 14 7.769843 4.485925 0.792954 4.0000 28.0855
15 1 Si 14 9.712499 3.364509 0.000002 4.0000 28.0855
16 1 Si 14 11.654843 4.485925 0.792954 4.0000 28.0855
17 1 Si 14 13.597499 3.364509 0.000002 4.0000 28.0855
18 1 Si 14 15.539843 4.485925 0.792954 4.0000 28.0855
19 1 Si 14 17.482499 3.364509 0.000002 4.0000 28.0855
20 1 Si 14 19.424843 4.485925 0.792954 4.0000 28.0855
21 1 Si 14 3.884999 6.729018 0.000002 4.0000 28.0855
22 1 Si 14 5.827343 7.850434 0.792954 4.0000 28.0855
23 1 Si 14 7.769999 6.729018 0.000002 4.0000 28.0855
24 1 Si 14 9.712343 7.850434 0.792954 4.0000 28.0855
25 1 Si 14 11.654999 6.729018 0.000002 4.0000 28.0855
26 1 Si 14 13.597343 7.850434 0.792954 4.0000 28.0855
27 1 Si 14 15.539999 6.729018 0.000002 4.0000 28.0855
28 1 Si 14 17.482343 7.850434 0.792954 4.0000 28.0855
29 1 Si 14 19.424999 6.729018 0.000002 4.0000 28.0855
30 1 Si 14 21.367343 7.850434 0.792954 4.0000 28.0855
31 1 Si 14 5.827499 10.093526 0.000002 4.0000 28.0855
32 1 Si 14 7.769843 11.214942 0.792954 4.0000 28.0855
33 1 Si 14 9.712499 10.093526 0.000002 4.0000 28.0855
34 1 Si 14 11.654843 11.214942 0.792954 4.0000 28.0855
35 1 Si 14 13.597499 10.093526 0.000002 4.0000 28.0855
36 1 Si 14 15.539843 11.214942 0.792954 4.0000 28.0855
37 1 Si 14 17.482499 10.093526 0.000002 4.0000 28.0855
38 1 Si 14 19.424843 11.214942 0.792954 4.0000 28.0855
39 1 Si 14 21.367499 10.093526 0.000002 4.0000 28.0855
40 1 Si 14 23.309843 11.214942 0.792954 4.0000 28.0855
41 1 Si 14 7.769999 13.458035 0.000002 4.0000 28.0855
42 1 Si 14 9.712343 14.579451 0.792954 4.0000 28.0855
43 1 Si 14 11.654999 13.458035 0.000002 4.0000 28.0855
44 1 Si 14 13.597343 14.579451 0.792954 4.0000 28.0855
45 1 Si 14 15.539999 13.458035 0.000002 4.0000 28.0855
46 1 Si 14 17.482343 14.579451 0.792954 4.0000 28.0855
47 1 Si 14 19.424999 13.458035 0.000002 4.0000 28.0855
48 1 Si 14 21.367343 14.579451 0.792954 4.0000 28.0855
49 1 Si 14 23.309999 13.458035 0.000002 4.0000 28.0855
50 1 Si 14 25.252343 14.579451 0.792954 4.0000 28.0855
51 1 Si 14 1.942499 1.121503 3.172091 4.0000 28.0855
52 1 Si 14 3.884843 2.242919 3.965043 4.0000 28.0855
53 1 Si 14 5.827499 1.121503 3.172091 4.0000 28.0855
54 1 Si 14 7.769843 2.242919 3.965043 4.0000 28.0855
55 1 Si 14 9.712499 1.121503 3.172091 4.0000 28.0855
56 1 Si 14 11.654843 2.242919 3.965043 4.0000 28.0855
57 1 Si 14 13.597499 1.121503 3.172091 4.0000 28.0855
58 1 Si 14 15.539843 2.242919 3.965043 4.0000 28.0855
59 1 Si 14 17.482499 1.121503 3.172091 4.0000 28.0855
60 1 Si 14 19.424843 2.242919 3.965043 4.0000 28.0855
61 1 Si 14 3.884999 4.486012 3.172091 4.0000 28.0855
62 1 Si 14 5.827343 5.607428 3.965043 4.0000 28.0855
63 1 Si 14 7.769999 4.486012 3.172091 4.0000 28.0855
64 1 Si 14 9.712343 5.607428 3.965043 4.0000 28.0855
65 1 Si 14 11.654999 4.486012 3.172091 4.0000 28.0855
66 1 Si 14 13.597343 5.607428 3.965043 4.0000 28.0855
67 1 Si 14 15.539999 4.486012 3.172091 4.0000 28.0855
68 1 Si 14 17.482343 5.607428 3.965043 4.0000 28.0855
69 1 Si 14 19.424999 4.486012 3.172091 4.0000 28.0855
70 1 Si 14 21.367343 5.607428 3.965043 4.0000 28.0855
71 1 Si 14 5.827499 7.850521 3.172091 4.0000 28.0855
72 1 Si 14 7.769843 8.971936 3.965043 4.0000 28.0855
73 1 Si 14 9.712499 7.850521 3.172091 4.0000 28.0855
74 1 Si 14 11.654843 8.971936 3.965043 4.0000 28.0855
75 1 Si 14 13.597499 7.850521 3.172091 4.0000 28.0855
76 1 Si 14 15.539843 8.971936 3.965043 4.0000 28.0855
77 1 Si 14 17.482499 7.850521 3.172091 4.0000 28.0855
78 1 Si 14 19.424843 8.971936 3.965043 4.0000 28.0855
79 1 Si 14 21.367499 7.850521 3.172091 4.0000 28.0855
80 1 Si 14 23.309843 8.971936 3.965043 4.0000 28.0855
81 1 Si 14 7.769999 11.215029 3.172091 4.0000 28.0855
82 1 Si 14 9.712343 12.336445 3.965043 4.0000 28.0855
83 1 Si 14 11.654999 11.215029 3.172091 4.0000 28.0855
84 1 Si 14 13.597343 12.336445 3.965043 4.0000 28.0855
85 1 Si 14 15.539999 11.215029 3.172091 4.0000 28.0855
86 1 Si 14 17.482343 12.336445 3.965043 4.0000 28.0855
87 1 Si 14 19.424999 11.215029 3.172091 4.0000 28.0855
88 1 Si 14 21.367343 12.336445 3.965043 4.0000 28.0855
89 1 Si 14 23.309999 11.215029 3.172091 4.0000 28.0855
90 1 Si 14 25.252343 12.336445 3.965043 4.0000 28.0855
91 1 Si 14 9.712499 14.579538 3.172091 4.0000 28.0855
92 1 Si 14 11.654843 15.700954 3.965043 4.0000 28.0855
93 1 Si 14 13.597499 14.579538 3.172091 4.0000 28.0855
94 1 Si 14 15.539843 15.700954 3.965043 4.0000 28.0855
95 1 Si 14 17.482499 14.579538 3.172091 4.0000 28.0855
96 1 Si 14 19.424843 15.700954 3.965043 4.0000 28.0855
97 1 Si 14 21.367499 14.579538 3.172091 4.0000 28.0855
98 1 Si 14 23.309843 15.700954 3.965043 4.0000 28.0855
99 1 Si 14 25.252499 14.579538 3.172091 4.0000 28.0855
100 1 Si 14 27.194843 15.700954 3.965043 4.0000 28.0855
101 1 Si 14 3.884999 2.243006 6.344180 4.0000 28.0855
102 1 Si 14 5.827343 3.364422 7.137132 4.0000 28.0855
103 1 Si 14 7.769999 2.243006 6.344180 4.0000 28.0855
104 1 Si 14 9.712343 3.364422 7.137132 4.0000 28.0855
105 1 Si 14 11.654999 2.243006 6.344180 4.0000 28.0855
106 1 Si 14 13.597343 3.364422 7.137132 4.0000 28.0855
107 1 Si 14 15.539999 2.243006 6.344180 4.0000 28.0855
108 1 Si 14 17.482343 3.364422 7.137132 4.0000 28.0855
109 1 Si 14 19.424999 2.243006 6.344180 4.0000 28.0855
110 1 Si 14 21.367343 3.364422 7.137132 4.0000 28.0855
111 1 Si 14 5.827499 5.607515 6.344180 4.0000 28.0855
112 1 Si 14 7.769843 6.728931 7.137132 4.0000 28.0855
113 1 Si 14 9.712499 5.607515 6.344180 4.0000 28.0855
114 1 Si 14 11.654843 6.728931 7.137132 4.0000 28.0855
115 1 Si 14 13.597499 5.607515 6.344180 4.0000 28.0855
116 1 Si 14 15.539843 6.728931 7.137132 4.0000 28.0855
117 1 Si 14 17.482499 5.607515 6.344180 4.0000 28.0855
118 1 Si 14 19.424843 6.728931 7.137132 4.0000 28.0855
119 1 Si 14 21.367499 5.607515 6.344180 4.0000 28.0855
120 1 Si 14 23.309843 6.728931 7.137132 4.0000 28.0855
121 1 Si 14 7.769999 8.972024 6.344180 4.0000 28.0855
122 1 Si 14 9.712343 10.093439 7.137132 4.0000 28.0855
123 1 Si 14 11.654999 8.972024 6.344180 4.0000 28.0855
124 1 Si 14 13.597343 10.093439 7.137132 4.0000 28.0855
125 1 Si 14 15.539999 8.972024 6.344180 4.0000 28.0855
126 1 Si 14 17.482343 10.093439 7.137132 4.0000 28.0855
127 1 Si 14 19.424999 8.972024 6.344180 4.0000 28.0855
128 1 Si 14 21.367343 10.093439 7.137132 4.0000 28.0855
129 1 Si 14 23.309999 8.972024 6.344180 4.0000 28.0855
130 1 Si 14 25.252343 10.093439 7.137132 4.0000 28.0855
131 1 Si 14 9.712499 12.336532 6.344180 4.0000 28.0855
132 1 Si 14 11.654843 13.457948 7.137132 4.0000 28.0855
133 1 Si 14 13.597499 12.336532 6.344180 4.0000 28.0855
134 1 Si 14 15.539843 13.457948 7.137132 4.0000 28.0855
135 1 Si 14 17.482499 12.336532 6.344180 4.0000 28.0855
136 1 Si 14 19.424843 13.457948 7.137132 4.0000 28.0855
137 1 Si 14 21.367499 12.336532 6.344180 4.0000 28.0855
138 1 Si 14 23.309843 13.457948 7.137132 4.0000 28.0855
139 1 Si 14 25.252499 12.336532 6.344180 4.0000 28.0855
140 1 Si 14 27.194843 13.457948 7.137132 4.0000 28.0855
141 1 Si 14 11.654999 15.701041 6.344180 4.0000 28.0855
142 1 Si 14 13.597343 16.822457 7.137132 4.0000 28.0855
143 1 Si 14 15.539999 15.701041 6.344180 4.0000 28.0855
144 1 Si 14 17.482343 16.822457 7.137132 4.0000 28.0855
145 1 Si 14 19.424999 15.701041 6.344180 4.0000 28.0855
146 1 Si 14 21.367343 16.822457 7.137132 4.0000 28.0855
147 1 Si 14 23.309999 15.701041 6.344180 4.0000 28.0855
148 1 Si 14 25.252343 16.822457 7.137132 4.0000 28.0855
149 1 Si 14 27.194999 15.701041 6.344180 4.0000 28.0855
150 1 Si 14 29.137343 16.822457 7.137132 4.0000 28.0855
151 1 Si 14 5.827499 3.364509 9.516270 4.0000 28.0855
152 1 Si 14 7.769843 4.485925 10.309221 4.0000 28.0855
153 1 Si 14 9.712499 3.364509 9.516270 4.0000 28.0855
154 1 Si 14 11.654843 4.485925 10.309221 4.0000 28.0855
155 1 Si 14 13.597499 3.364509 9.516270 4.0000 28.0855
156 1 Si 14 15.539843 4.485925 10.309221 4.0000 28.0855
157 1 Si 14 17.482499 3.364509 9.516270 4.0000 28.0855
158 1 Si 14 19.424843 4.485925 10.309221 4.0000 28.0855
159 1 Si 14 21.367499 3.364509 9.516270 4.0000 28.0855
160 1 Si 14 23.309843 4.485925 10.309221 4.0000 28.0855
161 1 Si 14 7.769999 6.729018 9.516270 4.0000 28.0855
162 1 Si 14 9.712343 7.850434 10.309221 4.0000 28.0855
163 1 Si 14 11.654999 6.729018 9.516270 4.0000 28.0855
164 1 Si 14 13.597343 7.850434 10.309221 4.0000 28.0855
165 1 Si 14 15.539999 6.729018 9.516270 4.0000 28.0855
166 1 Si 14 17.482343 7.850434 10.309221 4.0000 28.0855
167 1 Si 14 19.424999 6.729018 9.516270 4.0000 28.0855
168 1 Si 14 21.367343 7.850434 10.309221 4.0000 28.0855
169 1 Si 14 23.309999 6.729018 9.516270 4.0000 28.0855
170 1 Si 14 25.252343 7.850434 10.309221 4.0000 28.0855
171 1 Si 14 9.712499 10.093526 9.516270 4.0000 28.0855
172 1 Si 14 11.654843 11.214942 10.309221 4.0000 28.0855
173 1 Si 14 13.597499 10.093526 9.516270 4.0000 28.0855
174 1 Si 14 15.539843 11.214942 10.309221 4.0000 28.0855
175 1 Si 14 17.482499 10.093526 9.516270 4.0000 28.0855
176 1 Si 14 19.424843 11.214942 10.309221 4.0000 28.0855
177 1 Si 14 21.367499 10.093526 9.516270 4.0000 28.0855
178 1 Si 14 23.309843 11.214942 10.309221 4.0000 28.0855
179 1 Si 14 25.252499 10.093526 9.516270 4.0000 28.0855
180 1 Si 14 27.194843 11.214942 10.309221 4.0000 28.0855
181 1 Si 14 11.654999 13.458035 9.516270 4.0000 28.0855
182 1 Si 14 13.597343 14.579451 10.309221 4.0000 28.0855
183 1 Si 14 15.539999 13.458035 9.516270 4.0000 28.0855
184 1 Si 14 17.482343 14.579451 10.309221 4.0000 28.0855
185 1 Si 14 19.424999 13.458035 9.516270 4.0000 28.0855
186 1 Si 14 21.367343 14.579451 10.309221 4.0000 28.0855
187 1 Si 14 23.309999 13.458035 9.516270 4.0000 28.0855
188 1 Si 14 25.252343 14.579451 10.309221 4.0000 28.0855
189 1 Si 14 27.194999 13.458035 9.516270 4.0000 28.0855
190 1 Si 14 29.137343 14.579451 10.309221 4.0000 28.0855
191 1 Si 14 13.597499 16.822544 9.516270 4.0000 28.0855
192 1 Si 14 15.539843 17.943960 10.309221 4.0000 28.0855
193 1 Si 14 17.482499 16.822544 9.516270 4.0000 28.0855
194 1 Si 14 19.424843 17.943960 10.309221 4.0000 28.0855
195 1 Si 14 21.367499 16.822544 9.516270 4.0000 28.0855
196 1 Si 14 23.309843 17.943960 10.309221 4.0000 28.0855
197 1 Si 14 25.252499 16.822544 9.516270 4.0000 28.0855
198 1 Si 14 27.194843 17.943960 10.309221 4.0000 28.0855
199 1 Si 14 29.137499 16.822544 9.516270 4.0000 28.0855
200 1 Si 14 31.079843 17.943960 10.309221 4.0000 28.0855
201 1 Si 14 7.769999 4.486012 12.688359 4.0000 28.0855
202 1 Si 14 9.712343 5.607428 13.481311 4.0000 28.0855
203 1 Si 14 11.654999 4.486012 12.688359 4.0000 28.0855
204 1 Si 14 13.597343 5.607428 13.481311 4.0000 28.0855
205 1 Si 14 15.539999 4.486012 12.688359 4.0000 28.0855
206 1 Si 14 17.482343 5.607428 13.481311 4.0000 28.0855
207 1 Si 14 19.424999 4.486012 12.688359 4.0000 28.0855
208 1 Si 14 21.367343 5.607428 13.481311 4.0000 28.0855
209 1 Si 14 23.309999 4.486012 12.688359 4.0000 28.0855
210 1 Si 14 25.252343 5.607428 13.481311 4.0000 28.0855
211 1 Si 14 9.712499 7.850521 12.688359 4.0000 28.0855
212 1 Si 14 11.654843 8.971936 13.481311 4.0000 28.0855
213 1 Si 14 13.597499 7.850521 12.688359 4.0000 28.0855
214 1 Si 14 15.539843 8.971936 13.481311 4.0000 28.0855
215 1 Si 14 17.482499 7.850521 12.688359 4.0000 28.0855
216 1 Si 14 19.424843 8.971936 13.481311 4.0000 28.0855
217 1 Si 14 21.367499 7.850521 12.688359 4.0000 28.0855
218 1 Si 14 23.309843 8.971936 13.481311 4.0000 28.0855
219 1 Si 14 25.252499 7.850521 12.688359 4.0000 28.0855
220 1 Si 14 27.194843 8.971936 13.481311 4.0000 28.0855
221 1 Si 14 11.654999 11.215029 12.688359 4.0000 28.0855
222 1 Si 14 13.597343 12.336445 13.481311 4.0000 28.0855
223 1 Si 14 15.539999 11.215029 12.688359 4.0000 28.0855
224 1 Si 14 17.482343 12.336445 13.481311 4.0000 28.0855
225 1 Si 14 19.424999 11.215029 12.688359 4.0000 28.0855
226 1 Si 14 21.367343 12.336445 13.481311 4.0000 28.0855
227 1 Si 14 23.309999 11.215029 12.688359 4.0000 28.0855
228 1 Si 14 25.252343 12.336445 13.481311 4.0000 28.0855
229 1 Si 14 27.194999 11.215029 12.688359 4.0000 28.0855
230 1 Si 14 29.137343 12.336445 13.481311 4.0000 28.0855
231 1 Si 14 13.597499 14.579538 12.688359 4.0000 28.0855
232 1 Si 14 15.539843 15.700954 13.481311 4.0000 28.0855
233 1 Si 14 17.482499 14.579538 12.688359 4.0000 28.0855
234 1 Si 14 19.424843 15.700954 13.481311 4.0000 28.0855
235 1 Si 14 21.367499 14.579538 12.688359 4.0000 28.0855
236 1 Si 14 23.309843 15.700954 13.481311 4.0000 28.0855
237 1 Si 14 25.252499 14.579538 12.688359 4.0000 28.0855
238 1 Si 14 27.194843 15.700954 13.481311 4.0000 28.0855
239 1 Si 14 29.137499 14.579538 12.688359 4.0000 28.0855
240 1 Si 14 31.079843 15.700954 13.481311 4.0000 28.0855
241 1 Si 14 15.539999 17.944047 12.688359 4.0000 28.0855
242 1 Si 14 17.482343 19.065462 13.481311 4.0000 28.0855
243 1 Si 14 19.424999 17.944047 12.688359 4.0000 28.0855
244 1 Si 14 21.367343 19.065462 13.481311 4.0000 28.0855
245 1 Si 14 23.309999 17.944047 12.688359 4.0000 28.0855
246 1 Si 14 25.252343 19.065462 13.481311 4.0000 28.0855
247 1 Si 14 27.194999 17.944047 12.688359 4.0000 28.0855
248 1 Si 14 29.137343 19.065462 13.481311 4.0000 28.0855
249 1 Si 14 31.079999 17.944047 12.688359 4.0000 28.0855
250 1 Si 14 33.022343 19.065462 13.481311 4.0000 28.0855
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 300
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-05
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
added MOs 10 0
--------------------------------------------------------
Mixing method: BROYDEN_MIXING
charge density mixing in g-space
--------------------------------------------------------
Smear method: FERMI_DIRAC
Electronic temperature [K]: 300.0
Electronic temperature [a.u.]: 9.50E-04
Accuracy threshold: 1.00E-10
--------------------------------------------------------
No outer SCF
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 12 processors
PW_GRID| Real space group dimensions 12 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 140.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -100 99 Points: 200
PW_GRID| Bounds 2 -100 99 Points: 200
PW_GRID| Bounds 3 -100 99 Points: 200
PW_GRID| Volume element (a.u.^3) 0.4372E-02 Volume (a.u.^3) 34975.5612
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 666666.7 666800 666600
PW_GRID| G-Rays 3333.3 3334 3333
PW_GRID| Real Space Points 666666.7 680000 640000
PW_GRID| Information for grid number 2
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 12 processors
PW_GRID| Real space group dimensions 12 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 46.7
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -60 59 Points: 120
PW_GRID| Bounds 2 -60 59 Points: 120
PW_GRID| Bounds 3 -60 59 Points: 120
PW_GRID| Volume element (a.u.^3) 0.2024E-01 Volume (a.u.^3) 34975.5612
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 144000.0 144120 143880
PW_GRID| G-Rays 1200.0 1201 1199
PW_GRID| Real Space Points 144000.0 144000 144000
PW_GRID| Information for grid number 3
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 12 processors
PW_GRID| Real space group dimensions 12 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 15.6
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -36 35 Points: 72
PW_GRID| Bounds 2 -36 35 Points: 72
PW_GRID| Bounds 3 -36 35 Points: 72
PW_GRID| Volume element (a.u.^3) 0.9371E-01 Volume (a.u.^3) 34975.5612
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 31104.0 31176 31032
PW_GRID| G-Rays 432.0 433 431
PW_GRID| Real Space Points 31104.0 31104 31104
PW_GRID| Information for grid number 4
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 12 processors
PW_GRID| Real space group dimensions 12 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 5.2
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -20 19 Points: 40
PW_GRID| Bounds 2 -20 19 Points: 40
PW_GRID| Bounds 3 -20 19 Points: 40
PW_GRID| Volume element (a.u.^3) 0.5465 Volume (a.u.^3) 34975.5612
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 5333.3 5360 5280
PW_GRID| G-Rays 133.3 134 132
PW_GRID| Real Space Points 5333.3 6400 4800
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -100 99 Points: 200
RS_GRID| Bounds 2 -100 99 Points: 200
RS_GRID| Bounds 3 -100 99 Points: 200
RS_GRID| Real space distribution over 3 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 38
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 38
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 142.7 143 142
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 126.0 126 126
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -60 59 Points: 120
RS_GRID| Bounds 2 -60 59 Points: 120
RS_GRID| Bounds 3 -60 59 Points: 120
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -36 35 Points: 72
RS_GRID| Bounds 2 -36 35 Points: 72
RS_GRID| Bounds 3 -36 35 Points: 72
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -20 19 Points: 40
RS_GRID| Bounds 2 -20 19 Points: 40
RS_GRID| Bounds 3 -20 19 Points: 40
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
Number of electrons: 1000
Number of occupied orbitals: 500
Number of molecular orbitals: 510
Number of orbital functions: 3250
Number of independent orbital functions: 3250
Extrapolation method: initial_guess
Atomic guess: The first density matrix is obtained in terms of atomic orbitals
and electronic configurations assigned to each atomic kind
Guess for atomic kind: Si
Electronic structure
Total number of core electrons 10.00
Total number of valence electrons 4.00
Total number of electrons 14.00
Multiplicity not specified
S [ 2.00 2.00] 2.00
P [ 6.00] 2.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.445668E-01 -3.664302335713
2 0.121859E-01 -3.665939381244
3 0.436708E-04 -3.666074126300
4 0.166666E-06 -3.666074128220
Energy components [Hartree] Total Energy :: -3.666074128220
Band Energy :: -0.980841103834
Kinetic Energy :: 1.367951206255
Potential Energy :: -5.034025334475
Virial (-V/T) :: 3.679974337868
Core Energy :: -5.667709070418
XC Energy :: -0.980659517413
Coulomb Energy :: 2.982294459610
Total Pseudopotential Energy :: -7.080100425171
Local Pseudopotential Energy :: -7.908969433835
Nonlocal Pseudopotential Energy :: 0.828869008664
Confinement :: 0.444401484983
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.368942 -10.039414
1 1 2.000 -0.121479 -3.305608
Total Electron Density at R=0: 0.000072
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
1000 1000.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Diag. 0.40E+00 2231.3 0.90657735 -996.0255590962 -9.96E+02
2 Broy./Diag. 0.40E+00 2262.1 0.02324684 -978.6978179409 1.73E+01
3 Broy./Diag. 0.40E+00 2321.6 0.03343005 -980.9887625378 -2.29E+00
4 Broy./Diag. 0.40E+00 2200.9 0.00035023 -984.8189679455 -3.83E+00
5 Broy./Diag. 0.40E+00 2202.0 0.00062152 -983.8133714148 1.01E+00
6 Broy./Diag. 0.40E+00 2235.8 0.00003396 -983.6822827528 1.31E-01
7 Broy./Diag. 0.40E+00 2313.2 0.00005465 -983.7066456930 -2.44E-02
8 Broy./Diag. 0.40E+00 2342.4 0.00000076 -983.7119062103 -5.26E-03
*** SCF run converged in 8 steps ***
Electronic density on regular grids: -999.9999999995 0.0000000005
Core density on regular grids: 999.9999998228 -0.0000001772
Total charge density on r-space grids: -0.0000001767
Total charge density g-space grids: -0.0000001767
Overlap energy of the core charge distribution: 0.00000000089169
Self energy of the core charge distribution: -2564.49810703525600
Core Hamiltonian energy: 536.50885307788053
Hartree energy: 1343.54564040026071
Exchange-correlation energy: -299.26829241469522
Electronic entropic energy: -0.00000023936280
Fermi energy: 0.19447192413310
Total energy: -983.71190621027620
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Si 1 4.000000 -0.000000
2 Si 1 4.000000 -0.000000
3 Si 1 4.000000 -0.000000
4 Si 1 4.000000 -0.000000
5 Si 1 4.000000 -0.000000
6 Si 1 4.000000 -0.000000
7 Si 1 4.000000 -0.000000
8 Si 1 4.000000 -0.000000
9 Si 1 4.000000 -0.000000
10 Si 1 4.000000 -0.000000
11 Si 1 4.000000 0.000000
12 Si 1 4.000000 -0.000000
13 Si 1 4.000000 0.000000
14 Si 1 4.000000 -0.000000
15 Si 1 4.000000 0.000000
16 Si 1 4.000000 -0.000000
17 Si 1 4.000000 0.000000
18 Si 1 4.000000 -0.000000
19 Si 1 4.000000 0.000000
20 Si 1 4.000000 0.000000
21 Si 1 4.000000 0.000000
22 Si 1 4.000000 -0.000000
23 Si 1 4.000000 0.000000
24 Si 1 4.000000 -0.000000
25 Si 1 4.000000 0.000000
26 Si 1 4.000000 -0.000000
27 Si 1 4.000000 0.000000
28 Si 1 4.000000 -0.000000
29 Si 1 4.000000 0.000000
30 Si 1 4.000000 -0.000000
31 Si 1 4.000000 -0.000000
32 Si 1 4.000000 -0.000000
33 Si 1 4.000000 0.000000
34 Si 1 4.000000 -0.000000
35 Si 1 4.000000 0.000000
36 Si 1 4.000000 -0.000000
37 Si 1 4.000000 0.000000
38 Si 1 4.000000 -0.000000
39 Si 1 4.000000 0.000000
40 Si 1 4.000000 -0.000000
41 Si 1 4.000000 0.000000
42 Si 1 4.000000 0.000000
43 Si 1 4.000000 0.000000
44 Si 1 4.000000 0.000000
45 Si 1 4.000000 0.000000
46 Si 1 4.000000 0.000000
47 Si 1 4.000000 0.000000
48 Si 1 4.000000 0.000000
49 Si 1 4.000000 0.000000
50 Si 1 4.000000 0.000000
51 Si 1 4.000000 -0.000000
52 Si 1 4.000000 -0.000000
53 Si 1 4.000000 -0.000000
54 Si 1 4.000000 -0.000000
55 Si 1 4.000000 -0.000000
56 Si 1 4.000000 -0.000000
57 Si 1 4.000000 -0.000000
58 Si 1 4.000000 -0.000000
59 Si 1 4.000000 -0.000000
60 Si 1 4.000000 -0.000000
61 Si 1 4.000000 0.000000
62 Si 1 4.000000 -0.000000
63 Si 1 4.000000 0.000000
64 Si 1 4.000000 -0.000000
65 Si 1 4.000000 0.000000
66 Si 1 4.000000 -0.000000
67 Si 1 4.000000 0.000000
68 Si 1 4.000000 -0.000000
69 Si 1 4.000000 0.000000
70 Si 1 4.000000 -0.000000
71 Si 1 4.000000 0.000000
72 Si 1 4.000000 -0.000000
73 Si 1 4.000000 0.000000
74 Si 1 4.000000 -0.000000
75 Si 1 4.000000 0.000000
76 Si 1 4.000000 -0.000000
77 Si 1 4.000000 0.000000
78 Si 1 4.000000 -0.000000
79 Si 1 4.000000 0.000000
80 Si 1 4.000000 -0.000000
81 Si 1 4.000000 0.000000
82 Si 1 4.000000 -0.000000
83 Si 1 4.000000 0.000000
84 Si 1 4.000000 -0.000000
85 Si 1 4.000000 0.000000
86 Si 1 4.000000 -0.000000
87 Si 1 4.000000 0.000000
88 Si 1 4.000000 -0.000000
89 Si 1 4.000000 0.000000
90 Si 1 4.000000 -0.000000
91 Si 1 4.000000 0.000000
92 Si 1 4.000000 0.000000
93 Si 1 4.000000 0.000000
94 Si 1 4.000000 0.000000
95 Si 1 4.000000 0.000000
96 Si 1 4.000000 0.000000
97 Si 1 4.000000 0.000000
98 Si 1 4.000000 0.000000
99 Si 1 4.000000 0.000000
100 Si 1 4.000000 0.000000
101 Si 1 4.000000 -0.000000
102 Si 1 4.000000 -0.000000
103 Si 1 4.000000 -0.000000
104 Si 1 4.000000 -0.000000
105 Si 1 4.000000 -0.000000
106 Si 1 4.000000 -0.000000
107 Si 1 4.000000 -0.000000
108 Si 1 4.000000 -0.000000
109 Si 1 4.000000 -0.000000
110 Si 1 4.000000 -0.000000
111 Si 1 4.000000 0.000000
112 Si 1 4.000000 -0.000000
113 Si 1 4.000000 0.000000
114 Si 1 4.000000 -0.000000
115 Si 1 4.000000 0.000000
116 Si 1 4.000000 -0.000000
117 Si 1 4.000000 0.000000
118 Si 1 4.000000 -0.000000
119 Si 1 4.000000 0.000000
120 Si 1 4.000000 -0.000000
121 Si 1 4.000000 0.000000
122 Si 1 4.000000 -0.000000
123 Si 1 4.000000 0.000000
124 Si 1 4.000000 -0.000000
125 Si 1 4.000000 0.000000
126 Si 1 4.000000 -0.000000
127 Si 1 4.000000 0.000000
128 Si 1 4.000000 -0.000000
129 Si 1 4.000000 0.000000
130 Si 1 4.000000 -0.000000
131 Si 1 4.000000 0.000000
132 Si 1 4.000000 -0.000000
133 Si 1 4.000000 0.000000
134 Si 1 4.000000 -0.000000
135 Si 1 4.000000 0.000000
136 Si 1 4.000000 -0.000000
137 Si 1 4.000000 0.000000
138 Si 1 4.000000 -0.000000
139 Si 1 4.000000 0.000000
140 Si 1 4.000000 -0.000000
141 Si 1 4.000000 0.000000
142 Si 1 4.000000 0.000000
143 Si 1 4.000000 0.000000
144 Si 1 4.000000 0.000000
145 Si 1 4.000000 0.000000
146 Si 1 4.000000 0.000000
147 Si 1 4.000000 0.000000
148 Si 1 4.000000 0.000000
149 Si 1 4.000000 0.000000
150 Si 1 4.000000 0.000000
151 Si 1 4.000000 -0.000000
152 Si 1 4.000000 -0.000000
153 Si 1 4.000000 -0.000000
154 Si 1 4.000000 -0.000000
155 Si 1 4.000000 -0.000000
156 Si 1 4.000000 -0.000000
157 Si 1 4.000000 -0.000000
158 Si 1 4.000000 -0.000000
159 Si 1 4.000000 -0.000000
160 Si 1 4.000000 -0.000000
161 Si 1 4.000000 0.000000
162 Si 1 4.000000 -0.000000
163 Si 1 4.000000 0.000000
164 Si 1 4.000000 -0.000000
165 Si 1 4.000000 0.000000
166 Si 1 4.000000 -0.000000
167 Si 1 4.000000 0.000000
168 Si 1 4.000000 -0.000000
169 Si 1 4.000000 0.000000
170 Si 1 4.000000 -0.000000
171 Si 1 4.000000 0.000000
172 Si 1 4.000000 -0.000000
173 Si 1 4.000000 0.000000
174 Si 1 4.000000 -0.000000
175 Si 1 4.000000 0.000000
176 Si 1 4.000000 -0.000000
177 Si 1 4.000000 0.000000
178 Si 1 4.000000 -0.000000
179 Si 1 4.000000 0.000000
180 Si 1 4.000000 -0.000000
181 Si 1 4.000000 0.000000
182 Si 1 4.000000 -0.000000
183 Si 1 4.000000 0.000000
184 Si 1 4.000000 -0.000000
185 Si 1 4.000000 0.000000
186 Si 1 4.000000 -0.000000
187 Si 1 4.000000 0.000000
188 Si 1 4.000000 -0.000000
189 Si 1 4.000000 0.000000
190 Si 1 4.000000 -0.000000
191 Si 1 4.000000 0.000000
192 Si 1 4.000000 0.000000
193 Si 1 4.000000 0.000000
194 Si 1 4.000000 0.000000
195 Si 1 4.000000 0.000000
196 Si 1 4.000000 0.000000
197 Si 1 4.000000 0.000000
198 Si 1 4.000000 0.000000
199 Si 1 4.000000 0.000000
200 Si 1 4.000000 0.000000
201 Si 1 4.000000 -0.000000
202 Si 1 4.000000 -0.000000
203 Si 1 4.000000 -0.000000
204 Si 1 4.000000 -0.000000
205 Si 1 4.000000 -0.000000
206 Si 1 4.000000 -0.000000
207 Si 1 4.000000 -0.000000
208 Si 1 4.000000 -0.000000
209 Si 1 4.000000 -0.000000
210 Si 1 4.000000 -0.000000
211 Si 1 4.000000 0.000000
212 Si 1 4.000000 -0.000000
213 Si 1 4.000000 0.000000
214 Si 1 4.000000 -0.000000
215 Si 1 4.000000 0.000000
216 Si 1 4.000000 -0.000000
217 Si 1 4.000000 0.000000
218 Si 1 4.000000 -0.000000
219 Si 1 4.000000 0.000000
220 Si 1 4.000000 0.000000
221 Si 1 4.000000 0.000000
222 Si 1 4.000000 -0.000000
223 Si 1 4.000000 0.000000
224 Si 1 4.000000 -0.000000
225 Si 1 4.000000 0.000000
226 Si 1 4.000000 -0.000000
227 Si 1 4.000000 0.000000
228 Si 1 4.000000 -0.000000
229 Si 1 4.000000 0.000000
230 Si 1 4.000000 -0.000000
231 Si 1 4.000000 -0.000000
232 Si 1 4.000000 -0.000000
233 Si 1 4.000000 0.000000
234 Si 1 4.000000 -0.000000
235 Si 1 4.000000 0.000000
236 Si 1 4.000000 -0.000000
237 Si 1 4.000000 0.000000
238 Si 1 4.000000 -0.000000
239 Si 1 4.000000 0.000000
240 Si 1 4.000000 -0.000000
241 Si 1 4.000000 0.000000
242 Si 1 4.000000 0.000000
243 Si 1 4.000000 0.000000
244 Si 1 4.000000 0.000000
245 Si 1 4.000000 0.000000
246 Si 1 4.000000 0.000000
247 Si 1 4.000000 0.000000
248 Si 1 4.000000 0.000000
249 Si 1 4.000000 0.000000
250 Si 1 4.000000 0.000000
# Total charge 1000.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Si 1 4.000 4.000 -0.000
2 Si 1 4.000 4.000 0.000
3 Si 1 4.000 4.000 -0.000
4 Si 1 4.000 4.000 0.000
5 Si 1 4.000 4.000 -0.000
6 Si 1 4.000 4.000 0.000
7 Si 1 4.000 4.000 -0.000
8 Si 1 4.000 4.000 0.000
9 Si 1 4.000 4.000 -0.000
10 Si 1 4.000 4.000 0.000
11 Si 1 4.000 4.000 0.000
12 Si 1 4.000 4.000 0.000
13 Si 1 4.000 4.000 0.000
14 Si 1 4.000 4.000 0.000
15 Si 1 4.000 4.000 0.000
16 Si 1 4.000 4.000 0.000
17 Si 1 4.000 4.000 0.000
18 Si 1 4.000 4.000 0.000
19 Si 1 4.000 4.000 0.000
20 Si 1 4.000 4.000 -0.000
21 Si 1 4.000 4.000 -0.000
22 Si 1 4.000 4.000 -0.000
23 Si 1 4.000 4.000 -0.000
24 Si 1 4.000 4.000 -0.000
25 Si 1 4.000 4.000 -0.000
26 Si 1 4.000 4.000 -0.000
27 Si 1 4.000 4.000 -0.000
28 Si 1 4.000 4.000 -0.000
29 Si 1 4.000 4.000 0.000
30 Si 1 4.000 4.000 -0.000
31 Si 1 4.000 4.000 -0.000
32 Si 1 4.000 4.000 -0.000
33 Si 1 4.000 4.000 -0.000
34 Si 1 4.000 4.000 -0.000
35 Si 1 4.000 4.000 -0.000
36 Si 1 4.000 4.000 -0.000
37 Si 1 4.000 4.000 -0.000
38 Si 1 4.000 4.000 -0.000
39 Si 1 4.000 4.000 -0.000
40 Si 1 4.000 4.000 -0.000
41 Si 1 4.000 4.000 -0.000
42 Si 1 4.000 4.000 0.000
43 Si 1 4.000 4.000 -0.000
44 Si 1 4.000 4.000 0.000
45 Si 1 4.000 4.000 -0.000
46 Si 1 4.000 4.000 0.000
47 Si 1 4.000 4.000 -0.000
48 Si 1 4.000 4.000 0.000
49 Si 1 4.000 4.000 -0.000
50 Si 1 4.000 4.000 0.000
51 Si 1 4.000 4.000 -0.000
52 Si 1 4.000 4.000 -0.000
53 Si 1 4.000 4.000 -0.000
54 Si 1 4.000 4.000 -0.000
55 Si 1 4.000 4.000 -0.000
56 Si 1 4.000 4.000 -0.000
57 Si 1 4.000 4.000 -0.000
58 Si 1 4.000 4.000 -0.000
59 Si 1 4.000 4.000 -0.000
60 Si 1 4.000 4.000 -0.000
61 Si 1 4.000 4.000 0.000
62 Si 1 4.000 4.000 -0.000
63 Si 1 4.000 4.000 0.000
64 Si 1 4.000 4.000 -0.000
65 Si 1 4.000 4.000 0.000
66 Si 1 4.000 4.000 -0.000
67 Si 1 4.000 4.000 0.000
68 Si 1 4.000 4.000 -0.000
69 Si 1 4.000 4.000 0.000
70 Si 1 4.000 4.000 -0.000
71 Si 1 4.000 4.000 0.000
72 Si 1 4.000 4.000 -0.000
73 Si 1 4.000 4.000 0.000
74 Si 1 4.000 4.000 -0.000
75 Si 1 4.000 4.000 0.000
76 Si 1 4.000 4.000 -0.000
77 Si 1 4.000 4.000 0.000
78 Si 1 4.000 4.000 -0.000
79 Si 1 4.000 4.000 0.000
80 Si 1 4.000 4.000 -0.000
81 Si 1 4.000 4.000 -0.000
82 Si 1 4.000 4.000 -0.000
83 Si 1 4.000 4.000 0.000
84 Si 1 4.000 4.000 -0.000
85 Si 1 4.000 4.000 0.000
86 Si 1 4.000 4.000 -0.000
87 Si 1 4.000 4.000 -0.000
88 Si 1 4.000 4.000 -0.000
89 Si 1 4.000 4.000 0.000
90 Si 1 4.000 4.000 -0.000
91 Si 1 4.000 4.000 -0.000
92 Si 1 4.000 4.000 -0.000
93 Si 1 4.000 4.000 -0.000
94 Si 1 4.000 4.000 -0.000
95 Si 1 4.000 4.000 -0.000
96 Si 1 4.000 4.000 -0.000
97 Si 1 4.000 4.000 -0.000
98 Si 1 4.000 4.000 -0.000
99 Si 1 4.000 4.000 0.000
100 Si 1 4.000 4.000 -0.000
101 Si 1 4.000 4.000 -0.000
102 Si 1 4.000 4.000 -0.000
103 Si 1 4.000 4.000 -0.000
104 Si 1 4.000 4.000 -0.000
105 Si 1 4.000 4.000 -0.000
106 Si 1 4.000 4.000 -0.000
107 Si 1 4.000 4.000 -0.000
108 Si 1 4.000 4.000 -0.000
109 Si 1 4.000 4.000 -0.000
110 Si 1 4.000 4.000 -0.000
111 Si 1 4.000 4.000 0.000
112 Si 1 4.000 4.000 -0.000
113 Si 1 4.000 4.000 0.000
114 Si 1 4.000 4.000 -0.000
115 Si 1 4.000 4.000 0.000
116 Si 1 4.000 4.000 -0.000
117 Si 1 4.000 4.000 0.000
118 Si 1 4.000 4.000 -0.000
119 Si 1 4.000 4.000 0.000
120 Si 1 4.000 4.000 -0.000
121 Si 1 4.000 4.000 0.000
122 Si 1 4.000 4.000 -0.000
123 Si 1 4.000 4.000 0.000
124 Si 1 4.000 4.000 -0.000
125 Si 1 4.000 4.000 0.000
126 Si 1 4.000 4.000 -0.000
127 Si 1 4.000 4.000 0.000
128 Si 1 4.000 4.000 -0.000
129 Si 1 4.000 4.000 0.000
130 Si 1 4.000 4.000 -0.000
131 Si 1 4.000 4.000 -0.000
132 Si 1 4.000 4.000 -0.000
133 Si 1 4.000 4.000 -0.000
134 Si 1 4.000 4.000 -0.000
135 Si 1 4.000 4.000 -0.000
136 Si 1 4.000 4.000 -0.000
137 Si 1 4.000 4.000 -0.000
138 Si 1 4.000 4.000 -0.000
139 Si 1 4.000 4.000 -0.000
140 Si 1 4.000 4.000 -0.000
141 Si 1 4.000 4.000 -0.000
142 Si 1 4.000 4.000 -0.000
143 Si 1 4.000 4.000 -0.000
144 Si 1 4.000 4.000 -0.000
145 Si 1 4.000 4.000 -0.000
146 Si 1 4.000 4.000 -0.000
147 Si 1 4.000 4.000 -0.000
148 Si 1 4.000 4.000 -0.000
149 Si 1 4.000 4.000 -0.000
150 Si 1 4.000 4.000 -0.000
151 Si 1 4.000 4.000 -0.000
152 Si 1 4.000 4.000 -0.000
153 Si 1 4.000 4.000 -0.000
154 Si 1 4.000 4.000 -0.000
155 Si 1 4.000 4.000 -0.000
156 Si 1 4.000 4.000 -0.000
157 Si 1 4.000 4.000 -0.000
158 Si 1 4.000 4.000 -0.000
159 Si 1 4.000 4.000 -0.000
160 Si 1 4.000 4.000 -0.000
161 Si 1 4.000 4.000 0.000
162 Si 1 4.000 4.000 -0.000
163 Si 1 4.000 4.000 0.000
164 Si 1 4.000 4.000 -0.000
165 Si 1 4.000 4.000 0.000
166 Si 1 4.000 4.000 -0.000
167 Si 1 4.000 4.000 0.000
168 Si 1 4.000 4.000 -0.000
169 Si 1 4.000 4.000 0.000
170 Si 1 4.000 4.000 -0.000
171 Si 1 4.000 4.000 0.000
172 Si 1 4.000 4.000 -0.000
173 Si 1 4.000 4.000 0.000
174 Si 1 4.000 4.000 -0.000
175 Si 1 4.000 4.000 0.000
176 Si 1 4.000 4.000 -0.000
177 Si 1 4.000 4.000 0.000
178 Si 1 4.000 4.000 -0.000
179 Si 1 4.000 4.000 0.000
180 Si 1 4.000 4.000 -0.000
181 Si 1 4.000 4.000 -0.000
182 Si 1 4.000 4.000 -0.000
183 Si 1 4.000 4.000 -0.000
184 Si 1 4.000 4.000 -0.000
185 Si 1 4.000 4.000 -0.000
186 Si 1 4.000 4.000 -0.000
187 Si 1 4.000 4.000 -0.000
188 Si 1 4.000 4.000 -0.000
189 Si 1 4.000 4.000 -0.000
190 Si 1 4.000 4.000 -0.000
191 Si 1 4.000 4.000 -0.000
192 Si 1 4.000 4.000 -0.000
193 Si 1 4.000 4.000 -0.000
194 Si 1 4.000 4.000 -0.000
195 Si 1 4.000 4.000 -0.000
196 Si 1 4.000 4.000 -0.000
197 Si 1 4.000 4.000 -0.000
198 Si 1 4.000 4.000 -0.000
199 Si 1 4.000 4.000 -0.000
200 Si 1 4.000 4.000 -0.000
201 Si 1 4.000 4.000 -0.000
202 Si 1 4.000 4.000 -0.000
203 Si 1 4.000 4.000 -0.000
204 Si 1 4.000 4.000 -0.000
205 Si 1 4.000 4.000 -0.000
206 Si 1 4.000 4.000 -0.000
207 Si 1 4.000 4.000 -0.000
208 Si 1 4.000 4.000 -0.000
209 Si 1 4.000 4.000 -0.000
210 Si 1 4.000 4.000 -0.000
211 Si 1 4.000 4.000 -0.000
212 Si 1 4.000 4.000 -0.000
213 Si 1 4.000 4.000 -0.000
214 Si 1 4.000 4.000 -0.000
215 Si 1 4.000 4.000 -0.000
216 Si 1 4.000 4.000 -0.000
217 Si 1 4.000 4.000 -0.000
218 Si 1 4.000 4.000 -0.000
219 Si 1 4.000 4.000 -0.000
220 Si 1 4.000 4.000 -0.000
221 Si 1 4.000 4.000 -0.000
222 Si 1 4.000 4.000 -0.000
223 Si 1 4.000 4.000 -0.000
224 Si 1 4.000 4.000 -0.000
225 Si 1 4.000 4.000 -0.000
226 Si 1 4.000 4.000 -0.000
227 Si 1 4.000 4.000 -0.000
228 Si 1 4.000 4.000 -0.000
229 Si 1 4.000 4.000 -0.000
230 Si 1 4.000 4.000 -0.000
231 Si 1 4.000 4.000 -0.000
232 Si 1 4.000 4.000 -0.000
233 Si 1 4.000 4.000 -0.000
234 Si 1 4.000 4.000 -0.000
235 Si 1 4.000 4.000 -0.000
236 Si 1 4.000 4.000 -0.000
237 Si 1 4.000 4.000 -0.000
238 Si 1 4.000 4.000 -0.000
239 Si 1 4.000 4.000 -0.000
240 Si 1 4.000 4.000 -0.000
241 Si 1 4.000 4.000 -0.000
242 Si 1 4.000 4.000 -0.000
243 Si 1 4.000 4.000 -0.000
244 Si 1 4.000 4.000 -0.000
245 Si 1 4.000 4.000 -0.000
246 Si 1 4.000 4.000 -0.000
247 Si 1 4.000 4.000 -0.000
248 Si 1 4.000 4.000 -0.000
249 Si 1 4.000 4.000 -0.000
250 Si 1 4.000 4.000 -0.000
Total Charge -0.000
!-----------------------------------------------------------------------------!
*******************************************************************************
** **
** ######## ####### ####### ######## ####### ######## **
** ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ###### ####### ## **
** ## ## ## ## ## ## ## ## **
** ## ####### ####### ## ## ## **
** **
*******************************************************************************
-------------------------------------------------------------------------------
- TDDFPT Initial Guess -
-------------------------------------------------------------------------------
State Occupied -> Virtual Excitation
number orbital orbital energy (eV)
-------------------------------------------------------------------------------
1 506 507 0.47000
2 506 508 0.47000
3 505 507 0.47000
4 505 508 0.47000
5 504 507 0.47000
6 504 508 0.47000
7 503 507 0.47000
8 503 508 0.47000
9 502 507 0.47000
10 502 508 0.47000
Number of active states: 1388464
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- TDDFPT WAVEFUNCTION OPTIMIZATION -
-------------------------------------------------------------------------------
Step Time Convergence Conv. states
-------------------------------------------------------------------------------
State Exc. energy (eV) Convergence (eV)
1 0.4763410 6.3453E-03
2 0.4763410 6.3453E-03
3 0.4763445 6.3489E-03
4 0.4763445 6.3489E-03
5 0.4792844 9.2881E-03
6 0.4792844 9.2881E-03
7 0.4792911 9.2948E-03
8 0.4792911 9.2948E-03
9 0.6896999 2.1970E-01
10 0.6897001 2.1970E-01
1 1449.7 8.0740E-03 0
State Exc. energy (eV) Convergence (eV)
1 0.4706431 -5.6979E-03
2 0.4706431 -5.6979E-03
3 0.4706496 -5.6949E-03
4 0.4706496 -5.6949E-03
5 0.4758237 -3.4607E-03
6 0.4758237 -3.4607E-03
7 0.4758307 -3.4604E-03
8 0.4758307 -3.4604E-03
9 0.4925502 -1.9715E-01
10 0.4925502 -1.9715E-01
2 1458.9 7.2451E-03 0
State Exc. energy (eV) Convergence (eV)
1 0.4704346 -2.0848E-04
2 0.4704346 -2.0848E-04
3 0.4704546 -1.9499E-04
4 0.4704546 -1.9498E-04
5 0.4709680 -4.8557E-03
6 0.4709680 -4.8557E-03
7 0.4738878 -1.9430E-03
8 0.4738886 -1.9421E-03
9 0.4756682 -1.6882E-02
10 0.4756682 -1.6882E-02
3 1459.8 6.2040E-04 0
State Exc. energy (eV) Convergence (eV)
1 0.4702419 -1.9271E-04
2 0.4702419 -1.9271E-04
3 0.4704180 -3.6600E-05
4 0.4704180 -3.6584E-05
5 0.4709230 -4.4975E-05
6 0.4709230 -4.4968E-05
7 0.4709491 -2.9386E-03
8 0.4709491 -2.9395E-03
9 0.4753675 -3.0072E-04
10 0.4753676 -3.0059E-04
4 1470.1 1.0802E-04 0
State Exc. energy (eV) Convergence (eV)
1 0.4701411 -1.0083E-04
2 0.4701414 -1.0054E-04
3 0.4701619 -2.5609E-04
4 0.4701624 -2.5560E-04
5 0.4709186 -4.4212E-06
6 0.4709186 -4.4157E-06
7 0.4709294 -1.9691E-05
8 0.4709298 -1.9377E-05
9 0.4742527 -1.1148E-03
10 0.4742528 -1.1148E-03
5 1473.7 4.0969E-05 2
State Exc. energy (eV) Convergence (eV)
1 0.4701051 -3.5954E-05
2 0.4701052 -3.6201E-05
3 0.4701097 -5.2187E-05
4 0.4701098 -5.2624E-05
5 0.4709158 -2.7690E-06
6 0.4709158 -2.7716E-06
7 0.4709186 -1.0817E-05
8 0.4709186 -1.1122E-05
9 0.4737336 -5.1904E-04
10 0.4737418 -5.1096E-04
6 1495.3 1.9075E-05 2
State Exc. energy (eV) Convergence (eV)
1 0.4700988 -6.3003E-06
2 0.4700990 -6.1044E-06
3 0.4701065 -3.2677E-06
4 0.4701065 -3.2449E-06
5 0.4709146 -1.2403E-06
6 0.4709146 -1.2492E-06
7 0.4709181 -5.5290E-07
8 0.4709181 -5.6136E-07
9 0.4719108 -1.8228E-03
10 0.4719762 -1.7656E-03
7 1500.6 6.6988E-05 8
State Exc. energy (eV) Convergence (eV)
1 0.4700960 -2.8405E-06
2 0.4700966 -2.4517E-06
3 0.4701002 -6.2900E-06
4 0.4701002 -6.3615E-06
5 0.4709145 -6.5558E-08
6 0.4709145 -6.6319E-08
7 0.4709180 -1.2159E-07
8 0.4709180 -1.2038E-07
9 0.4717926 -1.1815E-04
10 0.4718059 -1.7027E-04
8 1507.2 6.2573E-06 8
State Exc. energy (eV) Convergence (eV)
1 0.4700935 -2.4549E-06
2 0.4700935 -3.0614E-06
3 0.4701001 -3.6333E-08
4 0.4701002 -3.4609E-08
5 0.4709144 -6.1664E-08
6 0.4709144 -4.9544E-08
7 0.4709179 -2.8887E-08
8 0.4709179 -1.6346E-08
9 0.4711713 -6.2136E-04
10 0.4712535 -5.5245E-04
9 1517.3 2.2834E-05 8
State Exc. energy (eV) Convergence (eV)
1 0.4700935 -3.6493E-08
2 0.4700935 -2.5697E-08
3 0.4701000 -8.9177E-08
4 0.4701001 -8.0927E-08
5 0.4709144 -4.2481E-08
6 0.4709144 -5.2473E-08
7 0.4709179 -4.7790E-08
8 0.4709179 -5.2715E-08
9 0.4710002 -1.7113E-04
10 0.4710102 -2.4326E-04
10 1542.3 8.9395E-06 8
State Exc. energy (eV) Convergence (eV)
1 0.4700934 -6.6117E-08
2 0.4700935 -4.4505E-08
3 0.4700999 -1.1881E-07
4 0.4700999 -1.4514E-07
5 0.4709144 -4.2507E-09
6 0.4709144 -2.1886E-09
7 0.4709179 -1.2543E-08
8 0.4709179 -8.6261E-09
9 0.4709526 -4.7548E-05
10 0.4709600 -5.0229E-05
11 1533.9 1.8459E-06 8
State Exc. energy (eV) Convergence (eV)
1 0.4700933 -1.0939E-07
2 0.4700933 -1.6201E-07
3 0.4700999 -5.4171E-09
4 0.4700999 -9.2028E-09
5 0.4709143 -3.9788E-08
6 0.4709144 -3.4962E-08
7 0.4709178 -7.8739E-08
8 0.4709178 -5.8157E-08
9 0.4709185 -3.4109E-05
10 0.4709191 -4.0963E-05
12 1554.8 1.5053E-06 8
State Exc. energy (eV) Convergence (eV)
1 0.4700933 -5.5964E-09
2 0.4700933 -6.3882E-09
3 0.4700999 -6.2116E-09
4 0.4700999 -4.9738E-09
5 0.4705324 -3.8195E-04
6 0.4706887 -2.2570E-04
7 0.4709143 -3.4456E-06
8 0.4709143 -3.4750E-06
9 0.4709164 -2.1324E-06
10 0.4709167 -2.3344E-06
13 1562.4 1.4036E-05 8
State Exc. energy (eV) Convergence (eV)
1 0.4700933 -1.8930E-09
2 0.4700933 -1.4569E-09
3 0.4700999 -3.5789E-09
4 0.4700999 -3.8599E-09
5 0.4702439 -2.8849E-04
6 0.4703528 -3.3585E-04
7 0.4709143 -1.8952E-08
8 0.4709143 -1.0717E-08
9 0.4709158 -5.7164E-07
10 0.4709158 -8.8036E-07
14 1570.1 1.2342E-05 8
State Exc. energy (eV) Convergence (eV)
1 0.4700933 -1.5143E-09
2 0.4700933 -5.2329E-10
3 0.4700999 -1.7189E-09
4 0.4700999 -2.4187E-09
5 0.4701381 -1.0581E-04
6 0.4702231 -1.2971E-04
7 0.4709143 -8.5152E-09
8 0.4709143 -1.2527E-08
9 0.4709156 -2.1951E-07
10 0.4709156 -2.3066E-07
15 1575.6 4.7667E-06 8
State Exc. energy (eV) Convergence (eV)
1 0.4700933 -1.9276E-09
2 0.4700933 -3.5624E-10
3 0.4700999 -5.8413E-10
4 0.4700999 -7.5505E-10
5 0.4701095 -2.8635E-05
6 0.4701152 -1.0789E-04
7 0.4709143 -2.1982E-08
8 0.4709143 -2.0958E-08
9 0.4709155 -8.9476E-08
10 0.4709155 -7.9608E-08
16 1579.1 3.9648E-06 8
State Exc. energy (eV) Convergence (eV)
1 0.4700933 -1.3956E-09
2 0.4700933 -1.1916E-09
3 0.4700999 -5.3599E-10
4 0.4700999 -2.9268E-10
5 0.4701066 -2.8404E-06
6 0.4701072 -8.0247E-06
7 0.4709143 -1.8997E-08
8 0.4709143 -5.7783E-09
9 0.4709155 -1.4949E-08
10 0.4709155 -2.4804E-08
17 1404.2 2.9490E-07 10
------------------------- Restart Davidson iterations -------------------------
State Exc. energy (eV) Convergence (eV)
1 0.4700933 1.2651E-14
2 0.4700933 8.9688E-15
3 0.4700999 -2.8323E-16
4 0.4700999 0.0000E+00
5 0.4701066 -1.8882E-16
6 0.4701072 -3.0588E-14
7 0.4709143 4.3428E-15
8 0.4709143 -2.0770E-15
9 0.4709155 -3.3043E-15
10 0.4709155 2.2658E-15
18 1356.6 1.1241E-15 10
-------------------------------------------------------------------------------
- TDDFPT run converged in 18 iteration(s)
-------------------------------------------------------------------------------
R-TDDFPT states of multiplicity 1
State Excitation Transition dipole (a.u.) Oscillator
number energy (eV) x y z strength (a.u.)
------------------------------------------------------------------------
TDDFPT| 1 0.47009 4.6117E-10 3.3196E-10 6.9931E-10 9.35080E-21
TDDFPT| 2 0.47009 -1.0911E-09 -3.7848E-09 -1.0271E-09 1.90837E-19
TDDFPT| 3 0.47010 -3.7940E-10 -4.7703E-09 2.5088E-09 3.36232E-19
TDDFPT| 4 0.47010 2.7931E-10 7.5962E-09 -5.5830E-09 1.02446E-18
TDDFPT| 5 0.47011 6.9140E-10 4.0998E-09 -1.3925E-09 2.21430E-19
TDDFPT| 6 0.47011 1.4164E-09 9.3534E-11 1.1663E-08 1.58975E-18
TDDFPT| 7 0.47091 2.6565E-10 -2.8730E-08 9.3676E-09 1.05361E-17
TDDFPT| 8 0.47091 -8.7124E-10 1.5328E-09 -2.7903E-09 1.25691E-19
TDDFPT| 9 0.47092 1.3118E-09 -4.6817E-10 -2.3915E-09 8.83644E-20
TDDFPT| 10 0.47092 2.2926E-09 -8.3937E-09 -1.2748E-08 2.74839E-18
TDDFPT : CheckSum = 0.546690E-01
-------------------------------------------------------------------------------
- Excitation analysis -
-------------------------------------------------------------------------------
State Occupied Virtual Excitation
number orbital orbital amplitude
-------------------------------------------------------------------------------
1 0.47009 eV
506 508 0.448340
505 507 -0.448340
501 509 -0.402899
502 510 0.402896
502 509 -0.291580
501 510 -0.291532
505 508 -0.223173
506 507 -0.223173
2 0.47009 eV
505 508 0.448345
506 507 0.448345
501 510 0.402908
502 509 0.402885
502 510 0.291566
501 509 -0.291542
506 508 0.223176
505 507 -0.223176
3 0.47010 eV
504 508 0.371944
503 507 -0.371943
501 512 0.351876
502 511 0.351869
501 511 0.345967
502 512 -0.345737
504 507 -0.341319
503 508 -0.341318
4 0.47010 eV
503 508 -0.371942
504 507 -0.371942
501 511 0.351956
502 512 -0.351787
502 511 -0.345897
501 512 -0.345809
504 508 -0.341322
503 507 0.341319
5 0.47011 eV
506 512 -0.478213
505 511 -0.477787
503 510 -0.453555
504 509 -0.453337
503 509 -0.218473
504 510 0.218437
505 512 0.129031
506 511 -0.128583
6 0.47011 eV
505 512 -0.478300
506 511 0.477681
504 510 -0.453298
503 509 0.453257
503 510 -0.218780
504 509 -0.218152
505 511 -0.128819
506 512 -0.128796
7 0.47091 eV
502 511 0.372299
501 512 0.372209
504 508 -0.354317
503 507 0.354317
504 517 0.278935
503 518 -0.278840
501 513 0.253529
502 514 -0.253407
502 513 0.234156
501 514 0.234152
503 517 -0.176786
504 518 -0.176747
503 508 -0.066748
504 507 -0.066748
502 512 0.057075
501 511 -0.056906
8 0.47091 eV
501 511 0.372120
502 512 -0.372002
503 508 0.354159
504 507 0.354153
503 517 0.278964
504 518 0.278910
501 514 0.253345
502 513 0.253280
502 514 0.233869
501 513 -0.233824
503 518 -0.176759
504 517 0.176648
504 508 -0.066735
503 507 0.066733
501 512 0.057052
502 511 0.056927
9 0.47092 eV
506 511 0.373642
505 512 -0.373432
504 510 0.359795
503 509 -0.358869
505 513 0.276870
506 514 -0.276640
504 516 -0.244219
503 515 0.243952
503 516 0.223782
504 515 0.223576
506 513 0.205120
505 514 0.204535
10 0.47092 eV
505 511 -0.373856
506 512 -0.373480
504 509 0.359920
503 510 0.358939
506 513 -0.276694
505 514 -0.276601
503 516 0.243689
504 515 0.243675
504 516 0.224007
503 515 -0.223915
505 513 0.205564
506 514 -0.205309
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- Natural Orbital analysis -
-------------------------------------------------------------------------------
STATE NR. 1 0.47009 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.25167 Sum Eigv: 0.25167
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.25166 Sum Eigv: 0.50333
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.24836 Sum Eigv: 0.75169
Particle-Hole state: 4 Spin:1 Eigenvalue: 0.24831 Sum Eigv: 1.00000
STATE NR. 2 0.47009 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.25167 Sum Eigv: 0.25167
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.25166 Sum Eigv: 0.50333
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.24835 Sum Eigv: 0.75168
Particle-Hole state: 4 Spin:1 Eigenvalue: 0.24832 Sum Eigv: 1.00000
STATE NR. 3 0.47010 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.25542 Sum Eigv: 0.25542
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.25541 Sum Eigv: 0.51083
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.24470 Sum Eigv: 0.75553
Particle-Hole state: 4 Spin:1 Eigenvalue: 0.24447 Sum Eigv: 1.00000
STATE NR. 4 0.47010 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.25542 Sum Eigv: 0.25542
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.25542 Sum Eigv: 0.51084
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.24467 Sum Eigv: 0.75551
Particle-Hole state: 4 Spin:1 Eigenvalue: 0.24449 Sum Eigv: 1.00000
STATE NR. 5 0.47011 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.25405 Sum Eigv: 0.25405
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.25381 Sum Eigv: 0.50786
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.24638 Sum Eigv: 0.75424
Particle-Hole state: 4 Spin:1 Eigenvalue: 0.24576 Sum Eigv: 1.00000
STATE NR. 6 0.47011 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.25417 Sum Eigv: 0.25417
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.25353 Sum Eigv: 0.50770
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.24648 Sum Eigv: 0.75418
Particle-Hole state: 4 Spin:1 Eigenvalue: 0.24582 Sum Eigv: 1.00000
STATE NR. 7 0.47091 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.26099 Sum Eigv: 0.26099
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.26084 Sum Eigv: 0.52183
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.23909 Sum Eigv: 0.76093
Particle-Hole state: 4 Spin:1 Eigenvalue: 0.23902 Sum Eigv: 0.99995
STATE NR. 8 0.47091 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.26076 Sum Eigv: 0.26076
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.26059 Sum Eigv: 0.52135
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.23922 Sum Eigv: 0.76057
Particle-Hole state: 4 Spin:1 Eigenvalue: 0.23913 Sum Eigv: 0.99970
STATE NR. 9 0.47092 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.25872 Sum Eigv: 0.25872
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.25860 Sum Eigv: 0.51732
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.24161 Sum Eigv: 0.75893
Particle-Hole state: 4 Spin:1 Eigenvalue: 0.24077 Sum Eigv: 0.99970
STATE NR. 10 0.47092 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.25910 Sum Eigv: 0.25910
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.25871 Sum Eigv: 0.51781
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.24141 Sum Eigv: 0.75922
Particle-Hole state: 4 Spin:1 Eigenvalue: 0.24065 Sum Eigv: 0.99987
-------------------------------------------------------------------------------
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -983.713363948681604
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 13 x 24 x 13 1014000000 0.0% 100.0% 0.0%
flops 13 x 1 x 13 1690000000 0.0% 100.0% 0.0%
flops 13 x 13 x 94 8971618500 0.0% 100.0% 0.0%
flops 13 x 13 x 64 12216672000 0.0% 100.0% 0.0%
flops 1625 x 533 x 90 24944400000 0.0% 100.0% 0.0%
flops 13 x 13 x 96 27487512000 0.0% 100.0% 0.0%
flops 1625 x 533 x 64 35476480000 0.0% 100.0% 0.0%
flops 1625 x 546 x 90 51105600000 0.0% 100.0% 0.0%
flops 1625 x 546 x 64 72683520000 0.0% 100.0% 0.0%
flops 1625 x 533 x 96 79822080000 0.0% 100.0% 0.0%
flops 1625 x 546 x 96 163537920000 0.0% 100.0% 0.0%
flops 13 x 26 x 13 419627000000 0.0% 100.0% 0.0%
flops 13 x 32 x 13 7861880000000 0.0% 100.0% 0.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 8.760457E+12 0.0% 100.0% 0.0%
flops max/rank 825.694180E+09 0.0% 100.0% 0.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 781447130 0.0% 100.0% 0.0%
number of processed stacks 819048 0.0% 100.0% 0.0%
average stack size 0.0 954.1 0.0
marketing flops 8.807951E+12
-------------------------------------------------------------------------------
# multiplications 895
max memory usage/rank 2.080670E+09
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 85920
MPI messages size (bytes):
total size 371.508412E+09
min size 0.000000E+00
max size 7.098000E+06
average size 4.323888E+06
MPI breakdown and total messages size (bytes):
size <= 128 2400 0
128 < size <= 8192 480 2080000
8192 < size <= 32768 0 0
32768 < size <= 131072 0 0
131072 < size <= 4194304 32280 14067352000
4194304 < size <= 16777216 50760 357435000000
16777216 < size 0 0
-------------------------------------------------------------------------------
*** WARNING in dbcsr_mm.F:294 :: Using a non-square number of MPI ranks ***
*** might lead to poor performance. Used ranks: 12 Suggested: 9 25 ***
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 14 12.
MP_Allreduce 2847 8.
MP_Alltoall 23209 544555.
MP_ISend 21480 1678553.
MP_IRecv 21480 1670761.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- GRID STATISTICS -
- -
-------------------------------------------------------------------------------
LP KERNEL BACKEND COUNT PERCENT
4 collocate general REF 82032500 50.13%
4 integrate general REF 81169000 49.60%
5 integrate general REF 431750 0.26%
0 collocate general REF 6000 0.00%
0 integrate general REF 3000 0.00%
1 integrate general REF 3000 0.00%
-------------------------------------------------------------------------------
MEMORY| Estimated peak process memory [MiB] 1981
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 63140 cutoff [a.u.] 140.00
count for grid 2: 84940 cutoff [a.u.] 46.67
count for grid 3: 183480 cutoff [a.u.] 15.56
count for grid 4: 144830 cutoff [a.u.] 5.19
total gridlevel count : 476390
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 135 1370229.
MP_Allreduce 16890 164.
MP_Sync 22
MP_Alltoall 2295 18252390.
MP_SendRecv 2274 320000.
MP_ISendRecv 12507 484011.
MP_Wait 19914
MP_comm_split 18
MP_ISend 6128 1804293.
MP_IRecv 6258 1766825.
MP_Recv 294 832000.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- R E F E R E N C E S -
- -
-------------------------------------------------------------------------------
CP2K version 8.1, the CP2K developers group (2020).
CP2K is freely available from https://www.cp2k.org/ .
Kuehne,Thomas D.; Iannuzzi,Marcella; Del Ben,Mauro;
Rybkin,Vladimir V.; Seewald,Patrick; Stein,Frederick; Laino,Teodoro;
Khaliullin,Rustam Z.; Schuett,Ole; Schiffmann,Florian; Golze,Dorothea;
Wilhelm,Jan; Chulkov,Sergey; Bani-Hashemian,Mohammad Hossein;
Weber,Valery; Borstnik,Urban; Taillefumier,Mathieu;
Jakobovits,Alice Shoshana; Lazzaro,Alfio; Pabst,Hans; Mueller,Tiziano;
Schade,Robert; Guidon,Manuel; Andermatt,Samuel; Holmberg,Nico;
Schenter,Gregory K.; Hehn,Anna; Bussy,Augustin; Belleflamme,Fabian;
Tabacchi,Gloria; Gloess,Andreas; Lass,Michael; Bethune,Iain;
Mundy,Christopher J.; Plessl,Christian; Watkins,Matt;
VandeVondele,Joost; Krack,Matthias; Hutter,Juerg.
The Journal of Chemical Physics, 152 (19), (2020).
CP2K: An electronic structure and molecular dynamics software package -
Quickstep: Efficient and accurate electronic structure calculations.
https://doi.org/10.1063/5.0007045
Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost.
Electronic Structure Calculations on Graphics Processing Units, John
Wiley & Sons, Ltd, 173-190 (2016).
GPU-Accelerated Sparse Matrix-Matrix Multiplication for
Linear Scaling Density Functional Theory.
https://doi.org/10.1002/9781118670712.ch8
Borstnik, U; VandeVondele, J; Weber, V; Hutter, J.
PARALLEL COMPUTING, 40 (5-6), 47-58 (2014).
Sparse matrix multiplication: The distributed block-compressed sparse
row library.
https://doi.org/10.1016/j.parco.2014.03.012
Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J.
WIREs Comput Mol Sci., 4 (1), 15-25 (2014).
CP2K: atomistic simulations of condensed matter systems.
https://doi.org/10.1002/wcms.1159
VandeVondele, J; Hutter, J.
JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007).
Gaussian basis sets for accurate calculations on molecular systems in
gas and condensed phases.
https://doi.org/10.1063/1.2770708
Krack, M.
THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005).
Pseudopotentials for H to Kr optimized for gradient-corrected
exchange-correlation functionals.
https://doi.org/10.1007/s00214-005-0655-y
VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005).
QUICKSTEP: Fast and accurate density functional calculations using a
mixed Gaussian and plane waves approach.
https://doi.org/10.1016/j.cpc.2004.12.014
Frigo, M; Johnson, SG.
PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).
The design and implementation of FFTW3.
https://doi.org/10.1109/JPROC.2004.840301
Iannuzzi, M; Chassaing, T; Wallman, T; Hutter, J.
CHIMIA, 59 (7-8), 499-503 (2005).
Ground and excited state density functional calculations with the
Gaussian and augmented-plane-wave method.
https://doi.org/10.2533/000942905777676164
Martin,Richard L..
The Journal of Chemical Physics, 118 (11), 4775-4777 (2003).
Natural transition orbitals.
https://doi.org/10.1063/1.1558471
Hartwigsen, C; Goedecker, S; Hutter, J.
PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998).
Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
https://doi.org/10.1103/PhysRevB.58.3641
Lippert, G; Hutter, J; Parrinello, M.
MOLECULAR PHYSICS, 92 (3), 477-487 (1997).
A hybrid Gaussian and plane wave density functional scheme.
https://doi.org/10.1080/002689797170220
Perdew, JP; Burke, K; Ernzerhof, M.
PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996).
Generalized gradient approximation made simple.
https://doi.org/10.1103/PhysRevLett.77.3865
Goedecker, S; Teter, M; Hutter, J.
PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996).
Separable dual-space Gaussian pseudopotentials.
https://doi.org/10.1103/PhysRevB.54.1703
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 1.08 1.11 51851.52 51852.42
qs_forces 1 2.0 0.00 0.00 51795.87 51796.72
qs_energies 1 3.0 0.00 0.00 51687.30 51688.15
qs_energies_properties 1 4.0 0.00 0.00 33404.93 33405.52
tddfpt 1 5.0 0.00 0.04 33404.93 33405.52
tddfpt_davidson_solver 2 6.0 0.01 0.05 27105.71 27106.19
tddfpt_compute_Aop_evects 18 7.0 0.00 0.00 24131.87 24132.52
fhxc_kernel 18 8.0 0.00 0.00 23303.08 23303.79
cp_fm_syevd 37 7.8 0.00 0.00 22630.93 22632.16
cp_fm_syevd_base 37 8.6 22286.55 22563.10 22286.55 22563.10
eigensolver 9 7.1 0.00 0.00 19280.86 19281.79
scf_env_do_scf 1 4.0 0.00 0.00 18171.20 18171.56
scf_env_do_scf_inner_loop 8 5.0 0.00 0.00 18171.20 18171.56
qs_scf_new_mos 8 6.0 0.00 0.00 17175.60 17176.06
qs_rho_update_rho 190 8.8 0.00 0.00 11627.52 11631.44
calculate_rho_elec 190 9.8 4.20 8.02 11627.52 11631.44
integrate_v_rspace 189 9.0 0.01 0.05 11175.14 11176.20
grid_collocate_task_list 190 10.8 10627.36 11025.39 10627.36 11025.39
grid_integrate_task_list 189 10.0 10507.53 10553.41 10507.53 10553.41
tddfpt_print_nto_analysis 1 6.0 0.01 0.05 3970.17 3970.24
cp_dbcsr_sm_fm_multiply 846 8.3 0.05 0.33 3412.69 3425.89
dbcsr_complete_redistribute 2362 10.2 2.14 2.67 2573.24 2583.69
tddfpt_init_mos 1 6.0 0.00 0.00 2171.31 2171.41
tddfpt_init_ground_state_mos 1 7.0 0.00 0.00 2171.31 2171.41
copy_dbcsr_to_fm 977 9.1 0.17 1.12 2095.06 2128.66
tddfpt_orthonormalize_psi1_psi 19 6.9 0.04 0.04 1481.04 1482.17
mp_alltoall_d11v 10397 11.5 1129.65 1216.23 1129.65 1216.23
rs_pw_transfer 1520 11.4 0.03 0.10 998.44 1101.91
density_rs2pw 190 10.8 0.05 0.10 942.84 1046.09
-------------------------------------------------------------------------------
The number of warnings for this run is : 1
-------------------------------------------------------------------------------
**** **** ****** ** PROGRAM ENDED AT 2021-03-12 16:39:30.426
***** ** *** *** ** PROGRAM RAN ON
** **** ****** PROGRAM RAN BY
***** ** ** ** ** PROGRAM PROCESS ID 16857
**** ** ******* ** PROGRAM STOPPED IN
-------------- next part --------------
&GLOBAL
PROJECT Silicon_TD3_MOLOPT
RUN_TYPE ENERGY_FORCE
PRINT_LEVEL MEDIUM
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&PROPERTIES
&TDDFPT
NSTATES 30
MAX_ITER 50 !default
CONVERGENCE [eV] 1.0e-5 !default
&END TDDFPT
&END PROPERTIES
&SUBSYS
&KIND Si
ELEMENT Si
BASIS_SET DZVP-MOLOPT-GTH-q4
POTENTIAL GTH-PBE-q4
&END KIND
&CELL
ABC 3.885 3.885 3.885
ALPHA_BETA_GAMMA 60.00000000 60.00000000 60.00000000
SYMMETRY RHOMBOHEDRAL
PERIODIC XYZ
MULTIPLE_UNIT_CELL 3 3 3
&END CELL
&TOPOLOGY
MULTIPLE_UNIT_CELL 3 3 3
&END TOPOLOGY
&COORD
Si -0.0000007926 0.0000003206 0.0000018588
Si 1.9423432896 1.1214161297 0.7929537483
&END COORD
&END SUBSYS
&DFT
BASIS_SET_FILE_NAME ./BASIS_MOLOPT
POTENTIAL_FILE_NAME ./POTENTIAL
&POISSON
PERIODIC XYZ !default
&END POISSON
&QS
EXTRAPOLATION USE_GUESS !required for K-Point sampling
EPS_DEFAULT 1.0E-10 !default
&END QS
&MGRID
NGRIDS 4 !default
CUTOFF 280 !default
REL_CUTOFF 40 !default
&END MGRID
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&XC_GRID
XC_DERIV SPLINE2_SMOOTH
&END XC_GRID
&END XC
&SCF
SCF_GUESS ATOMIC !default
EPS_SCF 1.0E-5 !default
MAX_SCF 300
ADDED_MOS 10
&DIAGONALIZATION ON
ALGORITHM STANDARD !default
&END DIAGONALIZATION
&MIXING T
METHOD BROYDEN_MIXING
ALPHA 0.4 !default
NBROYDEN 4 !default
&END MIXING
&SMEAR ON
METHOD FERMI_DIRAC
ELECTRONIC_TEMPERATURE [K] 300
&END SMEAR
&END SCF
&END DFT
&END FORCE_EVAL
-------------- next part --------------
DBCSR| CPU Multiplication driver XSMM
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Multiplicative factor virtual images 1
DBCSR| Use multiplication densification T
DBCSR| Multiplication size stacks 3
DBCSR| Use memory pool for CPU allocation F
DBCSR| Number of 3D layers SINGLE
DBCSR| Use MPI memory allocation F
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
DBCSR| MPI: My node id 0
DBCSR| MPI: Number of nodes 12
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 2021-03-12 02:00:51.988
***** ** *** *** ** PROGRAM STARTED ON
** **** ****** PROGRAM STARTED BY
***** ** ** ** ** PROGRAM PROCESS ID 6777
**** ** ******* ** PROGRAM STARTED IN
CP2K| version string: CP2K version 8.1
CP2K| source code revision number: git:0b61f2f
CP2K| cp2kflags: omp libint fftw3 libxc parallel mpi3 scalapack xsmm plumed2
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Mon 01 Mar 2021 06:53:24 PM CET
CP2K| Program compiled on
CP2K| Program compiled for Linux-x86-64-intel-regtest
CP2K| Data directory path /sw/arch/Debian10/EB_production/2020/software/CP2K
CP2K| Input file name /scratch/Silicon_TD_MOLOPT.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name ./BASIS_MOLOPT
GLOBAL| Potential file name ./POTENTIAL
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name Silicon_TD_MOLOPT
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. SL
GLOBAL| Run type ENERGY_FORCE
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 12
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name Intel(R) Xeon(R) Gold 6130 CPU @ 2.10GHz
GLOBAL| CPUID 1003
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 97589704 97589704 97589704 97589704
MEMORY| MemFree 92804056 92804056 92806608 92804268
MEMORY| Buffers 672 672 672 672
MEMORY| Cached 2703912 2703912 2703912 2703912
MEMORY| Slab 417748 417748 417748 417748
MEMORY| SReclaimable 180964 180964 180964 180964
MEMORY| MemLikelyFree 95689604 95689604 95692156 95689816
*** 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]: 41.462747
CELL_TOP| Vector a [angstrom 3.885 0.000 0.000 |a| = 3.885000
CELL_TOP| Vector b [angstrom 1.943 3.365 0.000 |b| = 3.885000
CELL_TOP| Vector c [angstrom 1.943 1.122 3.172 |c| = 3.885000
CELL_TOP| Angle (b,c), alpha [degree]: 60.000000
CELL_TOP| Angle (a,c), beta [degree]: 60.000000
CELL_TOP| Angle (a,b), gamma [degree]: 60.000000
CELL_TOP| Requested initial symmetry: RHOMBOHEDRAL
CELL_TOP| Numerically orthorhombic: NO
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 41.462747
CELL| Vector a [angstrom]: 3.885 0.000 0.000 |a| = 3.885000
CELL| Vector b [angstrom]: 1.943 3.365 0.000 |b| = 3.885000
CELL| Vector c [angstrom]: 1.943 1.122 3.172 |c| = 3.885000
CELL| Angle (b,c), alpha [degree]: 60.000000
CELL| Angle (a,c), beta [degree]: 60.000000
CELL| Angle (a,b), gamma [degree]: 60.000000
CELL| Requested initial symmetry: RHOMBOHEDRAL
CELL| Numerically orthorhombic: NO
CELL_REF| Volume [angstrom^3]: 41.462747
CELL_REF| Vector a [angstrom 3.885 0.000 0.000 |a| = 3.885000
CELL_REF| Vector b [angstrom 1.943 3.365 0.000 |b| = 3.885000
CELL_REF| Vector c [angstrom 1.943 1.122 3.172 |c| = 3.885000
CELL_REF| Angle (b,c), alpha [degree]: 60.000000
CELL_REF| Angle (a,c), beta [degree]: 60.000000
CELL_REF| Angle (a,b), gamma [degree]: 60.000000
CELL_REF| Requested initial symmetry: RHOMBOHEDRAL
CELL_REF| Numerically orthorhombic: NO
*******************************************************************************
*******************************************************************************
** **
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** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000 - 2020) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
*******************************************************************************
DFT| Spin restricted Kohn-Sham (RKS) calculation RKS
DFT| Multiplicity 1
DFT| Number of spin states 1
DFT| Charge 0
DFT| Self-interaction correction (SIC) NO
DFT| Cutoffs: density 1.000000E-10
DFT| gradient 1.000000E-10
DFT| tau 1.000000E-10
DFT| cutoff_smoothing_range 0.000000E+00
DFT| XC density smoothing NONE
DFT| XC derivatives SPLINE2_SMOOTH
FUNCTIONAL| ROUTINE=NEW
FUNCTIONAL| PBE:
FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
FUNCTIONAL| pp. 3865-3868, (1996){spin unpolarized}
QS| Method: GPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 4
QS| Density cutoff [a.u.]: 140.0
QS| Multi grid cutoff [a.u.]: 1) grid level 140.0
QS| 2) grid level 46.7
QS| 3) grid level 15.6
QS| 4) grid level 5.2
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 20.0
QS| Interaction thresholds: eps_pgf_orb: 1.0E-05
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-12
QS| eps_rho_gspace: 1.0E-10
QS| eps_rho_rspace: 1.0E-10
QS| eps_gvg_rspace: 1.0E-05
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 1.0E-07
ATOMIC KIND INFORMATION
1. Atomic kind: Si Number of atoms: 2
Orbital Basis Set DZVP-MOLOPT-GTH-q4
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 6
Number of Cartesian basis functions: 14
Number of spherical basis functions: 13
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 2.693604 0.024874
1.359614 -0.275696
0.513245 -0.107109
0.326563 0.242920
0.139987 0.078788
0.068212 0.012566
1 2 3s 2.693604 -0.365153
1.359614 1.445800
0.513245 -0.396413
0.326563 -0.233685
0.139987 -0.009926
0.068212 0.115465
1 3 3px 2.693604 -0.025573
1.359614 -0.110996
0.513245 0.067431
0.326563 0.133541
0.139987 0.051922
0.068212 0.011141
1 3 3py 2.693604 -0.025573
1.359614 -0.110996
0.513245 0.067431
0.326563 0.133541
0.139987 0.051922
0.068212 0.011141
1 3 3pz 2.693604 -0.025573
1.359614 -0.110996
0.513245 0.067431
0.326563 0.133541
0.139987 0.051922
0.068212 0.011141
1 4 4px 2.693604 0.153167
1.359614 0.150607
0.513245 -0.216602
0.326563 -0.118497
0.139987 0.049149
0.068212 0.041746
1 4 4py 2.693604 0.153167
1.359614 0.150607
0.513245 -0.216602
0.326563 -0.118497
0.139987 0.049149
0.068212 0.041746
1 4 4pz 2.693604 0.153167
1.359614 0.150607
0.513245 -0.216602
0.326563 -0.118497
0.139987 0.049149
0.068212 0.041746
1 5 4dx2 2.693604 0.360296
1.359614 0.333861
0.513245 0.233394
0.326563 0.057688
0.139987 0.013056
0.068212 0.001834
1 5 4dxy 2.693604 0.624051
1.359614 0.578265
0.513245 0.404251
0.326563 0.099919
0.139987 0.022614
0.068212 0.003177
1 5 4dxz 2.693604 0.624051
1.359614 0.578265
0.513245 0.404251
0.326563 0.099919
0.139987 0.022614
0.068212 0.003177
1 5 4dy2 2.693604 0.360296
1.359614 0.333861
0.513245 0.233394
0.326563 0.057688
0.139987 0.013056
0.068212 0.001834
1 5 4dyz 2.693604 0.624051
1.359614 0.578265
0.513245 0.404251
0.326563 0.099919
0.139987 0.022614
0.068212 0.003177
1 5 4dz2 2.693604 0.360296
1.359614 0.333861
0.513245 0.233394
0.326563 0.057688
0.139987 0.013056
0.068212 0.001834
GTH Potential information for GTH-PBE-q4
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 2.582645
Electronic configuration (s p d ...): 2 2
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.440000 -6.269288
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.435634 8.951742 -2.706271
-2.706271 3.493781
1 0.497942 2.431277
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 1
- Atoms: 2
- Shell sets: 2
- Shells: 10
- Primitive Cartesian functions: 12
- Cartesian basis functions: 28
- Spherical basis functions: 26
Maximum angular momentum of- Orbital basis functions: 2
- Local part of the GTH pseudopotential: 0
- Non-local part of the GTH pseudopotential: 2
MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom
Atom Kind Element X Y Z Z(eff) Mass
1 1 Si 14 -0.000001 0.000000 0.000002 4.0000 28.0855
2 1 Si 14 1.942343 1.121416 0.792954 4.0000 28.0855
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 300
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-05
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
added MOs 10 0
--------------------------------------------------------
Mixing method: BROYDEN_MIXING
charge density mixing in g-space
--------------------------------------------------------
Smear method: FERMI_DIRAC
Electronic temperature [K]: 300.0
Electronic temperature [a.u.]: 9.50E-04
Accuracy threshold: 1.00E-10
--------------------------------------------------------
No outer SCF
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 12 processors
PW_GRID| Real space group dimensions 12 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 140.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -20 19 Points: 40
PW_GRID| Bounds 2 -20 19 Points: 40
PW_GRID| Bounds 3 -20 19 Points: 40
PW_GRID| Volume element (a.u.^3) 0.4372E-02 Volume (a.u.^3) 279.8045
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 5333.3 5360 5320
PW_GRID| G-Rays 133.3 134 133
PW_GRID| Real Space Points 5333.3 6400 4800
PW_GRID| Information for grid number 2
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 12 processors
PW_GRID| Real space group dimensions 12 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 46.7
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -12 11 Points: 24
PW_GRID| Bounds 2 -12 11 Points: 24
PW_GRID| Bounds 3 -12 11 Points: 24
PW_GRID| Volume element (a.u.^3) 0.2024E-01 Volume (a.u.^3) 279.8045
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 1152.0 1176 1128
PW_GRID| G-Rays 48.0 49 47
PW_GRID| Real Space Points 1152.0 1152 1152
PW_GRID| Information for grid number 3
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 12 processors
PW_GRID| Real space group dimensions 12 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 15.6
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -7 7 Points: 15
PW_GRID| Bounds 2 -7 7 Points: 15
PW_GRID| Bounds 3 -7 7 Points: 15
PW_GRID| Volume element (a.u.^3) 0.8291E-01 Volume (a.u.^3) 279.8045
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 281.2 315 255
PW_GRID| G-Rays 18.8 21 17
PW_GRID| Real Space Points 281.2 450 225
PW_GRID| Information for grid number 4
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 12 processors
PW_GRID| Real space group dimensions 12 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 5.2
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -4 3 Points: 8
PW_GRID| Bounds 2 -4 3 Points: 8
PW_GRID| Bounds 3 -4 3 Points: 8
PW_GRID| Volume element (a.u.^3) 0.5465 Volume (a.u.^3) 279.8045
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 42.7 48 32
PW_GRID| G-Rays 5.3 6 4
PW_GRID| Real Space Points 42.7 64 0
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -20 19 Points: 40
RS_GRID| Bounds 2 -20 19 Points: 40
RS_GRID| Bounds 3 -20 19 Points: 40
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -12 11 Points: 24
RS_GRID| Bounds 2 -12 11 Points: 24
RS_GRID| Bounds 3 -12 11 Points: 24
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -7 7 Points: 15
RS_GRID| Bounds 2 -7 7 Points: 15
RS_GRID| Bounds 3 -7 7 Points: 15
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -4 3 Points: 8
RS_GRID| Bounds 2 -4 3 Points: 8
RS_GRID| Bounds 3 -4 3 Points: 8
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
Number of electrons: 8
Number of occupied orbitals: 4
Number of molecular orbitals: 14
Number of orbital functions: 26
Number of independent orbital functions: 26
Extrapolation method: initial_guess
Atomic guess: The first density matrix is obtained in terms of atomic orbitals
and electronic configurations assigned to each atomic kind
Guess for atomic kind: Si
Electronic structure
Total number of core electrons 10.00
Total number of valence electrons 4.00
Total number of electrons 14.00
Multiplicity not specified
S [ 2.00 2.00] 2.00
P [ 6.00] 2.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.445668E-01 -3.664302335713
2 0.121859E-01 -3.665939381244
3 0.436708E-04 -3.666074126300
4 0.166666E-06 -3.666074128220
Energy components [Hartree] Total Energy :: -3.666074128220
Band Energy :: -0.980841103834
Kinetic Energy :: 1.367951206255
Potential Energy :: -5.034025334475
Virial (-V/T) :: 3.679974337868
Core Energy :: -5.667709070418
XC Energy :: -0.980659517413
Coulomb Energy :: 2.982294459610
Total Pseudopotential Energy :: -7.080100425171
Local Pseudopotential Energy :: -7.908969433835
Nonlocal Pseudopotential Energy :: 0.828869008664
Confinement :: 0.444401484983
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.368942 -10.039414
1 1 2.000 -0.121479 -3.305608
Total Electron Density at R=0: 0.000072
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
8 7.858 1.018
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Diag. 0.40E+00 24.3 1.53455594 -8.4319157986 -8.43E+00
2 Broy./Diag. 0.40E+00 31.8 0.02402008 -7.0688137127 1.36E+00
3 Broy./Diag. 0.40E+00 32.0 0.04324825 -7.1945181154 -1.26E-01
4 Broy./Diag. 0.40E+00 31.8 0.00142470 -7.2503694979 -5.59E-02
5 Broy./Diag. 0.40E+00 32.0 0.00095379 -7.2537841626 -3.41E-03
6 Broy./Diag. 0.40E+00 31.9 0.00002117 -7.2543503774 -5.66E-04
7 Broy./Diag. 0.40E+00 31.8 0.00001945 -7.2542925430 5.78E-05
8 Broy./Diag. 0.40E+00 32.2 0.00000057 -7.2543103125 -1.78E-05
*** SCF run converged in 8 steps ***
Electronic density on regular grids: -8.0000000000 0.0000000000
Core density on regular grids: 7.9999999986 -0.0000000014
Total charge density on r-space grids: -0.0000000014
Total charge density g-space grids: -0.0000000014
Overlap energy of the core charge distribution: 0.00000000000713
Self energy of the core charge distribution: -20.51598485628205
Core Hamiltonian energy: 5.22167041654691
Hartree energy: 10.59632305059102
Exchange-correlation energy: -2.55631892338896
Electronic entropic energy: -0.00000000000000
Fermi energy: 0.27065701350634
Total energy: -7.25431031252593
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Si 1 4.000000 -0.000000
2 Si 1 4.000000 0.000000
# Total charge 8.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Si 1 4.000 4.000 -0.000
2 Si 1 4.000 4.000 -0.000
Total Charge -0.000
!-----------------------------------------------------------------------------!
*******************************************************************************
** **
** ######## ####### ####### ######## ####### ######## **
** ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ###### ####### ## **
** ## ## ## ## ## ## ## ## **
** ## ####### ####### ## ## ## **
** **
*******************************************************************************
-------------------------------------------------------------------------------
- TDDFPT Initial Guess -
-------------------------------------------------------------------------------
State Occupied -> Virtual Excitation
number orbital orbital energy (eV)
-------------------------------------------------------------------------------
1 4 5 2.22723
2 4 6 2.22727
3 3 5 2.23121
4 3 6 2.23125
5 2 5 2.23128
6 2 6 2.23132
7 4 7 2.23142
8 3 7 2.23540
9 2 7 2.23548
10 4 8 3.17306
11 3 8 3.17704
12 2 8 3.17711
13 4 9 9.48165
14 4 10 9.48165
15 3 9 9.48563
16 3 10 9.48563
17 2 9 9.48570
18 2 10 9.48571
19 1 5 14.12902
20 1 6 14.12906
21 1 7 14.13321
22 1 8 15.07485
23 4 11 16.91029
24 4 12 16.91037
25 3 11 16.91427
26 2 11 16.91434
27 3 12 16.91435
28 2 12 16.91443
29 4 13 16.92355
30 3 13 16.92753
Number of active states: 88
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- TDDFPT WAVEFUNCTION OPTIMIZATION -
-------------------------------------------------------------------------------
Step Time Convergence Conv. states
-------------------------------------------------------------------------------
State Exc. energy (eV) Convergence (eV)
1 2.2939135 6.6683E-02
2 2.2957520 6.8483E-02
3 2.3009774 6.9767E-02
4 2.3939135 1.6266E-01
5 2.3989768 1.6769E-01
6 2.4001391 1.6882E-01
7 3.4287338 1.1973E+00
8 3.4303357 1.1949E+00
9 3.6296018 1.3941E+00
10 3.7841769 6.1112E-01
11 3.7922216 6.1519E-01
12 3.7925433 6.1543E-01
13 9.5809101 9.9262E-02
14 9.5812968 9.9646E-02
15 9.5855689 9.9940E-02
16 10.6288752 1.1432E+00
17 10.6291346 1.1434E+00
18 10.6301540 1.1444E+00
19 16.1327664 2.0037E+00
20 16.1376618 2.0086E+00
21 16.1394297 2.0062E+00
22 16.6694039 1.5946E+00
23 16.6722156 -2.3807E-01
24 16.7410269 -1.6935E-01
25 16.7617071 -1.5256E-01
26 16.8423947 -7.1945E-02
27 17.4406306 5.2628E-01
28 17.6274657 7.1304E-01
29 17.8075846 8.8404E-01
30 17.8113116 8.8378E-01
1 1070.7 7.3815E-02 0
State Exc. energy (eV) Convergence (eV)
1 2.2936251 -2.8842E-04
2 2.2954678 -2.8413E-04
3 2.3006990 -2.7844E-04
4 2.3936266 -2.8686E-04
5 2.3986837 -2.9305E-04
6 2.3998397 -2.9942E-04
7 3.3617552 -6.6979E-02
8 3.3734630 -5.6873E-02
9 3.3749214 -2.5468E-01
10 3.7613457 -2.2831E-02
11 3.7690654 -2.3156E-02
12 3.7693357 -2.3208E-02
13 9.5808026 -1.0748E-04
14 9.5811856 -1.1120E-04
15 9.5854483 -1.2053E-04
16 10.5900721 -3.8803E-02
17 10.5904806 -3.8654E-02
18 10.5919355 -3.8219E-02
19 16.0013182 -1.3145E-01
20 16.0047740 -1.3289E-01
21 16.0065787 -1.3285E-01
22 16.4929530 -1.7645E-01
23 16.6669732 -5.2425E-03
24 16.6680610 -7.2966E-02
25 16.6704611 -9.1246E-02
26 16.7389597 -1.0343E-01
27 16.8416074 -5.9902E-01
28 16.8430036 -7.8446E-01
29 17.6788996 -1.2869E-01
30 17.6804952 -1.3082E-01
2 1096.4 2.8828E-02 0
State Exc. energy (eV) Convergence (eV)
1 2.2936248 -3.0060E-07
2 2.2954673 -5.7542E-07
3 2.3006990 -2.0531E-08
4 2.3936219 -4.7372E-06
5 2.3986790 -4.6794E-06
6 2.3998355 -4.2412E-06
7 3.3617338 -2.1471E-05
8 3.3733021 -1.6086E-04
9 3.3747566 -1.6489E-04
10 3.7613423 -3.3875E-06
11 3.7690616 -3.7975E-06
12 3.7693319 -3.7679E-06
13 9.5808022 -3.8837E-07
14 9.5811850 -6.3218E-07
15 9.5854483 -1.6979E-08
16 10.5900716 -5.6379E-07
17 10.5904801 -5.3094E-07
18 10.5919349 -5.4687E-07
19 16.0013174 -7.8895E-07
20 16.0047735 -4.9505E-07
21 16.0065785 -2.1979E-07
22 16.4929467 -6.2622E-06
23 16.6668696 -1.0351E-04
24 16.6678812 -1.7975E-04
25 16.6704421 -1.8996E-05
26 16.7388420 -1.1779E-04
27 16.8407277 -8.7969E-04
28 16.8425895 -4.1412E-04
29 17.6784943 -4.0526E-04
30 17.6802482 -2.4700E-04
3 687.3 3.2328E-05 19
------------------------- Restart Davidson iterations -------------------------
State Exc. energy (eV) Convergence (eV)
1 2.2936248 3.4399E-12
2 2.2954673 1.8368E-12
3 2.3006990 1.1977E-11
4 2.3936219 7.9228E-13
5 2.3986790 1.0197E-11
6 2.3998355 5.0656E-12
7 3.3617338 3.4822E-12
8 3.3733021 2.8430E-11
9 3.3747566 7.0879E-11
10 3.7613423 1.1480E-13
11 3.7690616 3.2378E-12
12 3.7693319 1.1684E-12
13 9.5808022 3.3120E-11
14 9.5811850 1.6676E-12
15 9.5854483 2.4792E-10
16 10.5900716 1.3849E-11
17 10.5904801 1.8456E-10
18 10.5919349 3.4514E-11
19 16.0013174 8.1010E-11
20 16.0047735 7.2778E-11
21 16.0065785 1.4517E-10
22 16.4929467 2.0996E-12
23 16.6668696 1.0318E-09
24 16.6678812 -4.3826E-09
25 16.6704421 1.4724E-09
26 16.7388419 -3.4202E-09
27 16.8407277 1.7699E-10
28 16.8425895 -5.4841E-10
29 17.6784943 1.7391E-08
30 17.6802482 4.0523E-08
4 714.7 1.4892E-09 30
-------------------------------------------------------------------------------
- TDDFPT run converged in 4 iteration(s)
-------------------------------------------------------------------------------
R-TDDFPT states of multiplicity 1
State Excitation Transition dipole (a.u.) Oscillator
number energy (eV) x y z strength (a.u.)
------------------------------------------------------------------------
TDDFPT| 1 2.29362 -2.5096E-02 -1.7851E-01 4.8328E-01 1.49503E-02
TDDFPT| 2 2.29547 2.0510E-01 -3.8235E-01 -1.4943E-01 1.18428E-02
TDDFPT| 3 2.30070 -1.5226E-02 2.7170E-02 8.6872E-03 5.89328E-05
TDDFPT| 4 2.39362 -1.0765E+01 -6.2709E+00 -4.0520E+00 1.00647E+01
TDDFPT| 5 2.39868 1.5067E+00 5.0977E+00 -1.1899E+01 9.98093E+00
TDDFPT| 6 2.39984 -7.2713E+00 1.0243E+01 3.4664E+00 9.98324E+00
TDDFPT| 7 3.36173 -1.0001E-02 -4.7181E-03 -2.9877E-03 1.08065E-05
TDDFPT| 8 3.37330 -1.5642E-02 2.2903E-02 4.3706E-03 6.51477E-05
TDDFPT| 9 3.37476 6.0141E-03 1.0653E-02 -2.8746E-02 8.06972E-05
TDDFPT| 10 3.76134 -4.2010E+00 -2.7035E+00 -2.2566E+00 2.76909E+00
TDDFPT| 11 3.76906 2.3668E+00 -4.8257E+00 1.3727E+00 2.84162E+00
TDDFPT| 12 3.76933 -2.6590E+00 8.8991E-02 4.8643E+00 2.83868E+00
TDDFPT| 13 9.58080 -1.1166E-03 -2.2795E-03 1.2554E-03 1.88221E-06
TDDFPT| 14 9.58118 4.3043E-03 -2.9553E-03 -7.0358E-04 6.51519E-06
TDDFPT| 15 9.58545 -8.8443E-04 2.1203E-03 -6.9178E-04 1.35180E-06
TDDFPT| 16 10.59007 9.0770E-01 -1.7067E+00 -5.0077E-01 1.03453E+00
TDDFPT| 17 10.59048 1.2938E-02 5.6869E-01 -1.9146E+00 1.03510E+00
TDDFPT| 18 10.59193 1.7800E+00 8.6792E-01 2.7014E-01 1.03657E+00
TDDFPT| 19 16.00132 9.5300E-01 5.7078E-01 3.2460E-01 5.25063E-01
TDDFPT| 20 16.00477 -9.4212E-02 -4.4734E-01 1.0643E+00 5.26118E-01
TDDFPT| 21 16.00658 6.5031E-01 -9.0336E-01 -3.2208E-01 5.26542E-01
TDDFPT| 22 16.49295 -1.2424E-02 -5.0849E-03 -2.6258E-03 7.56053E-05
TDDFPT| 23 16.66687 1.0388E-09 3.3802E-09 -3.9768E-09 1.15639E-17
TDDFPT| 24 16.66788 -5.1627E-09 3.7284E-09 1.9354E-09 1.80902E-17
TDDFPT| 25 16.67044 -3.9458E-10 1.0798E-09 -8.8046E-10 8.56406E-19
TDDFPT| 26 16.73884 3.1438E-10 3.2698E-10 4.8547E-10 1.81028E-19
TDDFPT| 27 16.84073 5.9440E-09 -8.8126E-09 -1.5805E-09 4.76503E-17
TDDFPT| 28 16.84259 1.8724E-09 3.5747E-09 -9.8732E-09 4.69434E-17
TDDFPT| 29 17.67849 -1.8496E-09 2.4883E-09 1.0474E-09 4.63850E-18
TDDFPT| 30 17.68025 5.6679E-10 8.7553E-10 -2.3606E-09 2.88484E-18
TDDFPT : CheckSum = 0.234396E+01
-------------------------------------------------------------------------------
- Excitation analysis -
-------------------------------------------------------------------------------
State Occupied Virtual Excitation
number orbital orbital amplitude
-------------------------------------------------------------------------------
1 2.29362 eV
4 5 0.702962
3 7 0.598459
2 7 -0.343434
4 6 0.169412
2 2.29547 eV
4 6 0.701003
2 7 -0.599907
3 7 -0.343836
4 5 -0.169352
3 2.30070 eV
2 5 0.679660
3 6 0.677139
2 6 -0.197977
3 5 0.197893
4 2.39362 eV
4 7 0.806928
2 6 -0.398300
3 5 0.369018
4 8 -0.155182
3 6 -0.112451
2 5 -0.111415
5 2.39868 eV
3 5 0.573588
2 6 0.555165
3 7 0.371202
4 5 -0.369611
2 7 -0.211449
3 8 0.133861
4 6 -0.084228
2 8 -0.075768
3 6 -0.064581
2 5 0.059554
6 2.39984 eV
3 6 -0.568865
2 5 0.564133
2 7 -0.369800
4 6 -0.366736
3 7 -0.207484
2 8 -0.133461
4 5 0.088823
3 8 -0.075430
3 5 -0.063569
2 6 -0.059591
7 3.36173 eV
3 5 -0.566160
4 7 0.565255
2 6 0.532625
2 5 0.172485
3 6 0.148520
1 8 -0.112590
4 18 -0.057389
8 3.37330 eV
4 6 0.570828
2 7 0.529688
3 6 -0.408019
2 5 0.403511
3 7 0.234478
4 5 -0.073552
1 10 -0.050497
9 3.37476 eV
4 5 0.566279
3 7 -0.529994
2 6 0.430081
3 5 0.386768
2 7 0.232792
4 6 0.077101
1 9 0.050572
10 3.76134 eV
4 8 -0.973839
4 7 -0.121621
3 8 0.084010
2 10 0.075421
1 7 0.065848
3 10 0.065141
3 9 0.063008
2 9 -0.062772
3 5 -0.057550
11 3.76906 eV
2 8 0.977358
3 6 -0.075465
2 5 0.074583
4 10 -0.068384
2 9 0.068016
4 9 0.066815
3 10 0.065203
1 6 -0.062901
2 7 -0.056722
4 6 -0.053834
12 3.76933 eV
3 8 -0.973999
4 8 -0.084703
2 6 0.079004
3 9 0.073419
3 5 0.070560
4 9 0.067364
4 10 0.065937
1 5 -0.062711
2 10 -0.060424
3 7 0.056011
4 5 -0.054996
13 9.58080 eV
4 9 0.705155
2 10 0.404166
3 9 -0.353409
3 10 -0.345759
2 9 -0.298314
4 10 0.075412
14 9.58118 eV
4 10 -0.703802
3 10 -0.402236
2 9 -0.362656
3 9 0.338483
2 10 -0.303104
4 9 0.067984
15 9.58545 eV
2 9 0.546696
3 10 -0.489727
3 9 0.486365
2 10 0.471539
16 10.59007 eV
4 10 -0.632798
3 10 0.455830
2 9 0.355325
1 6 0.309904
2 10 0.289408
4 9 0.188796
3 9 -0.173067
2 8 -0.086169
1 5 -0.054777
17 10.59048 eV
4 9 -0.628604
2 10 0.486718
2 9 -0.316240
3 9 -0.314416
1 5 -0.305690
4 10 -0.169180
3 10 -0.156380
3 8 -0.084174
1 6 -0.060770
1 7 -0.056219
18 10.59193 eV
3 9 -0.578412
2 9 0.445815
3 10 -0.437165
2 10 -0.375866
1 7 0.308655
4 10 -0.104657
4 8 -0.094099
4 9 -0.088917
1 5 -0.062239
4 7 -0.052534
19 16.00132 eV
1 7 -0.941520
3 9 -0.162064
3 10 -0.147571
2 10 -0.147349
2 9 0.138506
4 8 -0.092655
4 18 -0.071455
1 5 0.051674
20 16.00477 eV
1 5 -0.913215
1 6 -0.228039
4 9 0.205592
2 10 -0.133721
3 9 0.116827
2 9 0.090093
3 8 0.080116
3 10 0.074505
1 7 -0.052368
21 16.00658 eV
1 6 -0.914615
1 5 0.228172
4 10 -0.206849
2 9 0.124449
3 10 0.123966
2 10 0.083662
3 9 -0.082148
2 8 -0.080316
22 16.49295 eV
1 8 0.966625
4 18 -0.137794
2 17 -0.108750
3 16 0.108552
3 17 -0.087930
2 16 -0.087803
4 7 0.050221
23 16.66687 eV
4 11 0.595470
3 13 0.506183
2 13 -0.426464
4 12 0.410042
2 11 -0.138290
3 12 -0.137085
24 16.66788 eV
4 12 0.593544
2 13 -0.494172
3 13 -0.443497
4 11 -0.431339
3 12 -0.118408
2 11 -0.079417
25 16.67044 eV
2 11 0.685305
3 12 0.680098
4 12 0.164303
2 13 -0.161841
3 11 0.072097
2 12 -0.067148
4 11 0.057844
26 16.73884 eV
4 13 0.576699
3 11 -0.574803
2 12 0.574554
2 11 0.058452
3 12 0.058088
27 16.84073 eV
2 13 -0.561687
4 12 -0.511205
2 11 -0.405456
3 12 0.398544
3 13 -0.251144
4 11 0.165243
3 11 -0.069427
2 12 -0.068857
28 16.84259 eV
3 13 -0.560038
4 11 0.510329
3 11 0.404951
2 12 0.402178
2 13 0.247282
4 12 0.170388
3 12 0.071701
2 11 -0.069680
29 17.67849 eV
2 11 -0.571099
3 12 0.565610
4 12 0.360945
2 13 0.351651
3 13 0.205836
4 11 -0.169070
4 13 0.099114
2 12 -0.083328
4 15 -0.068944
30 17.68025 eV
3 11 -0.653043
2 12 -0.456549
4 11 0.353660
3 13 -0.336047
2 13 0.212614
4 13 -0.198388
4 12 0.172749
4 14 -0.067513
2 15 -0.052149
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- Natural Orbital analysis -
-------------------------------------------------------------------------------
STATE NR. 1 2.29362 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.52635 Sum Eigv: 0.52635
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.47350 Sum Eigv: 0.99984
STATE NR. 2 2.29547 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.52204 Sum Eigv: 0.52204
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.47771 Sum Eigv: 0.99974
STATE NR. 3 2.30070 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.50170 Sum Eigv: 0.50170
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.49830 Sum Eigv: 1.00000
STATE NR. 4 2.39362 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.67617 Sum Eigv: 0.67617
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.17354 Sum Eigv: 0.84971
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.15025 Sum Eigv: 0.99996
STATE NR. 5 2.39868 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.59444 Sum Eigv: 0.59444
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.38221 Sum Eigv: 0.97665
STATE NR. 6 2.39984 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.59641 Sum Eigv: 0.59641
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.37670 Sum Eigv: 0.97311
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.02688 Sum Eigv: 0.99999
STATE NR. 7 3.36173 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.37291 Sum Eigv: 0.37291
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.32500 Sum Eigv: 0.69791
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.28941 Sum Eigv: 0.98732
STATE NR. 8 3.37330 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.61815 Sum Eigv: 0.61815
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.36148 Sum Eigv: 0.97962
STATE NR. 9 3.37476 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.60365 Sum Eigv: 0.60365
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.30746 Sum Eigv: 0.91111
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.08601 Sum Eigv: 0.99712
STATE NR. 10 3.76134 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.97169 Sum Eigv: 0.97169
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.01243 Sum Eigv: 0.98412
STATE NR. 11 3.76906 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.97164 Sum Eigv: 0.97164
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.01429 Sum Eigv: 0.98593
STATE NR. 12 3.76933 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.97196 Sum Eigv: 0.97196
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.01428 Sum Eigv: 0.98624
STATE NR. 13 9.58080 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.71824 Sum Eigv: 0.71824
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.28172 Sum Eigv: 0.99996
STATE NR. 14 9.58118 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.75992 Sum Eigv: 0.75992
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.23995 Sum Eigv: 0.99987
STATE NR. 15 9.58545 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.54145 Sum Eigv: 0.54145
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.45855 Sum Eigv: 1.00000
STATE NR. 16 10.59007 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.71282 Sum Eigv: 0.71282
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.18239 Sum Eigv: 0.89521
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.10238 Sum Eigv: 0.99759
STATE NR. 17 10.59048 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.59435 Sum Eigv: 0.59435
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.29563 Sum Eigv: 0.88998
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.10315 Sum Eigv: 0.99313
STATE NR. 18 10.59193 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.58085 Sum Eigv: 0.58085
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.30753 Sum Eigv: 0.88838
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.10283 Sum Eigv: 0.99120
STATE NR. 19 16.00132 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.89188 Sum Eigv: 0.89188
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.05004 Sum Eigv: 0.94192
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.04324 Sum Eigv: 0.98516
STATE NR. 20 16.00477 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.89099 Sum Eigv: 0.89099
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.06590 Sum Eigv: 0.95688
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.03578 Sum Eigv: 0.99266
STATE NR. 21 16.00658 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.89079 Sum Eigv: 0.89079
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.06988 Sum Eigv: 0.96067
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.03132 Sum Eigv: 0.99199
STATE NR. 22 16.49295 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.93445 Sum Eigv: 0.93445
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.02203 Sum Eigv: 0.95648
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.02198 Sum Eigv: 0.97846
STATE NR. 23 16.66687 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.53730 Sum Eigv: 0.53730
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.46267 Sum Eigv: 0.99997
STATE NR. 24 16.66788 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.55074 Sum Eigv: 0.55074
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.44886 Sum Eigv: 0.99961
STATE NR. 25 16.67044 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.50522 Sum Eigv: 0.50522
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.49475 Sum Eigv: 0.99997
STATE NR. 26 16.73884 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.33398 Sum Eigv: 0.33398
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.33349 Sum Eigv: 0.66746
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.33247 Sum Eigv: 0.99993
STATE NR. 27 16.84073 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.60371 Sum Eigv: 0.60371
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.37326 Sum Eigv: 0.97697
STATE NR. 28 16.84259 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.64775 Sum Eigv: 0.64775
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.28075 Sum Eigv: 0.92849
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.07151 Sum Eigv: 1.00000
STATE NR. 29 17.67849 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.56165 Sum Eigv: 0.56165
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.41958 Sum Eigv: 0.98123
STATE NR. 30 17.68025 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.61197 Sum Eigv: 0.61197
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.34043 Sum Eigv: 0.95240
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.04754 Sum Eigv: 0.99993
-------------------------------------------------------------------------------
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7.254328427531155
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 13 x 22 x 13 59488 0.0% 100.0% 0.0%
flops 13 x 13 x 14 127764 0.0% 100.0% 0.0%
flops 26 x 13 x 4 400192 0.0% 100.0% 0.0%
flops 13 x 1 x 13 1012648 0.0% 100.0% 0.0%
flops 13 x 4 x 13 2974400 0.0% 100.0% 0.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 4.574492E+06 0.0% 100.0% 0.0%
flops max/rank 4.289220E+06 0.0% 100.0% 0.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 5379 0.0% 100.0% 0.0%
number of processed stacks 2768 0.0% 100.0% 0.0%
average stack size 0.0 1.9 0.0
marketing flops 4.495350E+06
-------------------------------------------------------------------------------
# multiplications 1384
max memory usage/rank 290.799616E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 132864
MPI messages size (bytes):
total size 36.328240E+06
min size 0.000000E+00
max size 2.912000E+03
average size 273.424255E+00
MPI breakdown and total messages size (bytes):
size <= 128 118169 155792
128 < size <= 8192 14695 36172448
8192 < size <= 32768 0 0
32768 < size <= 131072 0 0
131072 < size <= 4194304 0 0
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
*** WARNING in dbcsr_mm.F:294 :: Using a non-square number of MPI ranks ***
*** might lead to poor performance. Used ranks: 12 Suggested: 9 25 ***
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 6 12.
MP_Allreduce 4366 8.
MP_Alltoall 45559 534.
MP_ISend 27846 403.
MP_IRecv 27680 311.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- GRID STATISTICS -
- -
-------------------------------------------------------------------------------
LP KERNEL BACKEND COUNT PERCENT
4 collocate general REF 651776 50.20%
4 integrate general REF 641592 49.41%
5 integrate general REF 5092 0.39%
0 collocate general REF 4 0.00%
0 integrate general REF 2 0.00%
1 integrate general REF 2 0.00%
-------------------------------------------------------------------------------
MEMORY| Estimated peak process memory [MiB] 279
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 15220 cutoff [a.u.] 140.00
count for grid 2: 14258 cutoff [a.u.] 46.67
count for grid 3: 14472 cutoff [a.u.] 15.56
count for grid 4: 5782 cutoff [a.u.] 5.19
total gridlevel count : 49732
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 828 222329.
MP_Allreduce 13103 39.
MP_Sync 47
MP_Alltoall 1283 149650.
MP_SendRecv 1530 12800.
MP_ISendRecv 11264 16269.
MP_Wait 11776
MP_comm_split 43
MP_IRecv 512 12.
MP_Recv 94 226.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- R E F E R E N C E S -
- -
-------------------------------------------------------------------------------
CP2K version 8.1, the CP2K developers group (2020).
CP2K is freely available from https://www.cp2k.org/ .
Kuehne,Thomas D.; Iannuzzi,Marcella; Del Ben,Mauro;
Rybkin,Vladimir V.; Seewald,Patrick; Stein,Frederick; Laino,Teodoro;
Khaliullin,Rustam Z.; Schuett,Ole; Schiffmann,Florian; Golze,Dorothea;
Wilhelm,Jan; Chulkov,Sergey; Bani-Hashemian,Mohammad Hossein;
Weber,Valery; Borstnik,Urban; Taillefumier,Mathieu;
Jakobovits,Alice Shoshana; Lazzaro,Alfio; Pabst,Hans; Mueller,Tiziano;
Schade,Robert; Guidon,Manuel; Andermatt,Samuel; Holmberg,Nico;
Schenter,Gregory K.; Hehn,Anna; Bussy,Augustin; Belleflamme,Fabian;
Tabacchi,Gloria; Gloess,Andreas; Lass,Michael; Bethune,Iain;
Mundy,Christopher J.; Plessl,Christian; Watkins,Matt;
VandeVondele,Joost; Krack,Matthias; Hutter,Juerg.
The Journal of Chemical Physics, 152 (19), (2020).
CP2K: An electronic structure and molecular dynamics software package -
Quickstep: Efficient and accurate electronic structure calculations.
https://doi.org/10.1063/5.0007045
Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost.
Electronic Structure Calculations on Graphics Processing Units, John
Wiley & Sons, Ltd, 173-190 (2016).
GPU-Accelerated Sparse Matrix-Matrix Multiplication for
Linear Scaling Density Functional Theory.
https://doi.org/10.1002/9781118670712.ch8
Borstnik, U; VandeVondele, J; Weber, V; Hutter, J.
PARALLEL COMPUTING, 40 (5-6), 47-58 (2014).
Sparse matrix multiplication: The distributed block-compressed sparse
row library.
https://doi.org/10.1016/j.parco.2014.03.012
Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J.
WIREs Comput Mol Sci., 4 (1), 15-25 (2014).
CP2K: atomistic simulations of condensed matter systems.
https://doi.org/10.1002/wcms.1159
VandeVondele, J; Hutter, J.
JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007).
Gaussian basis sets for accurate calculations on molecular systems in
gas and condensed phases.
https://doi.org/10.1063/1.2770708
Krack, M.
THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005).
Pseudopotentials for H to Kr optimized for gradient-corrected
exchange-correlation functionals.
https://doi.org/10.1007/s00214-005-0655-y
VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005).
QUICKSTEP: Fast and accurate density functional calculations using a
mixed Gaussian and plane waves approach.
https://doi.org/10.1016/j.cpc.2004.12.014
Frigo, M; Johnson, SG.
PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).
The design and implementation of FFTW3.
https://doi.org/10.1109/JPROC.2004.840301
Iannuzzi, M; Chassaing, T; Wallman, T; Hutter, J.
CHIMIA, 59 (7-8), 499-503 (2005).
Ground and excited state density functional calculations with the
Gaussian and augmented-plane-wave method.
https://doi.org/10.2533/000942905777676164
Martin,Richard L..
The Journal of Chemical Physics, 118 (11), 4775-4777 (2003).
Natural transition orbitals.
https://doi.org/10.1063/1.1558471
Hartwigsen, C; Goedecker, S; Hutter, J.
PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998).
Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
https://doi.org/10.1103/PhysRevB.58.3641
Lippert, G; Hutter, J; Parrinello, M.
MOLECULAR PHYSICS, 92 (3), 477-487 (1997).
A hybrid Gaussian and plane wave density functional scheme.
https://doi.org/10.1080/002689797170220
Perdew, JP; Burke, K; Ernzerhof, M.
PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996).
Generalized gradient approximation made simple.
https://doi.org/10.1103/PhysRevLett.77.3865
Goedecker, S; Teter, M; Hutter, J.
PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996).
Separable dual-space Gaussian pseudopotentials.
https://doi.org/10.1103/PhysRevB.54.1703
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 1.00 1.05 10597.14 10597.19
qs_forces 1 2.0 0.00 0.00 10543.34 10543.49
qs_energies 1 3.0 0.00 0.00 10530.09 10530.14
qs_energies_properties 1 4.0 0.00 0.00 10257.00 10257.05
tddfpt 1 5.0 0.00 0.00 10257.00 10257.05
tddfpt_print_nto_analysis 1 6.0 0.01 0.01 6162.78 6162.88
dbcsr_complete_redistribute 4588 9.7 0.12 0.16 5553.05 5662.71
cp_dbcsr_sm_fm_multiply 1301 8.1 0.01 0.02 5112.77 5201.52
project_vector 749 7.0 0.01 0.01 5072.64 5153.59
copy_dbcsr_to_fm 2135 8.6 0.02 0.02 4533.77 4602.34
tddfpt_davidson_solver 2 6.0 0.00 0.00 3852.90 3852.95
tddfpt_compute_Aop_evects 4 7.0 0.00 0.00 2827.72 2827.87
fhxc_kernel 4 8.0 0.00 0.00 2338.60 2338.75
copy_fm_to_dbcsr 2453 8.7 0.01 0.01 2206.64 2317.31
mp_alltoall_d11v 20169 11.0 1924.96 2102.04 1924.96 2102.04
mp_alltoall_i11v 15899 10.7 1656.29 1657.69 1656.29 1657.69
mp_alltoall_i22 6723 10.7 1284.73 1528.17 1284.73 1528.17
mp_cart_sub 4272 10.6 1412.73 1413.25 1412.73 1413.25
dbcsr_desymmetrize_deep 2135 9.6 0.03 0.04 1187.23 1257.08
mp_waitall_1 77696 14.1 1032.66 1135.66 1032.66 1135.66
dbcsr_multiply_generic 1384 10.0 0.04 0.04 944.31 971.30
rs_pw_transfer 1024 11.4 0.00 0.00 838.00 934.80
qs_rho_update_rho 128 8.8 0.00 0.00 926.83 931.36
calculate_rho_elec 128 9.8 0.00 0.01 926.83 931.36
density_rs2pw 128 10.8 0.00 0.00 836.64 920.71
cp_dbcsr_sm_fm_multiply_core 1301 9.1 0.00 0.00 862.91 888.51
integrate_v_rspace 127 9.0 0.01 0.05 317.76 884.78
tddfpt_orthonormalize_psi1_psi 5 6.8 0.01 0.01 792.89 793.12
hybrid_alltoall_any 4903 12.5 0.02 0.03 606.08 688.20
rs_pw_transfer_RS2PW_140 130 12.7 0.10 0.83 591.93 684.62
grid_collocate_task_list 128 10.8 80.48 648.07 80.48 648.07
grid_integrate_task_list 127 10.0 80.43 646.65 80.43 646.65
mp_sum_dv 7103 8.8 450.24 584.27 450.24 584.27
mp_cart_create 2140 10.6 462.14 573.30 462.14 573.30
tddfpt_apply_energy_diff 4 8.0 0.00 0.00 489.13 489.20
cp_gemm 2198 8.0 0.00 0.00 319.71 396.57
cp_gemm_fm_gemm 2198 9.0 0.00 0.00 319.70 396.57
cp_fm_gemm 2198 10.0 319.70 396.57 319.70 396.57
multiply_cannon 1384 11.0 0.07 0.07 349.79 391.31
make_m2s 2768 11.0 0.02 0.02 298.97 389.77
make_images 2768 12.0 0.04 0.05 298.94 389.74
cp_fm_syevd 43 7.3 0.00 0.00 340.40 341.12
mp_sum_l 4667 10.2 299.72 332.52 299.72 332.52
make_images_sizes 2768 13.0 0.00 0.00 287.58 322.84
mp_alltoall_i44 2768 14.0 287.58 322.84 287.58 322.84
mp_sum_iv 3753 7.8 257.79 314.53 257.79 314.53
pw_transfer 1537 11.2 0.05 0.05 262.68 280.96
fft_wrap_pw1pw2 1283 12.3 0.00 0.00 262.63 280.91
fft3d_ps 1283 14.3 0.06 0.07 262.60 280.88
mp_alltoall_z22v 1283 16.3 262.52 280.80 262.52 280.80
cp_fm_trace_a1b1t1 4846 7.9 0.01 0.01 275.72 279.26
scf_env_do_scf 1 4.0 0.00 0.00 256.32 256.39
scf_env_do_scf_inner_loop 8 5.0 0.00 0.00 256.32 256.39
potential_pw2rs 127 10.0 0.00 0.00 237.32 240.75
cp_fm_redistribute_end 43 8.3 174.88 237.82 176.54 238.88
tddfpt_compute_residual_vects 2 7.0 0.00 0.00 235.26 235.44
-------------------------------------------------------------------------------
The number of warnings for this run is : 1
-------------------------------------------------------------------------------
**** **** ****** ** PROGRAM ENDED AT 2021-03-12 05:04:32.153
***** ** *** *** ** PROGRAM RAN ON
** **** ****** PROGRAM RAN BY
***** ** ** ** ** PROGRAM PROCESS ID 6777
**** ** ******* ** PROGRAM STOPPED IN
-------------- next part --------------
DBCSR| CPU Multiplication driver XSMM
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Multiplicative factor virtual images 1
DBCSR| Use multiplication densification T
DBCSR| Multiplication size stacks 3
DBCSR| Use memory pool for CPU allocation F
DBCSR| Number of 3D layers SINGLE
DBCSR| Use MPI memory allocation F
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
DBCSR| MPI: My node id 0
DBCSR| MPI: Number of nodes 12
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 2021-03-12 02:09:15.966
***** ** *** *** ** PROGRAM STARTED ON
** **** ****** PROGRAM STARTED BY
***** ** ** ** ** PROGRAM PROCESS ID 5792
**** ** ******* ** PROGRAM STARTED IN
CP2K| version string: CP2K version 8.1
CP2K| source code revision number: git:0b61f2f
CP2K| cp2kflags: omp libint fftw3 libxc parallel mpi3 scalapack xsmm plumed2
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Mon 01 Mar 2021 06:53:24 PM CET
CP2K| Program compiled on
CP2K| Program compiled for Linux-x86-64-intel-regtest
CP2K| Data directory path /sw/arch/Debian10/EB_production/2020/software/CP2K
CP2K| Input file name /scratch/Silicon_TD2_MOLOPT.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name ./BASIS_MOLOPT
GLOBAL| Potential file name ./POTENTIAL
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name Silicon_TD2_MOLOPT
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. SL
GLOBAL| Run type ENERGY_FORCE
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 12
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name Intel(R) Xeon(R) Gold 6130 CPU @ 2.10GHz
GLOBAL| CPUID 1003
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 97589720 97589720 97589720 97589720
MEMORY| MemFree 93133896 93133888 93134392 93134184
MEMORY| Buffers 32 32 32 32
MEMORY| Cached 2365440 2365440 2365440 2365440
MEMORY| Slab 398036 398036 398036 398036
MEMORY| SReclaimable 161992 161992 161992 161992
MEMORY| MemLikelyFree 95661360 95661352 95661856 95661648
*** 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]: 331.701976
CELL_TOP| Vector a [angstrom 7.770 0.000 0.000 |a| = 7.770000
CELL_TOP| Vector b [angstrom 3.885 6.729 0.000 |b| = 7.770000
CELL_TOP| Vector c [angstrom 3.885 2.243 6.344 |c| = 7.770000
CELL_TOP| Angle (b,c), alpha [degree]: 60.000000
CELL_TOP| Angle (a,c), beta [degree]: 60.000000
CELL_TOP| Angle (a,b), gamma [degree]: 60.000000
CELL_TOP| Requested initial symmetry: RHOMBOHEDRAL
CELL_TOP| Numerically orthorhombic: NO
CELL_UC| Volume [angstrom^3]: 41.462747
CELL_UC| Vector a [angstrom] 3.885 0.000 0.000 |a| = 3.885000
CELL_UC| Vector b [angstrom] 1.943 3.365 0.000 |b| = 3.885000
CELL_UC| Vector c [angstrom] 1.943 1.122 3.172 |c| = 3.885000
CELL_UC| Angle (b,c), alpha [degree]: 60.000000
CELL_UC| Angle (a,c), beta [degree]: 60.000000
CELL_UC| Angle (a,b), gamma [degree]: 60.000000
CELL_UC| Numerically orthorhombic: NO
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 331.701976
CELL| Vector a [angstrom]: 7.770 0.000 0.000 |a| = 7.770000
CELL| Vector b [angstrom]: 3.885 6.729 0.000 |b| = 7.770000
CELL| Vector c [angstrom]: 3.885 2.243 6.344 |c| = 7.770000
CELL| Angle (b,c), alpha [degree]: 60.000000
CELL| Angle (a,c), beta [degree]: 60.000000
CELL| Angle (a,b), gamma [degree]: 60.000000
CELL| Requested initial symmetry: RHOMBOHEDRAL
CELL| Numerically orthorhombic: NO
CELL_REF| Volume [angstrom^3]: 331.701976
CELL_REF| Vector a [angstrom 7.770 0.000 0.000 |a| = 7.770000
CELL_REF| Vector b [angstrom 3.885 6.729 0.000 |b| = 7.770000
CELL_REF| Vector c [angstrom 3.885 2.243 6.344 |c| = 7.770000
CELL_REF| Angle (b,c), alpha [degree]: 60.000000
CELL_REF| Angle (a,c), beta [degree]: 60.000000
CELL_REF| Angle (a,b), gamma [degree]: 60.000000
CELL_REF| Requested initial symmetry: RHOMBOHEDRAL
CELL_REF| Numerically orthorhombic: NO
*******************************************************************************
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** **
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** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
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** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000 - 2020) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
*******************************************************************************
DFT| Spin restricted Kohn-Sham (RKS) calculation RKS
DFT| Multiplicity 1
DFT| Number of spin states 1
DFT| Charge 0
DFT| Self-interaction correction (SIC) NO
DFT| Cutoffs: density 1.000000E-10
DFT| gradient 1.000000E-10
DFT| tau 1.000000E-10
DFT| cutoff_smoothing_range 0.000000E+00
DFT| XC density smoothing NONE
DFT| XC derivatives SPLINE2_SMOOTH
FUNCTIONAL| ROUTINE=NEW
FUNCTIONAL| PBE:
FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
FUNCTIONAL| pp. 3865-3868, (1996){spin unpolarized}
QS| Method: GPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 4
QS| Density cutoff [a.u.]: 140.0
QS| Multi grid cutoff [a.u.]: 1) grid level 140.0
QS| 2) grid level 46.7
QS| 3) grid level 15.6
QS| 4) grid level 5.2
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 20.0
QS| Interaction thresholds: eps_pgf_orb: 1.0E-05
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-12
QS| eps_rho_gspace: 1.0E-10
QS| eps_rho_rspace: 1.0E-10
QS| eps_gvg_rspace: 1.0E-05
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 1.0E-07
ATOMIC KIND INFORMATION
1. Atomic kind: Si Number of atoms: 16
Orbital Basis Set DZVP-MOLOPT-GTH-q4
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 6
Number of Cartesian basis functions: 14
Number of spherical basis functions: 13
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 2.693604 0.024874
1.359614 -0.275696
0.513245 -0.107109
0.326563 0.242920
0.139987 0.078788
0.068212 0.012566
1 2 3s 2.693604 -0.365153
1.359614 1.445800
0.513245 -0.396413
0.326563 -0.233685
0.139987 -0.009926
0.068212 0.115465
1 3 3px 2.693604 -0.025573
1.359614 -0.110996
0.513245 0.067431
0.326563 0.133541
0.139987 0.051922
0.068212 0.011141
1 3 3py 2.693604 -0.025573
1.359614 -0.110996
0.513245 0.067431
0.326563 0.133541
0.139987 0.051922
0.068212 0.011141
1 3 3pz 2.693604 -0.025573
1.359614 -0.110996
0.513245 0.067431
0.326563 0.133541
0.139987 0.051922
0.068212 0.011141
1 4 4px 2.693604 0.153167
1.359614 0.150607
0.513245 -0.216602
0.326563 -0.118497
0.139987 0.049149
0.068212 0.041746
1 4 4py 2.693604 0.153167
1.359614 0.150607
0.513245 -0.216602
0.326563 -0.118497
0.139987 0.049149
0.068212 0.041746
1 4 4pz 2.693604 0.153167
1.359614 0.150607
0.513245 -0.216602
0.326563 -0.118497
0.139987 0.049149
0.068212 0.041746
1 5 4dx2 2.693604 0.360296
1.359614 0.333861
0.513245 0.233394
0.326563 0.057688
0.139987 0.013056
0.068212 0.001834
1 5 4dxy 2.693604 0.624051
1.359614 0.578265
0.513245 0.404251
0.326563 0.099919
0.139987 0.022614
0.068212 0.003177
1 5 4dxz 2.693604 0.624051
1.359614 0.578265
0.513245 0.404251
0.326563 0.099919
0.139987 0.022614
0.068212 0.003177
1 5 4dy2 2.693604 0.360296
1.359614 0.333861
0.513245 0.233394
0.326563 0.057688
0.139987 0.013056
0.068212 0.001834
1 5 4dyz 2.693604 0.624051
1.359614 0.578265
0.513245 0.404251
0.326563 0.099919
0.139987 0.022614
0.068212 0.003177
1 5 4dz2 2.693604 0.360296
1.359614 0.333861
0.513245 0.233394
0.326563 0.057688
0.139987 0.013056
0.068212 0.001834
GTH Potential information for GTH-PBE-q4
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 2.582645
Electronic configuration (s p d ...): 2 2
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.440000 -6.269288
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.435634 8.951742 -2.706271
-2.706271 3.493781
1 0.497942 2.431277
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 1
- Atoms: 16
- Shell sets: 16
- Shells: 80
- Primitive Cartesian functions: 96
- Cartesian basis functions: 224
- Spherical basis functions: 208
Maximum angular momentum of- Orbital basis functions: 2
- Local part of the GTH pseudopotential: 0
- Non-local part of the GTH pseudopotential: 2
MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom
Atom Kind Element X Y Z Z(eff) Mass
1 1 Si 14 -0.000001 0.000000 0.000002 4.0000 28.0855
2 1 Si 14 1.942343 1.121416 0.792954 4.0000 28.0855
3 1 Si 14 3.884999 0.000000 0.000002 4.0000 28.0855
4 1 Si 14 5.827343 1.121416 0.792954 4.0000 28.0855
5 1 Si 14 1.942499 3.364509 0.000002 4.0000 28.0855
6 1 Si 14 3.884843 4.485925 0.792954 4.0000 28.0855
7 1 Si 14 5.827499 3.364509 0.000002 4.0000 28.0855
8 1 Si 14 7.769843 4.485925 0.792954 4.0000 28.0855
9 1 Si 14 1.942499 1.121503 3.172091 4.0000 28.0855
10 1 Si 14 3.884843 2.242919 3.965043 4.0000 28.0855
11 1 Si 14 5.827499 1.121503 3.172091 4.0000 28.0855
12 1 Si 14 7.769843 2.242919 3.965043 4.0000 28.0855
13 1 Si 14 3.884999 4.486012 3.172091 4.0000 28.0855
14 1 Si 14 5.827343 5.607428 3.965043 4.0000 28.0855
15 1 Si 14 7.769999 4.486012 3.172091 4.0000 28.0855
16 1 Si 14 9.712343 5.607428 3.965043 4.0000 28.0855
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 300
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-05
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
added MOs 10 0
--------------------------------------------------------
Mixing method: BROYDEN_MIXING
charge density mixing in g-space
--------------------------------------------------------
Smear method: FERMI_DIRAC
Electronic temperature [K]: 300.0
Electronic temperature [a.u.]: 9.50E-04
Accuracy threshold: 1.00E-10
--------------------------------------------------------
No outer SCF
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 12 processors
PW_GRID| Real space group dimensions 12 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 140.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -40 39 Points: 80
PW_GRID| Bounds 2 -40 39 Points: 80
PW_GRID| Bounds 3 -40 39 Points: 80
PW_GRID| Volume element (a.u.^3) 0.4372E-02 Volume (a.u.^3) 2238.4359
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 42666.7 42720 42640
PW_GRID| G-Rays 533.3 534 533
PW_GRID| Real Space Points 42666.7 44800 38400
PW_GRID| Information for grid number 2
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 12 processors
PW_GRID| Real space group dimensions 12 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 46.7
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -22 22 Points: 45
PW_GRID| Bounds 2 -22 22 Points: 45
PW_GRID| Bounds 3 -22 22 Points: 45
PW_GRID| Volume element (a.u.^3) 0.2456E-01 Volume (a.u.^3) 2238.4359
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 7593.8 7695 7560
PW_GRID| G-Rays 168.8 171 168
PW_GRID| Real Space Points 7593.8 8100 6075
PW_GRID| Information for grid number 3
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 12 processors
PW_GRID| Real space group dimensions 12 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 15.6
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -13 13 Points: 27
PW_GRID| Bounds 2 -13 13 Points: 27
PW_GRID| Bounds 3 -13 13 Points: 27
PW_GRID| Volume element (a.u.^3) 0.1137 Volume (a.u.^3) 2238.4359
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 1640.2 1701 1620
PW_GRID| G-Rays 60.8 63 60
PW_GRID| Real Space Points 1640.2 2187 1458
PW_GRID| Information for grid number 4
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 12 processors
PW_GRID| Real space group dimensions 12 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 5.2
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -7 7 Points: 15
PW_GRID| Bounds 2 -7 7 Points: 15
PW_GRID| Bounds 3 -7 7 Points: 15
PW_GRID| Volume element (a.u.^3) 0.6632 Volume (a.u.^3) 2238.4359
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 281.2 315 255
PW_GRID| G-Rays 18.8 21 17
PW_GRID| Real Space Points 281.2 450 225
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -40 39 Points: 80
RS_GRID| Bounds 2 -40 39 Points: 80
RS_GRID| Bounds 3 -40 39 Points: 80
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -22 22 Points: 45
RS_GRID| Bounds 2 -22 22 Points: 45
RS_GRID| Bounds 3 -22 22 Points: 45
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -13 13 Points: 27
RS_GRID| Bounds 2 -13 13 Points: 27
RS_GRID| Bounds 3 -13 13 Points: 27
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -7 7 Points: 15
RS_GRID| Bounds 2 -7 7 Points: 15
RS_GRID| Bounds 3 -7 7 Points: 15
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
Number of electrons: 64
Number of occupied orbitals: 32
Number of molecular orbitals: 42
Number of orbital functions: 208
Number of independent orbital functions: 208
Extrapolation method: initial_guess
Atomic guess: The first density matrix is obtained in terms of atomic orbitals
and electronic configurations assigned to each atomic kind
Guess for atomic kind: Si
Electronic structure
Total number of core electrons 10.00
Total number of valence electrons 4.00
Total number of electrons 14.00
Multiplicity not specified
S [ 2.00 2.00] 2.00
P [ 6.00] 2.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.445668E-01 -3.664302335713
2 0.121859E-01 -3.665939381244
3 0.436708E-04 -3.666074126300
4 0.166666E-06 -3.666074128220
Energy components [Hartree] Total Energy :: -3.666074128220
Band Energy :: -0.980841103834
Kinetic Energy :: 1.367951206255
Potential Energy :: -5.034025334475
Virial (-V/T) :: 3.679974337868
Core Energy :: -5.667709070418
XC Energy :: -0.980659517413
Coulomb Energy :: 2.982294459610
Total Pseudopotential Energy :: -7.080100425171
Local Pseudopotential Energy :: -7.908969433835
Nonlocal Pseudopotential Energy :: 0.828869008664
Confinement :: 0.444401484983
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.368942 -10.039414
1 1 2.000 -0.121479 -3.305608
Total Electron Density at R=0: 0.000072
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
64 63.898 1.002
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Diag. 0.40E+00 75.1 1.10902655 -63.6967843229 -6.37E+01
2 Broy./Diag. 0.40E+00 81.4 0.03547808 -61.3172582288 2.38E+00
3 Broy./Diag. 0.40E+00 82.0 0.04805275 -61.9310372572 -6.14E-01
4 Broy./Diag. 0.40E+00 81.9 0.00139892 -62.2939323956 -3.63E-01
5 Broy./Diag. 0.40E+00 82.4 0.00185457 -62.2415346593 5.24E-02
6 Broy./Diag. 0.40E+00 82.2 0.00003121 -62.2358127309 5.72E-03
7 Broy./Diag. 0.40E+00 82.3 0.00002592 -62.2397001058 -3.89E-03
8 Broy./Diag. 0.40E+00 83.8 0.00000012 -62.2399974835 -2.97E-04
*** SCF run converged in 8 steps ***
Electronic density on regular grids: -63.9999999999 0.0000000001
Core density on regular grids: 63.9999999887 -0.0000000113
Total charge density on r-space grids: -0.0000000113
Total charge density g-space grids: -0.0000000113
Overlap energy of the core charge distribution: 0.00000000005707
Self energy of the core charge distribution: -164.12787885025639
Core Hamiltonian energy: 35.73118777465833
Hartree energy: 85.60550506082701
Exchange-correlation energy: -19.44881143416866
Electronic entropic energy: -0.00000003466247
Fermi energy: 0.20696631650765
Total energy: -62.23999748354386
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Si 1 4.000000 0.000000
2 Si 1 4.000000 0.000000
3 Si 1 4.000000 0.000000
4 Si 1 4.000000 0.000000
5 Si 1 4.000000 -0.000000
6 Si 1 4.000000 -0.000000
7 Si 1 4.000000 -0.000000
8 Si 1 4.000000 -0.000000
9 Si 1 4.000000 0.000000
10 Si 1 4.000000 0.000000
11 Si 1 4.000000 0.000000
12 Si 1 4.000000 0.000000
13 Si 1 4.000000 -0.000000
14 Si 1 4.000000 -0.000000
15 Si 1 4.000000 -0.000000
16 Si 1 4.000000 -0.000000
# Total charge 64.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Si 1 4.000 4.000 -0.000
2 Si 1 4.000 4.000 -0.000
3 Si 1 4.000 4.000 -0.000
4 Si 1 4.000 4.000 -0.000
5 Si 1 4.000 4.000 0.000
6 Si 1 4.000 4.000 0.000
7 Si 1 4.000 4.000 0.000
8 Si 1 4.000 4.000 0.000
9 Si 1 4.000 4.000 -0.000
10 Si 1 4.000 4.000 -0.000
11 Si 1 4.000 4.000 -0.000
12 Si 1 4.000 4.000 -0.000
13 Si 1 4.000 4.000 -0.000
14 Si 1 4.000 4.000 -0.000
15 Si 1 4.000 4.000 0.000
16 Si 1 4.000 4.000 0.000
Total Charge -0.000
!-----------------------------------------------------------------------------!
*******************************************************************************
** **
** ######## ####### ####### ######## ####### ######## **
** ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ###### ####### ## **
** ## ## ## ## ## ## ## ## **
** ## ####### ####### ## ## ## **
** **
*******************************************************************************
-------------------------------------------------------------------------------
- TDDFPT Initial Guess -
-------------------------------------------------------------------------------
State Occupied -> Virtual Excitation
number orbital orbital energy (eV)
-------------------------------------------------------------------------------
1 38 39 0.58961
2 37 39 0.58962
3 38 40 0.58962
4 37 40 0.58963
5 38 41 0.58963
6 37 41 0.58964
7 36 39 0.58964
8 36 40 0.58965
9 36 41 0.58966
10 35 39 0.59133
11 35 40 0.59134
12 34 39 0.59135
13 35 41 0.59135
14 34 40 0.59136
15 33 39 0.59136
16 34 41 0.59136
17 33 40 0.59137
18 33 41 0.59138
19 38 42 0.59354
20 37 42 0.59354
21 36 42 0.59357
22 35 42 0.59526
23 34 42 0.59527
24 33 42 0.59529
25 32 39 1.41065
26 32 40 1.41066
27 32 41 1.41067
28 31 39 1.41168
29 31 40 1.41169
30 31 41 1.41169
Number of active states: 6460
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- TDDFPT WAVEFUNCTION OPTIMIZATION -
-------------------------------------------------------------------------------
Step Time Convergence Conv. states
-------------------------------------------------------------------------------
State Exc. energy (eV) Convergence (eV)
1 0.6136821 2.4069E-02
2 0.6138841 2.4264E-02
3 0.6139394 2.4318E-02
4 0.6156074 2.5979E-02
5 0.6157010 2.6073E-02
6 0.6175030 2.7868E-02
7 0.6175243 2.7883E-02
8 0.6175595 2.7910E-02
9 0.6881465 9.8490E-02
10 0.6881757 9.6842E-02
11 0.6896497 9.8308E-02
12 0.6896623 9.8314E-02
13 0.6897079 9.8359E-02
14 0.6912221 9.9866E-02
15 0.6912530 9.9892E-02
16 0.6912852 9.9921E-02
17 0.7942120 2.0284E-01
18 0.8111213 2.1974E-01
19 0.8266493 2.3311E-01
20 0.8379427 2.4440E-01
21 1.4745765 8.8101E-01
22 1.4745973 8.7934E-01
23 1.4751077 8.7983E-01
24 1.5401818 9.4490E-01
25 1.6441764 2.3352E-01
26 1.7865090 3.7585E-01
27 2.1211317 7.1046E-01
28 2.1244119 7.1273E-01
29 2.1244330 7.1275E-01
30 2.1244549 7.1276E-01
1 1062.0 3.4724E-02 0
State Exc. energy (eV) Convergence (eV)
1 0.6084514 -5.2307E-03
2 0.6084961 -5.3880E-03
3 0.6085653 -5.3741E-03
4 0.6100958 -5.5116E-03
5 0.6101733 -5.5277E-03
6 0.6123004 -5.2027E-03
7 0.6123151 -5.2092E-03
8 0.6123159 -5.2436E-03
9 0.6647630 -2.3383E-02
10 0.6647859 -2.3390E-02
11 0.6662642 -2.3385E-02
12 0.6662719 -2.3390E-02
13 0.6663162 -2.3392E-02
14 0.6678752 -2.3347E-02
15 0.6679007 -2.3352E-02
16 0.6679286 -2.3357E-02
17 0.7398335 -5.4378E-02
18 0.7424049 -6.8716E-02
19 0.7429245 -8.3725E-02
20 0.7430642 -9.4878E-02
21 1.1557385 -3.1884E-01
22 1.1582874 -3.1631E-01
23 1.1583041 -3.1680E-01
24 1.1583477 -3.8183E-01
25 1.4588716 -1.8530E-01
26 1.4589075 -3.2760E-01
27 1.4593509 -6.6178E-01
28 1.4691034 -6.5531E-01
29 1.4880932 -6.3634E-01
30 1.6024610 -5.2199E-01
2 1129.7 2.4320E-02 0
State Exc. energy (eV) Convergence (eV)
1 0.6084205 -3.0905E-05
2 0.6084812 -1.4896E-05
3 0.6085435 -2.1812E-05
4 0.6100621 -3.3734E-05
5 0.6101398 -3.3448E-05
6 0.6122859 -1.4454E-05
7 0.6122970 -1.8097E-05
8 0.6123042 -1.1734E-05
9 0.6646973 -6.5672E-05
10 0.6647199 -6.6006E-05
11 0.6661991 -6.5104E-05
12 0.6662068 -6.5112E-05
13 0.6662512 -6.5042E-05
14 0.6678097 -6.5523E-05
15 0.6678351 -6.5586E-05
16 0.6678630 -6.5689E-05
17 0.7378468 -1.9867E-03
18 0.7382285 -4.1764E-03
19 0.7383773 -4.5472E-03
20 0.7384573 -4.6070E-03
21 1.1089716 -4.6767E-02
22 1.1112189 -4.7068E-02
23 1.1112339 -4.7070E-02
24 1.1112694 -4.7078E-02
25 1.4587610 -1.1060E-04
26 1.4587823 -1.2518E-04
27 1.4588096 -5.4137E-04
28 1.4600582 -9.0451E-03
29 1.4606429 -2.7450E-02
30 1.5979732 -4.4878E-03
3 1185.0 1.7301E-03 0
State Exc. energy (eV) Convergence (eV)
1 0.6084189 -1.6636E-06
2 0.6084801 -1.0613E-06
3 0.6085424 -1.1283E-06
4 0.6100602 -1.8695E-06
5 0.6101379 -1.9239E-06
6 0.6122851 -8.3114E-07
7 0.6122960 -9.7558E-07
8 0.6123034 -7.9774E-07
9 0.6646957 -1.6019E-06
10 0.6647184 -1.5288E-06
11 0.6661975 -1.6009E-06
12 0.6662052 -1.6261E-06
13 0.6662496 -1.6480E-06
14 0.6678082 -1.4616E-06
15 0.6678337 -1.4488E-06
16 0.6678615 -1.4314E-06
17 0.7375648 -2.8203E-04
18 0.7382197 -8.8610E-06
19 0.7382915 -8.5793E-05
20 0.7384043 -5.2908E-05
21 1.1085943 -3.7726E-04
22 1.1108422 -3.7676E-04
23 1.1108566 -3.7733E-04
24 1.1108917 -3.7765E-04
25 1.4587088 -5.2192E-05
26 1.4587565 -2.5777E-05
27 1.4588064 -3.2085E-06
28 1.4600196 -3.8636E-05
29 1.4600262 -6.1670E-04
30 1.4622281 -1.3575E-01
4 1246.0 4.9885E-03 18
State Exc. energy (eV) Convergence (eV)
1 0.6084180 -8.1614E-07
2 0.6084798 -2.9009E-07
3 0.6085418 -6.2175E-07
4 0.6100600 -2.4498E-07
5 0.6101376 -2.7860E-07
6 0.6122848 -2.5948E-07
7 0.6122957 -3.3096E-07
8 0.6123031 -3.1533E-07
9 0.6646950 -6.6079E-07
10 0.6647177 -6.4988E-07
11 0.6661969 -5.6347E-07
12 0.6662047 -5.3285E-07
13 0.6662489 -6.3879E-07
14 0.6678076 -6.1910E-07
15 0.6678330 -6.6210E-07
16 0.6678609 -6.7259E-07
17 0.7375647 -1.0394E-07
18 0.7382193 -3.5057E-07
19 0.7382914 -1.2384E-07
20 0.7384041 -2.3196E-07
21 1.1085923 -2.0836E-06
22 1.1108399 -2.2532E-06
23 1.1108543 -2.2187E-06
24 1.1108895 -2.2030E-06
25 1.4587088 -2.3518E-08
26 1.4587565 -3.6135E-08
27 1.4587985 -7.8663E-06
28 1.4600194 -1.5833E-07
29 1.4600261 -6.0397E-08
30 1.4601178 -2.1102E-03
5 1300.7 7.7550E-05 29
State Exc. energy (eV) Convergence (eV)
1 0.6084180 -5.8273E-08
2 0.6084796 -2.0653E-07
3 0.6085416 -1.7219E-07
4 0.6100593 -6.4658E-07
5 0.6101370 -6.4092E-07
6 0.6122847 -8.1195E-08
7 0.6122956 -1.1714E-07
8 0.6123030 -1.3086E-07
9 0.6646950 -9.0198E-09
10 0.6647177 -3.7831E-08
11 0.6661967 -2.0708E-07
12 0.6662045 -2.1978E-07
13 0.6662488 -9.0978E-08
14 0.6678075 -8.9896E-08
15 0.6678330 -4.2732E-08
16 0.6678608 -4.4573E-08
17 0.7375638 -8.4790E-07
18 0.7382187 -6.0770E-07
19 0.7382904 -9.2397E-07
20 0.7384022 -1.8624E-06
21 1.1085913 -9.4532E-07
22 1.1108388 -1.1593E-06
23 1.1108532 -1.1357E-06
24 1.1108884 -1.0903E-06
25 1.4587087 -1.9918E-08
26 1.4587565 -1.4272E-08
27 1.4587979 -6.4123E-07
28 1.4600194 -3.6937E-08
29 1.4600260 -8.4687E-08
30 1.4600565 -6.1286E-05
6 1347.7 2.2522E-06 29
State Exc. energy (eV) Convergence (eV)
1 0.6084180 -6.5542E-09
2 0.6084796 -3.4899E-08
3 0.6085416 -2.1797E-08
4 0.6100593 -2.9787E-08
5 0.6101370 -2.6565E-08
6 0.6122847 -9.0382E-08
7 0.6122956 -2.8185E-08
8 0.6123029 -4.8254E-08
9 0.6646950 -2.0450E-08
10 0.6647177 -2.5656E-08
11 0.6661967 -4.4051E-09
12 0.6662044 -1.0658E-08
13 0.6662488 -1.5876E-08
14 0.6678075 -6.5080E-09
15 0.6678330 -6.9581E-09
16 0.6678608 -7.3364E-09
17 0.7375634 -3.7146E-07
18 0.7382176 -1.1003E-06
19 0.7382900 -4.3027E-07
20 0.7384011 -1.1668E-06
21 1.1085892 -2.0741E-06
22 1.1108366 -2.1921E-06
23 1.1108515 -1.7111E-06
24 1.1108864 -2.0753E-06
25 1.4587087 -1.8450E-08
26 1.4587564 -1.7982E-08
27 1.4587978 -7.7114E-09
28 1.4600194 -3.8412E-08
29 1.4600260 -2.9317E-08
30 1.4600561 -4.6752E-07
7 775.8 8.0560E-08 30
------------------------- Restart Davidson iterations -------------------------
State Exc. energy (eV) Convergence (eV)
1 0.6084180 1.1329E-14
2 0.6084796 3.7735E-13
3 0.6085416 7.7887E-14
4 0.6100593 -3.1721E-13
5 0.6101370 -1.4737E-13
6 0.6122847 9.2331E-14
7 0.6122956 -3.4790E-13
8 0.6123029 4.1540E-14
9 0.6646950 -2.1714E-15
10 0.6647177 8.1191E-15
11 0.6661967 4.6827E-14
12 0.6662044 2.3413E-14
13 0.6662488 1.1612E-14
14 0.6678075 9.2237E-14
15 0.6678330 2.2658E-15
16 0.6678608 3.7763E-15
17 0.7375634 -1.4199E-13
18 0.7382176 1.8666E-12
19 0.7382900 4.7959E-14
20 0.7384011 -4.1445E-14
21 1.1085892 -3.8896E-14
22 1.1108366 2.2979E-13
23 1.1108515 2.0373E-13
24 1.1108864 1.5332E-13
25 1.4587087 3.9463E-14
26 1.4587564 1.1631E-13
27 1.4587978 1.9826E-14
28 1.4600194 1.6182E-13
29 1.4600260 -2.2658E-15
30 1.4600561 -3.8519E-14
8 710.9 6.8598E-14 30
-------------------------------------------------------------------------------
- TDDFPT run converged in 8 iteration(s)
-------------------------------------------------------------------------------
R-TDDFPT states of multiplicity 1
State Excitation Transition dipole (a.u.) Oscillator
number energy (eV) x y z strength (a.u.)
------------------------------------------------------------------------
TDDFPT| 1 0.60842 2.0334E-06 -8.8662E-06 -3.0945E-06 1.37611E-12
TDDFPT| 2 0.60848 7.9650E-06 2.7328E-05 1.4583E-05 1.52497E-11
TDDFPT| 3 0.60854 5.6625E-06 1.0834E-05 4.3963E-06 2.51600E-12
TDDFPT| 4 0.61006 -3.3231E-06 -8.1517E-06 -4.3747E-06 1.44428E-12
TDDFPT| 5 0.61014 1.5072E-07 -1.7551E-06 1.1491E-07 4.65806E-14
TDDFPT| 6 0.61228 6.4339E-06 8.4296E-06 -9.4513E-07 1.70030E-12
TDDFPT| 7 0.61230 2.8305E-06 -2.2549E-05 -9.1434E-06 9.00131E-12
TDDFPT| 8 0.61230 -6.7054E-06 -3.6552E-06 9.8959E-07 8.89601E-13
TDDFPT| 9 0.66470 -9.8488E-07 -3.2620E-06 -1.0342E-06 2.06498E-13
TDDFPT| 10 0.66472 4.5432E-07 -3.1161E-06 2.4551E-07 1.62471E-13
TDDFPT| 11 0.66620 4.1303E-09 -5.2851E-07 3.8829E-07 7.02011E-15
TDDFPT| 12 0.66620 5.8167E-07 2.4933E-07 -7.5084E-07 1.57386E-14
TDDFPT| 13 0.66625 -1.0156E-07 -4.6463E-08 1.9243E-07 8.08023E-16
TDDFPT| 14 0.66781 -4.7120E-07 4.1032E-08 -2.8264E-07 4.96717E-15
TDDFPT| 15 0.66783 6.4651E-07 -7.8238E-07 -5.9445E-07 2.26359E-14
TDDFPT| 16 0.66786 -2.5479E-07 1.7745E-07 -1.4500E-07 1.92148E-15
TDDFPT| 17 0.73756 -1.5991E-06 3.1339E-06 1.4254E-05 3.89502E-12
TDDFPT| 18 0.73822 1.0281E-05 -9.1280E-07 -2.5407E-06 2.04361E-12
TDDFPT| 19 0.73829 8.0653E-06 2.4426E-05 -1.6693E-05 1.70087E-11
TDDFPT| 20 0.73840 5.9314E-06 1.5259E-07 3.6312E-05 2.44906E-11
TDDFPT| 21 1.10859 -1.4682E-06 2.9781E-06 -2.8857E-07 3.01693E-13
TDDFPT| 22 1.11084 5.2523E-06 7.7295E-06 5.2361E-06 3.12289E-12
TDDFPT| 23 1.11085 9.9084E-06 -4.5812E-06 -1.0282E-05 6.12049E-12
TDDFPT| 24 1.11089 -4.8035E-06 6.1493E-06 2.6631E-06 1.85015E-12
TDDFPT| 25 1.45871 4.7857E-06 6.6077E-06 6.5917E-06 3.93168E-12
TDDFPT| 26 1.45876 8.4910E-06 2.9207E-06 -1.8034E-06 2.99778E-12
TDDFPT| 27 1.45880 1.0256E-06 -3.8750E-06 -3.2910E-07 5.78131E-13
TDDFPT| 28 1.46002 -5.3198E-06 -7.6916E-06 -2.1052E-05 1.89809E-11
TDDFPT| 29 1.46003 7.2454E-06 -1.4570E-05 -4.2603E-06 1.01200E-11
TDDFPT| 30 1.46006 -5.1653E-06 -2.1845E-05 -5.5054E-06 1.91080E-11
TDDFPT : CheckSum = 0.188901E+00
-------------------------------------------------------------------------------
- Excitation analysis -
-------------------------------------------------------------------------------
State Occupied Virtual Excitation
number orbital orbital amplitude
-------------------------------------------------------------------------------
1 0.60842 eV
37 41 0.706807
38 40 0.706648
2 0.60848 eV
37 39 0.709964
36 40 -0.703449
3 0.60854 eV
38 39 -0.710088
36 41 -0.703320
4 0.61006 eV
34 40 -0.806371
33 41 0.511620
35 39 -0.294857
5 0.61014 eV
35 39 0.761066
33 41 0.635666
34 40 0.125021
6 0.61228 eV
34 42 0.804041
36 41 0.425383
38 39 -0.414101
7 0.61230 eV
33 42 -0.804150
36 40 -0.425054
37 39 -0.414227
8 0.61230 eV
35 42 -0.804348
38 40 -0.419667
37 41 0.419304
9 0.66470 eV
37 40 0.815440
38 41 0.417762
36 39 -0.397593
10 0.66472 eV
36 39 -0.711985
38 41 -0.700348
11 0.66620 eV
35 41 0.711769
33 39 0.700582
12 0.66620 eV
35 40 -0.718380
34 39 -0.693453
13 0.66625 eV
33 40 0.712186
34 41 -0.700144
14 0.66781 eV
37 42 0.814070
33 39 0.418647
35 41 -0.399462
15 0.66783 eV
38 42 -0.813769
34 39 0.430288
35 40 -0.387527
16 0.66786 eV
36 42 0.814070
34 41 0.419361
33 40 0.398713
17 0.73756 eV
33 41 0.572574
34 40 0.572538
35 39 -0.572280
32 42 0.112190
18 0.73822 eV
35 42 -0.588754
37 41 -0.564155
38 40 0.564084
31 39 0.102884
19 0.73829 eV
33 42 -0.588985
36 40 0.564042
37 39 0.563929
30 41 0.100912
20 0.73840 eV
34 42 0.589134
36 41 -0.563952
38 39 0.563869
30 40 0.078548
31 40 -0.071193
21 1.10859 eV
36 39 0.540098
38 41 -0.540085
37 40 0.540026
36 52 -0.194500
38 54 0.194494
37 53 0.194446
22 1.11084 eV
37 42 0.541982
33 39 -0.539017
35 41 0.538929
33 49 -0.169178
35 48 0.167884
37 51 0.147893
37 50 -0.126912
35 54 0.098368
33 52 -0.096238
23 1.11085 eV
38 42 0.541992
34 39 0.539065
35 40 -0.538879
38 51 -0.183680
34 49 -0.168126
35 47 0.167603
35 53 0.099006
34 52 0.098108
38 50 -0.064708
24 1.11089 eV
36 42 -0.541982
34 41 0.539044
33 40 0.538947
36 50 -0.191361
33 47 0.169695
34 48 -0.169402
34 54 0.095984
33 53 -0.095441
25 1.45871 eV
32 40 -0.943411
31 40 0.231029
30 40 -0.229622
26 1.45876 eV
32 41 0.946434
30 41 -0.288920
31 41 -0.130039
27 1.45880 eV
32 39 0.934587
31 39 0.338730
30 39 0.089042
28 1.46002 eV
31 40 -0.735745
30 40 -0.674176
29 1.46003 eV
31 41 0.942743
30 41 -0.326239
30 1.46006 eV
30 39 0.975992
31 39 -0.207904
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- Natural Orbital analysis -
-------------------------------------------------------------------------------
STATE NR. 1 0.60842 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.49970 Sum Eigv: 0.49970
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.49947 Sum Eigv: 0.99917
STATE NR. 2 0.60848 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.50417 Sum Eigv: 0.50417
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.49496 Sum Eigv: 0.99913
STATE NR. 3 0.60854 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.50434 Sum Eigv: 0.50434
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.49478 Sum Eigv: 0.99912
STATE NR. 4 0.61006 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.65030 Sum Eigv: 0.65030
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.26196 Sum Eigv: 0.91226
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.08721 Sum Eigv: 0.99947
STATE NR. 5 0.61014 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.57931 Sum Eigv: 0.57931
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.40423 Sum Eigv: 0.98354
STATE NR. 6 0.61228 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.64654 Sum Eigv: 0.64654
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.18120 Sum Eigv: 0.82774
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.17173 Sum Eigv: 0.99947
STATE NR. 7 0.61230 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.64671 Sum Eigv: 0.64671
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.18092 Sum Eigv: 0.82763
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.17183 Sum Eigv: 0.99947
STATE NR. 8 0.61230 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.64703 Sum Eigv: 0.64703
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.17637 Sum Eigv: 0.82340
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.17606 Sum Eigv: 0.99946
STATE NR. 9 0.66470 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.66568 Sum Eigv: 0.66568
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.17495 Sum Eigv: 0.84063
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.15849 Sum Eigv: 0.99913
STATE NR. 10 0.66472 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.50756 Sum Eigv: 0.50756
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.49112 Sum Eigv: 0.99868
STATE NR. 11 0.66620 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.50725 Sum Eigv: 0.50725
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.49144 Sum Eigv: 0.99869
STATE NR. 12 0.66620 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.51671 Sum Eigv: 0.51671
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.48150 Sum Eigv: 0.99821
STATE NR. 13 0.66625 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.50785 Sum Eigv: 0.50785
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.49083 Sum Eigv: 0.99867
STATE NR. 14 0.66781 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.66344 Sum Eigv: 0.66344
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.17570 Sum Eigv: 0.83914
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.15999 Sum Eigv: 0.99913
STATE NR. 15 0.66783 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.66295 Sum Eigv: 0.66295
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.18559 Sum Eigv: 0.84853
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.15059 Sum Eigv: 0.99913
STATE NR. 16 0.66786 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.66344 Sum Eigv: 0.66344
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.17630 Sum Eigv: 0.83973
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.15939 Sum Eigv: 0.99913
STATE NR. 17 0.73756 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.32808 Sum Eigv: 0.32808
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.32804 Sum Eigv: 0.65612
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.32775 Sum Eigv: 0.98387
STATE NR. 18 0.73822 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.34687 Sum Eigv: 0.34687
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.31851 Sum Eigv: 0.66539
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.31843 Sum Eigv: 0.98382
STATE NR. 19 0.73829 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.34716 Sum Eigv: 0.34716
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.31840 Sum Eigv: 0.66556
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.31827 Sum Eigv: 0.98383
STATE NR. 20 0.73840 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.34734 Sum Eigv: 0.34734
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.31829 Sum Eigv: 0.66563
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.31820 Sum Eigv: 0.98383
STATE NR. 21 1.10859 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.33122 Sum Eigv: 0.33122
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.33121 Sum Eigv: 0.66243
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.33113 Sum Eigv: 0.99356
STATE NR. 22 1.11084 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.33343 Sum Eigv: 0.33343
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.33012 Sum Eigv: 0.66354
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.33000 Sum Eigv: 0.99355
STATE NR. 23 1.11085 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.33338 Sum Eigv: 0.33338
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.33018 Sum Eigv: 0.66356
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.32998 Sum Eigv: 0.99355
STATE NR. 24 1.11089 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.33335 Sum Eigv: 0.33335
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.33016 Sum Eigv: 0.66351
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.33005 Sum Eigv: 0.99356
STATE NR. 25 1.45871 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.99639 Sum Eigv: 0.99639
STATE NR. 26 1.45876 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.99639 Sum Eigv: 0.99639
STATE NR. 27 1.45880 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.99638 Sum Eigv: 0.99638
STATE NR. 28 1.46002 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.99636 Sum Eigv: 0.99636
STATE NR. 29 1.46003 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.99636 Sum Eigv: 0.99636
STATE NR. 30 1.46006 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.99636 Sum Eigv: 0.99636
-------------------------------------------------------------------------------
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -62.240119392945111
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 13 x 10 x 13 1730560 0.0% 100.0% 0.0%
flops 91 x 26 x 6 3974880 0.0% 100.0% 0.0%
flops 13 x 13 x 10 4137120 0.0% 100.0% 0.0%
flops 117 x 26 x 6 5110560 0.0% 100.0% 0.0%
flops 91 x 39 x 6 11924640 0.0% 100.0% 0.0%
flops 13 x 13 x 32 13238784 0.0% 100.0% 0.0%
flops 117 x 39 x 6 15331680 0.0% 100.0% 0.0%
flops 13 x 1 x 13 16094208 0.0% 100.0% 0.0%
flops 91 x 26 x 32 21199360 0.0% 100.0% 0.0%
flops 117 x 26 x 32 27256320 0.0% 100.0% 0.0%
flops 91 x 39 x 32 63598080 0.0% 100.0% 0.0%
flops 117 x 39 x 32 81768960 0.0% 100.0% 0.0%
flops 13 x 6 x 13 536819712 0.0% 100.0% 0.0%
flops 13 x 32 x 13 2890727424 0.0% 100.0% 0.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 3.692912E+09 0.0% 100.0% 0.0%
flops max/rank 1.648563E+09 0.0% 100.0% 0.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 584224 0.0% 100.0% 0.0%
number of processed stacks 29088 0.0% 100.0% 0.0%
average stack size 0.0 20.1 0.0
marketing flops 3.705104E+09
-------------------------------------------------------------------------------
# multiplications 1301
max memory usage/rank 387.837952E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 124896
MPI messages size (bytes):
total size 2.211361E+09
min size 0.000000E+00
max size 36.504000E+03
average size 17.705615E+03
MPI breakdown and total messages size (bytes):
size <= 128 35452 0
128 < size <= 8192 10797 30286256
8192 < size <= 32768 54207 1288888848
32768 < size <= 131072 24440 892157760
131072 < size <= 4194304 0 0
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
*** WARNING in dbcsr_mm.F:294 :: Using a non-square number of MPI ranks ***
*** might lead to poor performance. Used ranks: 12 Suggested: 9 25 ***
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 15 12.
MP_Allreduce 4127 8.
MP_Alltoall 34799 6449.
MP_ISend 31224 6173.
MP_IRecv 31066 6310.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- GRID STATISTICS -
- -
-------------------------------------------------------------------------------
LP KERNEL BACKEND COUNT PERCENT
4 collocate general REF 7280000 50.10%
4 integrate general REF 7221760 49.70%
5 integrate general REF 29120 0.20%
0 collocate general REF 32 0.00%
0 integrate general REF 16 0.00%
1 integrate general REF 16 0.00%
-------------------------------------------------------------------------------
MEMORY| Estimated peak process memory [MiB] 371
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 17936 cutoff [a.u.] 140.00
count for grid 2: 18208 cutoff [a.u.] 46.67
count for grid 3: 24096 cutoff [a.u.] 15.56
count for grid 4: 13520 cutoff [a.u.] 5.19
total gridlevel count : 73760
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 269 684366.
MP_Allreduce 26673 42.
MP_Sync 51
MP_Alltoall 2503 1248961.
MP_SendRecv 2994 51200.
MP_ISendRecv 22000 111569.
MP_Wait 22414
MP_comm_split 47
MP_IRecv 414 10.
MP_Recv 155 11648.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- R E F E R E N C E S -
- -
-------------------------------------------------------------------------------
CP2K version 8.1, the CP2K developers group (2020).
CP2K is freely available from https://www.cp2k.org/ .
Kuehne,Thomas D.; Iannuzzi,Marcella; Del Ben,Mauro;
Rybkin,Vladimir V.; Seewald,Patrick; Stein,Frederick; Laino,Teodoro;
Khaliullin,Rustam Z.; Schuett,Ole; Schiffmann,Florian; Golze,Dorothea;
Wilhelm,Jan; Chulkov,Sergey; Bani-Hashemian,Mohammad Hossein;
Weber,Valery; Borstnik,Urban; Taillefumier,Mathieu;
Jakobovits,Alice Shoshana; Lazzaro,Alfio; Pabst,Hans; Mueller,Tiziano;
Schade,Robert; Guidon,Manuel; Andermatt,Samuel; Holmberg,Nico;
Schenter,Gregory K.; Hehn,Anna; Bussy,Augustin; Belleflamme,Fabian;
Tabacchi,Gloria; Gloess,Andreas; Lass,Michael; Bethune,Iain;
Mundy,Christopher J.; Plessl,Christian; Watkins,Matt;
VandeVondele,Joost; Krack,Matthias; Hutter,Juerg.
The Journal of Chemical Physics, 152 (19), (2020).
CP2K: An electronic structure and molecular dynamics software package -
Quickstep: Efficient and accurate electronic structure calculations.
https://doi.org/10.1063/5.0007045
Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost.
Electronic Structure Calculations on Graphics Processing Units, John
Wiley & Sons, Ltd, 173-190 (2016).
GPU-Accelerated Sparse Matrix-Matrix Multiplication for
Linear Scaling Density Functional Theory.
https://doi.org/10.1002/9781118670712.ch8
Borstnik, U; VandeVondele, J; Weber, V; Hutter, J.
PARALLEL COMPUTING, 40 (5-6), 47-58 (2014).
Sparse matrix multiplication: The distributed block-compressed sparse
row library.
https://doi.org/10.1016/j.parco.2014.03.012
Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J.
WIREs Comput Mol Sci., 4 (1), 15-25 (2014).
CP2K: atomistic simulations of condensed matter systems.
https://doi.org/10.1002/wcms.1159
VandeVondele, J; Hutter, J.
JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007).
Gaussian basis sets for accurate calculations on molecular systems in
gas and condensed phases.
https://doi.org/10.1063/1.2770708
Krack, M.
THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005).
Pseudopotentials for H to Kr optimized for gradient-corrected
exchange-correlation functionals.
https://doi.org/10.1007/s00214-005-0655-y
VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005).
QUICKSTEP: Fast and accurate density functional calculations using a
mixed Gaussian and plane waves approach.
https://doi.org/10.1016/j.cpc.2004.12.014
Frigo, M; Johnson, SG.
PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).
The design and implementation of FFTW3.
https://doi.org/10.1109/JPROC.2004.840301
Iannuzzi, M; Chassaing, T; Wallman, T; Hutter, J.
CHIMIA, 59 (7-8), 499-503 (2005).
Ground and excited state density functional calculations with the
Gaussian and augmented-plane-wave method.
https://doi.org/10.2533/000942905777676164
Martin,Richard L..
The Journal of Chemical Physics, 118 (11), 4775-4777 (2003).
Natural transition orbitals.
https://doi.org/10.1063/1.1558471
Hartwigsen, C; Goedecker, S; Hutter, J.
PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998).
Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
https://doi.org/10.1103/PhysRevB.58.3641
Lippert, G; Hutter, J; Parrinello, M.
MOLECULAR PHYSICS, 92 (3), 477-487 (1997).
A hybrid Gaussian and plane wave density functional scheme.
https://doi.org/10.1080/002689797170220
Perdew, JP; Burke, K; Ernzerhof, M.
PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996).
Generalized gradient approximation made simple.
https://doi.org/10.1103/PhysRevLett.77.3865
Goedecker, S; Teter, M; Hutter, J.
PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996).
Separable dual-space Gaussian pseudopotentials.
https://doi.org/10.1103/PhysRevB.54.1703
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 1.19 1.29 12583.13 12583.21
qs_forces 1 2.0 0.00 0.00 12525.70 12525.92
qs_energies 1 3.0 0.00 0.00 12512.86 12512.98
qs_energies_properties 1 4.0 0.00 0.00 11837.08 11837.15
tddfpt 1 5.0 0.00 0.00 11837.08 11837.15
tddfpt_davidson_solver 2 6.0 0.01 0.05 9051.96 9052.05
tddfpt_compute_Aop_evects 8 7.0 0.00 0.00 5645.22 5645.61
cp_dbcsr_sm_fm_multiply 1222 8.3 0.04 0.11 4998.99 5285.51
dbcsr_complete_redistribute 3536 10.1 0.13 0.17 4301.69 4567.21
fhxc_kernel 8 8.0 0.01 0.05 4563.93 4564.32
copy_dbcsr_to_fm 1489 9.0 0.02 0.02 3255.51 3306.87
tddfpt_print_nto_analysis 1 6.0 0.01 0.01 2471.68 2471.77
tddfpt_orthonormalize_psi1_psi 9 6.9 0.03 0.03 2260.80 2261.28
copy_fm_to_dbcsr 2047 9.1 0.02 0.06 1866.27 2099.86
mp_alltoall_d11v 15075 11.3 1555.88 1648.22 1555.88 1648.22
qs_rho_update_rho 250 8.9 0.00 0.00 1629.61 1634.50
calculate_rho_elec 250 9.9 0.07 0.15 1629.61 1634.50
integrate_v_rspace 249 9.0 0.04 0.09 1228.71 1549.20
mp_alltoall_i11v 12097 11.1 1364.37 1365.52 1364.37 1365.52
mp_waitall_1 84448 14.2 1096.67 1355.72 1096.67 1355.72
mp_sum_dv 23653 9.0 1313.86 1336.06 1313.86 1336.06
project_vector 186 7.0 0.00 0.00 1270.34 1280.44
cp_fm_trace_a1b1t1 23085 8.0 0.07 0.07 1259.18 1271.25
mp_alltoall_i22 5025 11.0 881.98 1256.07 881.98 1256.07
cp_fm_syevd 47 7.4 0.00 0.00 1251.59 1252.72
cp_fm_redistribute_end 47 8.4 777.18 1139.49 778.76 1139.53
rs_pw_transfer 2000 11.4 0.04 0.10 828.21 1128.97
density_rs2pw 250 10.9 0.03 0.18 834.58 1125.49
grid_collocate_task_list 250 10.9 778.98 1104.73 778.98 1104.73
grid_integrate_task_list 249 10.0 763.90 1083.47 763.90 1083.47
tddfpt_apply_energy_diff 8 8.0 0.00 0.00 1081.30 1081.41
cp_fm_syevd_base 47 8.4 357.29 1073.73 357.29 1073.73
dbcsr_multiply_generic 1301 10.1 0.04 0.04 995.88 1041.03
mp_cart_sub 2980 11.0 995.25 995.60 995.25 995.60
cp_dbcsr_sm_fm_multiply_core 1222 9.3 0.00 0.00 914.74 957.25
dbcsr_desymmetrize_deep 1489 10.0 0.02 0.03 819.90 876.36
tddfpt_compute_residual_vects 6 7.0 0.00 0.00 809.37 809.68
cp_gemm 1800 8.2 0.00 0.00 644.40 677.53
cp_gemm_fm_gemm 1800 9.2 0.00 0.00 644.40 677.53
cp_fm_gemm 1800 10.2 644.40 677.53 644.40 677.53
scf_env_do_scf 1 4.0 0.00 0.00 658.76 658.89
scf_env_do_scf_inner_loop 8 5.0 0.00 0.00 658.76 658.89
rs_pw_transfer_RS2PW_140 252 12.8 1.93 5.46 361.30 643.47
eigensolver 9 7.1 0.00 0.00 578.94 579.49
hybrid_alltoall_any 4091 13.0 0.03 0.03 483.28 575.59
qs_scf_new_mos 8 6.0 0.00 0.00 558.33 567.32
pw_transfer 3001 11.3 0.11 0.12 524.13 548.60
fft_wrap_pw1pw2 2503 12.3 0.01 0.01 523.97 548.44
fft3d_ps 2503 14.3 0.73 0.76 523.53 548.00
mp_alltoall_z22v 2503 16.3 522.65 547.09 522.65 547.09
potential_pw2rs 249 10.0 0.01 0.02 464.78 468.33
make_m2s 2602 11.1 0.02 0.02 407.65 425.20
make_images 2602 12.1 0.05 0.05 407.62 425.17
mp_cart_create 1494 11.0 324.67 414.42 324.67 414.42
mp_sum_l 4410 10.4 297.46 342.44 297.46 342.44
make_images_sizes 2602 13.1 0.00 0.00 291.78 328.22
mp_alltoall_i44 2602 14.1 291.77 328.22 291.77 328.22
multiply_cannon 1301 11.1 0.07 0.08 295.82 328.18
yz_to_x 1250 15.7 0.05 0.06 270.11 295.97
tddfpt_compute_ritz_vects 8 7.0 0.15 0.25 291.28 291.82
x_to_yz 1253 15.0 0.08 0.09 252.67 257.29
-------------------------------------------------------------------------------
The number of warnings for this run is : 1
-------------------------------------------------------------------------------
**** **** ****** ** PROGRAM ENDED AT 2021-03-12 05:45:42.709
***** ** *** *** ** PROGRAM RAN ON
** **** ****** PROGRAM RAN BY
***** ** ** ** ** PROGRAM PROCESS ID 5792
**** ** ******* ** PROGRAM STOPPED IN
-------------- next part --------------
&GLOBAL
PROJECT Silicon_BS_MOLOPT
RUN_TYPE ENERGY_FORCE
PRINT_LEVEL MEDIUM
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&SUBSYS
&KIND Si
ELEMENT Si
BASIS_SET DZVP-MOLOPT-GTH-q4
POTENTIAL GTH-PBE-q4
&END KIND
&CELL
ABC 3.885 3.885 3.885
ALPHA_BETA_GAMMA 60.00000000 60.00000000 60.00000000
SYMMETRY RHOMBOHEDRAL
PERIODIC XYZ
&END CELL
&COORD
Si -0.0000007926 0.0000003206 0.0000018588
Si 1.9423432896 1.1214161297 0.7929537483
&END COORD
&END SUBSYS
&DFT
BASIS_SET_FILE_NAME ./BASIS_MOLOPT
POTENTIAL_FILE_NAME ./POTENTIAL
&POISSON
PERIODIC XYZ !default
&END POISSON
&QS
EXTRAPOLATION USE_GUESS !required for K-Point sampling
EPS_DEFAULT 1.0E-10 !default
&END QS
&MGRID
NGRIDS 4 !default
CUTOFF 280 !default
REL_CUTOFF 40 !default
&END MGRID
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&SCF
SCF_GUESS ATOMIC !default
EPS_SCF 1.0E-5 !default
MAX_SCF 300
ADDED_MOS 10
&DIAGONALIZATION ON
ALGORITHM STANDARD !default
&END DIAGONALIZATION
&MIXING T
METHOD BROYDEN_MIXING
ALPHA 0.4 !default
NBROYDEN 4 !default
&END MIXING
&SMEAR ON
METHOD FERMI_DIRAC
ELECTRONIC_TEMPERATURE [K] 300
&END SMEAR
&END SCF
&KPOINTS
SCHEME MONKHORST-PACK 3 3 3
WAVEFUNCTIONS COMPLEX !default
SYMMETRY .FALSE. !default
FULL_GRID .FALSE. !default
PARALLEL_GROUP_SIZE -1 !default
&END KPOINTS
&PRINT
&BAND_STRUCTURE
ADDED_MOS 2
FILE_NAME Silicon_BS_MOLOPT.bs
&KPOINT_SET
UNITS B_VECTOR
SPECIAL_POINT L 0.5 0.5 0.5
SPECIAL_POINT GAMMA 0.0 0.0 0.0
SPECIAL_POINT X 0.5 0.0 0.5
SPECIAL_POINT W 0.5 0.25 0.75
SPECIAL_POINT U 0.625 0.25 0.625
SPECIAL_POINT L 0.5 0.5 0.5
SPECIAL_POINT W 0.5 0.25 0.75
SPECIAL_POINT X 0.5 0.0 0.5
SPECIAL_POINT U 0.625 0.25 0.625
SPECIAL_POINT GAMMA 0.0 0.0 0.0
NPOINTS 100
&END KPOINT_SET
&END BAND_STRUCTURE
&END PRINT
&END DFT
&END FORCE_EVAL
-------------- next part --------------
DBCSR| CPU Multiplication driver XSMM
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Multiplicative factor virtual images 1
DBCSR| Use multiplication densification T
DBCSR| Multiplication size stacks 3
DBCSR| Use memory pool for CPU allocation F
DBCSR| Number of 3D layers SINGLE
DBCSR| Use MPI memory allocation F
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
DBCSR| MPI: My node id 0
DBCSR| MPI: Number of nodes 12
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 2021-03-12 02:05:22.092
***** ** *** *** ** PROGRAM STARTED ON
** **** ****** PROGRAM STARTED BY
***** ** ** ** ** PROGRAM PROCESS ID 3945
**** ** ******* ** PROGRAM STARTED IN
CP2K| version string: CP2K version 8.1
CP2K| source code revision number: git:0b61f2f
CP2K| cp2kflags: omp libint fftw3 libxc parallel mpi3 scalapack xsmm plumed2
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Mon 01 Mar 2021 06:53:24 PM CET
CP2K| Program compiled on
CP2K| Program compiled for Linux-x86-64-intel-regtest
CP2K| Data directory path /sw/arch/Debian10/EB_production/2020/software/CP2K
CP2K| Input file name /scratch/Silicon_TD3_MOLOPT.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name ./BASIS_MOLOPT
GLOBAL| Potential file name ./POTENTIAL
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name Silicon_TD3_MOLOPT
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. SL
GLOBAL| Run type ENERGY_FORCE
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 12
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name Intel(R) Xeon(R) Gold 6130 CPU @ 2.10GHz
GLOBAL| CPUID 1003
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 97589724 97589724 97589724 97589724
MEMORY| MemFree 93412704 93412704 93413208 93412983
MEMORY| Buffers 164 164 164 164
MEMORY| Cached 2138260 2138260 2138260 2138260
MEMORY| Slab 383444 383444 383444 383444
MEMORY| SReclaimable 148484 148484 148484 148484
MEMORY| MemLikelyFree 95699612 95699612 95700116 95699891
*** 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]: 1119.494169
CELL_TOP| Vector a [angstrom 11.655 0.000 0.000 |a| = 11.655000
CELL_TOP| Vector b [angstrom 5.828 10.094 0.000 |b| = 11.655000
CELL_TOP| Vector c [angstrom 5.828 3.365 9.516 |c| = 11.655000
CELL_TOP| Angle (b,c), alpha [degree]: 60.000000
CELL_TOP| Angle (a,c), beta [degree]: 60.000000
CELL_TOP| Angle (a,b), gamma [degree]: 60.000000
CELL_TOP| Requested initial symmetry: RHOMBOHEDRAL
CELL_TOP| Numerically orthorhombic: NO
CELL_UC| Volume [angstrom^3]: 41.462747
CELL_UC| Vector a [angstrom] 3.885 0.000 0.000 |a| = 3.885000
CELL_UC| Vector b [angstrom] 1.943 3.365 0.000 |b| = 3.885000
CELL_UC| Vector c [angstrom] 1.943 1.122 3.172 |c| = 3.885000
CELL_UC| Angle (b,c), alpha [degree]: 60.000000
CELL_UC| Angle (a,c), beta [degree]: 60.000000
CELL_UC| Angle (a,b), gamma [degree]: 60.000000
CELL_UC| Numerically orthorhombic: NO
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 1119.494169
CELL| Vector a [angstrom]: 11.655 0.000 0.000 |a| = 11.655000
CELL| Vector b [angstrom]: 5.828 10.094 0.000 |b| = 11.655000
CELL| Vector c [angstrom]: 5.828 3.365 9.516 |c| = 11.655000
CELL| Angle (b,c), alpha [degree]: 60.000000
CELL| Angle (a,c), beta [degree]: 60.000000
CELL| Angle (a,b), gamma [degree]: 60.000000
CELL| Requested initial symmetry: RHOMBOHEDRAL
CELL| Numerically orthorhombic: NO
CELL_REF| Volume [angstrom^3]: 1119.494169
CELL_REF| Vector a [angstrom 11.655 0.000 0.000 |a| = 11.655000
CELL_REF| Vector b [angstrom 5.828 10.094 0.000 |b| = 11.655000
CELL_REF| Vector c [angstrom 5.828 3.365 9.516 |c| = 11.655000
CELL_REF| Angle (b,c), alpha [degree]: 60.000000
CELL_REF| Angle (a,c), beta [degree]: 60.000000
CELL_REF| Angle (a,b), gamma [degree]: 60.000000
CELL_REF| Requested initial symmetry: RHOMBOHEDRAL
CELL_REF| Numerically orthorhombic: NO
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000 - 2020) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
*******************************************************************************
DFT| Spin restricted Kohn-Sham (RKS) calculation RKS
DFT| Multiplicity 1
DFT| Number of spin states 1
DFT| Charge 0
DFT| Self-interaction correction (SIC) NO
DFT| Cutoffs: density 1.000000E-10
DFT| gradient 1.000000E-10
DFT| tau 1.000000E-10
DFT| cutoff_smoothing_range 0.000000E+00
DFT| XC density smoothing NONE
DFT| XC derivatives SPLINE2_SMOOTH
FUNCTIONAL| ROUTINE=NEW
FUNCTIONAL| PBE:
FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
FUNCTIONAL| pp. 3865-3868, (1996){spin unpolarized}
QS| Method: GPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 4
QS| Density cutoff [a.u.]: 140.0
QS| Multi grid cutoff [a.u.]: 1) grid level 140.0
QS| 2) grid level 46.7
QS| 3) grid level 15.6
QS| 4) grid level 5.2
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 20.0
QS| Interaction thresholds: eps_pgf_orb: 1.0E-05
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-12
QS| eps_rho_gspace: 1.0E-10
QS| eps_rho_rspace: 1.0E-10
QS| eps_gvg_rspace: 1.0E-05
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 1.0E-07
ATOMIC KIND INFORMATION
1. Atomic kind: Si Number of atoms: 54
Orbital Basis Set DZVP-MOLOPT-GTH-q4
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 6
Number of Cartesian basis functions: 14
Number of spherical basis functions: 13
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 2.693604 0.024874
1.359614 -0.275696
0.513245 -0.107109
0.326563 0.242920
0.139987 0.078788
0.068212 0.012566
1 2 3s 2.693604 -0.365153
1.359614 1.445800
0.513245 -0.396413
0.326563 -0.233685
0.139987 -0.009926
0.068212 0.115465
1 3 3px 2.693604 -0.025573
1.359614 -0.110996
0.513245 0.067431
0.326563 0.133541
0.139987 0.051922
0.068212 0.011141
1 3 3py 2.693604 -0.025573
1.359614 -0.110996
0.513245 0.067431
0.326563 0.133541
0.139987 0.051922
0.068212 0.011141
1 3 3pz 2.693604 -0.025573
1.359614 -0.110996
0.513245 0.067431
0.326563 0.133541
0.139987 0.051922
0.068212 0.011141
1 4 4px 2.693604 0.153167
1.359614 0.150607
0.513245 -0.216602
0.326563 -0.118497
0.139987 0.049149
0.068212 0.041746
1 4 4py 2.693604 0.153167
1.359614 0.150607
0.513245 -0.216602
0.326563 -0.118497
0.139987 0.049149
0.068212 0.041746
1 4 4pz 2.693604 0.153167
1.359614 0.150607
0.513245 -0.216602
0.326563 -0.118497
0.139987 0.049149
0.068212 0.041746
1 5 4dx2 2.693604 0.360296
1.359614 0.333861
0.513245 0.233394
0.326563 0.057688
0.139987 0.013056
0.068212 0.001834
1 5 4dxy 2.693604 0.624051
1.359614 0.578265
0.513245 0.404251
0.326563 0.099919
0.139987 0.022614
0.068212 0.003177
1 5 4dxz 2.693604 0.624051
1.359614 0.578265
0.513245 0.404251
0.326563 0.099919
0.139987 0.022614
0.068212 0.003177
1 5 4dy2 2.693604 0.360296
1.359614 0.333861
0.513245 0.233394
0.326563 0.057688
0.139987 0.013056
0.068212 0.001834
1 5 4dyz 2.693604 0.624051
1.359614 0.578265
0.513245 0.404251
0.326563 0.099919
0.139987 0.022614
0.068212 0.003177
1 5 4dz2 2.693604 0.360296
1.359614 0.333861
0.513245 0.233394
0.326563 0.057688
0.139987 0.013056
0.068212 0.001834
GTH Potential information for GTH-PBE-q4
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 2.582645
Electronic configuration (s p d ...): 2 2
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.440000 -6.269288
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.435634 8.951742 -2.706271
-2.706271 3.493781
1 0.497942 2.431277
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 1
- Atoms: 54
- Shell sets: 54
- Shells: 270
- Primitive Cartesian functions: 324
- Cartesian basis functions: 756
- Spherical basis functions: 702
Maximum angular momentum of- Orbital basis functions: 2
- Local part of the GTH pseudopotential: 0
- Non-local part of the GTH pseudopotential: 2
MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom
Atom Kind Element X Y Z Z(eff) Mass
1 1 Si 14 -0.000001 0.000000 0.000002 4.0000 28.0855
2 1 Si 14 1.942343 1.121416 0.792954 4.0000 28.0855
3 1 Si 14 3.884999 0.000000 0.000002 4.0000 28.0855
4 1 Si 14 5.827343 1.121416 0.792954 4.0000 28.0855
5 1 Si 14 7.769999 0.000000 0.000002 4.0000 28.0855
6 1 Si 14 9.712343 1.121416 0.792954 4.0000 28.0855
7 1 Si 14 1.942499 3.364509 0.000002 4.0000 28.0855
8 1 Si 14 3.884843 4.485925 0.792954 4.0000 28.0855
9 1 Si 14 5.827499 3.364509 0.000002 4.0000 28.0855
10 1 Si 14 7.769843 4.485925 0.792954 4.0000 28.0855
11 1 Si 14 9.712499 3.364509 0.000002 4.0000 28.0855
12 1 Si 14 11.654843 4.485925 0.792954 4.0000 28.0855
13 1 Si 14 3.884999 6.729018 0.000002 4.0000 28.0855
14 1 Si 14 5.827343 7.850434 0.792954 4.0000 28.0855
15 1 Si 14 7.769999 6.729018 0.000002 4.0000 28.0855
16 1 Si 14 9.712343 7.850434 0.792954 4.0000 28.0855
17 1 Si 14 11.654999 6.729018 0.000002 4.0000 28.0855
18 1 Si 14 13.597343 7.850434 0.792954 4.0000 28.0855
19 1 Si 14 1.942499 1.121503 3.172091 4.0000 28.0855
20 1 Si 14 3.884843 2.242919 3.965043 4.0000 28.0855
21 1 Si 14 5.827499 1.121503 3.172091 4.0000 28.0855
22 1 Si 14 7.769843 2.242919 3.965043 4.0000 28.0855
23 1 Si 14 9.712499 1.121503 3.172091 4.0000 28.0855
24 1 Si 14 11.654843 2.242919 3.965043 4.0000 28.0855
25 1 Si 14 3.884999 4.486012 3.172091 4.0000 28.0855
26 1 Si 14 5.827343 5.607428 3.965043 4.0000 28.0855
27 1 Si 14 7.769999 4.486012 3.172091 4.0000 28.0855
28 1 Si 14 9.712343 5.607428 3.965043 4.0000 28.0855
29 1 Si 14 11.654999 4.486012 3.172091 4.0000 28.0855
30 1 Si 14 13.597343 5.607428 3.965043 4.0000 28.0855
31 1 Si 14 5.827499 7.850521 3.172091 4.0000 28.0855
32 1 Si 14 7.769843 8.971936 3.965043 4.0000 28.0855
33 1 Si 14 9.712499 7.850521 3.172091 4.0000 28.0855
34 1 Si 14 11.654843 8.971936 3.965043 4.0000 28.0855
35 1 Si 14 13.597499 7.850521 3.172091 4.0000 28.0855
36 1 Si 14 15.539843 8.971936 3.965043 4.0000 28.0855
37 1 Si 14 3.884999 2.243006 6.344180 4.0000 28.0855
38 1 Si 14 5.827343 3.364422 7.137132 4.0000 28.0855
39 1 Si 14 7.769999 2.243006 6.344180 4.0000 28.0855
40 1 Si 14 9.712343 3.364422 7.137132 4.0000 28.0855
41 1 Si 14 11.654999 2.243006 6.344180 4.0000 28.0855
42 1 Si 14 13.597343 3.364422 7.137132 4.0000 28.0855
43 1 Si 14 5.827499 5.607515 6.344180 4.0000 28.0855
44 1 Si 14 7.769843 6.728931 7.137132 4.0000 28.0855
45 1 Si 14 9.712499 5.607515 6.344180 4.0000 28.0855
46 1 Si 14 11.654843 6.728931 7.137132 4.0000 28.0855
47 1 Si 14 13.597499 5.607515 6.344180 4.0000 28.0855
48 1 Si 14 15.539843 6.728931 7.137132 4.0000 28.0855
49 1 Si 14 7.769999 8.972024 6.344180 4.0000 28.0855
50 1 Si 14 9.712343 10.093439 7.137132 4.0000 28.0855
51 1 Si 14 11.654999 8.972024 6.344180 4.0000 28.0855
52 1 Si 14 13.597343 10.093439 7.137132 4.0000 28.0855
53 1 Si 14 15.539999 8.972024 6.344180 4.0000 28.0855
54 1 Si 14 17.482343 10.093439 7.137132 4.0000 28.0855
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 300
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-05
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
added MOs 10 0
--------------------------------------------------------
Mixing method: BROYDEN_MIXING
charge density mixing in g-space
--------------------------------------------------------
Smear method: FERMI_DIRAC
Electronic temperature [K]: 300.0
Electronic temperature [a.u.]: 9.50E-04
Accuracy threshold: 1.00E-10
--------------------------------------------------------
No outer SCF
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 12 processors
PW_GRID| Real space group dimensions 12 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 140.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -60 59 Points: 120
PW_GRID| Bounds 2 -60 59 Points: 120
PW_GRID| Bounds 3 -60 59 Points: 120
PW_GRID| Volume element (a.u.^3) 0.4372E-02 Volume (a.u.^3) 7554.7212
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 144000.0 144000 144000
PW_GRID| G-Rays 1200.0 1200 1200
PW_GRID| Real Space Points 144000.0 144000 144000
PW_GRID| Information for grid number 2
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 12 processors
PW_GRID| Real space group dimensions 12 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 46.7
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -36 35 Points: 72
PW_GRID| Bounds 2 -36 35 Points: 72
PW_GRID| Bounds 3 -36 35 Points: 72
PW_GRID| Volume element (a.u.^3) 0.2024E-01 Volume (a.u.^3) 7554.7212
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 31104.0 31176 31032
PW_GRID| G-Rays 432.0 433 431
PW_GRID| Real Space Points 31104.0 31104 31104
PW_GRID| Information for grid number 3
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 12 processors
PW_GRID| Real space group dimensions 12 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 15.6
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -20 19 Points: 40
PW_GRID| Bounds 2 -20 19 Points: 40
PW_GRID| Bounds 3 -20 19 Points: 40
PW_GRID| Volume element (a.u.^3) 0.1180 Volume (a.u.^3) 7554.7212
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 5333.3 5360 5280
PW_GRID| G-Rays 133.3 134 132
PW_GRID| Real Space Points 5333.3 6400 4800
PW_GRID| Information for grid number 4
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 12 processors
PW_GRID| Real space group dimensions 12 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 5.2
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -12 11 Points: 24
PW_GRID| Bounds 2 -12 11 Points: 24
PW_GRID| Bounds 3 -12 11 Points: 24
PW_GRID| Volume element (a.u.^3) 0.5465 Volume (a.u.^3) 7554.7212
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 1152.0 1176 1128
PW_GRID| G-Rays 48.0 49 47
PW_GRID| Real Space Points 1152.0 1152 1152
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -60 59 Points: 120
RS_GRID| Bounds 2 -60 59 Points: 120
RS_GRID| Bounds 3 -60 59 Points: 120
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -36 35 Points: 72
RS_GRID| Bounds 2 -36 35 Points: 72
RS_GRID| Bounds 3 -36 35 Points: 72
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -20 19 Points: 40
RS_GRID| Bounds 2 -20 19 Points: 40
RS_GRID| Bounds 3 -20 19 Points: 40
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -12 11 Points: 24
RS_GRID| Bounds 2 -12 11 Points: 24
RS_GRID| Bounds 3 -12 11 Points: 24
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
Number of electrons: 216
Number of occupied orbitals: 108
Number of molecular orbitals: 118
Number of orbital functions: 702
Number of independent orbital functions: 702
Extrapolation method: initial_guess
Atomic guess: The first density matrix is obtained in terms of atomic orbitals
and electronic configurations assigned to each atomic kind
Guess for atomic kind: Si
Electronic structure
Total number of core electrons 10.00
Total number of valence electrons 4.00
Total number of electrons 14.00
Multiplicity not specified
S [ 2.00 2.00] 2.00
P [ 6.00] 2.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.445668E-01 -3.664302335713
2 0.121859E-01 -3.665939381244
3 0.436708E-04 -3.666074126300
4 0.166666E-06 -3.666074128220
Energy components [Hartree] Total Energy :: -3.666074128220
Band Energy :: -0.980841103834
Kinetic Energy :: 1.367951206255
Potential Energy :: -5.034025334475
Virial (-V/T) :: 3.679974337868
Core Energy :: -5.667709070418
XC Energy :: -0.980659517413
Coulomb Energy :: 2.982294459610
Total Pseudopotential Energy :: -7.080100425171
Local Pseudopotential Energy :: -7.908969433835
Nonlocal Pseudopotential Energy :: 0.828869008664
Confinement :: 0.444401484983
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.368942 -10.039414
1 1 2.000 -0.121479 -3.305608
Total Electron Density at R=0: 0.000072
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
216 216.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Diag. 0.40E+00 473.5 0.98151096 -215.1414387252 -2.15E+02
2 Broy./Diag. 0.40E+00 479.6 0.02887500 -210.2331836102 4.91E+00
3 Broy./Diag. 0.40E+00 479.0 0.04102865 -211.2117779916 -9.79E-01
4 Broy./Diag. 0.40E+00 483.9 0.00054656 -212.1699687014 -9.58E-01
5 Broy./Diag. 0.40E+00 476.3 0.00086004 -211.9612564612 2.09E-01
6 Broy./Diag. 0.40E+00 475.0 0.00003522 -211.9364153569 2.48E-02
7 Broy./Diag. 0.40E+00 470.6 0.00004510 -211.9444624440 -8.05E-03
8 Broy./Diag. 0.40E+00 500.2 0.00000040 -211.9455796466 -1.12E-03
*** SCF run converged in 8 steps ***
Electronic density on regular grids: -215.9999999999 0.0000000001
Core density on regular grids: 215.9999999617 -0.0000000383
Total charge density on r-space grids: -0.0000000382
Total charge density g-space grids: -0.0000000382
Overlap energy of the core charge distribution: 0.00000000019260
Self energy of the core charge distribution: -553.93159111961529
Core Hamiltonian energy: 117.09227976177966
Hartree energy: 289.83563108690066
Exchange-correlation energy: -64.94189932123834
Electronic entropic energy: -0.00000005465224
Fermi energy: 0.19921317662793
Total energy: -211.94557964663215
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Si 1 4.000000 0.000000
2 Si 1 4.000000 0.000000
3 Si 1 4.000000 0.000000
4 Si 1 4.000000 0.000000
5 Si 1 4.000000 0.000000
6 Si 1 4.000000 0.000000
7 Si 1 4.000000 0.000000
8 Si 1 4.000000 0.000000
9 Si 1 4.000000 0.000000
10 Si 1 4.000000 0.000000
11 Si 1 4.000000 0.000000
12 Si 1 4.000000 0.000000
13 Si 1 4.000000 0.000000
14 Si 1 4.000000 0.000000
15 Si 1 4.000000 0.000000
16 Si 1 3.999999 0.000001
17 Si 1 4.000000 0.000000
18 Si 1 3.999999 0.000001
19 Si 1 4.000000 -0.000000
20 Si 1 4.000000 -0.000000
21 Si 1 4.000000 -0.000000
22 Si 1 4.000000 -0.000000
23 Si 1 4.000000 -0.000000
24 Si 1 4.000000 -0.000000
25 Si 1 4.000000 -0.000000
26 Si 1 4.000000 -0.000000
27 Si 1 4.000000 0.000000
28 Si 1 4.000000 0.000000
29 Si 1 4.000000 0.000000
30 Si 1 4.000000 0.000000
31 Si 1 4.000000 0.000000
32 Si 1 4.000000 0.000000
33 Si 1 4.000000 0.000000
34 Si 1 4.000000 0.000000
35 Si 1 4.000000 0.000000
36 Si 1 4.000000 0.000000
37 Si 1 4.000001 -0.000001
38 Si 1 4.000000 -0.000000
39 Si 1 4.000001 -0.000001
40 Si 1 4.000000 -0.000000
41 Si 1 4.000000 -0.000000
42 Si 1 4.000000 -0.000000
43 Si 1 4.000000 -0.000000
44 Si 1 4.000000 -0.000000
45 Si 1 4.000000 -0.000000
46 Si 1 4.000000 -0.000000
47 Si 1 4.000000 -0.000000
48 Si 1 4.000000 -0.000000
49 Si 1 4.000000 -0.000000
50 Si 1 4.000000 -0.000000
51 Si 1 4.000000 -0.000000
52 Si 1 4.000000 -0.000000
53 Si 1 4.000000 -0.000000
54 Si 1 4.000000 -0.000000
# Total charge 216.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Si 1 4.000 4.000 -0.000
2 Si 1 4.000 4.000 0.000
3 Si 1 4.000 4.000 -0.000
4 Si 1 4.000 4.000 0.000
5 Si 1 4.000 4.000 0.000
6 Si 1 4.000 4.000 0.000
7 Si 1 4.000 4.000 -0.000
8 Si 1 4.000 4.000 0.000
9 Si 1 4.000 4.000 -0.000
10 Si 1 4.000 4.000 0.000
11 Si 1 4.000 4.000 -0.000
12 Si 1 4.000 4.000 0.000
13 Si 1 4.000 4.000 -0.000
14 Si 1 4.000 4.000 0.000
15 Si 1 4.000 4.000 -0.000
16 Si 1 4.000 4.000 0.000
17 Si 1 4.000 4.000 -0.000
18 Si 1 4.000 4.000 0.000
19 Si 1 4.000 4.000 0.000
20 Si 1 4.000 4.000 -0.000
21 Si 1 4.000 4.000 0.000
22 Si 1 4.000 4.000 -0.000
23 Si 1 4.000 4.000 0.000
24 Si 1 4.000 4.000 -0.000
25 Si 1 4.000 4.000 -0.000
26 Si 1 4.000 4.000 -0.000
27 Si 1 4.000 4.000 -0.000
28 Si 1 4.000 4.000 -0.000
29 Si 1 4.000 4.000 -0.000
30 Si 1 4.000 4.000 -0.000
31 Si 1 4.000 4.000 -0.000
32 Si 1 4.000 4.000 -0.000
33 Si 1 4.000 4.000 -0.000
34 Si 1 4.000 4.000 -0.000
35 Si 1 4.000 4.000 0.000
36 Si 1 4.000 4.000 -0.000
37 Si 1 4.000 4.000 -0.000
38 Si 1 4.000 4.000 -0.000
39 Si 1 4.000 4.000 -0.000
40 Si 1 4.000 4.000 -0.000
41 Si 1 4.000 4.000 -0.000
42 Si 1 4.000 4.000 -0.000
43 Si 1 4.000 4.000 -0.000
44 Si 1 4.000 4.000 -0.000
45 Si 1 4.000 4.000 -0.000
46 Si 1 4.000 4.000 -0.000
47 Si 1 4.000 4.000 -0.000
48 Si 1 4.000 4.000 -0.000
49 Si 1 4.000 4.000 -0.000
50 Si 1 4.000 4.000 -0.000
51 Si 1 4.000 4.000 -0.000
52 Si 1 4.000 4.000 -0.000
53 Si 1 4.000 4.000 -0.000
54 Si 1 4.000 4.000 -0.000
Total Charge -0.000
!-----------------------------------------------------------------------------!
*******************************************************************************
** **
** ######## ####### ####### ######## ####### ######## **
** ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ###### ####### ## **
** ## ## ## ## ## ## ## ## **
** ## ####### ####### ## ## ## **
** **
*******************************************************************************
-------------------------------------------------------------------------------
- TDDFPT Initial Guess -
-------------------------------------------------------------------------------
State Occupied -> Virtual Excitation
number orbital orbital energy (eV)
-------------------------------------------------------------------------------
1 114 115 0.85217
2 113 115 0.85217
3 114 116 0.85217
4 113 116 0.85217
5 112 115 0.85217
6 111 115 0.85217
7 112 116 0.85217
8 111 116 0.85217
9 114 117 0.85217
10 113 117 0.85217
11 114 118 0.85217
12 113 118 0.85217
13 112 117 0.85217
14 111 117 0.85217
15 112 118 0.85217
16 111 118 0.85217
17 110 115 0.85218
18 109 115 0.85218
19 110 116 0.85218
20 109 116 0.85218
21 110 117 0.85218
22 109 117 0.85218
23 110 118 0.85218
24 109 118 0.85218
25 114 119 0.85220
26 113 119 0.85220
27 114 120 0.85220
28 113 120 0.85220
29 112 119 0.85220
30 111 119 0.85220
Number of active states: 67032
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- TDDFPT WAVEFUNCTION OPTIMIZATION -
-------------------------------------------------------------------------------
Step Time Convergence Conv. states
-------------------------------------------------------------------------------
State Exc. energy (eV) Convergence (eV)
1 0.8536682 1.4985E-03
2 0.8536682 1.4985E-03
3 0.8628371 1.0667E-02
4 0.8628371 1.0667E-02
5 0.8676189 1.5449E-02
6 0.8676189 1.5449E-02
7 0.8676328 1.5463E-02
8 0.8676328 1.5463E-02
9 0.8727144 2.0543E-02
10 0.8727145 2.0543E-02
11 0.8727382 2.0567E-02
12 0.8727416 2.0571E-02
13 0.8727427 2.0572E-02
14 0.8727469 2.0576E-02
15 0.8793041 2.7133E-02
16 0.8793041 2.7133E-02
17 0.8992520 4.7076E-02
18 0.8992520 4.7076E-02
19 0.9049529 5.2777E-02
20 0.9049529 5.2777E-02
21 0.9050321 5.2855E-02
22 0.9050321 5.2855E-02
23 0.9050555 5.2878E-02
24 0.9050555 5.2878E-02
25 1.5736341 7.2143E-01
26 1.5736549 7.2145E-01
27 1.5736586 7.2146E-01
28 1.5736593 7.2146E-01
29 1.5737564 7.2156E-01
30 1.5738127 7.2161E-01
1 1532.4 2.6519E-02 0
State Exc. energy (eV) Convergence (eV)
1 0.8528934 -7.7475E-04
2 0.8528939 -7.7430E-04
3 0.8555131 -7.3240E-03
4 0.8555131 -7.3240E-03
5 0.8565431 -1.1076E-02
6 0.8565448 -1.1074E-02
7 0.8587936 -8.8392E-03
8 0.8587936 -8.8392E-03
9 0.8643180 -8.3964E-03
10 0.8643225 -8.3920E-03
11 0.8643365 -8.4017E-03
12 0.8643366 -8.4050E-03
13 0.8643366 -8.4060E-03
14 0.8643402 -8.4067E-03
15 0.8648882 -1.4416E-02
16 0.8648883 -1.4416E-02
17 0.8659290 -3.3323E-02
18 0.8659292 -3.3323E-02
19 0.8679715 -3.6981E-02
20 0.8679715 -3.6981E-02
21 0.8810971 -2.3935E-02
22 0.8810971 -2.3935E-02
23 0.8885709 -1.6485E-02
24 0.8885710 -1.6484E-02
25 0.8885814 -6.8505E-01
26 0.8885851 -6.8507E-01
27 0.8886197 -6.8504E-01
28 0.8886246 -6.8503E-01
29 0.8922734 -6.8148E-01
30 0.8922743 -6.8154E-01
2 1580.4 2.5176E-02 0
State Exc. energy (eV) Convergence (eV)
1 0.8528034 -9.0002E-05
2 0.8528037 -9.0156E-05
3 0.8540583 -1.4548E-03
4 0.8540626 -1.4505E-03
5 0.8549162 -1.6269E-03
6 0.8549164 -1.6284E-03
7 0.8561307 -2.6629E-03
8 0.8561372 -2.6565E-03
9 0.8571650 -7.1530E-03
10 0.8571694 -7.1531E-03
11 0.8616259 -2.7105E-03
12 0.8616278 -2.7088E-03
13 0.8616432 -2.6935E-03
14 0.8616437 -2.6965E-03
15 0.8616458 -3.2424E-03
16 0.8616476 -3.2407E-03
17 0.8628660 -3.0630E-03
18 0.8629390 -2.9902E-03
19 0.8648738 -3.0977E-03
20 0.8648739 -3.0976E-03
21 0.8648771 -1.6220E-02
22 0.8648773 -1.6220E-02
23 0.8703856 -1.8185E-02
24 0.8703896 -1.8181E-02
25 0.8773060 -1.1275E-02
26 0.8773072 -1.1278E-02
27 0.8798882 -8.7315E-03
28 0.8798887 -8.7359E-03
29 0.8856289 -6.6444E-03
30 0.8856290 -6.6453E-03
3 1647.1 6.6830E-04 0
State Exc. energy (eV) Convergence (eV)
1 0.8527914 -1.2016E-05
2 0.8527916 -1.2112E-05
3 0.8537351 -3.2312E-04
4 0.8537558 -3.0681E-04
5 0.8540439 -8.7230E-04
6 0.8540510 -8.6540E-04
7 0.8559215 -2.0915E-04
8 0.8559260 -2.1115E-04
9 0.8564939 -6.7115E-04
10 0.8565111 -6.5825E-04
11 0.8584113 -3.2146E-03
12 0.8584415 -3.1863E-03
13 0.8584629 -3.1802E-03
14 0.8587879 -2.8558E-03
15 0.8616201 -2.5795E-05
16 0.8616219 -2.5696E-05
17 0.8616341 -1.2319E-03
18 0.8616343 -1.3048E-03
19 0.8616365 -3.2373E-03
20 0.8616382 -3.2357E-03
21 0.8648643 -1.2756E-05
22 0.8648645 -1.2780E-05
23 0.8648754 -5.5102E-03
24 0.8648754 -5.5142E-03
25 0.8686132 -8.6928E-03
26 0.8689824 -8.3248E-03
27 0.8689909 -1.0897E-02
28 0.8697025 -1.0186E-02
29 0.8698461 -1.5783E-02
30 0.8719516 -1.3677E-02
4 1709.5 5.8001E-04 0
State Exc. energy (eV) Convergence (eV)
1 0.8527857 -5.7340E-06
2 0.8527860 -5.5796E-06
3 0.8533458 -3.8934E-04
4 0.8533765 -3.7924E-04
5 0.8534432 -6.0070E-04
6 0.8534675 -5.8348E-04
7 0.8558070 -1.1454E-04
8 0.8558152 -1.1080E-04
9 0.8558814 -6.1250E-04
10 0.8559573 -5.5385E-04
11 0.8567927 -1.6186E-03
12 0.8569300 -1.5115E-03
13 0.8572040 -1.2589E-03
14 0.8572489 -1.5390E-03
15 0.8588212 -2.7988E-03
16 0.8594557 -2.1662E-03
17 0.8616199 -1.4163E-05
18 0.8616217 -1.2533E-05
19 0.8616314 -5.1417E-06
20 0.8616327 -5.5257E-06
21 0.8616327 -3.2316E-03
22 0.8616330 -3.2315E-03
23 0.8646778 -1.9758E-04
24 0.8648443 -3.1134E-05
25 0.8648617 -3.7515E-03
26 0.8648706 -4.1118E-03
27 0.8648722 -4.1187E-03
28 0.8648820 -4.8205E-03
29 0.8652051 -4.6410E-03
30 0.8661698 -5.7818E-03
5 1768.5 2.1248E-04 4
State Exc. energy (eV) Convergence (eV)
1 0.8527834 -2.2901E-06
2 0.8527836 -2.4075E-06
3 0.8530345 -3.1130E-04
4 0.8530732 -3.0333E-04
5 0.8533569 -8.6316E-05
6 0.8533724 -9.5137E-05
7 0.8556504 -1.5661E-04
8 0.8556714 -1.4377E-04
9 0.8558013 -8.0102E-05
10 0.8558094 -1.4792E-04
11 0.8559900 -8.0269E-04
12 0.8560278 -9.0220E-04
13 0.8561316 -1.0724E-03
14 0.8562457 -1.0032E-03
15 0.8564681 -2.3531E-03
16 0.8571241 -2.3316E-03
17 0.8607248 -8.9513E-04
18 0.8616197 -2.0227E-06
19 0.8616216 -9.8383E-06
20 0.8616303 -2.3769E-06
21 0.8616318 -9.1816E-07
22 0.8616321 -8.4282E-07
23 0.8616322 -3.0457E-03
24 0.8627704 -2.0739E-03
25 0.8630779 -1.7838E-03
26 0.8634813 -1.3894E-03
27 0.8640946 -7.7760E-04
28 0.8647684 -1.1358E-04
29 0.8648564 -3.4876E-04
30 0.8648591 -1.3107E-03
6 1817.6 1.1193E-04 7
State Exc. energy (eV) Convergence (eV)
1 0.8527824 -9.5352E-07
2 0.8527827 -9.3863E-07
3 0.8528217 -2.1278E-04
4 0.8528655 -2.0768E-04
5 0.8529070 -4.4987E-04
6 0.8529787 -3.9372E-04
7 0.8555007 -1.4967E-04
8 0.8555180 -1.5338E-04
9 0.8556465 -1.5478E-04
10 0.8557595 -4.9815E-05
11 0.8557704 -2.1965E-04
12 0.8557933 -2.3447E-04
13 0.8558077 -3.2388E-04
14 0.8558646 -3.8110E-04
15 0.8558868 -5.8132E-04
16 0.8562251 -8.9902E-04
17 0.8575279 -3.1968E-03
18 0.8597939 -1.8259E-03
19 0.8616188 -2.7275E-06
20 0.8616206 -9.7104E-06
21 0.8616297 -2.0833E-06
22 0.8616311 -1.0447E-06
23 0.8616319 -2.3753E-07
24 0.8616319 -1.1384E-03
25 0.8628536 -2.2425E-04
26 0.8629218 -5.5943E-04
27 0.8630006 -1.0940E-03
28 0.8630214 -1.7469E-03
29 0.8632841 -1.5723E-03
30 0.8634464 -1.4128E-03
7 1896.4 1.1748E-04 7
State Exc. energy (eV) Convergence (eV)
1 0.8527822 -2.0839E-07
2 0.8527823 -4.0493E-07
3 0.8527923 -2.9449E-05
4 0.8528078 -5.7671E-05
5 0.8528173 -8.9699E-05
6 0.8528319 -1.4675E-04
7 0.8554728 -2.7933E-05
8 0.8554755 -4.2597E-05
9 0.8555016 -1.4484E-04
10 0.8555459 -2.1366E-04
11 0.8556755 -9.4869E-05
12 0.8557073 -8.5987E-05
13 0.8557729 -3.4820E-05
14 0.8557813 -8.3294E-05
15 0.8558056 -8.1159E-05
16 0.8558067 -4.1832E-04
17 0.8558415 -1.6865E-03
18 0.8561155 -3.6783E-03
19 0.8616185 -3.0015E-07
20 0.8616204 -2.2541E-07
21 0.8616292 -5.0156E-07
22 0.8616308 -2.7341E-07
23 0.8616319 -3.6747E-08
24 0.8616319 -4.7774E-08
25 0.8628347 -1.8857E-05
26 0.8628396 -8.2270E-05
27 0.8628467 -1.5387E-04
28 0.8628525 -1.6891E-04
29 0.8628596 -4.2443E-04
30 0.8628853 -5.6105E-04
8 1948.5 1.3518E-04 8
State Exc. energy (eV) Convergence (eV)
1 0.8527822 -3.6240E-08
2 0.8527822 -9.0423E-08
3 0.8527853 -6.9318E-06
4 0.8527870 -2.0834E-05
5 0.8527887 -2.8617E-05
6 0.8527890 -4.2952E-05
7 0.8554700 -2.7353E-06
8 0.8554703 -5.1718E-06
9 0.8554729 -2.8721E-05
10 0.8554814 -6.4468E-05
11 0.8554850 -1.9047E-04
12 0.8554880 -2.1934E-04
13 0.8557530 -1.9893E-05
14 0.8557541 -2.7141E-05
15 0.8557736 -3.2038E-05
16 0.8557737 -3.2995E-05
17 0.8558053 -3.6162E-05
18 0.8558054 -3.1013E-04
19 0.8616184 -1.7287E-07
20 0.8616202 -1.3013E-07
21 0.8616291 -1.1220E-07
22 0.8616307 -1.2217E-07
23 0.8616318 -1.2582E-07
24 0.8616318 -6.4775E-08
25 0.8628280 -6.7228E-06
26 0.8628344 -5.2001E-06
27 0.8628419 -4.7799E-06
28 0.8628464 -6.1420E-06
29 0.8628472 -1.2433E-05
30 0.8628544 -3.0875E-05
9 2088.6 1.1397E-05 15
State Exc. energy (eV) Convergence (eV)
1 0.8527822 -1.6980E-08
2 0.8527822 -1.5718E-08
3 0.8527852 -1.8616E-07
4 0.8527852 -1.8411E-06
5 0.8527884 -3.1040E-07
6 0.8527884 -5.9780E-07
7 0.8554675 -2.5012E-06
8 0.8554676 -2.6704E-06
9 0.8554700 -2.8780E-06
10 0.8554701 -1.1316E-05
11 0.8554845 -4.8880E-07
12 0.8554846 -3.4349E-06
13 0.8557520 -1.0652E-06
14 0.8557521 -2.0517E-06
15 0.8557735 -1.4651E-07
16 0.8557735 -2.6129E-07
17 0.8558052 -1.5400E-07
18 0.8558052 -1.4223E-07
19 0.8616183 -8.8521E-08
20 0.8616202 -7.1383E-08
21 0.8616291 -5.7804E-08
22 0.8616305 -1.2585E-07
23 0.8616316 -1.2983E-07
24 0.8616317 -9.2506E-08
25 0.8628274 -6.4823E-07
26 0.8628289 -5.4375E-06
27 0.8628410 -8.8836E-07
28 0.8628429 -3.5193E-06
29 0.8628461 -1.0800E-06
30 0.8628463 -8.1182E-06
10 2168.6 4.1587E-07 29
State Exc. energy (eV) Convergence (eV)
1 0.8527821 -1.4169E-08
2 0.8527821 -1.5309E-08
3 0.8527851 -1.1894E-08
4 0.8527851 -1.9727E-08
5 0.8527884 -8.7511E-09
6 0.8527884 -1.3318E-08
7 0.8554674 -1.6193E-07
8 0.8554674 -2.0628E-07
9 0.8554700 -5.5332E-08
10 0.8554700 -5.7847E-08
11 0.8554845 -7.4681E-08
12 0.8554845 -7.2529E-08
13 0.8557519 -9.4151E-08
14 0.8557520 -1.0804E-07
15 0.8557734 -1.0622E-07
16 0.8557734 -8.7801E-08
17 0.8558050 -1.4536E-07
18 0.8558051 -1.6706E-07
19 0.8616182 -6.3478E-08
20 0.8616201 -7.6802E-08
21 0.8616290 -1.1223E-07
22 0.8616305 -8.7441E-08
23 0.8616315 -1.4937E-07
24 0.8616316 -8.7494E-08
25 0.8628272 -1.9203E-07
26 0.8628273 -1.6659E-06
27 0.8628404 -6.6391E-07
28 0.8628404 -2.4266E-06
29 0.8628455 -5.7408E-07
30 0.8628459 -4.7222E-07
11 1355.2 8.9177E-08 30
------------------------- Restart Davidson iterations -------------------------
State Exc. energy (eV) Convergence (eV)
1 0.8527821 4.1540E-15
2 0.8527821 3.2099E-15
3 0.8527851 1.8882E-15
4 0.8527851 1.5105E-15
5 0.8527884 -3.2099E-15
6 0.8527884 -1.6994E-15
7 0.8554674 -5.0981E-15
8 0.8554674 -1.0007E-14
9 0.8554700 1.6994E-15
10 0.8554700 -1.6994E-15
11 0.8554845 -1.1197E-13
12 0.8554845 1.0932E-13
13 0.8557519 1.6994E-15
14 0.8557520 4.5316E-15
15 0.8557734 -1.8882E-16
16 0.8557734 -3.7763E-16
17 0.8558050 -1.6238E-14
18 0.8558051 1.1329E-15
19 0.8616182 -1.1329E-14
20 0.8616201 -7.5527E-16
21 0.8616290 9.2520E-15
22 0.8616305 1.5105E-15
23 0.8616315 4.4561E-14
24 0.8616316 -1.5105E-15
25 0.8628272 -2.8323E-15
26 0.8628273 -8.1191E-15
27 0.8628404 3.7763E-16
28 0.8628404 6.9862E-15
29 0.8628455 5.6645E-15
30 0.8628459 3.7763E-16
12 1159.2 4.1148E-15 30
-------------------------------------------------------------------------------
- TDDFPT run converged in 12 iteration(s)
-------------------------------------------------------------------------------
R-TDDFPT states of multiplicity 1
State Excitation Transition dipole (a.u.) Oscillator
number energy (eV) x y z strength (a.u.)
------------------------------------------------------------------------
TDDFPT| 1 0.85278 -5.3807E-10 -2.6413E-10 -6.4585E-11 7.59353E-21
TDDFPT| 2 0.85278 9.2899E-10 -2.4988E-09 3.3540E-09 3.83511E-19
TDDFPT| 3 0.85279 -3.1721E-10 -3.2850E-09 4.4400E-09 6.39434E-19
TDDFPT| 4 0.85279 -1.8653E-09 1.9211E-10 4.4859E-10 7.76677E-20
TDDFPT| 5 0.85279 7.4726E-10 -1.0732E-09 3.4937E-10 3.82792E-20
TDDFPT| 6 0.85279 -9.4102E-10 2.1778E-09 -1.5774E-09 1.69577E-19
TDDFPT| 7 0.85547 -3.2096E-09 1.2700E-09 -4.0729E-09 5.97381E-19
TDDFPT| 8 0.85547 -3.5528E-09 3.4597E-10 -1.4000E-09 3.08141E-19
TDDFPT| 9 0.85547 2.4992E-10 4.0475E-10 -9.7391E-10 2.46220E-20
TDDFPT| 10 0.85547 -2.3290E-09 7.3846E-10 3.8567E-09 4.36858E-19
TDDFPT| 11 0.85548 1.2961E-09 2.1715E-09 -2.1110E-09 2.27442E-19
TDDFPT| 12 0.85548 -3.1113E-10 -1.1447E-09 -3.1651E-09 2.39458E-19
TDDFPT| 13 0.85575 6.6517E-10 9.9872E-09 -1.3654E-08 6.00930E-18
TDDFPT| 14 0.85575 -5.3713E-09 2.8891E-09 -1.4672E-09 8.25010E-19
TDDFPT| 15 0.85577 -2.6328E-09 5.0115E-09 -3.0479E-09 8.66658E-19
TDDFPT| 16 0.85577 -2.3806E-09 5.7816E-09 -5.2780E-09 1.40371E-18
TDDFPT| 17 0.85581 -1.9158E-09 -1.4441E-09 1.1084E-09 1.46443E-19
TDDFPT| 18 0.85581 4.1023E-09 -8.6208E-09 1.0243E-08 4.11074E-18
TDDFPT| 19 0.86162 2.1008E-06 -5.7965E-06 -8.8917E-06 2.47139E-12
TDDFPT| 20 0.86162 2.0980E-06 -5.8653E-06 -8.8652E-06 2.47813E-12
TDDFPT| 21 0.86163 -8.1561E-07 1.3826E-05 -9.4152E-06 5.92074E-12
TDDFPT| 22 0.86163 -8.5176E-07 1.4190E-05 -9.6939E-06 6.24961E-12
TDDFPT| 23 0.86163 3.0553E-08 -4.6558E-07 2.8320E-07 6.28850E-15
TDDFPT| 24 0.86163 -1.2227E-08 2.6622E-07 -2.1446E-07 2.47022E-15
TDDFPT| 25 0.86283 -2.2760E-08 -3.7646E-08 1.2269E-08 4.40907E-17
TDDFPT| 26 0.86283 3.3137E-08 7.1164E-08 -4.2108E-08 1.67747E-16
TDDFPT| 27 0.86284 -2.8607E-08 -1.0934E-07 6.0097E-08 3.46386E-16
TDDFPT| 28 0.86284 5.2949E-08 1.6185E-07 -9.1509E-08 7.90007E-16
TDDFPT| 29 0.86285 6.1892E-08 -6.3584E-07 -5.4522E-07 1.49114E-14
TDDFPT| 30 0.86285 -5.6165E-08 1.9090E-07 3.8030E-07 3.89432E-15
TDDFPT : CheckSum = 0.172643E+00
-------------------------------------------------------------------------------
- Excitation analysis -
-------------------------------------------------------------------------------
State Occupied Virtual Excitation
number orbital orbital amplitude
-------------------------------------------------------------------------------
1 0.85278 eV
109 117 0.405873
110 118 -0.405871
111 116 0.381453
112 115 0.381442
109 126 0.226408
110 125 -0.226396
112 116 -0.220190
111 115 0.220164
111 124 0.200634
112 123 0.200611
110 117 -0.171172
109 118 -0.171172
112 124 -0.123179
111 123 0.123172
109 125 -0.064578
110 126 -0.064564
2 0.85278 eV
110 117 0.405873
109 118 0.405871
112 116 0.381452
111 115 -0.381437
109 125 -0.226427
110 126 -0.226376
112 115 0.220180
111 116 0.220173
112 124 -0.200630
111 123 0.200616
110 118 -0.171172
109 117 0.171170
111 124 -0.123180
112 123 -0.123172
110 125 0.064574
109 126 -0.064564
3 0.85279 eV
113 118 0.327611
114 117 0.327610
111 120 0.312747
112 119 0.312739
112 120 -0.307661
111 119 0.307657
114 118 0.297496
113 117 -0.297496
112 122 -0.237536
111 121 -0.237519
113 125 0.231990
114 126 -0.231964
4 0.85279 eV
113 117 -0.327610
114 118 0.327608
112 120 -0.312746
111 119 0.312734
111 120 -0.307662
112 119 -0.307653
113 118 -0.297493
114 117 -0.297493
112 121 -0.237531
111 122 0.237529
113 126 -0.231983
114 125 -0.231983
5 0.85279 eV
113 116 0.343397
114 115 0.343354
110 120 0.316976
109 119 0.316971
109 120 -0.302418
110 119 0.302417
113 115 0.278171
114 116 -0.278168
110 122 -0.234283
109 121 -0.234247
113 123 0.233221
114 124 0.233177
6 0.85279 eV
113 115 -0.343389
114 116 0.343363
110 119 -0.316972
109 120 0.316971
109 119 0.302417
110 120 0.302416
114 115 0.278179
113 116 0.278161
110 121 -0.234293
109 122 0.234241
113 124 0.233198
114 123 -0.233198
7 0.85547 eV
111 121 0.344352
112 122 0.344343
114 126 -0.334333
113 125 0.334137
112 120 -0.322520
111 119 0.322498
113 117 0.305038
114 118 -0.305032
114 117 -0.175571
113 118 -0.175571
112 119 0.168927
111 120 0.168913
111 122 -0.084057
112 121 0.083973
114 125 -0.070299
113 126 -0.069499
8 0.85547 eV
111 122 0.344390
112 121 -0.344379
114 125 0.334392
113 126 0.334098
112 119 0.322564
111 120 0.322544
114 117 -0.305039
113 118 -0.305024
113 117 -0.175593
114 118 0.175588
112 120 0.168915
111 119 -0.168911
111 121 0.084123
112 122 0.084029
114 126 -0.070003
113 125 0.069746
9 0.85547 eV
114 124 -0.339451
113 123 -0.339176
114 115 0.336908
113 116 0.336902
110 120 -0.329192
109 119 -0.329177
109 121 -0.294492
110 122 -0.294424
110 121 -0.181932
109 122 0.181849
109 120 0.144612
110 119 -0.144594
114 116 -0.116490
113 115 0.116463
114 123 0.086013
113 124 -0.085192
10 0.85547 eV
114 123 -0.339384
113 124 0.339370
114 116 -0.336946
113 115 0.336940
110 119 -0.329208
109 120 0.329174
109 122 -0.294536
110 121 0.294338
110 122 -0.181988
109 121 -0.181793
110 120 0.144609
109 119 0.144591
114 115 -0.116505
113 116 -0.116493
114 124 -0.085759
113 123 -0.085441
11 0.85548 eV
112 124 0.351866
111 123 -0.351859
112 115 0.337146
111 116 0.337096
109 125 -0.313396
110 126 -0.313374
109 117 -0.311030
110 118 0.311027
109 118 -0.169072
110 117 -0.169067
112 116 0.132112
111 115 -0.132110
110 125 -0.131002
109 126 0.131001
12 0.85548 eV
112 123 0.351859
111 124 0.351852
112 116 0.337110
111 115 -0.337105
110 125 0.313418
109 126 -0.313340
109 118 -0.311047
110 117 -0.311042
109 117 0.169054
110 118 -0.169050
112 115 -0.132130
111 116 -0.132128
110 126 -0.131058
109 125 -0.131040
13 0.85575 eV
113 125 0.443245
114 126 -0.443184
111 121 -0.433441
112 122 -0.433435
113 117 0.188571
114 118 -0.188569
112 120 0.185446
111 119 -0.185430
113 118 -0.151447
114 117 -0.151445
111 120 -0.137148
112 119 -0.137121
14 0.85575 eV
113 126 0.443310
114 125 0.443131
111 122 -0.433456
112 121 0.433400
113 118 -0.188610
114 117 -0.188605
111 120 -0.185430
112 119 -0.185384
113 117 -0.151431
114 118 0.151422
112 120 -0.137190
111 119 0.137135
15 0.85577 eV
110 122 -0.434501
109 121 -0.434479
113 123 0.387796
114 124 0.387724
109 120 0.216922
110 119 -0.216921
113 115 -0.205730
114 116 0.205683
114 123 0.200892
113 124 -0.200849
113 116 -0.115908
114 115 -0.115774
110 120 -0.099953
109 119 -0.099933
109 122 -0.075597
110 121 0.075165
16 0.85577 eV
110 121 0.434517
109 122 -0.434502
113 124 -0.387826
114 123 0.387652
110 120 0.216926
109 119 0.216919
113 116 0.205720
114 115 0.205704
114 124 -0.200925
113 123 -0.200871
113 115 -0.115847
114 116 0.115768
110 119 -0.099986
109 120 0.099971
109 121 0.075556
110 122 0.075154
17 0.85581 eV
110 125 0.415829
109 126 -0.415693
112 123 -0.349206
111 124 -0.349176
112 124 0.255047
111 123 -0.255034
109 117 0.230602
110 118 -0.230598
111 116 0.208076
112 115 0.208031
109 125 0.155555
110 126 0.155538
112 116 -0.098832
111 115 0.098738
110 117 -0.076149
109 118 -0.076147
18 0.85581 eV
110 126 0.415751
109 125 0.415721
112 124 0.349230
111 123 -0.349203
112 123 0.255079
111 124 0.255071
110 117 0.230572
109 118 0.230559
112 116 0.208128
111 115 -0.208057
110 125 -0.155538
109 126 0.155505
112 115 0.098809
111 116 0.098772
110 118 -0.076155
109 117 0.076145
19 0.86162 eV
112 118 -0.339646
111 117 -0.338491
109 115 -0.310652
110 116 -0.306089
109 116 -0.301322
110 115 0.300504
111 118 0.270823
112 117 -0.269809
109 131 0.250082
110 132 -0.249819
111 130 -0.244286
112 129 0.244183
112 130 0.064136
111 129 0.064126
20 0.86162 eV
112 117 -0.340720
111 118 0.336975
110 115 -0.309699
109 116 0.307299
109 115 -0.301438
110 116 -0.300724
112 118 0.270522
111 117 0.269837
109 132 -0.250133
110 131 -0.250108
112 130 0.244196
111 129 0.244079
112 129 -0.064262
111 130 0.064118
21 0.86163 eV
113 120 0.322042
114 119 -0.319880
110 115 -0.315007
109 116 -0.314069
110 116 0.300412
109 115 -0.296173
114 120 -0.291094
113 119 -0.284410
109 128 0.251756
110 127 -0.251725
113 129 0.243937
114 130 -0.243683
113 130 0.057524
114 129 0.057507
22 0.86163 eV
113 119 0.334364
110 116 0.314788
109 115 -0.313502
114 120 0.307785
109 116 0.299421
110 115 0.296656
114 119 -0.288856
113 120 0.286520
109 127 0.251692
110 128 0.251597
113 130 -0.243865
114 129 -0.243709
113 129 0.057392
114 130 -0.057354
23 0.86163 eV
111 117 -0.425997
114 120 -0.424244
112 118 0.424007
113 119 0.408595
112 127 0.238435
111 128 -0.238113
114 131 0.230753
113 132 -0.230672
113 120 -0.117916
114 119 -0.095809
113 131 0.093926
114 132 0.093749
111 118 -0.091283
112 117 -0.090998
111 127 -0.082947
112 128 -0.082684
24 0.86163 eV
111 118 -0.426439
112 117 -0.424091
114 119 -0.419365
113 120 -0.413796
111 127 0.238464
112 128 0.238372
113 131 -0.230829
114 132 -0.230693
114 120 0.107148
113 119 -0.106439
114 131 0.093946
113 132 -0.093783
112 118 -0.092508
111 117 0.089795
112 127 0.083095
111 128 -0.082813
25 0.86283 eV
113 122 0.433469
114 121 -0.431450
110 123 -0.247929
109 124 0.245427
113 128 -0.226885
114 127 0.226838
110 124 0.226545
109 123 0.223738
114 122 -0.202028
113 121 -0.199957
113 127 -0.195006
114 128 -0.194957
110 130 0.184123
109 129 -0.184078
112 125 -0.123636
111 126 -0.121052
109 130 0.100207
110 129 0.100172
112 126 -0.062553
111 125 0.062457
111 132 -0.061485
112 131 0.061434
111 131 0.059019
112 132 0.058949
26 0.86283 eV
114 122 0.435436
113 121 0.430459
110 124 -0.246178
109 123 -0.242973
113 127 0.227404
114 128 0.227349
110 123 -0.226174
109 124 0.224179
114 121 -0.200994
113 122 0.200505
114 127 0.195095
113 128 -0.195066
110 129 -0.182965
109 130 -0.182923
111 125 -0.125898
112 126 0.123954
109 129 -0.100621
110 130 0.100445
112 132 -0.063376
111 131 -0.063169
111 126 -0.062907
112 125 -0.060391
112 131 0.059128
111 132 -0.058986
27 0.86284 eV
112 125 -0.461097
111 126 -0.457188
109 124 -0.354440
110 123 0.348241
112 131 0.291705
111 132 -0.291663
110 130 -0.220693
109 129 0.220302
114 121 -0.113081
113 122 0.111681
112 126 0.084499
111 125 -0.080276
113 128 -0.071566
114 127 0.071556
28 0.86284 eV
112 126 -0.461299
111 125 0.455382
110 124 -0.354010
109 123 -0.351790
111 131 0.291307
112 132 0.291250
110 129 -0.221546
109 130 -0.221458
113 121 -0.114160
114 122 -0.105224
111 126 -0.087213
112 125 -0.078332
113 127 -0.070222
114 128 -0.070143
29 0.86285 eV
109 123 0.437732
110 124 -0.433123
113 120 -0.231088
114 119 -0.228102
112 117 0.221174
111 118 0.211865
114 131 0.195183
113 132 -0.195117
111 117 0.194352
111 128 0.189058
112 127 -0.188841
114 120 -0.188059
112 118 -0.187053
113 119 0.184901
109 133 -0.176394
110 134 -0.176348
110 133 0.127637
109 134 -0.127389
109 124 -0.101205
110 123 -0.100313
111 127 -0.059006
112 128 -0.059005
114 132 -0.050181
113 131 -0.050002
30 0.86285 eV
110 123 0.436667
109 124 0.434141
113 119 0.231072
114 120 -0.228175
112 118 -0.217856
111 117 0.215208
113 131 0.195291
114 132 0.195091
112 117 -0.193655
113 120 0.189679
112 128 0.188998
111 127 0.188962
111 118 -0.187686
114 119 0.183214
109 134 -0.176646
110 133 0.176351
110 134 0.127560
109 133 0.127372
109 123 0.101277
110 124 -0.100582
111 128 0.059205
112 127 -0.059019
113 132 -0.050269
114 131 0.050131
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- Natural Orbital analysis -
-------------------------------------------------------------------------------
STATE NR. 1 0.85278 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.25004 Sum Eigv: 0.25004
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.25003 Sum Eigv: 0.50008
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.24997 Sum Eigv: 0.75004
Particle-Hole state: 4 Spin:1 Eigenvalue: 0.24995 Sum Eigv: 1.00000
STATE NR. 2 0.85278 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.25004 Sum Eigv: 0.25004
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.25003 Sum Eigv: 0.50007
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.24997 Sum Eigv: 0.75004
Particle-Hole state: 4 Spin:1 Eigenvalue: 0.24995 Sum Eigv: 1.00000
STATE NR. 3 0.85279 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.25081 Sum Eigv: 0.25081
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.25080 Sum Eigv: 0.50161
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.24920 Sum Eigv: 0.75081
Particle-Hole state: 4 Spin:1 Eigenvalue: 0.24919 Sum Eigv: 1.00000
STATE NR. 4 0.85279 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.25081 Sum Eigv: 0.25081
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.25080 Sum Eigv: 0.50161
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.24920 Sum Eigv: 0.75081
Particle-Hole state: 4 Spin:1 Eigenvalue: 0.24919 Sum Eigv: 1.00000
STATE NR. 5 0.85279 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.25081 Sum Eigv: 0.25081
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.25076 Sum Eigv: 0.50157
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.24924 Sum Eigv: 0.75082
Particle-Hole state: 4 Spin:1 Eigenvalue: 0.24918 Sum Eigv: 1.00000
STATE NR. 6 0.85279 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.25080 Sum Eigv: 0.25080
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.25077 Sum Eigv: 0.50158
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.24924 Sum Eigv: 0.75082
Particle-Hole state: 4 Spin:1 Eigenvalue: 0.24918 Sum Eigv: 1.00000
STATE NR. 7 0.85547 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.25827 Sum Eigv: 0.25827
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.25822 Sum Eigv: 0.51649
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.24172 Sum Eigv: 0.75821
Particle-Hole state: 4 Spin:1 Eigenvalue: 0.24170 Sum Eigv: 0.99991
STATE NR. 8 0.85547 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.25833 Sum Eigv: 0.25833
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.25826 Sum Eigv: 0.51659
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.24170 Sum Eigv: 0.75829
Particle-Hole state: 4 Spin:1 Eigenvalue: 0.24165 Sum Eigv: 0.99994
STATE NR. 9 0.85547 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.25085 Sum Eigv: 0.25085
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.25081 Sum Eigv: 0.50165
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.24917 Sum Eigv: 0.75083
Particle-Hole state: 4 Spin:1 Eigenvalue: 0.24908 Sum Eigv: 0.99991
STATE NR. 10 0.85547 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.25088 Sum Eigv: 0.25088
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.25086 Sum Eigv: 0.50174
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.24919 Sum Eigv: 0.75093
Particle-Hole state: 4 Spin:1 Eigenvalue: 0.24901 Sum Eigv: 0.99994
STATE NR. 11 0.85548 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.25811 Sum Eigv: 0.25811
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.25808 Sum Eigv: 0.51620
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.24188 Sum Eigv: 0.75808
Particle-Hole state: 4 Spin:1 Eigenvalue: 0.24187 Sum Eigv: 0.99995
STATE NR. 12 0.85548 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.25811 Sum Eigv: 0.25811
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.25805 Sum Eigv: 0.51617
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.24190 Sum Eigv: 0.75807
Particle-Hole state: 4 Spin:1 Eigenvalue: 0.24188 Sum Eigv: 0.99995
STATE NR. 13 0.85575 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.25749 Sum Eigv: 0.25749
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.25747 Sum Eigv: 0.51495
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.24251 Sum Eigv: 0.75746
Particle-Hole state: 4 Spin:1 Eigenvalue: 0.24249 Sum Eigv: 0.99995
STATE NR. 14 0.85575 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.25755 Sum Eigv: 0.25755
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.25743 Sum Eigv: 0.51498
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.24254 Sum Eigv: 0.75752
Particle-Hole state: 4 Spin:1 Eigenvalue: 0.24243 Sum Eigv: 0.99995
STATE NR. 15 0.85577 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.25177 Sum Eigv: 0.25177
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.25139 Sum Eigv: 0.50316
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.24841 Sum Eigv: 0.75158
Particle-Hole state: 4 Spin:1 Eigenvalue: 0.24838 Sum Eigv: 0.99995
STATE NR. 16 0.85577 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.25177 Sum Eigv: 0.25177
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.25143 Sum Eigv: 0.50320
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.24843 Sum Eigv: 0.75163
Particle-Hole state: 4 Spin:1 Eigenvalue: 0.24832 Sum Eigv: 0.99995
STATE NR. 17 0.85581 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.25807 Sum Eigv: 0.25807
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.25801 Sum Eigv: 0.51608
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.24196 Sum Eigv: 0.75804
Particle-Hole state: 4 Spin:1 Eigenvalue: 0.24191 Sum Eigv: 0.99995
STATE NR. 18 0.85581 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.25802 Sum Eigv: 0.25802
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.25796 Sum Eigv: 0.51599
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.24201 Sum Eigv: 0.75799
Particle-Hole state: 4 Spin:1 Eigenvalue: 0.24196 Sum Eigv: 0.99995
STATE NR. 19 0.86162 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.25248 Sum Eigv: 0.25248
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.25114 Sum Eigv: 0.50362
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.25019 Sum Eigv: 0.75381
Particle-Hole state: 4 Spin:1 Eigenvalue: 0.24607 Sum Eigv: 0.99988
STATE NR. 20 0.86162 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.25325 Sum Eigv: 0.25325
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.24985 Sum Eigv: 0.50310
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.24948 Sum Eigv: 0.75258
Particle-Hole state: 4 Spin:1 Eigenvalue: 0.24730 Sum Eigv: 0.99988
STATE NR. 21 0.86163 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.25322 Sum Eigv: 0.25322
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.25158 Sum Eigv: 0.50480
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.24944 Sum Eigv: 0.75424
Particle-Hole state: 4 Spin:1 Eigenvalue: 0.24560 Sum Eigv: 0.99984
STATE NR. 22 0.86163 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.26035 Sum Eigv: 0.26035
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.25219 Sum Eigv: 0.51254
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.24959 Sum Eigv: 0.76213
Particle-Hole state: 4 Spin:1 Eigenvalue: 0.23729 Sum Eigv: 0.99942
STATE NR. 23 0.86163 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.25880 Sum Eigv: 0.25880
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.25341 Sum Eigv: 0.51221
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.25177 Sum Eigv: 0.76398
Particle-Hole state: 4 Spin:1 Eigenvalue: 0.23542 Sum Eigv: 0.99940
STATE NR. 24 0.86163 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.25452 Sum Eigv: 0.25452
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.25127 Sum Eigv: 0.50579
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.24941 Sum Eigv: 0.75520
Particle-Hole state: 4 Spin:1 Eigenvalue: 0.24463 Sum Eigv: 0.99983
STATE NR. 25 0.86283 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.31838 Sum Eigv: 0.31838
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.31562 Sum Eigv: 0.63400
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.15790 Sum Eigv: 0.79191
Particle-Hole state: 4 Spin:1 Eigenvalue: 0.15534 Sum Eigv: 0.94725
Particle-Hole state: 5 Spin:1 Eigenvalue: 0.02668 Sum Eigv: 0.97393
Particle-Hole state: 6 Spin:1 Eigenvalue: 0.02598 Sum Eigv: 0.99991
STATE NR. 26 0.86283 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.31999 Sum Eigv: 0.31999
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.31522 Sum Eigv: 0.63521
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.15649 Sum Eigv: 0.79170
Particle-Hole state: 4 Spin:1 Eigenvalue: 0.15400 Sum Eigv: 0.94570
Particle-Hole state: 5 Spin:1 Eigenvalue: 0.02754 Sum Eigv: 0.97323
Particle-Hole state: 6 Spin:1 Eigenvalue: 0.02668 Sum Eigv: 0.99991
STATE NR. 27 0.86284 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.30879 Sum Eigv: 0.30879
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.30332 Sum Eigv: 0.61212
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.17774 Sum Eigv: 0.78986
Particle-Hole state: 4 Spin:1 Eigenvalue: 0.17333 Sum Eigv: 0.96319
Particle-Hole state: 5 Spin:1 Eigenvalue: 0.01898 Sum Eigv: 0.98217
STATE NR. 28 0.86284 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.31015 Sum Eigv: 0.31015
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.30017 Sum Eigv: 0.61032
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.17797 Sum Eigv: 0.78829
Particle-Hole state: 4 Spin:1 Eigenvalue: 0.17635 Sum Eigv: 0.96464
Particle-Hole state: 5 Spin:1 Eigenvalue: 0.01868 Sum Eigv: 0.98332
STATE NR. 29 0.86285 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.25139 Sum Eigv: 0.25139
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.24714 Sum Eigv: 0.49853
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.12950 Sum Eigv: 0.62803
Particle-Hole state: 4 Spin:1 Eigenvalue: 0.12693 Sum Eigv: 0.75496
Particle-Hole state: 5 Spin:1 Eigenvalue: 0.12583 Sum Eigv: 0.88079
Particle-Hole state: 6 Spin:1 Eigenvalue: 0.11909 Sum Eigv: 0.99988
STATE NR. 30 0.86285 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.25038 Sum Eigv: 0.25038
Particle-Hole state: 2 Spin:1 Eigenvalue: 0.24814 Sum Eigv: 0.49851
Particle-Hole state: 3 Spin:1 Eigenvalue: 0.13030 Sum Eigv: 0.62881
Particle-Hole state: 4 Spin:1 Eigenvalue: 0.12605 Sum Eigv: 0.75486
Particle-Hole state: 5 Spin:1 Eigenvalue: 0.12441 Sum Eigv: 0.87928
Particle-Hole state: 6 Spin:1 Eigenvalue: 0.12061 Sum Eigv: 0.99989
-------------------------------------------------------------------------------
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -211.945910075478082
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 13 x 12 x 13 23654592 0.0% 100.0% 0.0%
flops 13 x 13 x 22 99382140 0.0% 100.0% 0.0%
flops 13 x 1 x 13 262171728 0.0% 100.0% 0.0%
flops 13 x 13 x 32 433667520 0.0% 100.0% 0.0%
flops 351 x 117 x 18 2306322720 0.0% 100.0% 0.0%
flops 351 x 117 x 32 12300387840 0.0% 100.0% 0.0%
flops 13 x 18 x 13 27924245856 0.0% 100.0% 0.0%
flops 13 x 32 x 13 150064731648 0.0% 100.0% 0.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 193.414564E+09 0.0% 100.0% 0.0%
flops max/rank 26.322615E+09 0.0% 100.0% 0.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 19305300 0.0% 100.0% 0.0%
number of processed stacks 85584 0.0% 100.0% 0.0%
average stack size 0.0 225.6 0.0
marketing flops 193.894629E+09
-------------------------------------------------------------------------------
# multiplications 1981
max memory usage/rank 588.488704E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 190176
MPI messages size (bytes):
total size 37.858996E+09
min size 0.000000E+00
max size 328.536000E+03
average size 199.073469E+03
MPI breakdown and total messages size (bytes):
size <= 128 31316 0
128 < size <= 8192 1596 1493856
8192 < size <= 32768 41112 1096905888
32768 < size <= 131072 5632 452570976
131072 < size <= 4194304 110520 36309798720
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
*** WARNING in dbcsr_mm.F:294 :: Using a non-square number of MPI ranks ***
*** might lead to poor performance. Used ranks: 12 Suggested: 9 25 ***
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 9 12.
MP_Allreduce 6275 8.
MP_Alltoall 52699 29535.
MP_ISend 47544 78879.
MP_IRecv 47544 78085.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- GRID STATISTICS -
- -
-------------------------------------------------------------------------------
LP KERNEL BACKEND COUNT PERCENT
4 collocate general REF 34865100 50.07%
4 integrate general REF 34676640 49.80%
5 integrate general REF 94230 0.14%
0 collocate general REF 108 0.00%
0 integrate general REF 54 0.00%
1 integrate general REF 54 0.00%
-------------------------------------------------------------------------------
MEMORY| Estimated peak process memory [MiB] 565
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 25116 cutoff [a.u.] 140.00
count for grid 2: 28884 cutoff [a.u.] 46.67
count for grid 3: 49416 cutoff [a.u.] 15.56
count for grid 4: 35454 cutoff [a.u.] 5.19
total gridlevel count : 138870
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 344 536972.
MP_Allreduce 60538 52.
MP_Sync 46
MP_Alltoall 3703 4175572.
MP_SendRecv 4434 115200.
MP_ISendRecv 32560 366375.
MP_Wait 32950
MP_comm_split 42
MP_IRecv 390 26.
MP_Recv 305 106796.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- R E F E R E N C E S -
- -
-------------------------------------------------------------------------------
CP2K version 8.1, the CP2K developers group (2020).
CP2K is freely available from https://www.cp2k.org/ .
Kuehne,Thomas D.; Iannuzzi,Marcella; Del Ben,Mauro;
Rybkin,Vladimir V.; Seewald,Patrick; Stein,Frederick; Laino,Teodoro;
Khaliullin,Rustam Z.; Schuett,Ole; Schiffmann,Florian; Golze,Dorothea;
Wilhelm,Jan; Chulkov,Sergey; Bani-Hashemian,Mohammad Hossein;
Weber,Valery; Borstnik,Urban; Taillefumier,Mathieu;
Jakobovits,Alice Shoshana; Lazzaro,Alfio; Pabst,Hans; Mueller,Tiziano;
Schade,Robert; Guidon,Manuel; Andermatt,Samuel; Holmberg,Nico;
Schenter,Gregory K.; Hehn,Anna; Bussy,Augustin; Belleflamme,Fabian;
Tabacchi,Gloria; Gloess,Andreas; Lass,Michael; Bethune,Iain;
Mundy,Christopher J.; Plessl,Christian; Watkins,Matt;
VandeVondele,Joost; Krack,Matthias; Hutter,Juerg.
The Journal of Chemical Physics, 152 (19), (2020).
CP2K: An electronic structure and molecular dynamics software package -
Quickstep: Efficient and accurate electronic structure calculations.
https://doi.org/10.1063/5.0007045
Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost.
Electronic Structure Calculations on Graphics Processing Units, John
Wiley & Sons, Ltd, 173-190 (2016).
GPU-Accelerated Sparse Matrix-Matrix Multiplication for
Linear Scaling Density Functional Theory.
https://doi.org/10.1002/9781118670712.ch8
Borstnik, U; VandeVondele, J; Weber, V; Hutter, J.
PARALLEL COMPUTING, 40 (5-6), 47-58 (2014).
Sparse matrix multiplication: The distributed block-compressed sparse
row library.
https://doi.org/10.1016/j.parco.2014.03.012
Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J.
WIREs Comput Mol Sci., 4 (1), 15-25 (2014).
CP2K: atomistic simulations of condensed matter systems.
https://doi.org/10.1002/wcms.1159
VandeVondele, J; Hutter, J.
JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007).
Gaussian basis sets for accurate calculations on molecular systems in
gas and condensed phases.
https://doi.org/10.1063/1.2770708
Krack, M.
THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005).
Pseudopotentials for H to Kr optimized for gradient-corrected
exchange-correlation functionals.
https://doi.org/10.1007/s00214-005-0655-y
VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005).
QUICKSTEP: Fast and accurate density functional calculations using a
mixed Gaussian and plane waves approach.
https://doi.org/10.1016/j.cpc.2004.12.014
Frigo, M; Johnson, SG.
PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).
The design and implementation of FFTW3.
https://doi.org/10.1109/JPROC.2004.840301
Iannuzzi, M; Chassaing, T; Wallman, T; Hutter, J.
CHIMIA, 59 (7-8), 499-503 (2005).
Ground and excited state density functional calculations with the
Gaussian and augmented-plane-wave method.
https://doi.org/10.2533/000942905777676164
Martin,Richard L..
The Journal of Chemical Physics, 118 (11), 4775-4777 (2003).
Natural transition orbitals.
https://doi.org/10.1063/1.1558471
Hartwigsen, C; Goedecker, S; Hutter, J.
PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998).
Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
https://doi.org/10.1103/PhysRevB.58.3641
Lippert, G; Hutter, J; Parrinello, M.
MOLECULAR PHYSICS, 92 (3), 477-487 (1997).
A hybrid Gaussian and plane wave density functional scheme.
https://doi.org/10.1080/002689797170220
Perdew, JP; Burke, K; Ernzerhof, M.
PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996).
Generalized gradient approximation made simple.
https://doi.org/10.1103/PhysRevLett.77.3865
Goedecker, S; Teter, M; Hutter, J.
PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996).
Separable dual-space Gaussian pseudopotentials.
https://doi.org/10.1103/PhysRevB.54.1703
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 1.06 1.10 29950.88 29950.92
qs_forces 1 2.0 0.00 0.00 29896.05 29896.09
qs_energies 1 3.0 0.00 0.00 29871.11 29871.23
qs_energies_properties 1 4.0 0.00 0.00 25988.15 25988.23
tddfpt 1 5.0 0.00 0.00 25988.15 25988.23
tddfpt_davidson_solver 2 6.0 0.01 0.05 20973.94 20973.98
tddfpt_compute_Aop_evects 12 7.0 0.00 0.00 13896.87 13897.24
fhxc_kernel 12 8.0 0.01 0.01 12219.78 12220.12
cp_dbcsr_sm_fm_multiply 1842 8.3 0.07 0.12 7532.42 7787.64
dbcsr_complete_redistribute 5356 10.1 0.42 0.51 6505.30 6693.54
cp_fm_syevd 51 7.4 0.00 0.00 5967.22 5968.35
cp_fm_syevd_base 51 8.6 4785.03 5801.96 4785.03 5801.96
qs_rho_update_rho 370 8.9 0.00 0.00 5127.85 5134.54
calculate_rho_elec 370 9.9 0.27 0.31 5127.85 5134.54
copy_dbcsr_to_fm 2249 9.0 0.03 0.08 4977.67 5041.59
integrate_v_rspace 369 9.0 0.26 0.38 4714.87 5008.05
tddfpt_orthonormalize_psi1_psi 13 6.9 0.08 0.08 4543.49 4544.32
grid_collocate_task_list 370 10.9 4068.06 4353.88 4068.06 4353.88
grid_integrate_task_list 369 10.0 4017.41 4307.43 4017.41 4307.43
tddfpt_print_nto_analysis 1 6.0 0.01 0.01 4280.54 4280.63
eigensolver 9 7.1 0.00 0.00 4046.61 4046.99
scf_env_do_scf 1 4.0 0.00 0.00 3853.36 3853.44
scf_env_do_scf_inner_loop 8 5.0 0.00 0.00 3853.36 3853.44
qs_scf_new_mos 8 6.0 0.00 0.00 3623.64 3629.85
mp_sum_dv 56353 9.0 3118.53 3146.28 3118.53 3146.28
cp_fm_trace_a1b1t1 55545 8.0 0.69 0.71 3057.24 3072.71
copy_fm_to_dbcsr 3107 9.1 0.02 0.06 2774.62 2958.97
mp_alltoall_d11v 22815 11.3 2451.92 2610.06 2451.92 2610.06
mp_alltoall_i11v 18317 11.1 2159.44 2162.02 2159.44 2162.02
cp_fm_redistribute_end 51 8.4 1074.31 1847.47 1076.62 1847.80
project_vector 266 7.0 0.01 0.01 1832.35 1842.03
tddfpt_apply_energy_diff 12 8.0 0.00 0.00 1677.09 1677.25
mp_waitall_1 127648 14.1 1453.54 1674.50 1453.54 1674.50
dbcsr_multiply_generic 1981 10.1 0.07 0.08 1545.13 1620.56
mp_cart_sub 4500 11.0 1496.10 1497.71 1496.10 1497.71
mp_alltoall_i22 7605 11.0 1143.16 1473.02 1143.16 1473.02
cp_dbcsr_sm_fm_multiply_core 1842 9.3 0.00 0.01 1395.69 1463.78
tddfpt_compute_residual_vects 10 7.0 0.01 0.01 1429.59 1430.31
rs_pw_transfer 2960 11.5 0.04 0.07 1026.01 1310.71
dbcsr_desymmetrize_deep 2249 10.0 0.06 0.08 1246.55 1308.51
density_rs2pw 370 10.9 0.03 0.10 1035.19 1303.77
cp_gemm 2740 8.2 0.01 0.01 1063.95 1087.26
cp_gemm_fm_gemm 2740 9.2 0.00 0.01 1063.95 1087.26
cp_fm_gemm 2740 10.2 1063.94 1087.25 1063.94 1087.25
tddfpt_compute_ritz_vects 12 7.0 0.81 1.11 913.97 914.53
hybrid_alltoall_any 6211 13.0 0.06 0.08 750.80 862.85
pw_transfer 4441 11.3 0.18 0.20 783.50 813.56
fft_wrap_pw1pw2 3703 12.4 0.01 0.02 783.10 813.16
fft3d_ps 3703 14.4 5.40 14.36 780.69 810.76
mp_alltoall_z22v 3703 16.4 759.93 789.88 759.93 789.88
potential_pw2rs 369 10.0 0.05 0.05 697.20 703.71
make_m2s 3962 11.1 0.03 0.03 648.05 670.85
make_images 3962 12.1 0.11 0.12 647.99 670.78
rs_pw_transfer_RS2PW_140 372 12.9 7.42 21.85 352.92 622.75
mp_cart_create 2254 11.0 501.27 617.75 501.27 617.75
-------------------------------------------------------------------------------
The number of warnings for this run is : 1
-------------------------------------------------------------------------------
**** **** ****** ** PROGRAM ENDED AT 2021-03-12 10:31:25.517
***** ** *** *** ** PROGRAM RAN ON
** **** ****** PROGRAM RAN BY
***** ** ** ** ** PROGRAM PROCESS ID 3945
**** ** ******* ** PROGRAM STOPPED IN