[CP2K-user] OT produces negative gap for 1eV gapped semiconductor?
Nicholas Winner
nwi... at berkeley.edu
Fri Jun 4 02:22:04 UTC 2021
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DBCSR| CPU Multiplication driver BLAS
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| Split modifier for TAS multiplication algorithm 1.0E+00
**** **** ****** ** PROGRAM STARTED AT 2021-06-02 15:14:58.142
***** ** *** *** ** PROGRAM STARTED ON c455-072.stampede2.tacc.utexas
** **** ****** PROGRAM STARTED BY nwinner
***** ** ** ** ** PROGRAM PROCESS ID 16162
**** ** ******* ** PROGRAM STARTED IN /scratch/06388/nwinner/cp2k/BeSiP2/bl
ock_2021-05-10-23-45-05-654439/launch
er_2021-05-17-06-16-26-528211
CP2K| version string: CP2K version 8.0 (Development Version)
CP2K| source code revision number: git:d739179
CP2K| cp2kflags: omp libint fftw3 parallel mpi3 scalapack mkl
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Tue Oct 27 16:10:45 CDT 2020
CP2K| Program compiled on c506-074.stampede2.tacc.utexas.edu
CP2K| Program compiled for stampede2
CP2K| Data directory path /work/06388/nwinner/stampede2/build/cp2k-6.1.0/dat
CP2K| Input file name cp2k.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_MOLOPT
GLOBAL| Potential file name GTH_POTENTIALS
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name Defect-GGA-FW-2
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. SL
GLOBAL| Run type ENERGY
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths T
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 1024
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name Intel(R) Xeon Phi(TM) CPU 7250 @ 1.40GHz
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 98698220 98698220 98698220 98698220
MEMORY| MemFree 76435944 75104432 84461612 82162284
MEMORY| Buffers 0 0 0 0
MEMORY| Cached 1007680 602288 1007680 723412
MEMORY| Slab 12603028 5074616 14191852 7422960
MEMORY| SReclaimable 679280 517792 1533928 1296292
MEMORY| MemLikelyFree 78122904 76870664 86691992 84181989
*** 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]: 1615.315882
CELL_TOP| Vector a [angstrom -5.139 5.139 10.194 |a| = 12.519230
CELL_TOP| Vector b [angstrom 5.139 -5.139 10.194 |b| = 12.519230
CELL_TOP| Vector c [angstrom 7.709 7.709 -15.290 |c| = 18.778845
CELL_TOP| Angle (b,c), alpha [degree]: 131.527744
CELL_TOP| Angle (a,c), beta [degree]: 131.527744
CELL_TOP| Angle (a,b), gamma [degree]: 70.975934
CELL_TOP| Numerically orthorhombic: NO
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 1615.315882
CELL| Vector a [angstrom]: -5.139 5.139 10.194 |a| = 12.519230
CELL| Vector b [angstrom]: 5.139 -5.139 10.194 |b| = 12.519230
CELL| Vector c [angstrom]: 7.709 7.709 -15.290 |c| = 18.778845
CELL| Angle (b,c), alpha [degree]: 131.527744
CELL| Angle (a,c), beta [degree]: 131.527744
CELL| Angle (a,b), gamma [degree]: 70.975934
CELL| Numerically orthorhombic: NO
CELL_REF| Volume [angstrom^3]: 1615.315882
CELL_REF| Vector a [angstrom -5.139 5.139 10.194 |a| = 12.519230
CELL_REF| Vector b [angstrom 5.139 -5.139 10.194 |b| = 12.519230
CELL_REF| Vector c [angstrom 7.709 7.709 -15.290 |c| = 18.778845
CELL_REF| Angle (b,c), alpha [degree]: 131.527744
CELL_REF| Angle (a,c), beta [degree]: 131.527744
CELL_REF| Angle (a,b), gamma [degree]: 70.975934
CELL_REF| Numerically orthorhombic: NO
*******************************************************************************
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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) **
** **
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DFT| Spin unrestricted (spin-polarized) Kohn-Sham calculation UKS
DFT| Multiplicity 1
DFT| Number of spin states 2
DFT| Charge 3
DFT| Self-interaction correction (SIC) NO
DFT| Cutoffs: density 1.000000E-10
DFT| gradient 1.000000E-10
DFT| tau 1.000000E-10
DFT| cutoff_smoothing_range 0.000000E+00
DFT| XC density smoothing NONE
DFT| XC derivatives PW
FUNCTIONAL| ROUTINE=NEW
FUNCTIONAL| PBE:
FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
FUNCTIONAL| pp. 3865-3868, (1996){spin polarized}
QS| Method: GPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 5
QS| Density cutoff [a.u.]: 375.0
QS| Multi grid cutoff [a.u.]: 1) grid level 375.0
QS| 2) grid level 125.0
QS| 3) grid level 41.7
QS| 4) grid level 13.9
QS| 5) grid level 4.6
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 25.0
QS| Interaction thresholds: eps_pgf_orb: 1.0E-20
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-22
QS| eps_rho_gspace: 1.0E-20
QS| eps_rho_rspace: 1.0E-20
QS| eps_gvg_rspace: 1.0E-12
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 1.0E-12
ATOMIC KIND INFORMATION
1. Atomic kind: Be_1 Number of atoms: 24
Orbital Basis Set TZVP-MOLOPT-SR-GTH-q4
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 6
Number of Cartesian basis functions: 7
Number of spherical basis functions: 7
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 14.927410 -0.767589
6.934612 -0.919194
2.222208 -0.492373
0.732914 -0.092184
0.225007 -0.020063
0.074144 -0.023389
1 2 3s 14.927410 0.371103
6.934612 0.448804
2.222208 0.402349
0.732914 0.058729
0.225007 -0.100273
0.074144 -0.066563
1 3 4s 14.927410 0.622998
6.934612 0.737182
2.222208 -0.092306
0.732914 0.049736
0.225007 0.312771
0.074144 -0.084403
1 4 5s 14.927410 -0.869572
6.934612 -1.605167
2.222208 1.566958
0.732914 -1.015211
0.225007 0.063577
0.074144 -0.002875
1 5 3px 14.927410 -0.548764
6.934612 -0.194229
2.222208 -0.267568
0.732914 -0.288326
0.225007 -0.122904
0.074144 -0.014789
1 5 3py 14.927410 -0.548764
6.934612 -0.194229
2.222208 -0.267568
0.732914 -0.288326
0.225007 -0.122904
0.074144 -0.014789
1 5 3pz 14.927410 -0.548764
6.934612 -0.194229
2.222208 -0.267568
0.732914 -0.288326
0.225007 -0.122904
0.074144 -0.014789
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: 4.733728
Electronic configuration (s p d ...): 4
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.325000 -24.067467 17.279022 -3.339106 0.165549
2. Atomic kind: Si_1 Number of atoms: 24
Orbital Basis Set DZVP-MOLOPT-SR-GTH-q4
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 4
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 1.256768 0.294045
0.506394 -0.015884
0.238884 -0.207657
0.087337 -0.036225
1 2 3s 1.256768 -1.532347
0.506394 0.524539
0.238884 0.025013
0.087337 -0.052203
1 3 3px 1.256768 0.152274
0.506394 -0.154145
0.238884 -0.115581
0.087337 -0.028372
1 3 3py 1.256768 0.152274
0.506394 -0.154145
0.238884 -0.115581
0.087337 -0.028372
1 3 3pz 1.256768 0.152274
0.506394 -0.154145
0.238884 -0.115581
0.087337 -0.028372
1 4 4px 1.256768 0.313378
0.506394 -0.415360
0.238884 -0.022539
0.087337 0.078473
1 4 4py 1.256768 0.313378
0.506394 -0.415360
0.238884 -0.022539
0.087337 0.078473
1 4 4pz 1.256768 0.313378
0.506394 -0.415360
0.238884 -0.022539
0.087337 0.078473
1 5 4dx2 1.256768 0.325879
0.506394 0.163831
0.238884 0.044076
0.087337 0.010608
1 5 4dxy 1.256768 0.564439
0.506394 0.283764
0.238884 0.076342
0.087337 0.018373
1 5 4dxz 1.256768 0.564439
0.506394 0.283764
0.238884 0.076342
0.087337 0.018373
1 5 4dy2 1.256768 0.325879
0.506394 0.163831
0.238884 0.044076
0.087337 0.010608
1 5 4dyz 1.256768 0.564439
0.506394 0.283764
0.238884 0.076342
0.087337 0.018373
1 5 4dz2 1.256768 0.325879
0.506394 0.163831
0.238884 0.044076
0.087337 0.010608
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
3. Atomic kind: P_2 Number of atoms: 1
Orbital Basis Set DZVP-MOLOPT-SR-GTH-q5
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 4
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 1.631862 0.315960
0.708433 -0.011644
0.284968 -0.248059
0.098012 -0.033509
1 2 3s 1.631862 0.419007
0.708433 0.005279
0.284968 -0.282133
0.098012 0.197813
1 3 3px 1.631862 0.226606
0.708433 -0.227650
0.284968 -0.167400
0.098012 -0.028303
1 3 3py 1.631862 0.226606
0.708433 -0.227650
0.284968 -0.167400
0.098012 -0.028303
1 3 3pz 1.631862 0.226606
0.708433 -0.227650
0.284968 -0.167400
0.098012 -0.028303
1 4 4px 1.631862 0.384208
0.708433 -0.392252
0.284968 -0.044799
0.098012 0.090234
1 4 4py 1.631862 0.384208
0.708433 -0.392252
0.284968 -0.044799
0.098012 0.090234
1 4 4pz 1.631862 0.384208
0.708433 -0.392252
0.284968 -0.044799
0.098012 0.090234
1 5 4dx2 1.631862 0.468049
0.708433 0.312960
0.284968 0.088381
0.098012 0.007956
1 5 4dxy 1.631862 0.810685
0.708433 0.542063
0.284968 0.153081
0.098012 0.013780
1 5 4dxz 1.631862 0.810685
0.708433 0.542063
0.284968 0.153081
0.098012 0.013780
1 5 4dy2 1.631862 0.468049
0.708433 0.312960
0.284968 0.088381
0.098012 0.007956
1 5 4dyz 1.631862 0.810685
0.708433 0.542063
0.284968 0.153081
0.098012 0.013780
1 5 4dz2 1.631862 0.468049
0.708433 0.312960
0.284968 0.088381
0.098012 0.007956
The atoms of this atomic kind are GHOST atoms!
4. Atomic kind: P_1 Number of atoms: 47
Orbital Basis Set DZVP-MOLOPT-SR-GTH-q5
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 4
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 1.631862 0.315960
0.708433 -0.011644
0.284968 -0.248059
0.098012 -0.033509
1 2 3s 1.631862 0.419007
0.708433 0.005279
0.284968 -0.282133
0.098012 0.197813
1 3 3px 1.631862 0.226606
0.708433 -0.227650
0.284968 -0.167400
0.098012 -0.028303
1 3 3py 1.631862 0.226606
0.708433 -0.227650
0.284968 -0.167400
0.098012 -0.028303
1 3 3pz 1.631862 0.226606
0.708433 -0.227650
0.284968 -0.167400
0.098012 -0.028303
1 4 4px 1.631862 0.384208
0.708433 -0.392252
0.284968 -0.044799
0.098012 0.090234
1 4 4py 1.631862 0.384208
0.708433 -0.392252
0.284968 -0.044799
0.098012 0.090234
1 4 4pz 1.631862 0.384208
0.708433 -0.392252
0.284968 -0.044799
0.098012 0.090234
1 5 4dx2 1.631862 0.468049
0.708433 0.312960
0.284968 0.088381
0.098012 0.007956
1 5 4dxy 1.631862 0.810685
0.708433 0.542063
0.284968 0.153081
0.098012 0.013780
1 5 4dxz 1.631862 0.810685
0.708433 0.542063
0.284968 0.153081
0.098012 0.013780
1 5 4dy2 1.631862 0.468049
0.708433 0.312960
0.284968 0.088381
0.098012 0.007956
1 5 4dyz 1.631862 0.810685
0.708433 0.542063
0.284968 0.153081
0.098012 0.013780
1 5 4dz2 1.631862 0.468049
0.708433 0.312960
0.284968 0.088381
0.098012 0.007956
GTH Potential information for GTH-PBE-q5
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: 2.704164
Electronic configuration (s p d ...): 2 3
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.430000 -5.875943
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.396377 11.008862 -3.470356
-3.470356 4.480210
1 0.448298 3.056064
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 4
- Atoms: 96
- Shell sets: 96
- Shells: 480
- Primitive Cartesian functions: 432
- Cartesian basis functions: 1176
- Spherical basis functions: 1104
Maximum angular momentum of- Orbital basis functions: 2
- Local part of the GTH pseudopotential: 6
- 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 Be 4 7.708821 7.708128 5.086829 4.0000 9.0122
2 1 Be 4 -2.564955 7.702500 5.090441 4.0000 9.0122
3 1 Be 4 -0.000589 10.269147 0.004119 4.0000 9.0122
4 1 Be 4 5.138256 10.272929 0.008429 4.0000 9.0122
5 1 Be 4 5.131929 0.004943 -0.004884 4.0000 9.0122
6 1 Be 4 2.564244 7.704279 5.089576 4.0000 9.0122
7 1 Be 4 10.271426 5.132598 -0.003322 4.0000 9.0122
8 1 Be 4 0.008608 5.144180 0.000544 4.0000 9.0122
9 1 Be 4 7.700835 2.565220 5.101243 4.0000 9.0122
10 1 Be 4 7.706613 7.702317 -5.089380 4.0000 9.0122
11 1 Be 4 2.568775 2.573119 5.087501 4.0000 9.0122
12 1 Be 4 5.146524 5.135228 -0.005480 4.0000 9.0122
13 1 Be 4 0.005600 2.574702 2.541910 4.0000 9.0122
14 1 Be 4 2.563951 5.139097 -2.556685 4.0000 9.0122
15 1 Be 4 5.138871 7.712637 -7.636039 4.0000 9.0122
16 1 Be 4 2.577559 0.003997 7.649697 4.0000 9.0122
17 1 Be 4 5.142496 2.560170 2.549061 4.0000 9.0122
18 1 Be 4 7.700302 5.139535 -2.553850 4.0000 9.0122
19 1 Be 4 -2.564149 5.139892 7.653593 4.0000 9.0122
20 1 Be 4 -0.001048 7.716176 2.541871 4.0000 9.0122
21 1 Be 4 2.561445 10.276387 -2.542864 4.0000 9.0122
22 1 Be 4 0.003335 2.578642 12.739504 4.0000 9.0122
23 1 Be 4 2.578898 5.140593 7.648480 4.0000 9.0122
24 1 Be 4 5.139102 7.713017 2.539396 4.0000 9.0122
25 2 Si 14 0.006916 -0.004012 5.102819 4.0000 28.0855
26 2 Si 14 2.564319 2.562737 -0.005097 4.0000 28.0855
27 2 Si 14 5.142151 5.147282 -5.091893 4.0000 28.0855
28 2 Si 14 2.576389 -2.562305 10.194481 4.0000 28.0855
29 2 Si 14 5.144315 0.006868 5.101897 4.0000 28.0855
30 2 Si 14 7.718622 2.570568 0.000381 4.0000 28.0855
31 2 Si 14 5.130131 10.274092 -5.098227 4.0000 28.0855
32 2 Si 14 -0.009367 5.135767 5.095809 4.0000 28.0855
33 2 Si 14 2.562575 7.708263 -0.007144 4.0000 28.0855
34 2 Si 14 0.008067 -0.003249 15.295376 4.0000 28.0855
35 2 Si 14 2.566670 2.561669 10.188205 4.0000 28.0855
36 2 Si 14 5.145660 5.131962 5.094366 4.0000 28.0855
37 2 Si 14 2.576840 0.002731 2.554694 4.0000 28.0855
38 2 Si 14 5.132469 2.562456 -2.550706 4.0000 28.0855
39 2 Si 14 7.712762 5.148141 -7.643823 4.0000 28.0855
40 2 Si 14 5.145470 -2.561977 7.646696 4.0000 28.0855
41 2 Si 14 7.709812 -0.009685 2.546189 4.0000 28.0855
42 2 Si 14 10.280080 2.560677 -2.544199 4.0000 28.0855
43 2 Si 14 0.003413 2.561419 7.649919 4.0000 28.0855
44 2 Si 14 2.574152 5.135543 2.540275 4.0000 28.0855
45 2 Si 14 5.133757 7.707269 -2.556728 4.0000 28.0855
46 2 Si 14 2.559873 -0.001872 12.743660 4.0000 28.0855
47 2 Si 14 5.133669 2.574976 7.638820 4.0000 28.0855
48 2 Si 14 7.699476 5.136100 2.545923 4.0000 28.0855
49 3 P 15 -1.275685 1.364389 3.826009 0.0000 30.9738
50 4 P 15 1.280299 3.926156 -1.267078 5.0000 30.9738
51 4 P 15 3.852023 6.496616 -6.379641 5.0000 30.9738
52 4 P 15 1.291394 -1.209519 8.912181 5.0000 30.9738
53 4 P 15 3.856983 1.369053 3.816037 5.0000 30.9738
54 4 P 15 6.422023 3.924090 -1.267820 5.0000 30.9738
55 4 P 15 -3.845024 3.927952 8.918946 5.0000 30.9738
56 4 P 15 -1.286582 6.506595 3.830778 5.0000 30.9738
57 4 P 15 1.281760 9.077512 -1.267560 5.0000 30.9738
58 4 P 15 -1.275909 1.357463 14.015363 5.0000 30.9738
59 4 P 15 1.285965 3.921708 8.918146 5.0000 30.9738
60 4 P 15 3.855998 6.497780 3.813329 5.0000 30.9738
61 4 P 15 1.366695 1.287878 6.379282 5.0000 30.9738
62 4 P 15 3.930445 3.861227 1.267039 5.0000 30.9738
63 4 P 15 6.499258 6.433681 -3.821673 5.0000 30.9738
64 4 P 15 3.929111 -1.281153 11.476822 5.0000 30.9738
65 4 P 15 6.501591 1.282987 6.380843 5.0000 30.9738
66 4 P 15 9.062475 3.860035 1.274763 5.0000 30.9738
67 4 P 15 -1.199558 3.860094 11.466161 5.0000 30.9738
68 4 P 15 1.358939 6.433387 6.371830 5.0000 30.9738
69 4 P 15 3.938869 8.998028 1.279267 5.0000 30.9738
70 4 P 15 1.360183 1.280233 16.555922 5.0000 30.9738
71 4 P 15 3.937886 3.853383 11.460147 5.0000 30.9738
72 4 P 15 6.501623 6.425052 6.361096 5.0000 30.9738
73 4 P 15 1.214483 1.291995 1.273914 5.0000 30.9738
74 4 P 15 3.774539 3.851117 -3.831716 5.0000 30.9738
75 4 P 15 6.339420 6.429999 -8.916257 5.0000 30.9738
76 4 P 15 3.773555 -1.277275 6.365455 5.0000 30.9738
77 4 P 15 6.347506 1.280333 1.283123 5.0000 30.9738
78 4 P 15 8.915666 3.855037 -3.812651 5.0000 30.9738
79 4 P 15 -1.360728 3.844440 6.370399 5.0000 30.9738
80 4 P 15 1.212176 6.426826 1.265826 5.0000 30.9738
81 4 P 15 3.772986 9.002553 -3.822171 5.0000 30.9738
82 4 P 15 1.202917 1.276342 11.465148 5.0000 30.9738
83 4 P 15 3.769342 3.853860 6.364755 5.0000 30.9738
84 4 P 15 6.356019 6.420525 1.275418 5.0000 30.9738
85 4 P 15 3.850622 1.215245 -1.279417 5.0000 30.9738
86 4 P 15 6.416771 3.772413 -6.376210 5.0000 30.9738
87 4 P 15 8.997138 6.351028 -11.459607 5.0000 30.9738
88 4 P 15 6.418401 -1.369123 3.826963 5.0000 30.9738
89 4 P 15 8.987481 1.205316 -1.266510 5.0000 30.9738
90 4 P 15 11.560180 3.767951 -6.368228 5.0000 30.9738
91 4 P 15 1.289241 3.768603 3.825344 5.0000 30.9738
92 4 P 15 3.863740 6.346787 -1.270793 5.0000 30.9738
93 4 P 15 6.429909 8.914189 -6.363292 5.0000 30.9738
94 4 P 15 3.848978 1.199990 8.915697 5.0000 30.9738
95 4 P 15 6.417950 3.769273 3.824328 5.0000 30.9738
96 4 P 15 8.996492 6.352167 -1.266409 5.0000 30.9738
SCF PARAMETERS Density guess: RESTART
--------------------------------------------------------
max_scf: 20
max_scf_history: 0
max_diis: 15
--------------------------------------------------------
eps_scf: 1.00E-06
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
--------------------------------------------------------
Outer loop SCF in use
No variables optimised in outer loop
eps_scf 1.00E-06
max_scf 20
No outer loop optimization
step_size 5.00E-01
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 1024 processors
PW_GRID| Real space group dimensions 32 32
PW_GRID| the grid is blocked: YES
PW_GRID| Cutoff [a.u.] 375.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -105 104 Points: 210
PW_GRID| Bounds 2 -105 104 Points: 210
PW_GRID| Bounds 3 -157 157 Points: 315
PW_GRID| Volume element (a.u.^3) 0.7847E-03 Volume (a.u.^3) 10900.6920
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 13565.9 14700 11340
PW_GRID| G-Rays 64.6 70 54
PW_GRID| Real Space Points 13565.9 14700 11340
PW_GRID| Information for grid number 2
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 1024 processors
PW_GRID| Real space group dimensions 32 32
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 125.0
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 -90 89 Points: 180
PW_GRID| Volume element (a.u.^3) 0.4206E-02 Volume (a.u.^3) 10900.6920
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 2531.2 8400 0
PW_GRID| G-Rays 21.1 70 0
PW_GRID| Real Space Points 2531.2 2880 1620
PW_GRID| Information for grid number 3
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 1024 processors
PW_GRID| Real space group dimensions 32 32
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 41.7
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -35 34 Points: 70
PW_GRID| Bounds 2 -35 34 Points: 70
PW_GRID| Bounds 3 -52 52 Points: 105
PW_GRID| Volume element (a.u.^3) 0.2119E-01 Volume (a.u.^3) 10900.6920
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 502.4 4900 0
PW_GRID| G-Rays 7.2 70 0
PW_GRID| Real Space Points 502.4 945 420
PW_GRID| Information for grid number 4
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 1024 processors
PW_GRID| Real space group dimensions 32 32
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 13.9
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 -30 29 Points: 60
PW_GRID| Volume element (a.u.^3) 0.1135 Volume (a.u.^3) 10900.6920
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 93.8 2800 0
PW_GRID| G-Rays 2.3 70 0
PW_GRID| Real Space Points 93.8 240 60
PW_GRID| Information for grid number 5
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 1024 processors
PW_GRID| Real space group dimensions 32 32
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 4.6
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 -17 17 Points: 35
PW_GRID| Volume element (a.u.^3) 0.5407 Volume (a.u.^3) 10900.6920
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 19.7 1680 0
PW_GRID| G-Rays 0.8 70 0
PW_GRID| Real Space Points 19.7 35 0
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -105 104 Points: 210
RS_GRID| Bounds 2 -105 104 Points: 210
RS_GRID| Bounds 3 -157 157 Points: 315
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
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 -90 89 Points: 180
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -35 34 Points: 70
RS_GRID| Bounds 2 -35 34 Points: 70
RS_GRID| Bounds 3 -52 52 Points: 105
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 -30 29 Points: 60
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 5
RS_GRID| Bounds 1 -12 11 Points: 24
RS_GRID| Bounds 2 -12 11 Points: 24
RS_GRID| Bounds 3 -17 17 Points: 35
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
Spin 1
Number of electrons: 212
Number of occupied orbitals: 212
Number of molecular orbitals: 212
Spin 2
Number of electrons: 212
Number of occupied orbitals: 212
Number of molecular orbitals: 212
Number of orbital functions: 1104
Number of independent orbital functions: 1104
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.15E+00 7.0 0.00055223 -757.8843489454 -7.58E+02
2 OT LS 0.60E+00 8.2 -757.9034373050
3 OT CG 0.60E+00 14.4 0.00068639 -757.9327727197 -4.84E-02
4 OT LS 0.27E+00 8.5 -757.9152725813
5 OT CG 0.27E+00 14.2 0.00060917 -757.9659170433 -3.31E-02
6 OT LS 0.32E+00 8.5 -757.9928986837
7 OT CG 0.32E+00 14.2 0.00051277 -757.9935657937 -2.76E-02
8 OT LS 0.23E+00 8.5 -758.0052509803
9 OT CG 0.23E+00 14.2 0.00038612 -758.0075111311 -1.39E-02
10 OT LS 0.31E+00 8.5 -758.0176054325
11 OT CG 0.31E+00 14.2 0.00034543 -758.0184268109 -1.09E-02
12 OT LS 0.27E+00 8.5 -758.0257406789
13 OT CG 0.27E+00 14.3 0.00028567 -758.0259399421 -7.51E-03
14 OT LS 0.29E+00 8.5 -758.0313849013
15 OT CG 0.29E+00 14.2 0.00026065 -758.0314039868 -5.46E-03
16 OT LS 0.32E+00 8.5 -758.0364798062
17 OT CG 0.32E+00 14.2 0.00023605 -758.0365484404 -5.14E-03
18 OT LS 0.29E+00 8.5 -758.0402128666
19 OT CG 0.29E+00 14.2 0.00019810 -758.0402776276 -3.73E-03
20 OT LS 0.30E+00 8.5 -758.0430275504
Leaving inner SCF loop after reaching 20 steps.
Electronic density on regular grids: -424.0000000000 -0.0000000000
Core density on regular grids: 427.0000000000 -0.0000000000
Total charge density on r-space grids: 3.0000000000
Total charge density g-space grids: 3.0000000000
Overlap energy of the core charge distribution: 0.00000000155627
Self energy of the core charge distribution: -1350.33808393801428
Core Hamiltonian energy: 227.80233477842091
Hartree energy: 540.07384095180441
Exchange-correlation energy: -175.58111934419395
Total energy: -758.04302755042659
outer SCF iter = 1 RMS gradient = 0.20E-03 energy = -758.0430275504
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.15E+00 22.9 0.00018397 -758.0430335039 -2.76E-03
2 OT LS 0.16E+00 8.2 -758.0443142461
3 OT CG 0.16E+00 13.9 0.00012074 -758.0443220704 -1.29E-03
4 OT LS 0.37E+00 8.2 -758.0451888339
5 OT CG 0.37E+00 13.8 0.00012939 -758.0455883077 -1.27E-03
6 OT LS 0.29E+00 8.2 -758.0466376817
7 OT CG 0.29E+00 13.8 0.00011161 -758.0467258502 -1.14E-03
8 OT LS 0.28E+00 8.2 -758.0475279090
9 OT CG 0.28E+00 13.8 0.00010842 -758.0475301128 -8.04E-04
10 OT LS 0.33E+00 8.2 -758.0484184847
11 OT CG 0.33E+00 13.9 0.00010957 -758.0484450533 -9.15E-04
12 OT LS 0.30E+00 8.2 -758.0492660458
13 OT CG 0.30E+00 13.9 0.00009553 -758.0492783730 -8.33E-04
14 OT LS 0.31E+00 8.2 -758.0499394689
15 OT CG 0.31E+00 14.0 0.00009991 -758.0499407238 -6.62E-04
16 OT LS 0.37E+00 8.5 -758.0507799446
17 OT CG 0.37E+00 14.3 0.00010300 -758.0508014602 -8.61E-04
18 OT LS 0.21E+00 8.5 -758.0510151538
19 OT CG 0.21E+00 14.2 0.00007325 -758.0513193490 -5.18E-04
20 OT LS 0.42E+00 8.5 -758.0517123724
Leaving inner SCF loop after reaching 20 steps.
Electronic density on regular grids: -424.0000000000 -0.0000000000
Core density on regular grids: 427.0000000000 -0.0000000000
Total charge density on r-space grids: 3.0000000000
Total charge density g-space grids: 3.0000000000
Overlap energy of the core charge distribution: 0.00000000155627
Self energy of the core charge distribution: -1350.33808393801428
Core Hamiltonian energy: 227.79143885856672
Hartree energy: 540.07974309590793
Exchange-correlation energy: -175.58481039038389
Total energy: -758.05171237236732
outer SCF iter = 2 RMS gradient = 0.73E-04 energy = -758.0517123724
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.15E+00 22.9 0.00008399 -758.0518430413 -5.24E-04
2 OT LS 0.17E+00 8.2 -758.0521132809
3 OT CG 0.17E+00 13.9 0.00005871 -758.0521155424 -2.73E-04
4 OT LS 0.35E+00 8.2 -758.0523193577
5 OT CG 0.35E+00 13.9 0.00006683 -758.0523993027 -2.84E-04
6 OT LS 0.32E+00 8.2 -758.0527341703
7 OT CG 0.32E+00 13.9 0.00006402 -758.0527368512 -3.38E-04
8 OT LS 0.28E+00 8.2 -758.0530024422
9 OT CG 0.28E+00 13.9 0.00005725 -758.0530079731 -2.71E-04
10 OT LS 0.31E+00 8.2 -758.0532439661
11 OT CG 0.31E+00 13.9 0.00005761 -758.0532458365 -2.38E-04
12 OT LS 0.31E+00 8.2 -758.0534881722
13 OT CG 0.31E+00 13.9 0.00005719 -758.0534881810 -2.42E-04
14 OT LS 0.29E+00 8.2 -758.0537120376
15 OT CG 0.29E+00 13.8 0.00005409 -758.0537129277 -2.25E-04
16 OT LS 0.33E+00 8.2 -758.0539342882
17 OT CG 0.33E+00 13.9 0.00005681 -758.0539365614 -2.24E-04
18 OT LS 0.29E+00 8.2 -758.0541554774
19 OT CG 0.29E+00 13.9 0.00005227 -758.0541582885 -2.22E-04
20 OT LS 0.37E+00 8.2 -758.0543860811
Leaving inner SCF loop after reaching 20 steps.
Electronic density on regular grids: -424.0000000304 -0.0000000304
Core density on regular grids: 427.0000000000 -0.0000000000
Total charge density on r-space grids: 2.9999999696
Total charge density g-space grids: 2.9999999696
Overlap energy of the core charge distribution: 0.00000000155627
Self energy of the core charge distribution: -1350.33808393801428
Core Hamiltonian energy: 227.79351326562119
Hartree energy: 540.07504512605203
Exchange-correlation energy: -175.58486053631196
Total energy: -758.05438608109671
outer SCF iter = 3 RMS gradient = 0.52E-04 energy = -758.0543860811
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.15E+00 22.6 0.00006141 -758.0543969007 -2.39E-04
2 OT LS 0.17E+00 8.2 -758.0545451249
3 OT CG 0.17E+00 13.9 0.00004350 -758.0545472768 -1.50E-04
4 OT LS 0.33E+00 8.2 -758.0546590799
5 OT CG 0.33E+00 13.8 0.00004363 -758.0546928695 -1.46E-04
6 OT LS 0.27E+00 8.2 -758.0548075660
7 OT CG 0.27E+00 13.8 0.00003681 -758.0548132284 -1.20E-04
8 OT LS 0.29E+00 8.2 -758.0549051695
9 OT CG 0.29E+00 13.8 0.00003567 -758.0549056629 -9.24E-05
10 OT LS 0.30E+00 8.2 -758.0549951768
11 OT CG 0.30E+00 13.9 0.00003396 -758.0549952632 -8.96E-05
12 OT LS 0.28E+00 8.3 -758.0550717335
13 OT CG 0.28E+00 14.0 0.00003045 -758.0550719913 -7.67E-05
14 OT LS 0.31E+00 8.3 -758.0551394896
15 OT CG 0.31E+00 14.0 0.00003067 -758.0551400891 -6.81E-05
16 OT LS 0.35E+00 8.3 -758.0552155762
17 OT CG 0.35E+00 14.0 0.00003103 -758.0552162262 -7.61E-05
18 OT LS 0.25E+00 8.3 -758.0552622253
19 OT CG 0.25E+00 13.9 0.00002452 -758.0552714912 -5.53E-05
20 OT LS 0.33E+00 8.2 -758.0553148040
Leaving inner SCF loop after reaching 20 steps.
Electronic density on regular grids: -424.0000000002 -0.0000000002
Core density on regular grids: 427.0000000000 -0.0000000000
Total charge density on r-space grids: 2.9999999998
Total charge density g-space grids: 2.9999999998
Overlap energy of the core charge distribution: 0.00000000155627
Self energy of the core charge distribution: -1350.33808393801428
Core Hamiltonian energy: 227.79027258073523
Hartree energy: 540.07805280740058
Exchange-correlation energy: -175.58555625566663
Total energy: -758.05531480398872
outer SCF iter = 4 RMS gradient = 0.25E-04 energy = -758.0553148040
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.15E+00 22.7 0.00003106 -758.0553178103 -4.63E-05
2 OT LS 0.16E+00 8.2 -758.0553541579
3 OT CG 0.16E+00 13.8 0.00002209 -758.0553543548 -3.65E-05
4 OT LS 0.35E+00 8.2 -758.0553828291
5 OT CG 0.35E+00 13.8 0.00002491 -758.0553945401 -4.02E-05
6 OT LS 0.33E+00 8.2 -758.0554418503
7 OT CG 0.33E+00 13.8 0.00002357 -758.0554421115 -4.76E-05
8 OT LS 0.28E+00 8.2 -758.0554780802
9 OT CG 0.28E+00 13.8 0.00002176 -758.0554789721 -3.69E-05
10 OT LS 0.31E+00 8.2 -758.0555131840
11 OT CG 0.31E+00 13.9 0.00002171 -758.0555134550 -3.45E-05
12 OT LS 0.31E+00 8.2 -758.0555480952
13 OT CG 0.31E+00 13.8 0.00002141 -758.0555480984 -3.46E-05
14 OT LS 0.29E+00 8.2 -758.0555785692
15 OT CG 0.29E+00 13.8 0.00002014 -758.0555788505 -3.08E-05
16 OT LS 0.34E+00 8.2 -758.0556103233
17 OT CG 0.34E+00 13.8 0.00002162 -758.0556111188 -3.23E-05
18 OT LS 0.30E+00 8.2 -758.0556430382
19 OT CG 0.30E+00 13.8 0.00001952 -758.0556436935 -3.26E-05
20 OT LS 0.33E+00 8.2 -758.0556727170
Leaving inner SCF loop after reaching 20 steps.
Electronic density on regular grids: -424.0000000001 -0.0000000001
Core density on regular grids: 427.0000000000 -0.0000000000
Total charge density on r-space grids: 2.9999999999
Total charge density g-space grids: 2.9999999999
Overlap energy of the core charge distribution: 0.00000000155627
Self energy of the core charge distribution: -1350.33808393801428
Core Hamiltonian energy: 227.79182302489565
Hartree energy: 540.07631617915411
Exchange-correlation energy: -175.58572798461745
Total energy: -758.05567271702557
outer SCF iter = 5 RMS gradient = 0.20E-04 energy = -758.0556727170
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.15E+00 22.5 0.00002458 -758.0556729725 -2.93E-05
2 OT LS 0.17E+00 8.1 -758.0556963299
3 OT CG 0.17E+00 13.7 0.00001736 -758.0556965719 -2.36E-05
4 OT LS 0.32E+00 8.1 -758.0557140487
5 OT CG 0.32E+00 13.7 0.00001698 -758.0557193984 -2.28E-05
6 OT LS 0.28E+00 8.2 -758.0557379419
7 OT CG 0.28E+00 13.8 0.00001479 -758.0557383720 -1.90E-05
8 OT LS 0.30E+00 8.2 -758.0557535280
9 OT CG 0.30E+00 13.8 0.00001474 -758.0557535693 -1.52E-05
10 OT LS 0.30E+00 8.2 -758.0557686032
11 OT CG 0.30E+00 13.8 0.00001368 -758.0557686034 -1.50E-05
12 OT LS 0.30E+00 8.2 -758.0557815914
13 OT CG 0.30E+00 13.8 0.00001284 -758.0557815915 -1.30E-05
14 OT LS 0.31E+00 8.2 -758.0557935754
15 OT CG 0.31E+00 13.8 0.00001297 -758.0557936023 -1.20E-05
16 OT LS 0.34E+00 8.2 -758.0558069336
17 OT CG 0.34E+00 13.8 0.00001295 -758.0558070373 -1.34E-05
18 OT LS 0.26E+00 8.2 -758.0558163508
19 OT CG 0.26E+00 13.8 0.00001076 -758.0558172972 -1.03E-05
20 OT LS 0.32E+00 8.2 -758.0558256885
Leaving inner SCF loop after reaching 20 steps.
Electronic density on regular grids: -424.0000000000 -0.0000000000
Core density on regular grids: 427.0000000000 -0.0000000000
Total charge density on r-space grids: 3.0000000000
Total charge density g-space grids: 3.0000000000
Overlap energy of the core charge distribution: 0.00000000155627
Self energy of the core charge distribution: -1350.33808393801428
Core Hamiltonian energy: 227.79091832746676
Hartree energy: 540.07733187914096
Exchange-correlation energy: -175.58599195861837
Total energy: -758.05582568846864
outer SCF iter = 6 RMS gradient = 0.11E-04 energy = -758.0558256885
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.15E+00 22.5 0.00001427 -758.0558259795 -8.68E-06
2 OT LS 0.16E+00 8.1 -758.0558335288
3 OT CG 0.16E+00 13.7 0.00001007 -758.0558335524 -7.57E-06
4 OT LS 0.35E+00 8.2 -758.0558393702
5 OT CG 0.35E+00 13.7 0.00001110 -758.0558418086 -8.26E-06
6 OT LS 0.33E+00 8.2 -758.0558513810
7 OT CG 0.33E+00 13.8 0.00001070 -758.0558514007 -9.59E-06
8 OT LS 0.29E+00 8.2 -758.0558589007
9 OT CG 0.29E+00 13.8 0.00001012 -758.0558590949 -7.69E-06
10 OT LS 0.31E+00 8.2 -758.0558665701
11 OT CG 0.31E+00 13.8 0.00001009 -758.0558666255 -7.53E-06
12 OT LS 0.33E+00 8.2 -758.0558743793
13 OT CG 0.33E+00 13.9 0.00001031 -758.0558743894 -7.76E-06
14 OT LS 0.29E+00 8.2 -758.0558813628
15 OT CG 0.29E+00 13.8 0.00000982 -758.0558815021 -7.11E-06
16 OT LS 0.35E+00 8.2 -758.0558890764
17 OT CG 0.35E+00 13.9 0.00001070 -758.0558893108 -7.81E-06
18 OT LS 0.32E+00 8.2 -758.0558978201
19 OT CG 0.32E+00 13.9 0.00001027 -758.0558978781 -8.57E-06
20 OT LS 0.33E+00 8.2 -758.0559059928
Leaving inner SCF loop after reaching 20 steps.
Electronic density on regular grids: -424.0000000000 -0.0000000000
Core density on regular grids: 427.0000000000 -0.0000000000
Total charge density on r-space grids: 3.0000000000
Total charge density g-space grids: 3.0000000000
Overlap energy of the core charge distribution: 0.00000000155627
Self energy of the core charge distribution: -1350.33808393801428
Core Hamiltonian energy: 227.79165563567861
Hartree energy: 540.07660009778238
Exchange-correlation energy: -175.58607778977313
Total energy: -758.05590599277002
outer SCF iter = 7 RMS gradient = 0.10E-04 energy = -758.0559059928
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.15E+00 22.5 0.00001356 -758.0559059993 -8.12E-06
2 OT LS 0.17E+00 8.4 -758.0559130463
3 OT CG 0.17E+00 13.7 0.00000953 -758.0559131063 -7.11E-06
4 OT LS 0.32E+00 8.2 -758.0559183276
5 OT CG 0.32E+00 13.7 0.00000918 -758.0559199432 -6.84E-06
6 OT LS 0.28E+00 8.1 -758.0559254645
7 OT CG 0.28E+00 13.7 0.00000814 -758.0559255571 -5.61E-06
8 OT LS 0.30E+00 8.2 -758.0559302269
9 OT CG 0.30E+00 13.8 0.00000829 -758.0559302418 -4.68E-06
10 OT LS 0.30E+00 8.2 -758.0559350598
11 OT CG 0.30E+00 13.8 0.00000778 -758.0559350601 -4.82E-06
12 OT LS 0.31E+00 8.2 -758.0559393833
13 OT CG 0.31E+00 13.8 0.00000754 -758.0559393848 -4.32E-06
14 OT LS 0.32E+00 8.2 -758.0559435769
15 OT CG 0.32E+00 13.8 0.00000777 -758.0559435808 -4.20E-06
16 OT LS 0.35E+00 8.2 -758.0559484543
17 OT CG 0.35E+00 13.8 0.00000794 -758.0559484977 -4.92E-06
18 OT LS 0.28E+00 8.2 -758.0559523579
19 OT CG 0.28E+00 13.8 0.00000701 -758.0559526091 -4.11E-06
20 OT LS 0.33E+00 8.2 -758.0559562728
Leaving inner SCF loop after reaching 20 steps.
Electronic density on regular grids: -424.0000000000 -0.0000000000
Core density on regular grids: 427.0000000000 -0.0000000000
Total charge density on r-space grids: 3.0000000000
Total charge density g-space grids: 3.0000000000
Overlap energy of the core charge distribution: 0.00000000155627
Self energy of the core charge distribution: -1350.33808393801428
Core Hamiltonian energy: 227.79128617271044
Hartree energy: 540.07705626087090
Exchange-correlation energy: -175.58621476988179
Total energy: -758.05595627275829
outer SCF iter = 8 RMS gradient = 0.70E-05 energy = -758.0559562728
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.15E+00 22.7 0.00000970 -758.0559563496 -3.74E-06
2 OT LS 0.16E+00 8.1 -758.0559597944
3 OT CG 0.16E+00 13.7 0.00000677 -758.0559598011 -3.45E-06
4 OT LS 0.34E+00 8.2 -758.0559623956
5 OT CG 0.34E+00 13.7 0.00000733 -758.0559634802 -3.68E-06
6 OT LS 0.33E+00 8.1 -758.0559676560
7 OT CG 0.33E+00 13.7 0.00000711 -758.0559676601 -4.18E-06
8 OT LS 0.29E+00 8.2 -758.0559710309
9 OT CG 0.29E+00 13.8 0.00000680 -758.0559711030 -3.44E-06
10 OT LS 0.32E+00 8.2 -758.0559745168
11 OT CG 0.32E+00 13.8 0.00000684 -758.0559745410 -3.44E-06
12 OT LS 0.33E+00 8.2 -758.0559781666
13 OT CG 0.33E+00 13.8 0.00000712 -758.0559781734 -3.63E-06
14 OT LS 0.29E+00 8.2 -758.0559815318
15 OT CG 0.29E+00 13.8 0.00000688 -758.0559816066 -3.43E-06
16 OT LS 0.35E+00 8.2 -758.0559853767
17 OT CG 0.35E+00 13.8 0.00000764 -758.0559854979 -3.89E-06
18 OT LS 0.34E+00 8.2 -758.0559901009
19 OT CG 0.34E+00 13.8 0.00000771 -758.0559901081 -4.61E-06
20 OT LS 0.33E+00 8.2 -758.0559947669
Leaving inner SCF loop after reaching 20 steps.
Electronic density on regular grids: -424.0000000000 -0.0000000000
Core density on regular grids: 427.0000000000 -0.0000000000
Total charge density on r-space grids: 3.0000000000
Total charge density g-space grids: 3.0000000000
Overlap energy of the core charge distribution: 0.00000000155627
Self energy of the core charge distribution: -1350.33808393801428
Core Hamiltonian energy: 227.79165938073231
Hartree energy: 540.07666316325140
Exchange-correlation energy: -175.58623337445266
Total energy: -758.05599476692669
outer SCF iter = 9 RMS gradient = 0.77E-05 energy = -758.0559947669
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.15E+00 22.5 0.00001058 -758.0559947672 -4.66E-06
2 OT LS 0.16E+00 8.2 -758.0559990506
3 OT CG 0.16E+00 13.7 0.00000744 -758.0559990854 -4.32E-06
4 OT LS 0.32E+00 8.1 -758.0560022582
5 OT CG 0.32E+00 13.7 0.00000711 -758.0560032391 -4.15E-06
6 OT LS 0.29E+00 8.1 -758.0560065627
7 OT CG 0.29E+00 13.7 0.00000636 -758.0560066143 -3.38E-06
8 OT LS 0.31E+00 8.2 -758.0560094959
9 OT CG 0.31E+00 13.7 0.00000653 -758.0560095085 -2.89E-06
10 OT LS 0.30E+00 8.2 -758.0560125172
11 OT CG 0.30E+00 13.8 0.00000617 -758.0560125178 -3.01E-06
12 OT LS 0.31E+00 8.2 -758.0560152550
13 OT CG 0.31E+00 15.8 0.00000603 -758.0560152560 -2.74E-06
14 OT LS 0.32E+00 8.2 -758.0560179503
15 OT CG 0.32E+00 13.8 0.00000624 -758.0560179530 -2.70E-06
16 OT LS 0.35E+00 8.2 -758.0560210925
17 OT CG 0.35E+00 13.8 0.00000639 -758.0560211165 -3.16E-06
18 OT LS 0.29E+00 8.2 -758.0560237329
19 OT CG 0.29E+00 13.8 0.00000578 -758.0560238571 -2.74E-06
20 OT LS 0.33E+00 8.2 -758.0560263608
Leaving inner SCF loop after reaching 20 steps.
Electronic density on regular grids: -424.0000000000 0.0000000000
Core density on regular grids: 427.0000000000 -0.0000000000
Total charge density on r-space grids: 3.0000000000
Total charge density g-space grids: 3.0000000000
Overlap energy of the core charge distribution: 0.00000000155627
Self energy of the core charge distribution: -1350.33808393801428
Core Hamiltonian energy: 227.79138801326059
Hartree energy: 540.07699170266574
Exchange-correlation energy: -175.58632214023237
Total energy: -758.05602636076401
outer SCF iter = 10 RMS gradient = 0.58E-05 energy = -758.0560263608
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.15E+00 22.5 0.00000810 -758.0560263965 -2.54E-06
2 OT LS 0.16E+00 8.1 -758.0560287967
3 OT CG 0.16E+00 13.7 0.00000566 -758.0560288009 -2.40E-06
4 OT LS 0.34E+00 8.1 -758.0560306087
5 OT CG 0.34E+00 13.7 0.00000609 -758.0560313637 -2.56E-06
6 OT LS 0.33E+00 8.2 -758.0560342467
7 OT CG 0.33E+00 13.7 0.00000594 -758.0560342493 -2.89E-06
8 OT LS 0.29E+00 8.2 -758.0560366372
9 OT CG 0.29E+00 13.8 0.00000571 -758.0560366785 -2.43E-06
10 OT LS 0.32E+00 8.2 -758.0560390971
11 OT CG 0.32E+00 13.8 0.00000577 -758.0560391114 -2.43E-06
12 OT LS 0.33E+00 8.2 -758.0560416904
13 OT CG 0.33E+00 13.8 0.00000601 -758.0560416943 -2.58E-06
14 OT LS 0.29E+00 8.2 -758.0560440949
15 OT CG 0.29E+00 13.8 0.00000581 -758.0560441455 -2.45E-06
16 OT LS 0.35E+00 8.2 -758.0560468167
17 OT CG 0.35E+00 13.8 0.00000643 -758.0560468949 -2.75E-06
18 OT LS 0.34E+00 8.2 -758.0560502148
19 OT CG 0.34E+00 13.8 0.00000658 -758.0560502156 -3.32E-06
20 OT LS 0.33E+00 8.2 -758.0560535895
Leaving inner SCF loop after reaching 20 steps.
Electronic density on regular grids: -424.0000000000 0.0000000000
Core density on regular grids: 427.0000000000 -0.0000000000
Total charge density on r-space grids: 3.0000000000
Total charge density g-space grids: 3.0000000000
Overlap energy of the core charge distribution: 0.00000000155627
Self energy of the core charge distribution: -1350.33808393801428
Core Hamiltonian energy: 227.79158561548110
Hartree energy: 540.07675459518111
Exchange-correlation energy: -175.58630986375306
Total energy: -758.05605358954870
outer SCF iter = 11 RMS gradient = 0.66E-05 energy = -758.0560535895
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.15E+00 22.5 0.00000909 -758.0560535926 -3.38E-06
2 OT LS 0.17E+00 8.2 -758.0560567596
3 OT CG 0.17E+00 13.7 0.00000641 -758.0560567861 -3.19E-06
4 OT LS 0.32E+00 8.2 -758.0560591452
5 OT CG 0.32E+00 13.7 0.00000611 -758.0560598712 -3.09E-06
6 OT LS 0.29E+00 8.1 -758.0560623291
7 OT CG 0.29E+00 13.7 0.00000550 -758.0560623674 -2.50E-06
8 OT LS 0.31E+00 8.2 -758.0560645430
9 OT CG 0.31E+00 13.7 0.00000568 -758.0560645556 -2.19E-06
10 OT LS 0.30E+00 8.2 -758.0560668325
11 OT CG 0.30E+00 13.8 0.00000539 -758.0560668335 -2.28E-06
12 OT LS 0.31E+00 8.2 -758.0560689138
13 OT CG 0.31E+00 13.8 0.00000525 -758.0560689142 -2.08E-06
14 OT LS 0.32E+00 8.2 -758.0560709642
15 OT CG 0.32E+00 13.8 0.00000542 -758.0560709670 -2.05E-06
16 OT LS 0.34E+00 8.2 -758.0560733218
17 OT CG 0.34E+00 13.8 0.00000553 -758.0560733356 -2.37E-06
18 OT LS 0.29E+00 8.2 -758.0560753282
19 OT CG 0.29E+00 13.8 0.00000503 -758.0560754036 -2.07E-06
20 OT LS 0.32E+00 8.2 -758.0560772924
Leaving inner SCF loop after reaching 20 steps.
Electronic density on regular grids: -424.0000000000 -0.0000000000
Core density on regular grids: 427.0000000000 -0.0000000000
Total charge density on r-space grids: 3.0000000000
Total charge density g-space grids: 3.0000000000
Overlap energy of the core charge distribution: 0.00000000155627
Self energy of the core charge distribution: -1350.33808393801428
Core Hamiltonian energy: 227.79136951634524
Hartree energy: 540.07701680645403
Exchange-correlation energy: -175.58637967876081
Total energy: -758.05607729241956
outer SCF iter = 12 RMS gradient = 0.50E-05 energy = -758.0560772924
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.15E+00 22.5 0.00000706 -758.0560773126 -1.91E-06
2 OT LS 0.16E+00 8.2 -758.0560791361
3 OT CG 0.16E+00 13.7 0.00000494 -758.0560791395 -1.83E-06
4 OT LS 0.34E+00 8.2 -758.0560805195
5 OT CG 0.34E+00 13.8 0.00000531 -758.0560810939 -1.95E-06
6 OT LS 0.33E+00 8.2 -758.0560832870
7 OT CG 0.33E+00 13.7 0.00000520 -758.0560832890 -2.20E-06
8 OT LS 0.30E+00 8.2 -758.0560851459
9 OT CG 0.30E+00 13.7 0.00000502 -758.0560851720 -1.88E-06
10 OT LS 0.32E+00 8.2 -758.0560870492
11 OT CG 0.32E+00 13.9 0.00000510 -758.0560870584 -1.89E-06
12 OT LS 0.33E+00 8.2 -758.0560890631
13 OT CG 0.33E+00 13.8 0.00000530 -758.0560890652 -2.01E-06
14 OT LS 0.29E+00 8.2 -758.0560909351
15 OT CG 0.29E+00 13.8 0.00000510 -758.0560909707 -1.91E-06
16 OT LS 0.35E+00 8.2 -758.0560930229
17 OT CG 0.35E+00 13.8 0.00000562 -758.0560930768 -2.11E-06
18 OT LS 0.35E+00 8.2 -758.0560956350
19 OT CG 0.35E+00 13.8 0.00000579 -758.0560956350 -2.56E-06
20 OT LS 0.33E+00 8.2 -758.0560982245
Leaving inner SCF loop after reaching 20 steps.
Electronic density on regular grids: -424.0000000000 -0.0000000000
Core density on regular grids: 427.0000000000 -0.0000000000
Total charge density on r-space grids: 3.0000000000
Total charge density g-space grids: 3.0000000000
Overlap energy of the core charge distribution: 0.00000000155627
Self energy of the core charge distribution: -1350.33808393801428
Core Hamiltonian energy: 227.79148904903133
Hartree energy: 540.07685492552309
Exchange-correlation energy: -175.58635826257290
Total energy: -758.05609822447650
outer SCF iter = 13 RMS gradient = 0.58E-05 energy = -758.0560982245
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.15E+00 22.6 0.00000800 -758.0560982294 -2.59E-06
2 OT LS 0.17E+00 8.2 -758.0561006847
3 OT CG 0.17E+00 13.7 0.00000566 -758.0561007064 -2.48E-06
4 OT LS 0.32E+00 8.2 -758.0561025448
5 OT CG 0.32E+00 13.7 0.00000539 -758.0561031051 -2.40E-06
6 OT LS 0.29E+00 8.2 -758.0561050135
7 OT CG 0.29E+00 13.7 0.00000487 -758.0561050431 -1.94E-06
8 OT LS 0.31E+00 8.2 -758.0561067597
9 OT CG 0.31E+00 13.7 0.00000504 -758.0561067721 -1.73E-06
10 OT LS 0.30E+00 8.2 -758.0561085701
11 OT CG 0.30E+00 13.8 0.00000480 -758.0561085716 -1.80E-06
12 OT LS 0.31E+00 8.2 -758.0561102201
13 OT CG 0.31E+00 13.9 0.00000467 -758.0561102202 -1.65E-06
14 OT LS 0.32E+00 8.2 -758.0561118459
15 OT CG 0.32E+00 13.8 0.00000481 -758.0561118490 -1.63E-06
16 OT LS 0.34E+00 8.2 -758.0561136943
17 OT CG 0.34E+00 13.8 0.00000489 -758.0561137027 -1.85E-06
18 OT LS 0.29E+00 8.2 -758.0561152759
19 OT CG 0.29E+00 13.8 0.00000447 -758.0561153271 -1.62E-06
20 OT LS 0.32E+00 8.2 -758.0561168108
Leaving inner SCF loop after reaching 20 steps.
Electronic density on regular grids: -424.0000000000 -0.0000000000
Core density on regular grids: 427.0000000000 -0.0000000000
Total charge density on r-space grids: 3.0000000000
Total charge density g-space grids: 3.0000000000
Overlap energy of the core charge distribution: 0.00000000155627
Self energy of the core charge distribution: -1350.33808393801428
Core Hamiltonian energy: 227.79131530876228
Hartree energy: 540.07707050580530
Exchange-correlation energy: -175.58641868886383
Total energy: -758.05611681075425
outer SCF iter = 14 RMS gradient = 0.45E-05 energy = -758.0561168108
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.15E+00 22.5 0.00000627 -758.0561168236 -1.50E-06
2 OT LS 0.16E+00 8.2 -758.0561182632
3 OT CG 0.16E+00 13.7 0.00000440 -758.0561182661 -1.44E-06
4 OT LS 0.34E+00 8.2 -758.0561193601
5 OT CG 0.34E+00 13.7 0.00000473 -758.0561198117 -1.55E-06
6 OT LS 0.33E+00 8.2 -758.0561215460
7 OT CG 0.33E+00 13.7 0.00000464 -758.0561215474 -1.74E-06
8 OT LS 0.30E+00 8.2 -758.0561230413
9 OT CG 0.30E+00 13.7 0.00000450 -758.0561230588 -1.51E-06
10 OT LS 0.32E+00 8.2 -758.0561245666
11 OT CG 0.32E+00 13.7 0.00000458 -758.0561245727 -1.51E-06
12 OT LS 0.33E+00 8.2 -758.0561261855
13 OT CG 0.33E+00 13.8 0.00000475 -758.0561261866 -1.61E-06
14 OT LS 0.29E+00 8.2 -758.0561276956
15 OT CG 0.29E+00 13.8 0.00000457 -758.0561277213 -1.53E-06
16 OT LS 0.34E+00 8.2 -758.0561293596
17 OT CG 0.34E+00 13.8 0.00000502 -758.0561293992 -1.68E-06
18 OT LS 0.35E+00 8.2 -758.0561314445
19 OT CG 0.35E+00 13.9 0.00000518 -758.0561314446 -2.05E-06
20 OT LS 0.33E+00 8.2 -758.0561335146
Leaving inner SCF loop after reaching 20 steps.
Electronic density on regular grids: -424.0000000000 0.0000000000
Core density on regular grids: 427.0000000000 -0.0000000000
Total charge density on r-space grids: 3.0000000000
Total charge density g-space grids: 3.0000000000
Overlap energy of the core charge distribution: 0.00000000155627
Self energy of the core charge distribution: -1350.33808393801428
Core Hamiltonian energy: 227.79139855165150
Hartree energy: 540.07694715373384
Exchange-correlation energy: -175.58639528351191
Total energy: -758.05613351458442
outer SCF iter = 15 RMS gradient = 0.52E-05 energy = -758.0561335146
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.15E+00 22.6 0.00000717 -758.0561335201 -2.08E-06
2 OT LS 0.17E+00 8.1 -758.0561354977
3 OT CG 0.17E+00 13.7 0.00000508 -758.0561355162 -2.00E-06
4 OT LS 0.32E+00 8.2 -758.0561370031
5 OT CG 0.32E+00 13.7 0.00000484 -758.0561374504 -1.93E-06
6 OT LS 0.28E+00 8.1 -758.0561389901
7 OT CG 0.28E+00 13.7 0.00000439 -758.0561390134 -1.56E-06
8 OT LS 0.31E+00 8.2 -758.0561404153
9 OT CG 0.31E+00 13.7 0.00000455 -758.0561404273 -1.41E-06
10 OT LS 0.30E+00 8.1 -758.0561418971
11 OT CG 0.30E+00 13.7 0.00000436 -758.0561418989 -1.47E-06
12 OT LS 0.30E+00 8.2 -758.0561432511
13 OT CG 0.30E+00 13.8 0.00000423 -758.0561432511 -1.35E-06
14 OT LS 0.32E+00 8.2 -758.0561445867
15 OT CG 0.32E+00 13.8 0.00000435 -758.0561445900 -1.34E-06
16 OT LS 0.34E+00 8.2 -758.0561460939
17 OT CG 0.34E+00 13.9 0.00000441 -758.0561460995 -1.51E-06
18 OT LS 0.29E+00 8.2 -758.0561473877
19 OT CG 0.29E+00 13.8 0.00000405 -758.0561474259 -1.33E-06
20 OT LS 0.32E+00 8.2 -758.0561486406
Leaving inner SCF loop after reaching 20 steps.
Electronic density on regular grids: -424.0000000000 -0.0000000000
Core density on regular grids: 427.0000000000 -0.0000000000
Total charge density on r-space grids: 3.0000000000
Total charge density g-space grids: 3.0000000000
Overlap energy of the core charge distribution: 0.00000000155627
Self energy of the core charge distribution: -1350.33808393801428
Core Hamiltonian energy: 227.79125458361193
Hartree energy: 540.07713055257648
Exchange-correlation energy: -175.58644984036368
Total energy: -758.05614864063330
outer SCF iter = 16 RMS gradient = 0.40E-05 energy = -758.0561486406
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.15E+00 22.5 0.00000568 -758.0561486498 -1.22E-06
2 OT LS 0.16E+00 8.2 -758.0561498338
3 OT CG 0.16E+00 13.7 0.00000399 -758.0561498363 -1.19E-06
4 OT LS 0.34E+00 8.2 -758.0561507388
5 OT CG 0.34E+00 13.7 0.00000429 -758.0561511075 -1.27E-06
6 OT LS 0.33E+00 8.2 -758.0561525355
7 OT CG 0.33E+00 13.8 0.00000422 -758.0561525365 -1.43E-06
8 OT LS 0.30E+00 8.2 -758.0561537831
9 OT CG 0.30E+00 13.7 0.00000410 -758.0561537956 -1.26E-06
10 OT LS 0.32E+00 8.2 -758.0561550529
11 OT CG 0.32E+00 13.7 0.00000419 -758.0561550572 -1.26E-06
12 OT LS 0.33E+00 8.2 -758.0561564044
13 OT CG 0.33E+00 13.9 0.00000434 -758.0561564049 -1.35E-06
14 OT LS 0.29E+00 8.2 -758.0561576702
15 OT CG 0.29E+00 13.9 0.00000417 -758.0561576896 -1.28E-06
16 OT LS 0.34E+00 8.2 -758.0561590531
17 OT CG 0.34E+00 13.9 0.00000458 -758.0561590840 -1.39E-06
18 OT LS 0.35E+00 8.2 -758.0561607891
19 OT CG 0.35E+00 13.9 0.00000475 -758.0561607895 -1.71E-06
20 OT LS 0.33E+00 8.2 -758.0561625207
Leaving inner SCF loop after reaching 20 steps.
Electronic density on regular grids: -424.0000000000 0.0000000000
Core density on regular grids: 427.0000000000 -0.0000000000
Total charge density on r-space grids: 3.0000000000
Total charge density g-space grids: 3.0000000000
Overlap energy of the core charge distribution: 0.00000000155627
Self energy of the core charge distribution: -1350.33808393801428
Core Hamiltonian energy: 227.79132055085256
Hartree energy: 540.07702718188705
Exchange-correlation energy: -175.58642631701218
Total energy: -758.05616252073048
outer SCF iter = 17 RMS gradient = 0.47E-05 energy = -758.0561625207
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.15E+00 22.6 0.00000657 -758.0561625263 -1.74E-06
2 OT LS 0.17E+00 8.1 -758.0561641910
3 OT CG 0.17E+00 13.7 0.00000467 -758.0561642074 -1.68E-06
4 OT LS 0.32E+00 8.2 -758.0561654632
5 OT CG 0.32E+00 13.7 0.00000444 -758.0561658357 -1.63E-06
6 OT LS 0.28E+00 8.2 -758.0561671340
7 OT CG 0.28E+00 13.7 0.00000404 -758.0561671530 -1.32E-06
8 OT LS 0.32E+00 8.2 -758.0561683463
9 OT CG 0.32E+00 13.7 0.00000420 -758.0561683577 -1.20E-06
10 OT LS 0.30E+00 8.2 -758.0561696106
11 OT CG 0.30E+00 13.7 0.00000404 -758.0561696125 -1.25E-06
12 OT LS 0.30E+00 8.2 -758.0561707687
13 OT CG 0.30E+00 13.8 0.00000391 -758.0561707687 -1.16E-06
14 OT LS 0.32E+00 8.2 -758.0561719134
15 OT CG 0.32E+00 13.9 0.00000402 -758.0561719168 -1.15E-06
16 OT LS 0.34E+00 8.2 -758.0561731991
17 OT CG 0.34E+00 13.9 0.00000407 -758.0561732033 -1.29E-06
18 OT LS 0.29E+00 8.2 -758.0561743058
19 OT CG 0.29E+00 13.9 0.00000375 -758.0561743366 -1.13E-06
20 OT LS 0.32E+00 8.2 -758.0561753792
Leaving inner SCF loop after reaching 20 steps.
Electronic density on regular grids: -424.0000000000 -0.0000000000
Core density on regular grids: 427.0000000000 -0.0000000000
Total charge density on r-space grids: 3.0000000000
Total charge density g-space grids: 3.0000000000
Overlap energy of the core charge distribution: 0.00000000155627
Self energy of the core charge distribution: -1350.33808393801428
Core Hamiltonian energy: 227.79119634106297
Hartree energy: 540.07718903242255
Exchange-correlation energy: -175.58647681624211
Total energy: -758.05617537921455
outer SCF iter = 18 RMS gradient = 0.38E-05 energy = -758.0561753792
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.15E+00 22.6 0.00000527 -758.0561753863 -1.05E-06
2 OT LS 0.16E+00 8.2 -758.0561764068
3 OT CG 0.16E+00 13.7 0.00000371 -758.0561764091 -1.02E-06
4 OT LS 0.34E+00 8.2 -758.0561771887
5 OT CG 0.34E+00 13.7 0.00000398 -758.0561775037 -1.09E-06
6 OT LS 0.33E+00 8.2 -758.0561787354
7 OT CG 0.33E+00 13.7 0.00000393 -758.0561787360 -1.23E-06
8 OT LS 0.30E+00 8.2 -758.0561798227
9 OT CG 0.30E+00 13.7 0.00000382 -758.0561798322 -1.10E-06
10 OT LS 0.32E+00 8.2 -758.0561809281
11 OT CG 0.32E+00 13.7 0.00000392 -758.0561809314 -1.10E-06
12 OT LS 0.33E+00 8.2 -758.0561821076
13 OT CG 0.33E+00 13.9 0.00000406 -758.0561821079 -1.18E-06
14 OT LS 0.29E+00 8.2 -758.0561832172
15 OT CG 0.29E+00 13.8 0.00000390 -758.0561832328 -1.12E-06
16 OT LS 0.34E+00 8.2 -758.0561844222
17 OT CG 0.34E+00 13.8 0.00000427 -758.0561844481 -1.22E-06
18 OT LS 0.35E+00 8.2 -758.0561859385
19 OT CG 0.35E+00 13.8 0.00000445 -758.0561859390 -1.49E-06
20 OT LS 0.33E+00 8.2 -758.0561874602
Leaving inner SCF loop after reaching 20 steps.
Electronic density on regular grids: -424.0000000000 -0.0000000000
Core density on regular grids: 427.0000000000 -0.0000000000
Total charge density on r-space grids: 3.0000000000
Total charge density g-space grids: 3.0000000000
Overlap energy of the core charge distribution: 0.00000000155627
Self energy of the core charge distribution: -1350.33808393801428
Core Hamiltonian energy: 227.79125454027670
Hartree energy: 540.07709522149855
Exchange-correlation energy: -175.58645328553996
Total energy: -758.05618746022265
outer SCF iter = 19 RMS gradient = 0.45E-05 energy = -758.0561874602
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.15E+00 22.6 0.00000617 -758.0561874656 -1.53E-06
2 OT LS 0.17E+00 8.2 -758.0561889366
3 OT CG 0.17E+00 13.8 0.00000439 -758.0561889519 -1.49E-06
4 OT LS 0.32E+00 8.2 -758.0561900645
5 OT CG 0.32E+00 13.7 0.00000418 -758.0561903902 -1.44E-06
6 OT LS 0.28E+00 8.2 -758.0561915397
7 OT CG 0.28E+00 13.7 0.00000381 -758.0561915557 -1.17E-06
8 OT LS 0.32E+00 8.2 -758.0561926201
9 OT CG 0.32E+00 13.7 0.00000397 -758.0561926312 -1.08E-06
10 OT LS 0.30E+00 8.2 -758.0561937503
11 OT CG 0.30E+00 13.7 0.00000382 -758.0561937523 -1.12E-06
12 OT LS 0.30E+00 8.2 -758.0561947881
13 OT CG 0.30E+00 13.7 0.00000370 -758.0561947881 -1.04E-06
14 OT LS 0.32E+00 8.2 -758.0561958162
15 OT CG 0.32E+00 13.9 0.00000380 -758.0561958198 -1.03E-06
16 OT LS 0.34E+00 8.2 -758.0561969679
17 OT CG 0.34E+00 13.9 0.00000385 -758.0561969713 -1.15E-06
18 OT LS 0.29E+00 8.2 -758.0561979613
19 OT CG 0.29E+00 13.9 0.00000357 -758.0561979879 -1.02E-06
20 OT LS 0.32E+00 8.2 -758.0561989282
Leaving inner SCF loop after reaching 20 steps.
Electronic density on regular grids: -424.0000000000 -0.0000000000
Core density on regular grids: 427.0000000000 -0.0000000000
Total charge density on r-space grids: 3.0000000000
Total charge density g-space grids: 3.0000000000
Overlap energy of the core charge distribution: 0.00000000155627
Self energy of the core charge distribution: -1350.33808393801428
Core Hamiltonian energy: 227.79114267992500
Hartree energy: 540.07724328599397
Exchange-correlation energy: -175.58650095762727
Total energy: -758.05619892816617
outer SCF iter = 20 RMS gradient = 0.36E-05 energy = -758.0561989282
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.15E+00 22.6 0.00000501 -758.0561989341 -9.46E-07
2 OT LS 0.16E+00 8.2 -758.0561998580
3 OT CG 0.16E+00 13.7 0.00000353 -758.0561998602 -9.26E-07
4 OT LS 0.34E+00 8.1 -758.0562005670
5 OT CG 0.34E+00 13.7 0.00000379 -758.0562008497 -9.90E-07
6 OT LS 0.33E+00 8.2 -758.0562019653
7 OT CG 0.33E+00 13.7 0.00000374 -758.0562019657 -1.12E-06
8 OT LS 0.31E+00 8.2 -758.0562029583
9 OT CG 0.31E+00 13.7 0.00000365 -758.0562029662 -1.00E-06
10 OT LS 0.32E+00 8.2 -758.0562039676
11 OT CG 0.32E+00 13.7 0.00000376 -758.0562039703 -1.00E-06
12 OT LS 0.33E+00 8.2 -758.0562050470
13 OT CG 0.33E+00 13.9 0.00000388 -758.0562050471 -1.08E-06
14 OT LS 0.29E+00 8.2 -758.0562060664
15 OT CG 0.29E+00 13.9 0.00000373 -758.0562060797 -1.03E-06
16 OT LS 0.34E+00 8.2 -758.0562071688
17 OT CG 0.34E+00 13.9 0.00000409 -758.0562071918 -1.11E-06
18 OT LS 0.35E+00 8.2 -758.0562085591
19 OT CG 0.35E+00 13.9 0.00000427 -758.0562085598 -1.37E-06
20 OT LS 0.33E+00 8.4 -758.0562099634
Leaving inner SCF loop after reaching 20 steps.
Electronic density on regular grids: -424.0000000000 -0.0000000000
Core density on regular grids: 427.0000000000 -0.0000000000
Total charge density on r-space grids: 3.0000000000
Total charge density g-space grids: 3.0000000000
Overlap energy of the core charge distribution: 0.00000000155627
Self energy of the core charge distribution: -1350.33808393801428
Core Hamiltonian energy: 227.79119819630353
Hartree energy: 540.07715272537064
Exchange-correlation energy: -175.58647694861537
Total energy: -758.05620996339894
outer SCF iter = 21 RMS gradient = 0.43E-05 energy = -758.0562099634
outer SCF loop FAILED to converge after 21 iterations or 420 steps
*** WARNING in qs_scf.F:576 :: SCF run NOT converged ***
Calculate PDOS at iteration step 0
Reached convergence in 1 iterations
Compute 892 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Calculate PDOS at iteration step 0
Reached convergence in 1 iterations
Compute 892 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Integrated absolute spin density : 0.0000000000
Ideal and single determinant S**2 : 0.000000 -0.000000
The sum of alpha and beta density is written in cube file format to the file:
Defect-GGA-FW-2-ELECTRON_DENSITY-1_0.cube
The spin density is written in cube file format to the file:
Defect-GGA-FW-2-SPIN_DENSITY-1_0.cube
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Be 1 1.814011 1.814011 0.371978 0.000000
2 Be 1 1.816818 1.816818 0.366364 0.000000
3 Be 1 1.815591 1.815591 0.368818 0.000000
4 Be 1 1.814139 1.814139 0.371723 0.000000
5 Be 1 1.812574 1.812574 0.374852 0.000000
6 Be 1 1.813014 1.813014 0.373971 0.000000
7 Be 1 1.790818 1.790818 0.418365 0.000000
8 Be 1 1.813948 1.813948 0.372105 -0.000000
9 Be 1 1.812723 1.812723 0.374554 -0.000000
10 Be 1 1.815127 1.815127 0.369745 0.000000
11 Be 1 1.815905 1.815905 0.368190 -0.000000
12 Be 1 1.815214 1.815214 0.369572 0.000000
13 Be 1 1.784743 1.784743 0.430515 0.000000
14 Be 1 1.812383 1.812383 0.375234 -0.000000
15 Be 1 1.813871 1.813871 0.372258 -0.000000
16 Be 1 1.817175 1.817175 0.365650 -0.000000
17 Be 1 1.815604 1.815604 0.368792 0.000000
18 Be 1 1.812429 1.812429 0.375143 0.000000
19 Be 1 1.813949 1.813949 0.372101 -0.000000
20 Be 1 1.813733 1.813733 0.372535 0.000000
21 Be 1 1.812735 1.812735 0.374530 -0.000000
22 Be 1 1.813994 1.813994 0.372013 -0.000000
23 Be 1 1.812332 1.812332 0.375335 0.000000
24 Be 1 1.814099 1.814099 0.371803 0.000000
25 Si 2 1.954817 1.954817 0.090365 0.000000
26 Si 2 1.966798 1.966798 0.066404 0.000000
27 Si 2 1.963298 1.963298 0.073404 -0.000000
28 Si 2 1.964139 1.964139 0.071722 -0.000000
29 Si 2 1.963617 1.963617 0.072766 0.000000
30 Si 2 1.966015 1.966015 0.067971 -0.000000
31 Si 2 1.964708 1.964708 0.070583 -0.000000
32 Si 2 1.964930 1.964930 0.070140 -0.000000
33 Si 2 1.963628 1.963628 0.072743 -0.000000
34 Si 2 1.969554 1.969554 0.060891 -0.000000
35 Si 2 1.964159 1.964159 0.071682 -0.000000
36 Si 2 1.964693 1.964693 0.070615 0.000000
37 Si 2 1.964429 1.964429 0.071141 0.000000
38 Si 2 1.966159 1.966159 0.067682 0.000000
39 Si 2 1.962512 1.962512 0.074976 0.000000
40 Si 2 1.962621 1.962621 0.074759 -0.000000
41 Si 2 1.964483 1.964483 0.071035 -0.000000
42 Si 2 1.954207 1.954207 0.091585 -0.000000
43 Si 2 1.966722 1.966722 0.066556 0.000000
44 Si 2 1.966219 1.966219 0.067562 -0.000000
45 Si 2 1.964685 1.964685 0.070629 0.000000
46 Si 2 1.966382 1.966382 0.067235 0.000000
47 Si 2 1.962812 1.962812 0.074377 -0.000000
48 Si 2 1.965467 1.965467 0.069066 -0.000000
49 P 3 0.074384 0.074384 -0.148768 -0.000000
50 P 4 2.579361 2.579361 -0.158721 0.000000
51 P 4 2.581204 2.581204 -0.162408 0.000000
52 P 4 2.578929 2.578929 -0.157859 -0.000000
53 P 4 2.580045 2.580045 -0.160089 -0.000000
54 P 4 2.580885 2.580885 -0.161770 -0.000000
55 P 4 2.580633 2.580633 -0.161265 -0.000000
56 P 4 2.578825 2.578825 -0.157650 -0.000000
57 P 4 2.580900 2.580900 -0.161801 0.000000
58 P 4 2.579502 2.579502 -0.159003 0.000000
59 P 4 2.580593 2.580593 -0.161186 -0.000000
60 P 4 2.579651 2.579651 -0.159302 -0.000000
61 P 4 2.576304 2.576304 -0.152607 0.000000
62 P 4 2.577198 2.577198 -0.154395 -0.000000
63 P 4 2.579499 2.579499 -0.158997 -0.000000
64 P 4 2.588242 2.588242 -0.176484 -0.000000
65 P 4 2.578918 2.578918 -0.157836 -0.000000
66 P 4 2.588908 2.588908 -0.177817 0.000000
67 P 4 2.580515 2.580515 -0.161029 0.000000
68 P 4 2.578573 2.578573 -0.157147 -0.000000
69 P 4 2.579724 2.579724 -0.159448 -0.000000
70 P 4 2.577941 2.577941 -0.155882 0.000000
71 P 4 2.579033 2.579033 -0.158066 0.000000
72 P 4 2.581093 2.581093 -0.162185 -0.000000
73 P 4 2.590092 2.590092 -0.180184 -0.000000
74 P 4 2.580910 2.580910 -0.161820 -0.000000
75 P 4 2.583993 2.583993 -0.167987 0.000000
76 P 4 2.580575 2.580575 -0.161149 0.000000
77 P 4 2.581847 2.581847 -0.163693 -0.000000
78 P 4 2.579392 2.579392 -0.158784 -0.000000
79 P 4 2.587364 2.587364 -0.174727 -0.000000
80 P 4 2.580372 2.580372 -0.160743 -0.000000
81 P 4 2.581076 2.581076 -0.162151 -0.000000
82 P 4 2.580550 2.580550 -0.161100 0.000000
83 P 4 2.580313 2.580313 -0.160625 -0.000000
84 P 4 2.578937 2.578937 -0.157875 -0.000000
85 P 4 2.579405 2.579405 -0.158810 0.000000
86 P 4 2.579666 2.579666 -0.159332 0.000000
87 P 4 2.579148 2.579148 -0.158295 -0.000000
88 P 4 2.579882 2.579882 -0.159764 -0.000000
89 P 4 2.579343 2.579343 -0.158686 -0.000000
90 P 4 2.580465 2.580465 -0.160931 -0.000000
91 P 4 2.587313 2.587313 -0.174626 -0.000000
92 P 4 2.579715 2.579715 -0.159431 -0.000000
93 P 4 2.580139 2.580139 -0.160277 0.000000
94 P 4 2.579720 2.579720 -0.159441 -0.000000
95 P 4 2.577726 2.577726 -0.155452 0.000000
96 P 4 2.587218 2.587218 -0.174436 -0.000000
# Total charge and spin 212.000000 212.000000 3.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Be 1 4.000 1.987 1.987 0.000 0.026
2 Be 1 4.000 1.990 1.990 0.000 0.020
3 Be 1 4.000 1.989 1.989 0.000 0.022
4 Be 1 4.000 1.986 1.986 0.000 0.028
5 Be 1 4.000 1.986 1.986 0.000 0.028
6 Be 1 4.000 1.984 1.984 0.000 0.033
7 Be 1 4.000 1.931 1.931 0.000 0.139
8 Be 1 4.000 1.986 1.986 -0.000 0.028
9 Be 1 4.000 1.986 1.986 -0.000 0.027
10 Be 1 4.000 1.989 1.989 0.000 0.022
11 Be 1 4.000 1.989 1.989 -0.000 0.021
12 Be 1 4.000 1.988 1.988 0.000 0.024
13 Be 1 4.000 1.926 1.926 -0.000 0.149
14 Be 1 4.000 1.986 1.986 -0.000 0.028
15 Be 1 4.000 1.988 1.988 0.000 0.025
16 Be 1 4.000 1.989 1.989 -0.000 0.023
17 Be 1 4.000 1.988 1.988 0.000 0.023
18 Be 1 4.000 1.986 1.986 0.000 0.028
19 Be 1 4.000 1.985 1.985 -0.000 0.029
20 Be 1 4.000 1.987 1.987 0.000 0.026
21 Be 1 4.000 1.986 1.986 -0.000 0.028
22 Be 1 4.000 1.988 1.988 -0.000 0.023
23 Be 1 4.000 1.985 1.985 0.000 0.031
24 Be 1 4.000 1.987 1.987 0.000 0.025
25 Si 2 4.000 1.930 1.930 0.000 0.139
26 Si 2 4.000 1.871 1.871 -0.000 0.258
27 Si 2 4.000 1.874 1.874 0.000 0.253
28 Si 2 4.000 1.874 1.874 0.000 0.251
29 Si 2 4.000 1.873 1.873 0.000 0.253
30 Si 2 4.000 1.874 1.874 -0.000 0.253
31 Si 2 4.000 1.874 1.874 -0.000 0.252
32 Si 2 4.000 1.875 1.875 -0.000 0.250
33 Si 2 4.000 1.873 1.873 -0.000 0.254
34 Si 2 4.000 1.873 1.873 -0.000 0.254
35 Si 2 4.000 1.873 1.873 -0.000 0.253
36 Si 2 4.000 1.873 1.873 -0.000 0.254
37 Si 2 4.000 1.874 1.874 -0.000 0.251
38 Si 2 4.000 1.873 1.873 0.000 0.253
39 Si 2 4.000 1.873 1.873 0.000 0.254
40 Si 2 4.000 1.874 1.874 -0.000 0.252
41 Si 2 4.000 1.873 1.873 0.000 0.253
42 Si 2 4.000 1.931 1.931 -0.000 0.138
43 Si 2 4.000 1.874 1.874 0.000 0.252
44 Si 2 4.000 1.873 1.873 -0.000 0.255
45 Si 2 4.000 1.873 1.873 0.000 0.253
46 Si 2 4.000 1.875 1.875 0.000 0.249
47 Si 2 4.000 1.874 1.874 -0.000 0.252
48 Si 2 4.000 1.871 1.871 0.000 0.257
49 P 3 0.000 0.000 0.000 0.000 0.000
50 P 4 5.000 2.542 2.542 0.000 -0.083
51 P 4 5.000 2.542 2.542 0.000 -0.084
52 P 4 5.000 2.540 2.540 0.000 -0.079
53 P 4 5.000 2.538 2.538 -0.000 -0.077
54 P 4 5.000 2.541 2.541 -0.000 -0.081
55 P 4 5.000 2.540 2.540 -0.000 -0.079
56 P 4 5.000 2.538 2.538 -0.000 -0.077
57 P 4 5.000 2.537 2.537 -0.000 -0.073
58 P 4 5.000 2.540 2.540 0.000 -0.081
59 P 4 5.000 2.542 2.542 0.000 -0.085
60 P 4 5.000 2.540 2.540 -0.000 -0.080
61 P 4 5.000 2.533 2.533 0.000 -0.065
62 P 4 5.000 2.539 2.539 -0.000 -0.079
63 P 4 5.000 2.536 2.536 -0.000 -0.072
64 P 4 5.000 2.544 2.544 -0.000 -0.088
65 P 4 5.000 2.536 2.536 -0.000 -0.071
66 P 4 5.000 2.543 2.543 -0.000 -0.085
67 P 4 5.000 2.538 2.538 -0.000 -0.076
68 P 4 5.000 2.539 2.539 -0.000 -0.078
69 P 4 5.000 2.536 2.536 -0.000 -0.073
70 P 4 5.000 2.540 2.540 0.000 -0.079
71 P 4 5.000 2.535 2.535 0.000 -0.069
72 P 4 5.000 2.534 2.534 -0.000 -0.068
73 P 4 5.000 2.544 2.544 -0.000 -0.089
74 P 4 5.000 2.542 2.542 -0.000 -0.083
75 P 4 5.000 2.540 2.540 0.000 -0.080
76 P 4 5.000 2.541 2.541 -0.000 -0.083
77 P 4 5.000 2.541 2.541 -0.000 -0.082
78 P 4 5.000 2.537 2.537 -0.000 -0.074
79 P 4 5.000 2.543 2.543 -0.000 -0.087
80 P 4 5.000 2.540 2.540 -0.000 -0.081
81 P 4 5.000 2.542 2.542 0.000 -0.083
82 P 4 5.000 2.541 2.541 0.000 -0.082
83 P 4 5.000 2.539 2.539 -0.000 -0.078
84 P 4 5.000 2.542 2.542 -0.000 -0.085
85 P 4 5.000 2.537 2.537 0.000 -0.075
86 P 4 5.000 2.537 2.537 0.000 -0.074
87 P 4 5.000 2.536 2.536 0.000 -0.073
88 P 4 5.000 2.538 2.538 -0.000 -0.077
89 P 4 5.000 2.534 2.534 -0.000 -0.068
90 P 4 5.000 2.540 2.540 -0.000 -0.080
91 P 4 5.000 2.541 2.541 -0.000 -0.082
92 P 4 5.000 2.541 2.541 -0.000 -0.081
93 P 4 5.000 2.541 2.541 0.000 -0.082
94 P 4 5.000 2.538 2.538 0.000 -0.075
95 P 4 5.000 2.537 2.537 0.000 -0.073
96 P 4 5.000 2.545 2.545 0.000 -0.090
Total Charge 3.000
!-----------------------------------------------------------------------------!
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-3.50105455 -3.49903645 -3.46079160 -3.46047145
-3.45974114 -3.45964977 -3.45830017 -3.45814728
-3.45795835 -3.45791828 -3.45779788 -3.45774741
-3.45752174 -3.45743950 -3.45708621 -3.45705735
-3.45678735 -3.45669569 -3.45650125 -3.45619282
-3.45614553 -3.45544509 -3.45536834 -3.45518899
-0.29267214 -0.26541411 -0.26522929 -0.26485999
-0.26354199 -0.26216120 -0.26033261 -0.25821908
-0.25606502 -0.24821128 -0.24805504 -0.24748047
-0.24372644 -0.23247303 -0.23195337 -0.23127386
-0.22561754 -0.21687725 -0.21605680 -0.21593902
-0.21406071 -0.20937237 -0.20683638 -0.19793616
-0.19716847 -0.19699349 -0.19550380 -0.19407681
-0.19393350 -0.19336516 -0.19132635 -0.19007712
-0.18860876 -0.18708462 -0.18619767 -0.18613989
-0.18423371 -0.18327804 -0.18266385 -0.18208062
-0.18096360 -0.18075008 -0.17957808 -0.17928226
-0.17336930 -0.17168054 -0.17090544 -0.11279311
-0.09176547 -0.08857261 -0.08170116 -0.07783358
-0.07721544 -0.07678909 -0.07642652 -0.07617272
-0.07565298 -0.06982076 -0.06063179 -0.05889339
-0.05131463 -0.04735137 -0.04683312 -0.04295292
-0.03535241 -0.03468583 -0.03303876 -0.03300256
-0.03109514 -0.01297104 -0.00817539 -0.00247056
-0.00205691 0.00183626 0.00434448 0.00517183
0.00584948 0.00710219 0.00835569 0.01667529
0.01684061 0.01784783 0.01869330 0.02292182
0.02392864 0.02575080 0.03061356 0.03350454
0.03489697 0.03494897 0.03529631 0.03570135
0.03654195 0.03670199 0.03682642 0.03727723
0.03772486 0.03791984 0.04100765 0.04360576
0.04745596 0.04929406 0.05057091 0.05200869
0.05246165 0.05286189 0.05380819 0.05515457
0.05528147 0.05630181 0.05686068 0.05815034
0.05993032 0.06011921 0.06439894 0.06487495
0.06530904 0.07199477 0.07741084 0.07791338
0.07869981 0.07924653 0.08016118 0.08078666
0.08148739 0.08301317 0.08361582 0.08459038
0.08654908 0.08717810 0.08772336 0.08854672
0.08932793 0.08951928 0.09000856 0.09099939
0.09240571 0.09604772 0.09706564 0.09791483
0.10011291 0.10225728 0.10322860 0.10510473
0.10603408 0.10725209 0.10780189 0.11151937
0.11214095 0.11364680 0.11453871 0.11545613
0.11724804 0.11811614 0.11966111 0.12093716
0.12125856 0.12283030 0.12354833 0.12372677
0.12492745 0.12587390 0.12783189 0.12924896
0.13092664 0.13113961 0.13136661 0.13506923
0.13793516 0.13819468 0.14174018 0.14458220
0.14530249 0.14542152 0.14553131 0.14732566
0.14868631 0.15415259 0.15637564 0.15765285
0.15970348 0.16236212 0.16669227 0.16848351
0.17117441 0.17177885 0.18347712 0.18642393
Fermi Energy [eV] : 5.072853
Eigenvalues of the occupied subspace spin 2
---------------------------------------------
-3.50105455 -3.49903645 -3.46079160 -3.46047145
-3.45974114 -3.45964977 -3.45830017 -3.45814728
-3.45795835 -3.45791828 -3.45779788 -3.45774741
-3.45752174 -3.45743950 -3.45708621 -3.45705735
-3.45678735 -3.45669569 -3.45650125 -3.45619282
-3.45614553 -3.45544509 -3.45536834 -3.45518899
-0.29267214 -0.26541411 -0.26522929 -0.26485999
-0.26354199 -0.26216120 -0.26033261 -0.25821908
-0.25606502 -0.24821128 -0.24805504 -0.24748047
-0.24372644 -0.23247303 -0.23195337 -0.23127386
-0.22561754 -0.21687725 -0.21605680 -0.21593902
-0.21406071 -0.20937237 -0.20683638 -0.19793616
-0.19716847 -0.19699349 -0.19550380 -0.19407681
-0.19393350 -0.19336516 -0.19132635 -0.19007712
-0.18860876 -0.18708462 -0.18619767 -0.18613989
-0.18423371 -0.18327804 -0.18266385 -0.18208062
-0.18096360 -0.18075008 -0.17957808 -0.17928226
-0.17336930 -0.17168054 -0.17090544 -0.11279311
-0.09176547 -0.08857261 -0.08170116 -0.07783358
-0.07721544 -0.07678909 -0.07642652 -0.07617272
-0.07565298 -0.06982076 -0.06063179 -0.05889339
-0.05131463 -0.04735137 -0.04683312 -0.04295292
-0.03535241 -0.03468583 -0.03303876 -0.03300256
-0.03109514 -0.01297104 -0.00817539 -0.00247056
-0.00205691 0.00183626 0.00434448 0.00517183
0.00584948 0.00710219 0.00835569 0.01667529
0.01684061 0.01784783 0.01869330 0.02292182
0.02392864 0.02575080 0.03061356 0.03350454
0.03489697 0.03494897 0.03529631 0.03570135
0.03654195 0.03670199 0.03682642 0.03727723
0.03772486 0.03791984 0.04100765 0.04360576
0.04745596 0.04929406 0.05057091 0.05200869
0.05246165 0.05286189 0.05380819 0.05515457
0.05528147 0.05630181 0.05686068 0.05815034
0.05993032 0.06011921 0.06439894 0.06487495
0.06530904 0.07199477 0.07741084 0.07791338
0.07869981 0.07924653 0.08016118 0.08078666
0.08148739 0.08301317 0.08361582 0.08459038
0.08654908 0.08717810 0.08772336 0.08854672
0.08932793 0.08951928 0.09000856 0.09099939
0.09240571 0.09604772 0.09706564 0.09791483
0.10011291 0.10225728 0.10322860 0.10510473
0.10603408 0.10725209 0.10780189 0.11151937
0.11214095 0.11364680 0.11453871 0.11545613
0.11724804 0.11811614 0.11966111 0.12093716
0.12125856 0.12283030 0.12354833 0.12372677
0.12492745 0.12587390 0.12783189 0.12924896
0.13092664 0.13113961 0.13136661 0.13506923
0.13793516 0.13819468 0.14174018 0.14458220
0.14530249 0.14542152 0.14553131 0.14732566
0.14868631 0.15415259 0.15637564 0.15765285
0.15970348 0.16236212 0.16669227 0.16848351
0.17117441 0.17177885 0.18347712 0.18642393
Fermi Energy [eV] : 5.072853
Lowest Eigenvalues of the unoccupied subspace spin 1
-----------------------------------------------------
Reached convergence in 1 iterations
0.18426338 0.22235880 0.23861588 0.25162832
0.25863397 0.26240390 0.26365066 0.26441905
0.26727221 0.27220290 0.27929545 0.28049814
0.28075500 0.28104032 0.28125981 0.28185231
0.28229457 0.28326207 0.28411949 0.28483129
0.28581943 0.28626975 0.28813637 0.29324794
0.29476804 0.29629012 0.30238485 0.30363184
0.30664154 0.30731224 0.30805653 0.30864590
0.30961678 0.31062080 0.31154199 0.31180133
0.31253715 0.31411398 0.31418623 0.31471205
0.31507658 0.31553963 0.31603140 0.31752338
0.31965818 0.32014330 0.32115043 0.32295136
0.32412746 0.32515785 0.32594073 0.32734066
0.33138917 0.33989127 0.34175672 0.34326181
0.34556657 0.34632952 0.34845456 0.34895516
0.34932968 0.35157580 0.35399508 0.35503462
0.35833444 0.35901992 0.36052310 0.36120636
0.36262836 0.36409270 0.36480532 0.36637692
0.36875079 0.36983024 0.37107775 0.37300072
0.37381651 0.37511256 0.37876073 0.38126503
0.38348934 0.38460419 0.38626090 0.38909667
0.38958231 0.39010075 0.39122959 0.39130410
0.39207502 0.39248376 0.39359649 0.39740134
0.39929954 0.40151797 0.40401831 0.40478512
0.40541910 0.40581471 0.40628791 0.40680844
0.40719828 0.40814150 0.40952418 0.41075771
0.41339974 0.41465765 0.41692109 0.41806340
0.41962481 0.42035260 0.42331604 0.42365621
0.42414486 0.42490212 0.42562769 0.42739919
0.42760242 0.43133184 0.43213464 0.43584076
0.43735270 0.43809744 0.43937077 0.43970185
0.44085736 0.44164583 0.44297785 0.44458082
0.44522469 0.44667229 0.44818643 0.44873859
0.44900658 0.44926396 0.45007326 0.45365373
0.45388702 0.45662551 0.45776568 0.45895973
0.45949429 0.45986640 0.46127176 0.46297403
0.46478669 0.46520516 0.46812651 0.47130713
0.47206425 0.47298118 0.47653635 0.48009175
0.48227382 0.48268369 0.48397206 0.48507539
0.48695797 0.48777262 0.48860413 0.48940577
0.48955304 0.49111975 0.49554076 0.49731745
0.50345183 0.50523856 0.50740268 0.50877382
0.51139709 0.51233290 0.51707295 0.51813555
0.51940287 0.51990004 0.52170272 0.52279609
0.52623254 0.52937439 0.53342128 0.53587937
0.53927758 0.53992427 0.54166152 0.54228632
0.54599676 0.54769346 0.55102455 0.55216950
0.55319001 0.55458429 0.55653237 0.55834931
0.56024207 0.56040789 0.56167152 0.56306864
0.56397248 0.56492636 0.56736739 0.57034309
0.57261048 0.57489583 0.58124653 0.58153337
0.58210716 0.58443609 0.58730609 0.58789761
0.59133084 0.59370623 0.59429553 0.59504906
0.59553877 0.59642724 0.59888648 0.60041857
0.60287940 0.60618790 0.60870317 0.60949194
0.60984997 0.61290507 0.61786718 0.61849134
0.61916309 0.62130339 0.62263231 0.62320164
0.62436362 0.62822968 0.62969171 0.63076340
0.63158746 0.63204326 0.63291379 0.63369867
0.63426433 0.63684600 0.63908507 0.63968658
0.64101571 0.64162059 0.64443815 0.64577823
0.64723739 0.64877569 0.65099600 0.65128534
0.65288904 0.65533135 0.65651360 0.65695836
0.65851487 0.65972234 0.66095848 0.66359149
0.66609291 0.66818912 0.66997778 0.67183235
0.67278108 0.67607834 0.67945631 0.68667502
0.68832796 0.69164517 0.69315085 0.69372379
0.69466909 0.69589288 0.69782015 0.69928704
0.70138396 0.70254709 0.70298595 0.70364054
0.70526520 0.70670105 0.70708288 0.70854368
0.70889552 0.71019511 0.71170030 0.71230002
0.71479367 0.71596773 0.71740394 0.71944493
0.72266446 0.72420076 0.72522911 0.72608100
0.72765427 0.72952454 0.72985497 0.73194144
0.73353120 0.73406110 0.73483428 0.73721125
0.73762996 0.73831691 0.73866558 0.73933848
0.74003896 0.74085916 0.74337302 0.74530025
0.74568312 0.74645724 0.74682029 0.74781639
0.74926450 0.75186482 0.75361573 0.75436859
0.75606145 0.75807751 0.75970540 0.76159776
0.76227109 0.76342659 0.76649185 0.76853887
0.77122977 0.77373294 0.77767514 0.78158561
0.78604798 0.78796037 0.78911340 0.79089293
0.79243233 0.79305884 0.79383784 0.79530998
0.79681103 0.79987792 0.80130726 0.80298037
0.80397008 0.80655982 0.80812873 0.80923209
0.81261511 0.81368563 0.81666094 0.81801321
0.82190811 0.82360964 0.82472723 0.82813147
0.82891728 0.83007620 0.83290069 0.83635434
0.83696271 0.83808721 0.84201952 0.84298502
0.84450113 0.84493143 0.84733669 0.84875429
0.84978178 0.85030618 0.85107560 0.85232399
0.85342135 0.85570914 0.85728785 0.86010981
0.86187915 0.86420801 0.86527525 0.86660919
0.86956560 0.87055237 0.87336929 0.87490934
0.88024232 0.88055361 0.88413422 0.88571133
0.88930971 0.89130246 0.89485817 0.89671429
0.89822720 0.90002792 0.90087630 0.90154476
0.90224277 0.90248463 0.90491633 0.90608268
0.90787680 0.90973282 0.91205038 0.91439843
0.91474024 0.91671590 0.91772043 0.91963581
0.92048999 0.92201880 0.92377450 0.92488767
0.92546135 0.92776129 0.92999895 0.93129439
0.93366155 0.93443246 0.93545448 0.93827924
0.93938828 0.94296125 0.94493356 0.94677681
0.94738120 0.94795554 0.94876157 0.94916143
0.95026690 0.95106931 0.95157902 0.95219841
0.95340036 0.95437313 0.95576476 0.95632232
0.95758542 0.95859882 0.96146451 0.96244747
0.96366696 0.96409662 0.96510709 0.96595649
0.96670401 0.96834236 0.96862839 0.96978553
0.97115673 0.97262370 0.97668900 0.97895494
0.97932013 0.98235536 0.98525866 0.98870738
0.99242289 0.99321945 0.99391414 0.99589623
0.99867337 0.99931172 1.00072561 1.00132538
1.00215944 1.00351493 1.00441355 1.00701753
1.00882539 1.00960705 1.01136203 1.01232982
1.01345374 1.01435359 1.01708372 1.01869476
1.01930891 1.02089623 1.02238726 1.02306880
1.02480210 1.02731519 1.02984592 1.03081040
1.03163490 1.03194411 1.03339368 1.03380341
1.03428896 1.03516883 1.03601145 1.03657858
1.03765696 1.03821787 1.03893661 1.04079201
1.04111796 1.04375770 1.04556687 1.04692624
1.04882338 1.04983091 1.05103892 1.05257994
1.05317850 1.05372632 1.05414529 1.05455002
1.05508828 1.05555680 1.05666213 1.05926194
1.06127330 1.06180482 1.06261812 1.06515150
1.06595415 1.06785346 1.06829709 1.06861295
1.06950352 1.07033201 1.07088135 1.07224606
1.07279998 1.07455592 1.07651603 1.07689365
1.07973978 1.08254726 1.08461053 1.08563391
1.08778924 1.08825383 1.08960122 1.09022795
1.09335267 1.09356158 1.09453320 1.09662036
1.09771288 1.09888728 1.10049644 1.10132573
1.10151844 1.10272453 1.10353341 1.10533193
1.10588356 1.10688405 1.10791676 1.10869474
1.10935507 1.11099728 1.11214660 1.11250812
1.11363849 1.11505991 1.11705168 1.11867193
1.12045560 1.12464632 1.12601986 1.12803685
1.12841777 1.13191113 1.13253130 1.13636163
1.13956950 1.14192466 1.14259599 1.14478337
1.14491312 1.14675369 1.14742478 1.14863009
1.15099816 1.15199758 1.15345992 1.15610814
1.15872499 1.16500348 1.16958567 1.17146318
1.17325537 1.17378542 1.17486822 1.17586724
1.17626958 1.17674630 1.17805277 1.17926313
1.18058814 1.18112587 1.18281876 1.18396529
1.18494752 1.18622499 1.18782096 1.18931615
1.19234974 1.20001505 1.20084809 1.20592497
1.21468468 1.21700179 1.21955492 1.22120925
1.22260310 1.22447152 1.22776165 1.23142804
1.23576859 1.23596388 1.23675780 1.23793081
1.23836523 1.23951316 1.24067369 1.24144660
1.24192928 1.24225677 1.24305257 1.24466591
1.24531417 1.24580968 1.24972606 1.25549244
1.25743751 1.25858334 1.26177749 1.26401518
1.26637339 1.26673315 1.26757046 1.27208843
1.27292733 1.27553425 1.27887852 1.28180204
1.28260557 1.28279470 1.28407161 1.28936922
1.29316922 1.29444003 1.29741485 1.29857210
1.30511892 1.30622847 1.30790185 1.30979962
1.30997196 1.31283149 1.31513317 1.31741223
1.31911308 1.32669683 1.33106782 1.33412300
1.33556924 1.33754242 1.34246870 1.34412455
1.35678392 1.36111071 1.36204413 1.36328822
1.36479502 1.36612174 1.36931847 1.37183947
1.37446189 1.37645361 1.38147523 1.38237275
1.38661564 1.38741750 1.39257052 1.40038684
1.40713545 1.40941265 1.41249023 1.41630515
1.42017847 1.42109536 1.42226114 1.42395606
1.42544790 1.42795733 1.42876062 1.43182366
1.43848789 1.44573988 1.45166374 1.45362735
1.45489820 1.45653400 1.45871079 1.46019246
1.46376652 1.46428750 1.46742544 1.47021239
1.47125799 1.47491261 1.47525047 1.47967023
1.48468130 1.48539970 1.48757413 1.48820259
1.48884434 1.49117878 1.49156185 1.50346911
1.51263918 1.52287664 1.52682664 1.53277647
1.53910082 1.54277870 1.55077761 1.55977857
1.56601333 1.57040886 1.57640144 1.57899865
1.58503486 1.58785892 1.59153843 1.59226824
1.59697301 1.60317639 1.60683308 1.61465866
1.61967744 1.62209272 1.62636945 1.63139663
1.63219518 1.63571770 1.63825557 1.64149822
1.64773542 1.65155266 1.66199115 1.66862664
1.67121836 1.68054664 1.69331261 1.70344353
1.70495123 1.71249429 1.71919228 1.72320046
1.72843126 1.74749008 1.75106904 1.75558725
1.76292761 1.76651914 1.77802683 1.78111624
1.78432888 1.78678378 1.79055752 1.79536509
1.79899851 1.83655575 1.84004998 1.85518895
1.86325885 1.88185532 1.88494335 1.88840851
1.89162343 1.89219070 1.89796870 1.91271132
1.92087842 1.92820151 1.93110265 1.95983634
1.98909907 1.99150914 2.00559999 2.01640183
2.04058931 2.04802768 2.05331035 2.06655620
2.09147546 2.12047340 2.13384960 2.19589294
2.30631577 2.42198171 2.54940798 2.57971808
2.98027022 2.99000826 3.05732742 3.06108205
3.17524543 3.17802643 3.31813955 3.32298024
3.32693034 3.33803094 3.38591728 3.38593466
3.38735484 3.38811292 3.38868380 3.38887579
3.38924754 3.38938246 3.38978860 3.39009841
3.39043714 3.39198312 3.39241479 3.39310287
3.39353473 3.39403379 3.39421540 3.39440119
3.39508240 3.39565136 3.39620115 3.39791306
3.39858203 3.40493978 3.50636306 3.51004567
3.51246081 3.51417620 3.52954319 3.53103000
3.53549430 3.54141424 3.55576466 3.55774279
3.55939591 3.58756196 3.68182568 3.69729714
3.75368877 3.75578453 3.75612037 3.76726441
3.80016368 3.80930058 3.88735399 3.88798238
3.88945384 3.89618547 3.90841019 3.91306539
3.94509617 3.94525135 3.94653844 3.94826362
3.94957399 3.94973034 3.95042241 3.96525358
4.05191924 4.05552854 4.09455470 4.09753551
5.87004562 5.87119049 5.87270375 5.87381980
5.94657560 5.94994219 5.95243773 5.95803964
5.95967976 5.95972679 5.96182187 5.98769370
5.99835255 6.00058430 6.00247378 6.00398861
6.01074655 6.01201459 6.01589759 6.01615091
6.09313935 6.09373685 6.11532994 6.11779970
Lowest Eigenvalues of the unoccupied subspace spin 2
-----------------------------------------------------
Reached convergence in 1 iterations
0.18426338 0.22235880 0.23861588 0.25162832
0.25863397 0.26240390 0.26365066 0.26441905
0.26727221 0.27220290 0.27929545 0.28049814
0.28075500 0.28104032 0.28125981 0.28185231
0.28229457 0.28326207 0.28411949 0.28483129
0.28581943 0.28626975 0.28813637 0.29324794
0.29476804 0.29629012 0.30238485 0.30363184
0.30664154 0.30731225 0.30805653 0.30864591
0.30961678 0.31062080 0.31154199 0.31180133
0.31253715 0.31411398 0.31418623 0.31471205
0.31507658 0.31553963 0.31603140 0.31752338
0.31965818 0.32014330 0.32115043 0.32295137
0.32412746 0.32515785 0.32594073 0.32734066
0.33138917 0.33989127 0.34175672 0.34326181
0.34556657 0.34632952 0.34845456 0.34895517
0.34932969 0.35157580 0.35399508 0.35503462
0.35833444 0.35901993 0.36052310 0.36120636
0.36262836 0.36409270 0.36480533 0.36637692
0.36875080 0.36983024 0.37107775 0.37300072
0.37381651 0.37511257 0.37876073 0.38126503
0.38348934 0.38460419 0.38626090 0.38909667
0.38958231 0.39010075 0.39122959 0.39130410
0.39207502 0.39248376 0.39359649 0.39740134
0.39929954 0.40151797 0.40401831 0.40478512
0.40541910 0.40581472 0.40628791 0.40680844
0.40719828 0.40814150 0.40952419 0.41075771
0.41339974 0.41465765 0.41692109 0.41806340
0.41962481 0.42035260 0.42331604 0.42365621
0.42414486 0.42490212 0.42562769 0.42739919
0.42760242 0.43133185 0.43213464 0.43584076
0.43735270 0.43809744 0.43937077 0.43970185
0.44085736 0.44164583 0.44297785 0.44458082
0.44522469 0.44667229 0.44818643 0.44873859
0.44900658 0.44926396 0.45007326 0.45365373
0.45388702 0.45662551 0.45776568 0.45895973
0.45949429 0.45986641 0.46127176 0.46297403
0.46478670 0.46520516 0.46812651 0.47130713
0.47206425 0.47298118 0.47653635 0.48009175
0.48227382 0.48268369 0.48397206 0.48507539
0.48695798 0.48777262 0.48860413 0.48940577
0.48955305 0.49111975 0.49554077 0.49731746
0.50345183 0.50523856 0.50740270 0.50877382
0.51139709 0.51233290 0.51707295 0.51813555
0.51940287 0.51990004 0.52170272 0.52279610
0.52623255 0.52937439 0.53342128 0.53587937
0.53927759 0.53992428 0.54166152 0.54228632
0.54599676 0.54769346 0.55102455 0.55216950
0.55319001 0.55458429 0.55653237 0.55834931
0.56024208 0.56040789 0.56167153 0.56306864
0.56397248 0.56492636 0.56736739 0.57034309
0.57261048 0.57489583 0.58124653 0.58153338
0.58210717 0.58443609 0.58730609 0.58789761
0.59133084 0.59370623 0.59429553 0.59504906
0.59553877 0.59642724 0.59888648 0.60041857
0.60287941 0.60618790 0.60870318 0.60949194
0.60984997 0.61290507 0.61786720 0.61849134
0.61916310 0.62130339 0.62263231 0.62320164
0.62436362 0.62822969 0.62969171 0.63076340
0.63158746 0.63204327 0.63291379 0.63369867
0.63426433 0.63684600 0.63908507 0.63968658
0.64101571 0.64162059 0.64443816 0.64577823
0.64723739 0.64877569 0.65099600 0.65128534
0.65288904 0.65533135 0.65651361 0.65695836
0.65851487 0.65972234 0.66095848 0.66359149
0.66609291 0.66818913 0.66997778 0.67183235
0.67278108 0.67607834 0.67945632 0.68667502
0.68832796 0.69164517 0.69315085 0.69372379
0.69466910 0.69589288 0.69782015 0.69928704
0.70138397 0.70254709 0.70298596 0.70364054
0.70526520 0.70670105 0.70708288 0.70854368
0.70889552 0.71019511 0.71170030 0.71230002
0.71479367 0.71596773 0.71740394 0.71944493
0.72266446 0.72420076 0.72522911 0.72608100
0.72765427 0.72952454 0.72985497 0.73194145
0.73353120 0.73406110 0.73483428 0.73721126
0.73762996 0.73831691 0.73866559 0.73933848
0.74003896 0.74085916 0.74337302 0.74530025
0.74568312 0.74645724 0.74682029 0.74781639
0.74926450 0.75186482 0.75361573 0.75436859
0.75606145 0.75807752 0.75970540 0.76159776
0.76227109 0.76342659 0.76649187 0.76853887
0.77122977 0.77373295 0.77767514 0.78158563
0.78604798 0.78796038 0.78911340 0.79089293
0.79243233 0.79305884 0.79383784 0.79530999
0.79681103 0.79987792 0.80130726 0.80298037
0.80397008 0.80655982 0.80812873 0.80923209
0.81261512 0.81368563 0.81666094 0.81801322
0.82190811 0.82360964 0.82472724 0.82813148
0.82891729 0.83007620 0.83290069 0.83635434
0.83696271 0.83808721 0.84201953 0.84298502
0.84450113 0.84493143 0.84733669 0.84875429
0.84978179 0.85030618 0.85107560 0.85232399
0.85342137 0.85570914 0.85728785 0.86010981
0.86187917 0.86420802 0.86527527 0.86660919
0.86956562 0.87055238 0.87336930 0.87490934
0.88024232 0.88055362 0.88413423 0.88571133
0.88930971 0.89130248 0.89485817 0.89671429
0.89822722 0.90002792 0.90087631 0.90154476
0.90224278 0.90248463 0.90491633 0.90608268
0.90787680 0.90973282 0.91205038 0.91439843
0.91474024 0.91671590 0.91772043 0.91963582
0.92048999 0.92201880 0.92377450 0.92488767
0.92546136 0.92776129 0.92999895 0.93129439
0.93366155 0.93443246 0.93545448 0.93827925
0.93938828 0.94296125 0.94493357 0.94677681
0.94738120 0.94795554 0.94876157 0.94916143
0.95026690 0.95106932 0.95157902 0.95219841
0.95340037 0.95437315 0.95576476 0.95632232
0.95758542 0.95859882 0.96146451 0.96244747
0.96366696 0.96409662 0.96510710 0.96595651
0.96670401 0.96834236 0.96862839 0.96978553
0.97115673 0.97262371 0.97668900 0.97895494
0.97932014 0.98235536 0.98525866 0.98870739
0.99242289 0.99321945 0.99391414 0.99589624
0.99867339 0.99931172 1.00072561 1.00132539
1.00215944 1.00351493 1.00441355 1.00701753
1.00882539 1.00960705 1.01136203 1.01232985
1.01345376 1.01435360 1.01708372 1.01869477
1.01930895 1.02089624 1.02238726 1.02306880
1.02480212 1.02731519 1.02984594 1.03081040
1.03163490 1.03194412 1.03339368 1.03380342
1.03428896 1.03516885 1.03601145 1.03657859
1.03765696 1.03821788 1.03893661 1.04079203
1.04111796 1.04375770 1.04556687 1.04692625
1.04882338 1.04983091 1.05103892 1.05257994
1.05317850 1.05372632 1.05414529 1.05455003
1.05508829 1.05555680 1.05666213 1.05926194
1.06127330 1.06180482 1.06261814 1.06515150
1.06595416 1.06785349 1.06829709 1.06861297
1.06950353 1.07033206 1.07088137 1.07224607
1.07279998 1.07455593 1.07651606 1.07689365
1.07973978 1.08254726 1.08461053 1.08563392
1.08778924 1.08825383 1.08960122 1.09022795
1.09335267 1.09356158 1.09453320 1.09662037
1.09771290 1.09888729 1.10049644 1.10132580
1.10151844 1.10272454 1.10353341 1.10533194
1.10588356 1.10688405 1.10791677 1.10869475
1.10935507 1.11099728 1.11214660 1.11250812
1.11363849 1.11505991 1.11705169 1.11867193
1.12045560 1.12464632 1.12601988 1.12803686
1.12841781 1.13191115 1.13253131 1.13636165
1.13956950 1.14192466 1.14259602 1.14478337
1.14491313 1.14675369 1.14742480 1.14863009
1.15099816 1.15199761 1.15345993 1.15610818
1.15872499 1.16500348 1.16958568 1.17146318
1.17325537 1.17378542 1.17486824 1.17586724
1.17626959 1.17674630 1.17805277 1.17926321
1.18058815 1.18112588 1.18281878 1.18396529
1.18494758 1.18622500 1.18782098 1.18931618
1.19234974 1.20001506 1.20084809 1.20592497
1.21468469 1.21700180 1.21955493 1.22120926
1.22260310 1.22447152 1.22776172 1.23142806
1.23576859 1.23596391 1.23675781 1.23793081
1.23836524 1.23951328 1.24067372 1.24144662
1.24192929 1.24225678 1.24305261 1.24466591
1.24531417 1.24580977 1.24972607 1.25549245
1.25743753 1.25858334 1.26177749 1.26401521
1.26637339 1.26673315 1.26757046 1.27208844
1.27292736 1.27553425 1.27887853 1.28180206
1.28260558 1.28279470 1.28407162 1.28936922
1.29316924 1.29444003 1.29741489 1.29857212
1.30511892 1.30622850 1.30790189 1.30979965
1.30997197 1.31283156 1.31513318 1.31741224
1.31911318 1.32669684 1.33106784 1.33412300
1.33556927 1.33754242 1.34246871 1.34412456
1.35678392 1.36111078 1.36204414 1.36328822
1.36479504 1.36612181 1.36931847 1.37183952
1.37446189 1.37645364 1.38147529 1.38237286
1.38661564 1.38741750 1.39257055 1.40038685
1.40713554 1.40941266 1.41249023 1.41630518
1.42017847 1.42109540 1.42226114 1.42395608
1.42544791 1.42795733 1.42876066 1.43182368
1.43848789 1.44573991 1.45166375 1.45362791
1.45489822 1.45653400 1.45871081 1.46019247
1.46376660 1.46428761 1.46742549 1.47021239
1.47125805 1.47491263 1.47525047 1.47967027
1.48468131 1.48539971 1.48757414 1.48820259
1.48884434 1.49117880 1.49156188 1.50346934
1.51263918 1.52287674 1.52682669 1.53277653
1.53910082 1.54277879 1.55077761 1.55977857
1.56601339 1.57040888 1.57640148 1.57899866
1.58503489 1.58785896 1.59153849 1.59226828
1.59697302 1.60317642 1.60683311 1.61465866
1.61967746 1.62209293 1.62636954 1.63139667
1.63219519 1.63571786 1.63825559 1.64149822
1.64773546 1.65155276 1.66199117 1.66862676
1.67121838 1.68054667 1.69331327 1.70344355
1.70495124 1.71249431 1.71919264 1.72320056
1.72843134 1.74749021 1.75106915 1.75558730
1.76292768 1.76651922 1.77802691 1.78111624
1.78432890 1.78678380 1.79055767 1.79536521
1.79899866 1.83655577 1.84004999 1.85518899
1.86325885 1.88185534 1.88494382 1.88840853
1.89162349 1.89219076 1.89796870 1.91271149
1.92087842 1.92820192 1.93110267 1.95983742
1.98909907 1.99150978 2.00560028 2.01640299
2.04058976 2.04802783 2.05331035 2.06655620
2.09147601 2.12047352 2.13385033 2.19589319
2.30631585 2.42198212 2.54940803 2.57971834
2.98027033 2.99000839 3.05732767 3.06108342
3.17524566 3.17802647 3.31813955 3.32298028
3.32693084 3.33803097 3.38591728 3.38593466
3.38735484 3.38811292 3.38868381 3.38887581
3.38924754 3.38938246 3.38978860 3.39009843
3.39043715 3.39198312 3.39241479 3.39310287
3.39353474 3.39403380 3.39421541 3.39440119
3.39508240 3.39565138 3.39620117 3.39791306
3.39858204 3.40493978 3.50636312 3.51004580
3.51246088 3.51417625 3.52954322 3.53103014
3.53549443 3.54141470 3.55576482 3.55774309
3.55939623 3.58756211 3.68182579 3.69729726
3.75368928 3.75578453 3.75612057 3.76726457
3.80016394 3.80930060 3.88735410 3.88798241
3.88945465 3.89618645 3.90841040 3.91306550
3.94509618 3.94525143 3.94653844 3.94826364
3.94957400 3.94973072 3.95042274 3.96525360
4.05191934 4.05552867 4.09455516 4.09753711
5.87004566 5.87119049 5.87270376 5.87381989
5.94657560 5.94994219 5.95243796 5.95803964
5.95967976 5.95972689 5.96182198 5.98769371
5.99835257 6.00058529 6.00247412 6.00398864
6.01074763 6.01201459 6.01589797 6.01615097
6.09313954 6.09373713 6.11533032 6.11779987
HOMO - LUMO gap [eV] : -0.058791
HOMO - LUMO gap [eV] : -0.058791
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -758.056209963398942
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 20 x 28 x 20 89600 100.0% 0.0% 0.0%
flops 48 x 28 x 48 516096 100.0% 0.0% 0.0%
flops 20 x 28 x 32 860160 100.0% 0.0% 0.0%
flops 32 x 28 x 20 860160 100.0% 0.0% 0.0%
flops 48 x 28 x 64 1376256 100.0% 0.0% 0.0%
flops 64 x 28 x 48 1376256 100.0% 0.0% 0.0%
flops 39 x 28 x 20 1397760 100.0% 0.0% 0.0%
flops 20 x 28 x 39 1397760 100.0% 0.0% 0.0%
flops 28 x 28 x 39 1956864 100.0% 0.0% 0.0%
flops 39 x 28 x 48 3354624 100.0% 0.0% 0.0%
flops 48 x 28 x 39 3354624 100.0% 0.0% 0.0%
flops 33 x 28 x 20 3548160 100.0% 0.0% 0.0%
flops 20 x 28 x 33 3548160 100.0% 0.0% 0.0%
flops 64 x 28 x 64 3670016 100.0% 0.0% 0.0%
flops 7 x 28 x 28 4214784 100.0% 0.0% 0.0%
flops 28 x 28 x 33 4967424 100.0% 0.0% 0.0%
flops 7 x 20 x 20 5644800 100.0% 0.0% 0.0%
flops 48 x 48 x 39 5750784 100.0% 0.0% 0.0%
flops 33 x 28 x 48 8515584 100.0% 0.0% 0.0%
flops 48 x 28 x 33 8515584 100.0% 0.0% 0.0%
flops 39 x 28 x 64 8945664 100.0% 0.0% 0.0%
flops 64 x 28 x 39 8945664 100.0% 0.0% 0.0%
flops 32 x 28 x 48 9977856 100.0% 0.0% 0.0%
flops 48 x 28 x 32 9977856 100.0% 0.0% 0.0%
flops 39 x 28 x 39 10902528 100.0% 0.0% 0.0%
flops 48 x 48 x 33 14598144 100.0% 0.0% 0.0%
flops 48 x 64 x 39 15335424 100.0% 0.0% 0.0%
flops 64 x 48 x 39 15335424 100.0% 0.0% 0.0%
flops 48 x 32 x 48 15925248 100.0% 0.0% 0.0%
flops 39 x 48 x 39 18690048 100.0% 0.0% 0.0%
flops 33 x 28 x 64 22708224 100.0% 0.0% 0.0%
flops 64 x 28 x 33 22708224 100.0% 0.0% 0.0%
flops 13 x 28 x 28 23482368 100.0% 0.0% 0.0%
flops 7 x 28 x 7 25288704 100.0% 0.0% 0.0%
flops 32 x 28 x 64 26607616 100.0% 0.0% 0.0%
flops 64 x 28 x 32 26607616 100.0% 0.0% 0.0%
flops 33 x 28 x 39 27675648 100.0% 0.0% 0.0%
flops 39 x 28 x 33 27675648 100.0% 0.0% 0.0%
flops 13 x 20 x 20 31449600 100.0% 0.0% 0.0%
flops 20 x 20 x 20 33024000 100.0% 0.0% 0.0%
flops 48 x 64 x 33 38928384 100.0% 0.0% 0.0%
flops 64 x 48 x 33 38928384 100.0% 0.0% 0.0%
flops 64 x 64 x 39 40894464 100.0% 0.0% 0.0%
flops 64 x 32 x 48 42467328 100.0% 0.0% 0.0%
flops 48 x 32 x 64 42467328 100.0% 0.0% 0.0%
flops 33 x 48 x 39 47443968 100.0% 0.0% 0.0%
flops 39 x 48 x 33 47443968 100.0% 0.0% 0.0%
flops 39 x 64 x 39 49840128 100.0% 0.0% 0.0%
flops 28 x 32 x 39 60383232 100.0% 0.0% 0.0%
flops 33 x 28 x 33 70253568 100.0% 0.0% 0.0%
flops 39 x 28 x 32 78274560 100.0% 0.0% 0.0%
flops 39 x 32 x 48 103514112 100.0% 0.0% 0.0%
flops 64 x 64 x 33 103809024 100.0% 0.0% 0.0%
flops 32 x 48 x 39 111181824 100.0% 0.0% 0.0%
flops 64 x 32 x 64 113246208 100.0% 0.0% 0.0%
flops 33 x 48 x 33 120434688 100.0% 0.0% 0.0%
flops 33 x 64 x 39 126517248 100.0% 0.0% 0.0%
flops 39 x 64 x 33 126517248 100.0% 0.0% 0.0%
flops 32 x 28 x 39 138657792 100.0% 0.0% 0.0%
flops 7 x 28 x 13 140894208 100.0% 0.0% 0.0%
flops 13 x 28 x 7 140894208 100.0% 0.0% 0.0%
flops 28 x 32 x 33 153280512 100.0% 0.0% 0.0%
flops 33 x 28 x 32 198696960 100.0% 0.0% 0.0%
flops 32 x 28 x 32 201162752 100.0% 0.0% 0.0%
flops 48 x 32 x 39 214695936 100.0% 0.0% 0.0%
flops 7 x 32 x 32 235339776 100.0% 0.0% 0.0%
flops 33 x 32 x 48 262766592 100.0% 0.0% 0.0%
flops 39 x 32 x 64 276037632 100.0% 0.0% 0.0%
flops 32 x 48 x 33 282230784 100.0% 0.0% 0.0%
flops 32 x 64 x 39 296484864 100.0% 0.0% 0.0%
flops 32 x 32 x 48 307888128 100.0% 0.0% 0.0%
flops 48 x 32 x 32 307888128 100.0% 0.0% 0.0%
flops 20 x 20 x 32 317030400 100.0% 0.0% 0.0%
flops 32 x 20 x 20 317030400 100.0% 0.0% 0.0%
flops 20 x 32 x 20 319795200 100.0% 0.0% 0.0%
flops 33 x 64 x 33 321159168 100.0% 0.0% 0.0%
flops 32 x 28 x 33 351977472 100.0% 0.0% 0.0%
flops 7 x 7 x 20 495096000 100.0% 0.0% 0.0%
flops 20 x 20 x 39 514675200 100.0% 0.0% 0.0%
flops 48 x 32 x 33 544997376 100.0% 0.0% 0.0%
flops 64 x 32 x 39 572522496 100.0% 0.0% 0.0%
flops 33 x 32 x 64 700710912 100.0% 0.0% 0.0%
flops 39 x 20 x 20 712857600 100.0% 0.0% 0.0%
flops 32 x 64 x 33 752615424 100.0% 0.0% 0.0%
flops 13 x 28 x 13 784982016 100.0% 0.0% 0.0%
flops 64 x 32 x 32 821035008 100.0% 0.0% 0.0%
flops 32 x 32 x 64 821035008 100.0% 0.0% 0.0%
flops 20 x 20 x 33 1306483200 100.0% 0.0% 0.0%
flops 13 x 32 x 32 1311178752 100.0% 0.0% 0.0%
flops 64 x 32 x 33 1453326336 100.0% 0.0% 0.0%
flops 7 x 20 x 7 1527482880 100.0% 0.0% 0.0%
flops 39 x 20 x 39 1798917120 100.0% 0.0% 0.0%
flops 33 x 20 x 20 1809561600 100.0% 0.0% 0.0%
flops 7 x 13 x 20 2648056320 100.0% 0.0% 0.0%
flops 13 x 7 x 20 2648056320 100.0% 0.0% 0.0%
flops 32 x 20 x 32 3043491840 100.0% 0.0% 0.0%
flops 32 x 32 x 20 3070033920 100.0% 0.0% 0.0%
flops 20 x 32 x 32 3070033920 100.0% 0.0% 0.0%
flops 33 x 20 x 39 4566481920 100.0% 0.0% 0.0%
flops 39 x 20 x 33 4566481920 100.0% 0.0% 0.0%
flops 7 x 7 x 32 4752921600 100.0% 0.0% 0.0%
flops 32 x 20 x 39 4940881920 100.0% 0.0% 0.0%
flops 20 x 32 x 39 4984012800 100.0% 0.0% 0.0%
flops 39 x 20 x 32 6843432960 100.0% 0.0% 0.0%
flops 39 x 32 x 20 6886563840 100.0% 0.0% 0.0%
flops 7 x 20 x 13 8510261760 100.0% 0.0% 0.0%
flops 13 x 20 x 7 8510261760 100.0% 0.0% 0.0%
flops 33 x 20 x 33 11591838720 100.0% 0.0% 0.0%
flops 32 x 20 x 33 12542238720 100.0% 0.0% 0.0%
flops 20 x 32 x 33 12651724800 100.0% 0.0% 0.0%
flops 13 x 13 x 20 14958365760 100.0% 0.0% 0.0%
flops 7 x 32 x 7 15444172800 100.0% 0.0% 0.0%
flops 33 x 20 x 32 17371791360 100.0% 0.0% 0.0%
flops 33 x 32 x 20 17481277440 100.0% 0.0% 0.0%
flops 39 x 32 x 39 17967366144 100.0% 0.0% 0.0%
flops 7 x 13 x 32 25421340672 100.0% 0.0% 0.0%
flops 13 x 7 x 32 25421340672 100.0% 0.0% 0.0%
flops 32 x 32 x 32 35424829440 100.0% 0.0% 0.0%
flops 33 x 32 x 39 45609467904 100.0% 0.0% 0.0%
flops 39 x 32 x 33 45609467904 100.0% 0.0% 0.0%
flops 13 x 20 x 13 47414315520 100.0% 0.0% 0.0%
flops 32 x 32 x 39 53860564992 100.0% 0.0% 0.0%
flops 39 x 32 x 32 68112285696 100.0% 0.0% 0.0%
flops 7 x 32 x 13 86046105600 100.0% 0.0% 0.0%
flops 13 x 32 x 7 86046105600 100.0% 0.0% 0.0%
flops 33 x 32 x 33 115777880064 100.0% 0.0% 0.0%
flops 32 x 32 x 33 136722972672 100.0% 0.0% 0.0%
flops 13 x 13 x 32 143600311296 100.0% 0.0% 0.0%
flops 33 x 32 x 32 172900417536 100.0% 0.0% 0.0%
flops 13 x 32 x 13 479399731200 100.0% 0.0% 0.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 1.778952E+12 100.0% 0.0% 0.0%
flops max/rank 12.552794E+09 100.0% 0.0% 0.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 131412224 100.0% 0.0% 0.0%
number of processed stacks 58049284 100.0% 0.0% 0.0%
average stack size 2.3 0.0 0.0
marketing flops 2.042968E+12
-------------------------------------------------------------------------------
# multiplications 9799
max memory usage/rank 970.780672E+06
# max total images/rank 1
# max 3D layers 1
# MPI messages exchanged 622118912
MPI messages size (bytes):
total size 1.264868E+12
min size 0.000000E+00
max size 32.768000E+03
average size 2.033161E+03
MPI breakdown and total messages size (bytes):
size <= 128 477756066 0
128 < size <= 8192 21477482 138900101888
8192 < size <= 32768 122885364 1126191109632
32768 < size <= 131072 0 0
131072 < size <= 4194304 0 0
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 131 12.
MP_Allreduce 49866 8.
MP_Alltoall 30864 939305.
MP_ISend 1254080 2311.
MP_IRecv 1254080 2234.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- GRID STATISTICS -
- -
-------------------------------------------------------------------------------
LP KERNEL OPERATION COUNT PERCENT
0 general integrate 192 0.00%
0 general collocate 190 0.00%
2 general integrate 14303520 3.01%
2 general collocate 28675152 6.04%
3 general integrate 65245740 13.74%
3 general collocate 130802174 27.55%
4 general integrate 78453480 16.52%
4 general collocate 157280548 33.13%
-------------------------------------------------------------------------------
MEMORY| Estimated peak process memory [MiB] 927
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 8795083 cutoff [a.u.] 375.00
count for grid 2: 12407149 cutoff [a.u.] 125.00
count for grid 3: 13158922 cutoff [a.u.] 41.67
count for grid 4: 7072544 cutoff [a.u.] 13.89
count for grid 5: 1224182 cutoff [a.u.] 4.63
total gridlevel count : 42657880
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 5
MP_Bcast 5344 145230.
MP_Allreduce 14600 1641.
MP_Sync 10157
MP_Alltoall 18082 862064608.
MP_ISendRecv 6459222 31314.
MP_Wait 6469318
MP_comm_split 56
MP_ISend 268876 598.
MP_IRecv 490848 525.
MP_Recv 1260 61824.
MP_Write_All 3 203252.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- R E F E R E N C E S -
- -
-------------------------------------------------------------------------------
CP2K version 8.0 (Development Version), 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
VandeVondele, J; Hutter, J.
JOURNAL OF CHEMICAL PHYSICS, 118 (10), 4365-4369 (2003).
An efficient orbital transformation method for electronic structure
calculations.
https://doi.org/10.1063/1.1543154
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 1.244 1.465 4673.935 4673.969
qs_energies 1 2.0 0.020 0.041 4670.939 4670.951
scf_env_do_scf 1 3.0 0.013 0.020 4640.610 4640.616
scf_env_do_scf_inner_loop 420 4.0 0.083 0.262 4516.954 4518.080
qs_rho_update_rho 421 5.0 0.012 0.016 3320.296 3320.340
calculate_rho_elec 842 6.0 0.329 0.448 3320.284 3320.328
rs_pw_transfer 6314 9.0 0.380 0.442 2359.266 3164.012
density_rs2pw 842 7.0 0.143 0.168 2090.660 2892.869
mp_waitall_1 9134646 11.8 1867.303 2696.406 1867.303 2696.406
rs_pw_transfer_RS2PW_380 844 9.0 257.754 340.335 1782.529 2606.537
grid_collocate_task_list 842 7.0 1124.990 2468.088 1124.990 2468.088
qs_ks_update_qs_env 441 5.0 0.017 0.021 1169.305 1169.844
rebuild_ks_matrix 420 6.0 0.009 0.017 1168.862 1169.407
qs_ks_build_kohn_sham_matrix 420 7.0 0.195 0.224 1168.853 1169.399
sum_up_and_integrate 210 8.0 0.052 0.067 916.024 1097.443
integrate_v_rspace_low 420 9.0 430.239 792.867 915.969 1097.389
potential_pw2rs 420 10.0 0.075 0.087 485.403 659.035
dbcsr_multiply_generic 9799 9.6 2.297 2.527 316.811 489.198
pw_transfer 12403 9.5 3.001 3.341 248.571 423.499
fft_wrap_pw1pw2 11563 10.5 0.483 0.521 245.450 420.259
fft_wrap_pw1pw2_380 6515 11.9 1.154 1.423 227.035 401.708
fft3d_pb 6515 12.9 13.158 17.691 221.676 396.775
mp_alltoall_z22v 18078 14.6 206.549 383.313 206.549 383.313
mp_sum_l 46318 10.7 201.628 376.186 201.628 376.186
cube_transpose_2 5891 12.6 0.569 0.734 132.306 339.693
rs_pw_transfer_RS2PW_130 842 9.0 51.729 63.795 180.820 249.860
mp_isendrecv_dv 6459222 11.0 96.846 213.282 96.846 213.282
rs_pw_transfer_PW2RS_380 422 12.0 49.880 82.700 177.367 181.849
qs_scf_new_mos 420 5.0 0.008 0.009 146.350 146.627
qs_scf_loop_do_ot 420 6.0 0.010 0.011 146.342 146.617
ot_scf_mini 420 7.0 0.044 0.050 134.578 134.743
init_scf_loop 21 4.0 0.014 0.026 123.575 123.586
rs_grid_zero 4212 7.0 103.785 113.027 103.785 113.027
cube_transpose_4 2523 13.5 0.785 1.358 66.223 111.020
-------------------------------------------------------------------------------
The number of warnings for this run is : 1
-------------------------------------------------------------------------------
**** **** ****** ** PROGRAM ENDED AT 2021-06-02 16:33:06.066
***** ** *** *** ** PROGRAM RAN ON c455-072.stampede2.tacc.utexas
** **** ****** PROGRAM RAN BY nwinner
***** ** ** ** ** PROGRAM PROCESS ID 16162
**** ** ******* ** PROGRAM STOPPED IN /scratch/06388/nwinner/cp2k/BeSiP2/bl
ock_2021-05-10-23-45-05-654439/launch
er_2021-05-17-06-16-26-528211
-------------- next part --------------
DBCSR| CPU Multiplication driver BLAS
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| Split modifier for TAS multiplication algorithm 1.0E+00
**** **** ****** ** PROGRAM STARTED AT 2021-06-02 13:37:08.282
***** ** *** *** ** PROGRAM STARTED ON c455-053.stampede2.tacc.utexas
** **** ****** PROGRAM STARTED BY nwinner
***** ** ** ** ** PROGRAM PROCESS ID 54290
**** ** ******* ** PROGRAM STARTED IN /scratch/06388/nwinner/cp2k/BeSiP2/bl
ock_2021-05-10-23-45-05-654439/launch
er_2021-05-17-06-16-26-528211
CP2K| version string: CP2K version 8.0 (Development Version)
CP2K| source code revision number: git:d739179
CP2K| cp2kflags: omp libint fftw3 parallel mpi3 scalapack mkl
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Tue Oct 27 16:10:45 CDT 2020
CP2K| Program compiled on c506-074.stampede2.tacc.utexas.edu
CP2K| Program compiled for stampede2
CP2K| Data directory path /work/06388/nwinner/stampede2/build/cp2k-6.1.0/dat
CP2K| Input file name cp2k.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_MOLOPT
GLOBAL| Potential file name GTH_POTENTIALS
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name Defect-GGA-FW-2
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. SL
GLOBAL| Run type ENERGY
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths T
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 256
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name Intel(R) Xeon Phi(TM) CPU 7250 @ 1.40GHz
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 98698220 98698220 98698220 98698220
MEMORY| MemFree 78347512 78347512 85080228 81792930
MEMORY| Buffers 0 0 0 0
MEMORY| Cached 1030212 527912 1030212 723969
MEMORY| Slab 10825832 5248792 10825832 7846499
MEMORY| SReclaimable 627184 352000 1120128 742722
MEMORY| MemLikelyFree 80004908 80004908 85961004 83259621
*** 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]: 1615.315882
CELL_TOP| Vector a [angstrom -5.139 5.139 10.194 |a| = 12.519230
CELL_TOP| Vector b [angstrom 5.139 -5.139 10.194 |b| = 12.519230
CELL_TOP| Vector c [angstrom 7.709 7.709 -15.290 |c| = 18.778845
CELL_TOP| Angle (b,c), alpha [degree]: 131.527744
CELL_TOP| Angle (a,c), beta [degree]: 131.527744
CELL_TOP| Angle (a,b), gamma [degree]: 70.975934
CELL_TOP| Numerically orthorhombic: NO
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 1615.315882
CELL| Vector a [angstrom]: -5.139 5.139 10.194 |a| = 12.519230
CELL| Vector b [angstrom]: 5.139 -5.139 10.194 |b| = 12.519230
CELL| Vector c [angstrom]: 7.709 7.709 -15.290 |c| = 18.778845
CELL| Angle (b,c), alpha [degree]: 131.527744
CELL| Angle (a,c), beta [degree]: 131.527744
CELL| Angle (a,b), gamma [degree]: 70.975934
CELL| Numerically orthorhombic: NO
CELL_REF| Volume [angstrom^3]: 1615.315882
CELL_REF| Vector a [angstrom -5.139 5.139 10.194 |a| = 12.519230
CELL_REF| Vector b [angstrom 5.139 -5.139 10.194 |b| = 12.519230
CELL_REF| Vector c [angstrom 7.709 7.709 -15.290 |c| = 18.778845
CELL_REF| Angle (b,c), alpha [degree]: 131.527744
CELL_REF| Angle (a,c), beta [degree]: 131.527744
CELL_REF| Angle (a,b), gamma [degree]: 70.975934
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 unrestricted (spin-polarized) Kohn-Sham calculation UKS
DFT| Multiplicity 1
DFT| Number of spin states 2
DFT| Charge 3
DFT| Self-interaction correction (SIC) NO
DFT| Cutoffs: density 1.000000E-10
DFT| gradient 1.000000E-10
DFT| tau 1.000000E-10
DFT| cutoff_smoothing_range 0.000000E+00
DFT| XC density smoothing NONE
DFT| XC derivatives PW
FUNCTIONAL| ROUTINE=NEW
FUNCTIONAL| PBE:
FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
FUNCTIONAL| pp. 3865-3868, (1996){spin polarized}
QS| Method: GPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 5
QS| Density cutoff [a.u.]: 375.0
QS| Multi grid cutoff [a.u.]: 1) grid level 375.0
QS| 2) grid level 125.0
QS| 3) grid level 41.7
QS| 4) grid level 13.9
QS| 5) grid level 4.6
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 25.0
QS| Interaction thresholds: eps_pgf_orb: 1.0E-20
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-22
QS| eps_rho_gspace: 1.0E-20
QS| eps_rho_rspace: 1.0E-20
QS| eps_gvg_rspace: 1.0E-12
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 1.0E-12
ATOMIC KIND INFORMATION
1. Atomic kind: Be_1 Number of atoms: 24
Orbital Basis Set TZVP-MOLOPT-SR-GTH-q4
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 6
Number of Cartesian basis functions: 7
Number of spherical basis functions: 7
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 14.927410 -0.767589
6.934612 -0.919194
2.222208 -0.492373
0.732914 -0.092184
0.225007 -0.020063
0.074144 -0.023389
1 2 3s 14.927410 0.371103
6.934612 0.448804
2.222208 0.402349
0.732914 0.058729
0.225007 -0.100273
0.074144 -0.066563
1 3 4s 14.927410 0.622998
6.934612 0.737182
2.222208 -0.092306
0.732914 0.049736
0.225007 0.312771
0.074144 -0.084403
1 4 5s 14.927410 -0.869572
6.934612 -1.605167
2.222208 1.566958
0.732914 -1.015211
0.225007 0.063577
0.074144 -0.002875
1 5 3px 14.927410 -0.548764
6.934612 -0.194229
2.222208 -0.267568
0.732914 -0.288326
0.225007 -0.122904
0.074144 -0.014789
1 5 3py 14.927410 -0.548764
6.934612 -0.194229
2.222208 -0.267568
0.732914 -0.288326
0.225007 -0.122904
0.074144 -0.014789
1 5 3pz 14.927410 -0.548764
6.934612 -0.194229
2.222208 -0.267568
0.732914 -0.288326
0.225007 -0.122904
0.074144 -0.014789
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: 4.733728
Electronic configuration (s p d ...): 4
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.325000 -24.067467 17.279022 -3.339106 0.165549
2. Atomic kind: Si_1 Number of atoms: 24
Orbital Basis Set DZVP-MOLOPT-SR-GTH-q4
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 4
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 1.256768 0.294045
0.506394 -0.015884
0.238884 -0.207657
0.087337 -0.036225
1 2 3s 1.256768 -1.532347
0.506394 0.524539
0.238884 0.025013
0.087337 -0.052203
1 3 3px 1.256768 0.152274
0.506394 -0.154145
0.238884 -0.115581
0.087337 -0.028372
1 3 3py 1.256768 0.152274
0.506394 -0.154145
0.238884 -0.115581
0.087337 -0.028372
1 3 3pz 1.256768 0.152274
0.506394 -0.154145
0.238884 -0.115581
0.087337 -0.028372
1 4 4px 1.256768 0.313378
0.506394 -0.415360
0.238884 -0.022539
0.087337 0.078473
1 4 4py 1.256768 0.313378
0.506394 -0.415360
0.238884 -0.022539
0.087337 0.078473
1 4 4pz 1.256768 0.313378
0.506394 -0.415360
0.238884 -0.022539
0.087337 0.078473
1 5 4dx2 1.256768 0.325879
0.506394 0.163831
0.238884 0.044076
0.087337 0.010608
1 5 4dxy 1.256768 0.564439
0.506394 0.283764
0.238884 0.076342
0.087337 0.018373
1 5 4dxz 1.256768 0.564439
0.506394 0.283764
0.238884 0.076342
0.087337 0.018373
1 5 4dy2 1.256768 0.325879
0.506394 0.163831
0.238884 0.044076
0.087337 0.010608
1 5 4dyz 1.256768 0.564439
0.506394 0.283764
0.238884 0.076342
0.087337 0.018373
1 5 4dz2 1.256768 0.325879
0.506394 0.163831
0.238884 0.044076
0.087337 0.010608
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
3. Atomic kind: P_2 Number of atoms: 1
Orbital Basis Set DZVP-MOLOPT-SR-GTH-q5
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 4
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 1.631862 0.315960
0.708433 -0.011644
0.284968 -0.248059
0.098012 -0.033509
1 2 3s 1.631862 0.419007
0.708433 0.005279
0.284968 -0.282133
0.098012 0.197813
1 3 3px 1.631862 0.226606
0.708433 -0.227650
0.284968 -0.167400
0.098012 -0.028303
1 3 3py 1.631862 0.226606
0.708433 -0.227650
0.284968 -0.167400
0.098012 -0.028303
1 3 3pz 1.631862 0.226606
0.708433 -0.227650
0.284968 -0.167400
0.098012 -0.028303
1 4 4px 1.631862 0.384208
0.708433 -0.392252
0.284968 -0.044799
0.098012 0.090234
1 4 4py 1.631862 0.384208
0.708433 -0.392252
0.284968 -0.044799
0.098012 0.090234
1 4 4pz 1.631862 0.384208
0.708433 -0.392252
0.284968 -0.044799
0.098012 0.090234
1 5 4dx2 1.631862 0.468049
0.708433 0.312960
0.284968 0.088381
0.098012 0.007956
1 5 4dxy 1.631862 0.810685
0.708433 0.542063
0.284968 0.153081
0.098012 0.013780
1 5 4dxz 1.631862 0.810685
0.708433 0.542063
0.284968 0.153081
0.098012 0.013780
1 5 4dy2 1.631862 0.468049
0.708433 0.312960
0.284968 0.088381
0.098012 0.007956
1 5 4dyz 1.631862 0.810685
0.708433 0.542063
0.284968 0.153081
0.098012 0.013780
1 5 4dz2 1.631862 0.468049
0.708433 0.312960
0.284968 0.088381
0.098012 0.007956
The atoms of this atomic kind are GHOST atoms!
4. Atomic kind: P_1 Number of atoms: 47
Orbital Basis Set DZVP-MOLOPT-SR-GTH-q5
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 4
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 1.631862 0.315960
0.708433 -0.011644
0.284968 -0.248059
0.098012 -0.033509
1 2 3s 1.631862 0.419007
0.708433 0.005279
0.284968 -0.282133
0.098012 0.197813
1 3 3px 1.631862 0.226606
0.708433 -0.227650
0.284968 -0.167400
0.098012 -0.028303
1 3 3py 1.631862 0.226606
0.708433 -0.227650
0.284968 -0.167400
0.098012 -0.028303
1 3 3pz 1.631862 0.226606
0.708433 -0.227650
0.284968 -0.167400
0.098012 -0.028303
1 4 4px 1.631862 0.384208
0.708433 -0.392252
0.284968 -0.044799
0.098012 0.090234
1 4 4py 1.631862 0.384208
0.708433 -0.392252
0.284968 -0.044799
0.098012 0.090234
1 4 4pz 1.631862 0.384208
0.708433 -0.392252
0.284968 -0.044799
0.098012 0.090234
1 5 4dx2 1.631862 0.468049
0.708433 0.312960
0.284968 0.088381
0.098012 0.007956
1 5 4dxy 1.631862 0.810685
0.708433 0.542063
0.284968 0.153081
0.098012 0.013780
1 5 4dxz 1.631862 0.810685
0.708433 0.542063
0.284968 0.153081
0.098012 0.013780
1 5 4dy2 1.631862 0.468049
0.708433 0.312960
0.284968 0.088381
0.098012 0.007956
1 5 4dyz 1.631862 0.810685
0.708433 0.542063
0.284968 0.153081
0.098012 0.013780
1 5 4dz2 1.631862 0.468049
0.708433 0.312960
0.284968 0.088381
0.098012 0.007956
GTH Potential information for GTH-PBE-q5
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: 2.704164
Electronic configuration (s p d ...): 2 3
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.430000 -5.875943
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.396377 11.008862 -3.470356
-3.470356 4.480210
1 0.448298 3.056064
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 4
- Atoms: 96
- Shell sets: 96
- Shells: 480
- Primitive Cartesian functions: 432
- Cartesian basis functions: 1176
- Spherical basis functions: 1104
Maximum angular momentum of- Orbital basis functions: 2
- Local part of the GTH pseudopotential: 6
- 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 Be 4 7.708821 7.708128 5.086829 4.0000 9.0122
2 1 Be 4 -2.564955 7.702500 5.090441 4.0000 9.0122
3 1 Be 4 -0.000589 10.269147 0.004119 4.0000 9.0122
4 1 Be 4 5.138256 10.272929 0.008429 4.0000 9.0122
5 1 Be 4 5.131929 0.004943 -0.004884 4.0000 9.0122
6 1 Be 4 2.564244 7.704279 5.089576 4.0000 9.0122
7 1 Be 4 10.271426 5.132598 -0.003322 4.0000 9.0122
8 1 Be 4 0.008608 5.144180 0.000544 4.0000 9.0122
9 1 Be 4 7.700835 2.565220 5.101243 4.0000 9.0122
10 1 Be 4 7.706613 7.702317 -5.089380 4.0000 9.0122
11 1 Be 4 2.568775 2.573119 5.087501 4.0000 9.0122
12 1 Be 4 5.146524 5.135228 -0.005480 4.0000 9.0122
13 1 Be 4 0.005600 2.574702 2.541910 4.0000 9.0122
14 1 Be 4 2.563951 5.139097 -2.556685 4.0000 9.0122
15 1 Be 4 5.138871 7.712637 -7.636039 4.0000 9.0122
16 1 Be 4 2.577559 0.003997 7.649697 4.0000 9.0122
17 1 Be 4 5.142496 2.560170 2.549061 4.0000 9.0122
18 1 Be 4 7.700302 5.139535 -2.553850 4.0000 9.0122
19 1 Be 4 -2.564149 5.139892 7.653593 4.0000 9.0122
20 1 Be 4 -0.001048 7.716176 2.541871 4.0000 9.0122
21 1 Be 4 2.561445 10.276387 -2.542864 4.0000 9.0122
22 1 Be 4 0.003335 2.578642 12.739504 4.0000 9.0122
23 1 Be 4 2.578898 5.140593 7.648480 4.0000 9.0122
24 1 Be 4 5.139102 7.713017 2.539396 4.0000 9.0122
25 2 Si 14 0.006916 -0.004012 5.102819 4.0000 28.0855
26 2 Si 14 2.564319 2.562737 -0.005097 4.0000 28.0855
27 2 Si 14 5.142151 5.147282 -5.091893 4.0000 28.0855
28 2 Si 14 2.576389 -2.562305 10.194481 4.0000 28.0855
29 2 Si 14 5.144315 0.006868 5.101897 4.0000 28.0855
30 2 Si 14 7.718622 2.570568 0.000381 4.0000 28.0855
31 2 Si 14 5.130131 10.274092 -5.098227 4.0000 28.0855
32 2 Si 14 -0.009367 5.135767 5.095809 4.0000 28.0855
33 2 Si 14 2.562575 7.708263 -0.007144 4.0000 28.0855
34 2 Si 14 0.008067 -0.003249 15.295376 4.0000 28.0855
35 2 Si 14 2.566670 2.561669 10.188205 4.0000 28.0855
36 2 Si 14 5.145660 5.131962 5.094366 4.0000 28.0855
37 2 Si 14 2.576840 0.002731 2.554694 4.0000 28.0855
38 2 Si 14 5.132469 2.562456 -2.550706 4.0000 28.0855
39 2 Si 14 7.712762 5.148141 -7.643823 4.0000 28.0855
40 2 Si 14 5.145470 -2.561977 7.646696 4.0000 28.0855
41 2 Si 14 7.709812 -0.009685 2.546189 4.0000 28.0855
42 2 Si 14 10.280080 2.560677 -2.544199 4.0000 28.0855
43 2 Si 14 0.003413 2.561419 7.649919 4.0000 28.0855
44 2 Si 14 2.574152 5.135543 2.540275 4.0000 28.0855
45 2 Si 14 5.133757 7.707269 -2.556728 4.0000 28.0855
46 2 Si 14 2.559873 -0.001872 12.743660 4.0000 28.0855
47 2 Si 14 5.133669 2.574976 7.638820 4.0000 28.0855
48 2 Si 14 7.699476 5.136100 2.545923 4.0000 28.0855
49 3 P 15 -1.275685 1.364389 3.826009 0.0000 30.9738
50 4 P 15 1.280299 3.926156 -1.267078 5.0000 30.9738
51 4 P 15 3.852023 6.496616 -6.379641 5.0000 30.9738
52 4 P 15 1.291394 -1.209519 8.912181 5.0000 30.9738
53 4 P 15 3.856983 1.369053 3.816037 5.0000 30.9738
54 4 P 15 6.422023 3.924090 -1.267820 5.0000 30.9738
55 4 P 15 -3.845024 3.927952 8.918946 5.0000 30.9738
56 4 P 15 -1.286582 6.506595 3.830778 5.0000 30.9738
57 4 P 15 1.281760 9.077512 -1.267560 5.0000 30.9738
58 4 P 15 -1.275909 1.357463 14.015363 5.0000 30.9738
59 4 P 15 1.285965 3.921708 8.918146 5.0000 30.9738
60 4 P 15 3.855998 6.497780 3.813329 5.0000 30.9738
61 4 P 15 1.366695 1.287878 6.379282 5.0000 30.9738
62 4 P 15 3.930445 3.861227 1.267039 5.0000 30.9738
63 4 P 15 6.499258 6.433681 -3.821673 5.0000 30.9738
64 4 P 15 3.929111 -1.281153 11.476822 5.0000 30.9738
65 4 P 15 6.501591 1.282987 6.380843 5.0000 30.9738
66 4 P 15 9.062475 3.860035 1.274763 5.0000 30.9738
67 4 P 15 -1.199558 3.860094 11.466161 5.0000 30.9738
68 4 P 15 1.358939 6.433387 6.371830 5.0000 30.9738
69 4 P 15 3.938869 8.998028 1.279267 5.0000 30.9738
70 4 P 15 1.360183 1.280233 16.555922 5.0000 30.9738
71 4 P 15 3.937886 3.853383 11.460147 5.0000 30.9738
72 4 P 15 6.501623 6.425052 6.361096 5.0000 30.9738
73 4 P 15 1.214483 1.291995 1.273914 5.0000 30.9738
74 4 P 15 3.774539 3.851117 -3.831716 5.0000 30.9738
75 4 P 15 6.339420 6.429999 -8.916257 5.0000 30.9738
76 4 P 15 3.773555 -1.277275 6.365455 5.0000 30.9738
77 4 P 15 6.347506 1.280333 1.283123 5.0000 30.9738
78 4 P 15 8.915666 3.855037 -3.812651 5.0000 30.9738
79 4 P 15 -1.360728 3.844440 6.370399 5.0000 30.9738
80 4 P 15 1.212176 6.426826 1.265826 5.0000 30.9738
81 4 P 15 3.772986 9.002553 -3.822171 5.0000 30.9738
82 4 P 15 1.202917 1.276342 11.465148 5.0000 30.9738
83 4 P 15 3.769342 3.853860 6.364755 5.0000 30.9738
84 4 P 15 6.356019 6.420525 1.275418 5.0000 30.9738
85 4 P 15 3.850622 1.215245 -1.279417 5.0000 30.9738
86 4 P 15 6.416771 3.772413 -6.376210 5.0000 30.9738
87 4 P 15 8.997138 6.351028 -11.459607 5.0000 30.9738
88 4 P 15 6.418401 -1.369123 3.826963 5.0000 30.9738
89 4 P 15 8.987481 1.205316 -1.266510 5.0000 30.9738
90 4 P 15 11.560180 3.767951 -6.368228 5.0000 30.9738
91 4 P 15 1.289241 3.768603 3.825344 5.0000 30.9738
92 4 P 15 3.863740 6.346787 -1.270793 5.0000 30.9738
93 4 P 15 6.429909 8.914189 -6.363292 5.0000 30.9738
94 4 P 15 3.848978 1.199990 8.915697 5.0000 30.9738
95 4 P 15 6.417950 3.769273 3.824328 5.0000 30.9738
96 4 P 15 8.996492 6.352167 -1.266409 5.0000 30.9738
SCF PARAMETERS Density guess: RESTART
--------------------------------------------------------
max_scf: 200
max_scf_history: 0
max_diis: 15
--------------------------------------------------------
eps_scf: 1.00E-06
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
--------------------------------------------------------
No outer SCF
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 256 processors
PW_GRID| Real space group dimensions 16 16
PW_GRID| the grid is blocked: YES
PW_GRID| Cutoff [a.u.] 375.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -105 104 Points: 210
PW_GRID| Bounds 2 -105 104 Points: 210
PW_GRID| Bounds 3 -157 157 Points: 315
PW_GRID| Volume element (a.u.^3) 0.7847E-03 Volume (a.u.^3) 10900.6920
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 54263.7 58800 51870
PW_GRID| G-Rays 258.4 280 247
PW_GRID| Real Space Points 54263.7 58800 51870
PW_GRID| Information for grid number 2
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 256 processors
PW_GRID| Real space group dimensions 16 16
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 125.0
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 -90 89 Points: 180
PW_GRID| Volume element (a.u.^3) 0.4206E-02 Volume (a.u.^3) 10900.6920
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 10125.0 33600 0
PW_GRID| G-Rays 84.4 280 0
PW_GRID| Real Space Points 10125.0 11520 8820
PW_GRID| Information for grid number 3
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 256 processors
PW_GRID| Real space group dimensions 16 16
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 41.7
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -35 34 Points: 70
PW_GRID| Bounds 2 -35 34 Points: 70
PW_GRID| Bounds 3 -52 52 Points: 105
PW_GRID| Volume element (a.u.^3) 0.2119E-01 Volume (a.u.^3) 10900.6920
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 2009.8 18200 0
PW_GRID| G-Rays 28.7 260 0
PW_GRID| Real Space Points 2009.8 2625 1680
PW_GRID| Information for grid number 4
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 256 processors
PW_GRID| Real space group dimensions 16 16
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 13.9
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 -30 29 Points: 60
PW_GRID| Volume element (a.u.^3) 0.1135 Volume (a.u.^3) 10900.6920
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 375.0 10400 0
PW_GRID| G-Rays 9.4 260 0
PW_GRID| Real Space Points 375.0 540 240
PW_GRID| Information for grid number 5
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 256 processors
PW_GRID| Real space group dimensions 16 16
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 4.6
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 -17 17 Points: 35
PW_GRID| Volume element (a.u.^3) 0.5407 Volume (a.u.^3) 10900.6920
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 78.8 5184 0
PW_GRID| G-Rays 3.3 216 0
PW_GRID| Real Space Points 78.8 140 35
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -105 104 Points: 210
RS_GRID| Bounds 2 -105 104 Points: 210
RS_GRID| Bounds 3 -157 157 Points: 315
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
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 -90 89 Points: 180
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -35 34 Points: 70
RS_GRID| Bounds 2 -35 34 Points: 70
RS_GRID| Bounds 3 -52 52 Points: 105
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 -30 29 Points: 60
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 5
RS_GRID| Bounds 1 -12 11 Points: 24
RS_GRID| Bounds 2 -12 11 Points: 24
RS_GRID| Bounds 3 -17 17 Points: 35
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
Spin 1
Number of electrons: 212
Number of occupied orbitals: 212
Number of molecular orbitals: 212
Spin 2
Number of electrons: 212
Number of occupied orbitals: 212
Number of molecular orbitals: 212
Number of orbital functions: 1104
Number of independent orbital functions: 1104
Extrapolation method: initial_guess
*** WARNING in qs_mo_io.F:791 :: The number of MOs on the restart unit is ***
*** greater than the number of the allocated MOs. The read MO set will be ***
*** truncated! ***
*** WARNING in qs_mo_io.F:804 :: The number of occupied MOs on the ***
*** restart unit is larger than the allocated MOs. The read MO set will ***
*** be truncated and the occupation numbers recalculated! ***
*** WARNING in qs_mo_io.F:791 :: The number of MOs on the restart unit is ***
*** greater than the number of the allocated MOs. The read MO set will be ***
*** truncated! ***
*** WARNING in qs_mo_io.F:804 :: The number of occupied MOs on the ***
*** restart unit is larger than the allocated MOs. The read MO set will ***
*** be truncated and the occupation numbers recalculated! ***
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.15E+00 19.5 0.00012323 -758.0574863709 -7.58E+02
2 OT LS 0.97E-01 17.7 -758.0577319964
3 OT CG 0.97E-01 32.8 0.00004110 -758.0578327373 -3.46E-04
4 OT LS 0.21E+00 17.6 -758.0578922753
5 OT CG 0.21E+00 32.8 0.00001667 -758.0579174792 -8.47E-05
6 OT LS 0.18E+00 17.7 -758.0579282937
7 OT CG 0.18E+00 32.8 0.00000986 -758.0579288647 -1.14E-05
8 OT LS 0.16E+00 17.7 -758.0579325769
9 OT CG 0.16E+00 32.9 0.00000507 -758.0579325943 -3.73E-06
10 OT LS 0.37E+00 17.7 -758.0579341304
11 OT CG 0.37E+00 32.9 0.00000639 -758.0579348296 -2.24E-06
12 OT LS 0.33E+00 17.7 -758.0579378798
13 OT CG 0.33E+00 32.9 0.00000709 -758.0579379418 -3.11E-06
14 OT LS 0.37E+00 17.7 -758.0579422257
15 OT CG 0.37E+00 32.9 0.00000783 -758.0579422858 -4.34E-06
16 OT LS 0.32E+00 17.7 -758.0579468280
17 OT CG 0.32E+00 32.9 0.00000685 -758.0579469224 -4.64E-06
18 OT LS 0.36E+00 17.7 -758.0579508495
19 OT CG 0.36E+00 32.9 0.00000945 -758.0579508936 -3.97E-06
20 OT LS 0.37E+00 17.7 -758.0579586535
21 OT CG 0.37E+00 32.9 0.00001059 -758.0579586588 -7.77E-06
22 OT LS 0.41E+00 17.7 -758.0579693883
23 OT CG 0.41E+00 33.2 0.00001101 -758.0579694964 -1.08E-05
24 OT LS 0.24E+00 17.7 -758.0579730831
25 OT CG 0.24E+00 33.3 0.00000837 -758.0579764280 -6.93E-06
26 OT LS 0.27E+00 17.9 -758.0579808455
27 OT CG 0.27E+00 33.2 0.00000692 -758.0579808921 -4.46E-06
28 OT LS 0.42E+00 17.9 -758.0579850162
29 OT CG 0.42E+00 33.1 0.00000581 -758.0579856034 -4.71E-06
30 OT LS 0.20E+00 17.9 -758.0579854328
31 OT CG 0.20E+00 33.1 0.00000443 -758.0579872231 -1.62E-06
32 OT LS 0.23E+00 17.9 -758.0579882660
33 OT CG 0.23E+00 32.2 0.00000253 -758.0579882789 -1.06E-06
34 OT LS 0.22E+00 17.9 -758.0579886044
35 OT CG 0.22E+00 33.1 0.00000172 -758.0579886054 -3.27E-07
36 OT LS 0.25E+00 17.9 -758.0579887749
37 OT CG 0.25E+00 33.0 0.00000145 -758.0579887775 -1.72E-07
38 OT LS 0.34E+00 17.9 -758.0579889319
39 OT CG 0.34E+00 33.1 0.00000105 -758.0579889438 -1.66E-07
40 OT LS 0.26E+00 17.9 -758.0579890068
41 OT CG 0.26E+00 33.0 0.00000097 -758.0579890123 -6.85E-08
*** SCF run converged in 41 steps ***
Electronic density on regular grids: -424.0000000000 -0.0000000000
Core density on regular grids: 427.0000000000 -0.0000000000
Total charge density on r-space grids: 3.0000000000
Total charge density g-space grids: 3.0000000000
Overlap energy of the core charge distribution: 0.00000000155627
Self energy of the core charge distribution: -1350.33808393801428
Core Hamiltonian energy: 227.78560487626936
Hartree energy: 540.07810390624275
Exchange-correlation energy: -175.58361385832342
Total energy: -758.05798901226922
Calculate PDOS at iteration step 0
Reached convergence in 1 iterations
Compute 892 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Calculate PDOS at iteration step 0
Reached convergence in 1 iterations
Compute 892 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Integrated absolute spin density : 0.0000000001
Ideal and single determinant S**2 : 0.000000 -0.000000
The sum of alpha and beta density is written in cube file format to the file:
Defect-GGA-FW-2-ELECTRON_DENSITY-1_0.cube
The spin density is written in cube file format to the file:
Defect-GGA-FW-2-SPIN_DENSITY-1_0.cube
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Be 1 1.814404 1.814404 0.371192 0.000000
2 Be 1 1.816919 1.816919 0.366163 0.000000
3 Be 1 1.815525 1.815525 0.368950 -0.000000
4 Be 1 1.814714 1.814714 0.370573 0.000000
5 Be 1 1.812826 1.812826 0.374348 -0.000000
6 Be 1 1.813611 1.813611 0.372778 0.000000
7 Be 1 1.791631 1.791631 0.416738 -0.000000
8 Be 1 1.814510 1.814510 0.370980 0.000000
9 Be 1 1.812910 1.812910 0.374179 0.000000
10 Be 1 1.815525 1.815525 0.368951 -0.000000
11 Be 1 1.815845 1.815845 0.368311 0.000000
12 Be 1 1.815300 1.815300 0.369401 0.000000
13 Be 1 1.787858 1.787858 0.424284 -0.000000
14 Be 1 1.812563 1.812563 0.374874 0.000000
15 Be 1 1.814376 1.814376 0.371247 -0.000000
16 Be 1 1.817260 1.817260 0.365480 0.000000
17 Be 1 1.815406 1.815406 0.369187 -0.000000
18 Be 1 1.812340 1.812340 0.375320 -0.000000
19 Be 1 1.814154 1.814154 0.371692 -0.000000
20 Be 1 1.814043 1.814043 0.371915 0.000000
21 Be 1 1.812605 1.812605 0.374791 -0.000000
22 Be 1 1.814006 1.814006 0.371989 -0.000000
23 Be 1 1.812289 1.812289 0.375421 -0.000000
24 Be 1 1.814379 1.814379 0.371241 0.000000
25 Si 2 1.954271 1.954271 0.091458 0.000000
26 Si 2 1.966459 1.966459 0.067083 -0.000000
27 Si 2 1.963378 1.963378 0.073243 0.000000
28 Si 2 1.964310 1.964310 0.071379 0.000000
29 Si 2 1.963556 1.963556 0.072889 0.000000
30 Si 2 1.965966 1.965966 0.068067 -0.000000
31 Si 2 1.964591 1.964591 0.070817 0.000000
32 Si 2 1.964170 1.964170 0.071661 0.000000
33 Si 2 1.963835 1.963835 0.072331 0.000000
34 Si 2 1.969986 1.969986 0.060027 -0.000000
35 Si 2 1.964234 1.964234 0.071532 0.000000
36 Si 2 1.963864 1.963864 0.072272 -0.000000
37 Si 2 1.964293 1.964293 0.071414 0.000000
38 Si 2 1.965470 1.965470 0.069059 0.000000
39 Si 2 1.962721 1.962721 0.074557 0.000000
40 Si 2 1.962605 1.962605 0.074790 -0.000000
41 Si 2 1.964346 1.964346 0.071308 0.000000
42 Si 2 1.954660 1.954660 0.090681 -0.000000
43 Si 2 1.967181 1.967181 0.065638 0.000000
44 Si 2 1.966214 1.966214 0.067572 0.000000
45 Si 2 1.964678 1.964678 0.070644 0.000000
46 Si 2 1.965709 1.965709 0.068581 -0.000000
47 Si 2 1.962824 1.962824 0.074352 0.000000
48 Si 2 1.964778 1.964778 0.070444 -0.000000
49 P 3 0.073195 0.073195 -0.146390 0.000000
50 P 4 2.578387 2.578387 -0.156774 -0.000000
51 P 4 2.579334 2.579334 -0.158667 0.000000
52 P 4 2.577176 2.577176 -0.154352 -0.000000
53 P 4 2.578411 2.578411 -0.156821 0.000000
54 P 4 2.579487 2.579487 -0.158973 -0.000000
55 P 4 2.580364 2.580364 -0.160728 -0.000000
56 P 4 2.577861 2.577861 -0.155723 -0.000000
57 P 4 2.579189 2.579189 -0.158378 0.000000
58 P 4 2.578111 2.578111 -0.156221 -0.000000
59 P 4 2.578275 2.578275 -0.156549 0.000000
60 P 4 2.578481 2.578481 -0.156963 -0.000000
61 P 4 2.577177 2.577177 -0.154354 -0.000000
62 P 4 2.579427 2.579427 -0.158853 -0.000000
63 P 4 2.580735 2.580735 -0.161471 -0.000000
64 P 4 2.586989 2.586989 -0.173979 0.000000
65 P 4 2.580648 2.580648 -0.161296 -0.000000
66 P 4 2.590753 2.590753 -0.181506 0.000000
67 P 4 2.581953 2.581953 -0.163907 -0.000000
68 P 4 2.581460 2.581460 -0.162920 -0.000000
69 P 4 2.580592 2.580592 -0.161185 -0.000000
70 P 4 2.578937 2.578937 -0.157873 -0.000000
71 P 4 2.580883 2.580883 -0.161766 -0.000000
72 P 4 2.583756 2.583756 -0.167512 -0.000000
73 P 4 2.590879 2.590879 -0.181758 0.000000
74 P 4 2.579152 2.579152 -0.158303 0.000000
75 P 4 2.582574 2.582574 -0.165148 0.000000
76 P 4 2.578831 2.578831 -0.157661 -0.000000
77 P 4 2.580512 2.580512 -0.161023 0.000000
78 P 4 2.577906 2.577906 -0.155811 -0.000000
79 P 4 2.586498 2.586498 -0.172997 0.000000
80 P 4 2.579115 2.579115 -0.158230 -0.000000
81 P 4 2.579344 2.579344 -0.158688 0.000000
82 P 4 2.578681 2.578681 -0.157362 0.000000
83 P 4 2.579448 2.579448 -0.158895 0.000000
84 P 4 2.577896 2.577896 -0.155792 0.000000
85 P 4 2.581432 2.581432 -0.162864 0.000000
86 P 4 2.579639 2.579639 -0.159279 -0.000000
87 P 4 2.579700 2.579700 -0.159400 -0.000000
88 P 4 2.580741 2.580741 -0.161482 -0.000000
89 P 4 2.580284 2.580284 -0.160569 0.000000
90 P 4 2.580830 2.580830 -0.161659 -0.000000
91 P 4 2.588375 2.588375 -0.176751 0.000000
92 P 4 2.580408 2.580408 -0.160816 -0.000000
93 P 4 2.580604 2.580604 -0.161208 0.000000
94 P 4 2.580266 2.580266 -0.160532 -0.000000
95 P 4 2.580295 2.580295 -0.160589 0.000000
96 P 4 2.585912 2.585912 -0.171825 0.000000
# Total charge and spin 212.000000 212.000000 3.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Be 1 4.000 1.988 1.988 0.000 0.025
2 Be 1 4.000 1.990 1.990 0.000 0.020
3 Be 1 4.000 1.989 1.989 -0.000 0.022
4 Be 1 4.000 1.986 1.986 0.000 0.028
5 Be 1 4.000 1.986 1.986 -0.000 0.028
6 Be 1 4.000 1.984 1.984 0.000 0.032
7 Be 1 4.000 1.931 1.931 -0.000 0.137
8 Be 1 4.000 1.986 1.986 0.000 0.028
9 Be 1 4.000 1.986 1.986 0.000 0.028
10 Be 1 4.000 1.989 1.989 -0.000 0.023
11 Be 1 4.000 1.989 1.989 0.000 0.022
12 Be 1 4.000 1.988 1.988 0.000 0.024
13 Be 1 4.000 1.930 1.930 -0.000 0.140
14 Be 1 4.000 1.986 1.986 0.000 0.029
15 Be 1 4.000 1.987 1.987 -0.000 0.025
16 Be 1 4.000 1.989 1.989 0.000 0.023
17 Be 1 4.000 1.988 1.988 -0.000 0.023
18 Be 1 4.000 1.986 1.986 -0.000 0.028
19 Be 1 4.000 1.986 1.986 -0.000 0.028
20 Be 1 4.000 1.988 1.988 0.000 0.024
21 Be 1 4.000 1.986 1.986 -0.000 0.029
22 Be 1 4.000 1.988 1.988 -0.000 0.025
23 Be 1 4.000 1.985 1.985 -0.000 0.031
24 Be 1 4.000 1.987 1.987 0.000 0.026
25 Si 2 4.000 1.929 1.929 0.000 0.141
26 Si 2 4.000 1.872 1.872 -0.000 0.257
27 Si 2 4.000 1.874 1.874 0.000 0.253
28 Si 2 4.000 1.874 1.874 -0.000 0.251
29 Si 2 4.000 1.873 1.873 0.000 0.254
30 Si 2 4.000 1.874 1.874 0.000 0.252
31 Si 2 4.000 1.873 1.873 0.000 0.253
32 Si 2 4.000 1.875 1.875 0.000 0.249
33 Si 2 4.000 1.873 1.873 0.000 0.254
34 Si 2 4.000 1.873 1.873 -0.000 0.254
35 Si 2 4.000 1.874 1.874 0.000 0.253
36 Si 2 4.000 1.873 1.873 -0.000 0.255
37 Si 2 4.000 1.874 1.874 0.000 0.252
38 Si 2 4.000 1.874 1.874 0.000 0.253
39 Si 2 4.000 1.873 1.873 0.000 0.254
40 Si 2 4.000 1.874 1.874 -0.000 0.252
41 Si 2 4.000 1.874 1.874 0.000 0.253
42 Si 2 4.000 1.931 1.931 -0.000 0.138
43 Si 2 4.000 1.874 1.874 0.000 0.252
44 Si 2 4.000 1.873 1.873 0.000 0.254
45 Si 2 4.000 1.874 1.874 0.000 0.253
46 Si 2 4.000 1.875 1.875 -0.000 0.249
47 Si 2 4.000 1.873 1.873 0.000 0.253
48 Si 2 4.000 1.872 1.872 -0.000 0.256
49 P 3 0.000 0.000 0.000 0.000 0.000
50 P 4 5.000 2.540 2.540 -0.000 -0.079
51 P 4 5.000 2.539 2.539 0.000 -0.079
52 P 4 5.000 2.537 2.537 -0.000 -0.074
53 P 4 5.000 2.536 2.536 -0.000 -0.073
54 P 4 5.000 2.538 2.538 -0.000 -0.077
55 P 4 5.000 2.540 2.540 -0.000 -0.080
56 P 4 5.000 2.537 2.537 -0.000 -0.073
57 P 4 5.000 2.534 2.534 0.000 -0.069
58 P 4 5.000 2.538 2.538 -0.000 -0.076
59 P 4 5.000 2.540 2.540 -0.000 -0.080
60 P 4 5.000 2.538 2.538 -0.000 -0.076
61 P 4 5.000 2.535 2.535 -0.000 -0.069
62 P 4 5.000 2.543 2.543 -0.000 -0.086
63 P 4 5.000 2.537 2.537 -0.000 -0.075
64 P 4 5.000 2.542 2.542 0.000 -0.084
65 P 4 5.000 2.538 2.538 -0.000 -0.076
66 P 4 5.000 2.545 2.545 0.000 -0.090
67 P 4 5.000 2.540 2.540 -0.000 -0.079
68 P 4 5.000 2.543 2.543 -0.000 -0.085
69 P 4 5.000 2.537 2.537 -0.000 -0.074
70 P 4 5.000 2.542 2.542 -0.000 -0.084
71 P 4 5.000 2.538 2.538 -0.000 -0.075
72 P 4 5.000 2.539 2.539 -0.000 -0.078
73 P 4 5.000 2.546 2.546 0.000 -0.091
74 P 4 5.000 2.539 2.539 0.000 -0.077
75 P 4 5.000 2.538 2.538 0.000 -0.076
76 P 4 5.000 2.539 2.539 -0.000 -0.078
77 P 4 5.000 2.540 2.540 0.000 -0.080
78 P 4 5.000 2.535 2.535 -0.000 -0.070
79 P 4 5.000 2.544 2.544 -0.000 -0.087
80 P 4 5.000 2.538 2.538 0.000 -0.077
81 P 4 5.000 2.540 2.540 0.000 -0.080
82 P 4 5.000 2.538 2.538 0.000 -0.075
83 P 4 5.000 2.538 2.538 0.000 -0.076
84 P 4 5.000 2.540 2.540 0.000 -0.081
85 P 4 5.000 2.540 2.540 0.000 -0.081
86 P 4 5.000 2.538 2.538 -0.000 -0.075
87 P 4 5.000 2.537 2.537 -0.000 -0.074
88 P 4 5.000 2.539 2.539 -0.000 -0.078
89 P 4 5.000 2.536 2.536 -0.000 -0.072
90 P 4 5.000 2.540 2.540 -0.000 -0.079
91 P 4 5.000 2.542 2.542 0.000 -0.083
92 P 4 5.000 2.542 2.542 -0.000 -0.083
93 P 4 5.000 2.541 2.541 0.000 -0.082
94 P 4 5.000 2.537 2.537 0.000 -0.075
95 P 4 5.000 2.541 2.541 -0.000 -0.082
96 P 4 5.000 2.544 2.544 -0.000 -0.088
Total Charge 3.000
!-----------------------------------------------------------------------------!
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-3.49836215 -3.49775017 -3.46079652 -3.45984965
-3.45916254 -3.45904568 -3.45875606 -3.45861390
-3.45837978 -3.45771263 -3.45770890 -3.45757710
-3.45747621 -3.45744624 -3.45723779 -3.45722733
-3.45702711 -3.45690312 -3.45677194 -3.45665588
-3.45656537 -3.45600235 -3.45594726 -3.45563922
-0.29273538 -0.26542249 -0.26520245 -0.26494390
-0.26362939 -0.26214283 -0.26007578 -0.25846633
-0.25658758 -0.24818799 -0.24809434 -0.24753526
-0.24366800 -0.23251171 -0.23202128 -0.23100613
-0.22577685 -0.21671425 -0.21631431 -0.21595693
-0.21437774 -0.20940114 -0.20680427 -0.19794334
-0.19724188 -0.19693445 -0.19582771 -0.19414398
-0.19387803 -0.19333315 -0.19129155 -0.19004753
-0.18893426 -0.18700108 -0.18640872 -0.18604958
-0.18478852 -0.18282352 -0.18244993 -0.18212773
-0.18130324 -0.18050422 -0.18020628 -0.17956360
-0.17348080 -0.17177543 -0.17096504 -0.11288913
-0.09168601 -0.08871946 -0.08221691 -0.07768918
-0.07723513 -0.07704306 -0.07660491 -0.07642808
-0.07531515 -0.06954389 -0.06069817 -0.05920713
-0.05106750 -0.04718860 -0.04698558 -0.04313366
-0.03538972 -0.03487257 -0.03305872 -0.03295532
-0.03070710 -0.01301937 -0.00831848 -0.00236160
-0.00202718 0.00184786 0.00448320 0.00507056
0.00555416 0.00724804 0.00853069 0.01627886
0.01694927 0.01788724 0.01850148 0.02290737
0.02395533 0.02573673 0.03061976 0.03358251
0.03480417 0.03494414 0.03527095 0.03561081
0.03613953 0.03626749 0.03690429 0.03727763
0.03761017 0.03816443 0.04074481 0.04355548
0.04739489 0.04912594 0.05041145 0.05206063
0.05220017 0.05291372 0.05378514 0.05512319
0.05520373 0.05617558 0.05707464 0.05825787
0.06013600 0.06025432 0.06428004 0.06468751
0.06519246 0.07182141 0.07744382 0.07805073
0.07849586 0.07913008 0.07995903 0.08071340
0.08158693 0.08276369 0.08367978 0.08476705
0.08664980 0.08740857 0.08747539 0.08854163
0.08935991 0.08943136 0.09008745 0.09121378
0.09225999 0.09596553 0.09686773 0.09773876
0.10014730 0.10232497 0.10335940 0.10518132
0.10618786 0.10717170 0.10750604 0.11137758
0.11255757 0.11331126 0.11455248 0.11504090
0.11742794 0.11802233 0.11957438 0.12067520
0.12106494 0.12274140 0.12339934 0.12355335
0.12490199 0.12613932 0.12786608 0.12874231
0.13066194 0.13112830 0.13133386 0.13538721
0.13775821 0.13818259 0.14143038 0.14463279
0.14526259 0.14575321 0.14586072 0.14717235
0.14883744 0.15430386 0.15609771 0.15786665
0.15989503 0.16256022 0.16602744 0.16812173
0.17131297 0.17154145 0.18362819 0.18519005
Fermi Energy [eV] : 5.039278
Eigenvalues of the occupied subspace spin 2
---------------------------------------------
-3.49836215 -3.49775017 -3.46079652 -3.45984965
-3.45916254 -3.45904568 -3.45875606 -3.45861390
-3.45837978 -3.45771263 -3.45770890 -3.45757710
-3.45747621 -3.45744624 -3.45723779 -3.45722733
-3.45702711 -3.45690312 -3.45677194 -3.45665588
-3.45656537 -3.45600235 -3.45594726 -3.45563922
-0.29273538 -0.26542249 -0.26520245 -0.26494390
-0.26362939 -0.26214283 -0.26007578 -0.25846633
-0.25658758 -0.24818799 -0.24809434 -0.24753526
-0.24366800 -0.23251171 -0.23202128 -0.23100613
-0.22577685 -0.21671425 -0.21631431 -0.21595693
-0.21437774 -0.20940114 -0.20680427 -0.19794334
-0.19724188 -0.19693445 -0.19582771 -0.19414398
-0.19387803 -0.19333315 -0.19129155 -0.19004753
-0.18893426 -0.18700108 -0.18640872 -0.18604958
-0.18478852 -0.18282352 -0.18244993 -0.18212773
-0.18130324 -0.18050422 -0.18020628 -0.17956360
-0.17348080 -0.17177543 -0.17096504 -0.11288913
-0.09168601 -0.08871946 -0.08221691 -0.07768918
-0.07723513 -0.07704306 -0.07660491 -0.07642808
-0.07531515 -0.06954389 -0.06069817 -0.05920713
-0.05106750 -0.04718860 -0.04698558 -0.04313366
-0.03538972 -0.03487257 -0.03305872 -0.03295532
-0.03070710 -0.01301937 -0.00831848 -0.00236160
-0.00202718 0.00184786 0.00448320 0.00507056
0.00555416 0.00724804 0.00853069 0.01627886
0.01694927 0.01788724 0.01850148 0.02290737
0.02395533 0.02573673 0.03061976 0.03358251
0.03480417 0.03494414 0.03527095 0.03561081
0.03613953 0.03626749 0.03690429 0.03727763
0.03761017 0.03816443 0.04074481 0.04355548
0.04739489 0.04912594 0.05041145 0.05206063
0.05220017 0.05291372 0.05378514 0.05512319
0.05520373 0.05617558 0.05707464 0.05825787
0.06013600 0.06025432 0.06428004 0.06468751
0.06519246 0.07182141 0.07744382 0.07805073
0.07849586 0.07913008 0.07995903 0.08071340
0.08158693 0.08276369 0.08367978 0.08476705
0.08664980 0.08740857 0.08747539 0.08854163
0.08935991 0.08943136 0.09008745 0.09121378
0.09225999 0.09596553 0.09686773 0.09773876
0.10014730 0.10232497 0.10335940 0.10518132
0.10618786 0.10717170 0.10750604 0.11137758
0.11255757 0.11331126 0.11455248 0.11504090
0.11742794 0.11802233 0.11957438 0.12067520
0.12106494 0.12274140 0.12339934 0.12355335
0.12490199 0.12613932 0.12786608 0.12874231
0.13066194 0.13112830 0.13133386 0.13538721
0.13775821 0.13818259 0.14143038 0.14463279
0.14526259 0.14575321 0.14586072 0.14717235
0.14883744 0.15430386 0.15609771 0.15786665
0.15989503 0.16256022 0.16602744 0.16812173
0.17131297 0.17154145 0.18362819 0.18519005
Fermi Energy [eV] : 5.039278
Lowest Eigenvalues of the unoccupied subspace spin 1
-----------------------------------------------------
Reached convergence in 1 iterations
0.18499549 0.22295666 0.23850766 0.25228060
0.25908027 0.26235069 0.26353960 0.26450514
0.26739104 0.27241782 0.27920137 0.28032624
0.28062325 0.28083688 0.28126509 0.28179661
0.28198697 0.28310934 0.28401522 0.28447169
0.28599409 0.28644530 0.28814576 0.29327457
0.29486399 0.29658623 0.30233650 0.30356403
0.30675895 0.30732597 0.30801751 0.30862344
0.30972228 0.31051524 0.31146449 0.31159811
0.31244426 0.31392590 0.31416843 0.31466671
0.31505652 0.31548442 0.31603146 0.31743443
0.31975788 0.31996994 0.32116671 0.32286629
0.32406488 0.32512149 0.32612076 0.32728577
0.33153066 0.33982706 0.34176724 0.34348814
0.34540785 0.34604835 0.34842240 0.34885939
0.34917421 0.35152923 0.35408015 0.35514721
0.35813929 0.35886608 0.36044876 0.36111843
0.36257072 0.36427409 0.36485673 0.36650874
0.36884863 0.36969099 0.37111053 0.37314629
0.37393422 0.37523792 0.37878096 0.38113523
0.38349338 0.38445241 0.38609503 0.38900685
0.38937250 0.39013160 0.39113401 0.39138183
0.39205850 0.39259926 0.39371118 0.39735364
0.39934471 0.40166230 0.40393348 0.40474832
0.40517343 0.40584741 0.40636681 0.40681037
0.40726278 0.40818639 0.40957880 0.41074953
0.41347327 0.41456643 0.41682832 0.41802627
0.41979254 0.42037214 0.42348893 0.42361160
0.42402514 0.42477824 0.42555226 0.42732088
0.42774326 0.43111212 0.43200863 0.43593059
0.43729944 0.43801913 0.43931789 0.43951787
0.44081018 0.44139604 0.44304019 0.44446554
0.44519259 0.44641453 0.44815414 0.44866456
0.44888712 0.44934470 0.44988284 0.45345117
0.45397334 0.45681948 0.45771278 0.45898093
0.45961139 0.45999902 0.46096469 0.46293379
0.46466687 0.46546996 0.46810673 0.47122719
0.47192258 0.47312220 0.47667972 0.48004295
0.48214534 0.48260017 0.48387770 0.48484001
0.48686740 0.48769355 0.48852001 0.48935054
0.48968012 0.49114324 0.49553397 0.49751379
0.50336849 0.50532108 0.50727498 0.50877208
0.51129012 0.51209855 0.51716987 0.51812434
0.51935890 0.51967396 0.52190742 0.52264184
0.52599721 0.52937476 0.53363975 0.53613564
0.53937285 0.53993258 0.54182419 0.54256776
0.54604961 0.54763259 0.55086217 0.55201467
0.55303861 0.55465993 0.55640941 0.55835514
0.56024104 0.56031686 0.56166261 0.56318941
0.56424735 0.56471806 0.56724256 0.57041387
0.57230779 0.57482609 0.58106026 0.58146325
0.58219808 0.58445204 0.58712055 0.58785186
0.59126865 0.59369754 0.59437440 0.59522023
0.59556854 0.59634933 0.59875364 0.60033918
0.60293836 0.60605084 0.60869054 0.60954561
0.60973788 0.61298935 0.61780035 0.61828873
0.61895962 0.62123320 0.62264684 0.62317568
0.62434011 0.62832678 0.62962458 0.63089610
0.63151515 0.63185976 0.63297111 0.63386790
0.63415462 0.63663490 0.63889639 0.63977620
0.64104679 0.64170971 0.64449005 0.64578486
0.64709736 0.64877994 0.65086231 0.65123405
0.65264149 0.65527963 0.65656667 0.65686395
0.65841666 0.65953538 0.66095332 0.66383701
0.66593009 0.66836424 0.66988394 0.67194129
0.67283176 0.67622435 0.67952556 0.68658739
0.68821867 0.69162476 0.69320947 0.69367437
0.69459589 0.69590121 0.69765318 0.69916803
0.70140263 0.70266402 0.70286746 0.70349330
0.70517490 0.70655945 0.70692592 0.70842880
0.70892219 0.71024993 0.71172366 0.71241326
0.71459480 0.71601165 0.71727907 0.71952724
0.72258291 0.72413059 0.72523653 0.72609785
0.72762145 0.72938033 0.72984076 0.73191770
0.73345786 0.73387620 0.73467604 0.73720052
0.73780427 0.73821144 0.73865745 0.73939494
0.74005435 0.74081389 0.74329777 0.74511056
0.74552993 0.74639813 0.74677409 0.74801127
0.74919967 0.75176054 0.75375740 0.75440833
0.75601852 0.75801144 0.75964676 0.76169028
0.76218888 0.76349934 0.76643559 0.76863899
0.77122446 0.77396298 0.77778576 0.78169567
0.78608786 0.78780212 0.78887456 0.79097414
0.79218449 0.79288826 0.79391765 0.79549523
0.79674192 0.79980532 0.80122682 0.80300275
0.80387393 0.80648696 0.80797308 0.80913498
0.81249250 0.81370274 0.81677026 0.81782700
0.82191894 0.82361378 0.82463975 0.82802340
0.82897217 0.82988761 0.83291226 0.83643367
0.83713007 0.83798816 0.84182180 0.84286685
0.84465820 0.84496667 0.84738585 0.84870410
0.84971434 0.85025987 0.85098816 0.85231860
0.85337704 0.85579425 0.85744718 0.86010111
0.86199449 0.86421019 0.86536633 0.86666086
0.86954325 0.87056088 0.87340468 0.87483201
0.88017859 0.88049541 0.88418064 0.88570590
0.88919847 0.89125984 0.89489967 0.89677317
0.89822326 0.89996109 0.90074544 0.90137214
0.90218813 0.90244805 0.90493406 0.90601942
0.90774462 0.90985757 0.91206459 0.91427160
0.91459356 0.91660501 0.91766071 0.91953572
0.92038995 0.92201105 0.92387543 0.92499113
0.92533569 0.92773898 0.93001430 0.93121312
0.93362430 0.93422914 0.93562484 0.93822018
0.93936109 0.94296945 0.94529080 0.94679405
0.94717887 0.94789120 0.94874071 0.94904733
0.95026492 0.95097707 0.95161221 0.95202493
0.95352331 0.95423251 0.95577175 0.95627322
0.95743447 0.95857902 0.96138569 0.96229081
0.96351808 0.96397625 0.96516829 0.96593347
0.96667101 0.96831433 0.96863696 0.96970519
0.97121525 0.97270538 0.97682247 0.97896759
0.97930746 0.98257690 0.98534522 0.98885920
0.99234151 0.99305311 0.99380321 0.99608311
0.99857450 0.99928123 1.00062020 1.00124514
1.00210120 1.00343743 1.00431347 1.00698599
1.00892771 1.00949920 1.01139006 1.01243336
1.01344798 1.01442060 1.01702904 1.01864643
1.01926490 1.02089435 1.02238460 1.02297391
1.02477068 1.02727006 1.02976125 1.03053691
1.03167186 1.03192374 1.03327599 1.03363959
1.03407395 1.03518887 1.03586565 1.03645490
1.03759221 1.03823029 1.03881640 1.04087686
1.04113035 1.04363085 1.04556860 1.04675317
1.04874550 1.04974768 1.05098400 1.05248791
1.05317700 1.05361646 1.05407291 1.05450960
1.05498781 1.05548005 1.05667629 1.05928484
1.06110096 1.06177441 1.06272209 1.06519224
1.06589302 1.06787187 1.06828739 1.06854210
1.06951307 1.07025524 1.07071522 1.07214525
1.07270326 1.07471898 1.07651289 1.07680537
1.07958124 1.08237809 1.08445258 1.08570337
1.08767079 1.08825939 1.08943558 1.09021512
1.09337598 1.09356406 1.09450807 1.09674894
1.09771930 1.09907089 1.10035788 1.10123988
1.10150799 1.10266428 1.10340479 1.10505400
1.10584649 1.10678702 1.10779653 1.10867895
1.10934098 1.11086264 1.11210810 1.11254249
1.11378935 1.11503429 1.11694863 1.11862301
1.12047787 1.12459654 1.12597004 1.12794985
1.12829362 1.13197242 1.13246806 1.13629401
1.13942821 1.14200733 1.14257063 1.14470518
1.14500462 1.14669275 1.14738648 1.14847711
1.15092552 1.15184895 1.15346376 1.15612135
1.15862500 1.16510834 1.16972697 1.17129572
1.17328240 1.17367406 1.17460988 1.17586842
1.17633980 1.17668225 1.17809655 1.17923033
1.18069767 1.18096000 1.18274625 1.18368439
1.18499787 1.18641431 1.18763397 1.18926101
1.19252085 1.19993965 1.20082480 1.20590012
1.21466206 1.21699492 1.21975604 1.22120585
1.22252482 1.22442542 1.22781443 1.23140199
1.23581662 1.23593334 1.23679800 1.23772295
1.23833509 1.23952358 1.24071905 1.24142833
1.24190805 1.24226251 1.24303446 1.24454492
1.24527434 1.24576313 1.24970990 1.25552784
1.25732955 1.25847980 1.26168779 1.26401021
1.26595419 1.26648427 1.26754040 1.27210758
1.27304543 1.27546234 1.27888288 1.28178303
1.28252346 1.28278881 1.28399443 1.28921457
1.29309912 1.29437432 1.29731996 1.29845035
1.30514552 1.30610818 1.30786748 1.30973804
1.30999636 1.31271235 1.31529708 1.31738763
1.31919449 1.32668130 1.33112292 1.33400823
1.33540741 1.33749776 1.34244315 1.34413312
1.35675931 1.36114351 1.36197220 1.36329664
1.36486226 1.36583918 1.36917260 1.37173274
1.37436260 1.37652522 1.38137672 1.38236432
1.38653809 1.38729887 1.39264475 1.40033374
1.40704630 1.40943393 1.41266557 1.41620365
1.42007259 1.42113934 1.42220280 1.42400776
1.42540324 1.42777498 1.42888485 1.43176833
1.43836507 1.44578707 1.45172984 1.45353400
1.45493736 1.45642810 1.45871825 1.46011920
1.46368248 1.46430698 1.46717043 1.47006556
1.47133288 1.47488870 1.47531924 1.47974681
1.48450707 1.48532844 1.48769330 1.48814874
1.48889210 1.49114951 1.49163227 1.50328440
1.51271647 1.52303188 1.52700903 1.53265706
1.53903867 1.54278893 1.55066207 1.55957497
1.56590241 1.57030197 1.57600504 1.57917727
1.58500348 1.58779949 1.59151638 1.59234609
1.59697569 1.60310188 1.60685483 1.61467570
1.61968794 1.62221862 1.62662823 1.63134864
1.63206853 1.63573455 1.63825165 1.64147809
1.64765870 1.65146434 1.66204546 1.66852880
1.67149584 1.68064036 1.69337074 1.70347226
1.70491825 1.71234026 1.71932810 1.72338099
1.72858289 1.74740425 1.75116758 1.75555476
1.76290218 1.76660302 1.77802733 1.78102058
1.78424624 1.78672299 1.79048692 1.79538767
1.79904135 1.83699874 1.84041114 1.85545481
1.86333784 1.88190818 1.88484695 1.88852849
1.89164549 1.89204306 1.89792455 1.91287989
1.92100956 1.92865579 1.93155483 1.95995698
1.98934164 1.99158948 2.00573764 2.01662025
2.04045914 2.04807785 2.05342078 2.06669479
2.09176133 2.12172969 2.13468415 2.19732921
2.30788004 2.42384343 2.55113618 2.57982144
2.98015176 2.99018657 3.05733422 3.06111525
3.17522389 3.17799168 3.31804219 3.32300052
3.32700223 3.33804244 3.38607815 3.38617019
3.38739737 3.38827623 3.38858832 3.38871658
3.38897236 3.38943056 3.38965100 3.38969930
3.39045601 3.39212309 3.39243643 3.39269130
3.39360817 3.39396384 3.39405978 3.39426407
3.39501853 3.39538725 3.39595815 3.39777805
3.39867751 3.40482926 3.50652905 3.51000099
3.51201589 3.51391291 3.52950451 3.53082416
3.53613551 3.54140411 3.55564063 3.55759581
3.55944448 3.58774983 3.68191095 3.69731220
3.75345658 3.75576330 3.75613043 3.76732498
3.80027389 3.80909526 3.88761991 3.88806935
3.88924232 3.89607235 3.90856359 3.91298393
3.94478393 3.94516942 3.94692298 3.94840119
3.94927124 3.94989410 3.95045491 3.96550385
4.05184781 4.05558381 4.09439756 4.09777732
5.87018015 5.87123935 5.87281761 5.87368188
5.94660505 5.95005124 5.95241542 5.95823990
5.95970970 5.95982937 5.96165751 5.98770647
5.99858107 6.00065164 6.00248208 6.00377448
6.01053882 6.01215465 6.01599310 6.01632013
6.09326169 6.09368949 6.11517151 6.11805899
Lowest Eigenvalues of the unoccupied subspace spin 2
-----------------------------------------------------
Reached convergence in 1 iterations
0.18499549 0.22295666 0.23850766 0.25228060
0.25908027 0.26235069 0.26353960 0.26450514
0.26739104 0.27241782 0.27920137 0.28032624
0.28062325 0.28083688 0.28126509 0.28179661
0.28198697 0.28310934 0.28401522 0.28447169
0.28599409 0.28644530 0.28814576 0.29327458
0.29486399 0.29658623 0.30233650 0.30356403
0.30675895 0.30732598 0.30801752 0.30862344
0.30972228 0.31051524 0.31146449 0.31159811
0.31244426 0.31392590 0.31416843 0.31466671
0.31505652 0.31548442 0.31603146 0.31743443
0.31975788 0.31996994 0.32116671 0.32286630
0.32406489 0.32512149 0.32612076 0.32728577
0.33153066 0.33982706 0.34176724 0.34348815
0.34540785 0.34604836 0.34842240 0.34885939
0.34917422 0.35152923 0.35408015 0.35514721
0.35813930 0.35886608 0.36044876 0.36111843
0.36257072 0.36427409 0.36485673 0.36650874
0.36884863 0.36969099 0.37111054 0.37314629
0.37393422 0.37523792 0.37878097 0.38113523
0.38349338 0.38445241 0.38609503 0.38900685
0.38937251 0.39013160 0.39113401 0.39138183
0.39205850 0.39259926 0.39371118 0.39735365
0.39934472 0.40166230 0.40393348 0.40474832
0.40517343 0.40584741 0.40636681 0.40681037
0.40726279 0.40818640 0.40957880 0.41074953
0.41347327 0.41456643 0.41682833 0.41802627
0.41979254 0.42037214 0.42348894 0.42361161
0.42402514 0.42477824 0.42555226 0.42732088
0.42774326 0.43111212 0.43200864 0.43593059
0.43729944 0.43801913 0.43931789 0.43951787
0.44081018 0.44139604 0.44304019 0.44446554
0.44519259 0.44641453 0.44815414 0.44866457
0.44888713 0.44934471 0.44988284 0.45345117
0.45397334 0.45681948 0.45771278 0.45898093
0.45961139 0.45999902 0.46096469 0.46293379
0.46466687 0.46546997 0.46810674 0.47122720
0.47192258 0.47312220 0.47667972 0.48004295
0.48214534 0.48260017 0.48387770 0.48484002
0.48686742 0.48769355 0.48852001 0.48935054
0.48968013 0.49114324 0.49553397 0.49751379
0.50336849 0.50532108 0.50727498 0.50877208
0.51129013 0.51209855 0.51716987 0.51812435
0.51935890 0.51967396 0.52190742 0.52264184
0.52599722 0.52937476 0.53363975 0.53613564
0.53937287 0.53993259 0.54182419 0.54256776
0.54604962 0.54763259 0.55086217 0.55201467
0.55303862 0.55465993 0.55640941 0.55835514
0.56024105 0.56031686 0.56166262 0.56318941
0.56424736 0.56471806 0.56724256 0.57041387
0.57230779 0.57482609 0.58106026 0.58146325
0.58219808 0.58445204 0.58712055 0.58785186
0.59126865 0.59369754 0.59437440 0.59522023
0.59556854 0.59634933 0.59875364 0.60033918
0.60293837 0.60605085 0.60869054 0.60954561
0.60973788 0.61298935 0.61780037 0.61828873
0.61895963 0.62123320 0.62264684 0.62317568
0.62434011 0.62832678 0.62962458 0.63089610
0.63151515 0.63185976 0.63297112 0.63386791
0.63415462 0.63663490 0.63889639 0.63977620
0.64104679 0.64170971 0.64449006 0.64578486
0.64709736 0.64877995 0.65086231 0.65123405
0.65264150 0.65527963 0.65656667 0.65686396
0.65841666 0.65953538 0.66095332 0.66383701
0.66593009 0.66836424 0.66988394 0.67194129
0.67283176 0.67622435 0.67952556 0.68658739
0.68821868 0.69162476 0.69320947 0.69367437
0.69459589 0.69590121 0.69765318 0.69916803
0.70140264 0.70266402 0.70286747 0.70349330
0.70517490 0.70655945 0.70692592 0.70842881
0.70892219 0.71024993 0.71172366 0.71241326
0.71459480 0.71601165 0.71727908 0.71952724
0.72258291 0.72413059 0.72523654 0.72609786
0.72762145 0.72938033 0.72984077 0.73191771
0.73345786 0.73387620 0.73467604 0.73720052
0.73780427 0.73821145 0.73865746 0.73939494
0.74005435 0.74081389 0.74329777 0.74511056
0.74552994 0.74639813 0.74677410 0.74801127
0.74919967 0.75176054 0.75375740 0.75440833
0.75601853 0.75801144 0.75964676 0.76169028
0.76218888 0.76349934 0.76643561 0.76863900
0.77122446 0.77396298 0.77778576 0.78169567
0.78608787 0.78780212 0.78887456 0.79097414
0.79218449 0.79288826 0.79391766 0.79549523
0.79674192 0.79980532 0.80122682 0.80300275
0.80387393 0.80648696 0.80797308 0.80913498
0.81249250 0.81370274 0.81677026 0.81782700
0.82191894 0.82361378 0.82463976 0.82802340
0.82897218 0.82988761 0.83291226 0.83643367
0.83713007 0.83798817 0.84182181 0.84286685
0.84465820 0.84496667 0.84738585 0.84870410
0.84971435 0.85025988 0.85098816 0.85231860
0.85337705 0.85579427 0.85744718 0.86010112
0.86199450 0.86421019 0.86536634 0.86666086
0.86954328 0.87056089 0.87340468 0.87483202
0.88017859 0.88049542 0.88418064 0.88570590
0.88919847 0.89125986 0.89489971 0.89677317
0.89822326 0.89996109 0.90074544 0.90137214
0.90218814 0.90244805 0.90493406 0.90601942
0.90774462 0.90985758 0.91206459 0.91427160
0.91459357 0.91660501 0.91766071 0.91953574
0.92038995 0.92201105 0.92387545 0.92499113
0.92533570 0.92773898 0.93001430 0.93121312
0.93362431 0.93422914 0.93562484 0.93822018
0.93936109 0.94296945 0.94529080 0.94679405
0.94717887 0.94789120 0.94874071 0.94904733
0.95026493 0.95097707 0.95161221 0.95202494
0.95352331 0.95423255 0.95577176 0.95627323
0.95743448 0.95857902 0.96138569 0.96229081
0.96351808 0.96397625 0.96516829 0.96593350
0.96667101 0.96831433 0.96863697 0.96970520
0.97121525 0.97270538 0.97682248 0.97896760
0.97930746 0.98257690 0.98534522 0.98885920
0.99234154 0.99305311 0.99380321 0.99608314
0.99857455 0.99928123 1.00062020 1.00124515
1.00210121 1.00343743 1.00431348 1.00698600
1.00892772 1.00949921 1.01139006 1.01243337
1.01344798 1.01442060 1.01702904 1.01864643
1.01926493 1.02089437 1.02238461 1.02297392
1.02477071 1.02727007 1.02976129 1.03053692
1.03167187 1.03192374 1.03327600 1.03363961
1.03407396 1.03518890 1.03586566 1.03645494
1.03759221 1.03823029 1.03881641 1.04087688
1.04113035 1.04363086 1.04556860 1.04675318
1.04874550 1.04974768 1.05098400 1.05248791
1.05317700 1.05361647 1.05407291 1.05450963
1.05498781 1.05548005 1.05667630 1.05928485
1.06110097 1.06177444 1.06272211 1.06519225
1.06589302 1.06787187 1.06828739 1.06854211
1.06951308 1.07025526 1.07071524 1.07214526
1.07270326 1.07471902 1.07651291 1.07680537
1.07958126 1.08237810 1.08445258 1.08570337
1.08767079 1.08825941 1.08943559 1.09021513
1.09337599 1.09356406 1.09450808 1.09674894
1.09771931 1.09907089 1.10035788 1.10123995
1.10150800 1.10266428 1.10340479 1.10505401
1.10584649 1.10678702 1.10779653 1.10867898
1.10934098 1.11086264 1.11210810 1.11254249
1.11378935 1.11503429 1.11694864 1.11862304
1.12047787 1.12459654 1.12597008 1.12794987
1.12829364 1.13197242 1.13246806 1.13629402
1.13942821 1.14200733 1.14257064 1.14470518
1.14500462 1.14669276 1.14738649 1.14847713
1.15092552 1.15184902 1.15346376 1.15612135
1.15862500 1.16510838 1.16972697 1.17129574
1.17328240 1.17367408 1.17460988 1.17586842
1.17633981 1.17668226 1.17809655 1.17923038
1.18069768 1.18096000 1.18274626 1.18368439
1.18499796 1.18641432 1.18763397 1.18926103
1.19252085 1.19993965 1.20082480 1.20590013
1.21466214 1.21699492 1.21975606 1.22120585
1.22252483 1.22442542 1.22781445 1.23140201
1.23581662 1.23593334 1.23679800 1.23772295
1.23833519 1.23952369 1.24071905 1.24142833
1.24190810 1.24226252 1.24303449 1.24454492
1.24527435 1.24576336 1.24970991 1.25552786
1.25732956 1.25847981 1.26168779 1.26401024
1.26595419 1.26648427 1.26754042 1.27210759
1.27304546 1.27546234 1.27888292 1.28178306
1.28252347 1.28278882 1.28399443 1.28921460
1.29309913 1.29437432 1.29731998 1.29845035
1.30514553 1.30610819 1.30786748 1.30973807
1.30999636 1.31271238 1.31529708 1.31738771
1.31919462 1.32668131 1.33112295 1.33400823
1.33540743 1.33749777 1.34244317 1.34413316
1.35675931 1.36114363 1.36197221 1.36329666
1.36486226 1.36583922 1.36917265 1.37173288
1.37436260 1.37652523 1.38137681 1.38236434
1.38653810 1.38729887 1.39264475 1.40033376
1.40704632 1.40943393 1.41266557 1.41620371
1.42007259 1.42113935 1.42220280 1.42400776
1.42540331 1.42777498 1.42888489 1.43176834
1.43836508 1.44578708 1.45172987 1.45353426
1.45493753 1.45642812 1.45871833 1.46011922
1.46368249 1.46430701 1.46717045 1.47006561
1.47133293 1.47488884 1.47531925 1.47974682
1.48450707 1.48532844 1.48769330 1.48814877
1.48889211 1.49114955 1.49163230 1.50328451
1.51271648 1.52303224 1.52700903 1.53265718
1.53903867 1.54278896 1.55066209 1.55957505
1.56590256 1.57030202 1.57600507 1.57917731
1.58500361 1.58779949 1.59151654 1.59234620
1.59697590 1.60310188 1.60685484 1.61467576
1.61968819 1.62221862 1.62662848 1.63134865
1.63206860 1.63573477 1.63825169 1.64147810
1.64765875 1.65146436 1.66204546 1.66852880
1.67149585 1.68064036 1.69337115 1.70347226
1.70491828 1.71234029 1.71932830 1.72338126
1.72858303 1.74740480 1.75116763 1.75555502
1.76290278 1.76660304 1.77802739 1.78102089
1.78424625 1.78672304 1.79048721 1.79538778
1.79904137 1.83699884 1.84041130 1.85545482
1.86333827 1.88190840 1.88484753 1.88852900
1.89164551 1.89204310 1.89792461 1.91288010
1.92100985 1.92865592 1.93155494 1.95995751
1.98934167 1.99158948 2.00573767 2.01662378
2.04045920 2.04807996 2.05342079 2.06670040
2.09176151 2.12173140 2.13468482 2.19733021
2.30788039 2.42384378 2.55113620 2.57982666
2.98015176 2.99018664 3.05733424 3.06111642
3.17522391 3.17799178 3.31804244 3.32300058
3.32700303 3.33804249 3.38607821 3.38617019
3.38739738 3.38827624 3.38858835 3.38871658
3.38897236 3.38943058 3.38965100 3.38969933
3.39045602 3.39212309 3.39243643 3.39269130
3.39360818 3.39396384 3.39405979 3.39426408
3.39501853 3.39538725 3.39595816 3.39777805
3.39867751 3.40482927 3.50652907 3.51000102
3.51201590 3.51391292 3.52950455 3.53082420
3.53613552 3.54140412 3.55564067 3.55759652
3.55944477 3.58775049 3.68191110 3.69731221
3.75345682 3.75576331 3.75613118 3.76732514
3.80027425 3.80909578 3.88762014 3.88806935
3.88924232 3.89607257 3.90856365 3.91298404
3.94478587 3.94517036 3.94692451 3.94840136
3.94927138 3.94989411 3.95045493 3.96550525
4.05184847 4.05558417 4.09439940 4.09777925
5.87018016 5.87123945 5.87281764 5.87368191
5.94660505 5.95005128 5.95241654 5.95824025
5.95970970 5.95982937 5.96165752 5.98770650
5.99858121 6.00065344 6.00248228 6.00377485
6.01053910 6.01215472 6.01599350 6.01632016
6.09326171 6.09369060 6.11517151 6.11805900
HOMO - LUMO gap [eV] : -0.005294
HOMO - LUMO gap [eV] : -0.005294
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -758.057989012269218
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 20 x 60 x 20 192000 100.0% 0.0% 0.0%
flops 7 x 20 x 20 268800 100.0% 0.0% 0.0%
flops 13 x 20 x 20 1497600 100.0% 0.0% 0.0%
flops 20 x 60 x 32 1843200 100.0% 0.0% 0.0%
flops 32 x 60 x 20 1843200 100.0% 0.0% 0.0%
flops 20 x 64 x 20 2252800 100.0% 0.0% 0.0%
flops 80 x 60 x 80 3072000 100.0% 0.0% 0.0%
flops 7 x 28 x 28 4214784 100.0% 0.0% 0.0%
flops 66 x 60 x 20 5068800 100.0% 0.0% 0.0%
flops 20 x 60 x 66 5068800 100.0% 0.0% 0.0%
flops 72 x 60 x 20 5529600 100.0% 0.0% 0.0%
flops 20 x 60 x 72 5529600 100.0% 0.0% 0.0%
flops 20 x 20 x 20 6144000 100.0% 0.0% 0.0%
flops 80 x 32 x 80 6553600 100.0% 0.0% 0.0%
flops 80 x 60 x 96 7372800 100.0% 0.0% 0.0%
flops 96 x 60 x 80 7372800 100.0% 0.0% 0.0%
flops 60 x 60 x 66 15206400 100.0% 0.0% 0.0%
flops 80 x 32 x 96 15728640 100.0% 0.0% 0.0%
flops 96 x 32 x 80 15728640 100.0% 0.0% 0.0%
flops 60 x 60 x 72 16588800 100.0% 0.0% 0.0%
flops 32 x 60 x 32 17694720 100.0% 0.0% 0.0%
flops 96 x 60 x 96 17694720 100.0% 0.0% 0.0%
flops 66 x 60 x 80 20275200 100.0% 0.0% 0.0%
flops 80 x 60 x 66 20275200 100.0% 0.0% 0.0%
flops 32 x 64 x 20 21626880 100.0% 0.0% 0.0%
flops 20 x 64 x 32 21626880 100.0% 0.0% 0.0%
flops 72 x 60 x 80 22118400 100.0% 0.0% 0.0%
flops 80 x 60 x 72 22118400 100.0% 0.0% 0.0%
flops 13 x 28 x 28 23482368 100.0% 0.0% 0.0%
flops 7 x 28 x 7 25288704 100.0% 0.0% 0.0%
flops 80 x 80 x 66 27033600 100.0% 0.0% 0.0%
flops 80 x 80 x 72 29491200 100.0% 0.0% 0.0%
flops 64 x 60 x 80 31948800 100.0% 0.0% 0.0%
flops 80 x 60 x 64 31948800 100.0% 0.0% 0.0%
flops 60 x 32 x 66 32440320 100.0% 0.0% 0.0%
flops 60 x 32 x 72 35389440 100.0% 0.0% 0.0%
flops 80 x 64 x 80 36044800 100.0% 0.0% 0.0%
flops 96 x 32 x 96 37748736 100.0% 0.0% 0.0%
flops 66 x 32 x 80 43253760 100.0% 0.0% 0.0%
flops 80 x 32 x 66 43253760 100.0% 0.0% 0.0%
flops 72 x 32 x 80 47185920 100.0% 0.0% 0.0%
flops 80 x 32 x 72 47185920 100.0% 0.0% 0.0%
flops 66 x 60 x 32 48660480 100.0% 0.0% 0.0%
flops 66 x 60 x 96 48660480 100.0% 0.0% 0.0%
flops 96 x 60 x 66 48660480 100.0% 0.0% 0.0%
flops 7 x 7 x 20 49392000 100.0% 0.0% 0.0%
flops 72 x 60 x 32 53084160 100.0% 0.0% 0.0%
flops 72 x 60 x 96 53084160 100.0% 0.0% 0.0%
flops 96 x 60 x 72 53084160 100.0% 0.0% 0.0%
flops 20 x 20 x 32 58982400 100.0% 0.0% 0.0%
flops 32 x 20 x 20 58982400 100.0% 0.0% 0.0%
flops 20 x 32 x 20 59392000 100.0% 0.0% 0.0%
flops 66 x 64 x 20 59473920 100.0% 0.0% 0.0%
flops 20 x 64 x 66 59473920 100.0% 0.0% 0.0%
flops 72 x 64 x 20 64880640 100.0% 0.0% 0.0%
flops 20 x 64 x 72 64880640 100.0% 0.0% 0.0%
flops 80 x 96 x 66 64880640 100.0% 0.0% 0.0%
flops 96 x 80 x 66 64880640 100.0% 0.0% 0.0%
flops 64 x 32 x 80 68157440 100.0% 0.0% 0.0%
flops 80 x 32 x 64 68157440 100.0% 0.0% 0.0%
flops 80 x 96 x 72 70778880 100.0% 0.0% 0.0%
flops 96 x 80 x 72 70778880 100.0% 0.0% 0.0%
flops 64 x 60 x 96 76677120 100.0% 0.0% 0.0%
flops 96 x 60 x 64 76677120 100.0% 0.0% 0.0%
flops 32 x 60 x 66 81100800 100.0% 0.0% 0.0%
flops 96 x 64 x 80 86507520 100.0% 0.0% 0.0%
flops 80 x 64 x 96 86507520 100.0% 0.0% 0.0%
flops 32 x 60 x 72 88473600 100.0% 0.0% 0.0%
flops 20 x 20 x 66 90393600 100.0% 0.0% 0.0%
flops 20 x 20 x 72 98611200 100.0% 0.0% 0.0%
flops 66 x 32 x 96 103809024 100.0% 0.0% 0.0%
flops 96 x 32 x 66 103809024 100.0% 0.0% 0.0%
flops 72 x 32 x 96 113246208 100.0% 0.0% 0.0%
flops 96 x 32 x 72 113246208 100.0% 0.0% 0.0%
flops 66 x 20 x 20 122496000 100.0% 0.0% 0.0%
flops 72 x 20 x 20 133632000 100.0% 0.0% 0.0%
flops 7 x 28 x 13 140894208 100.0% 0.0% 0.0%
flops 13 x 28 x 7 140894208 100.0% 0.0% 0.0%
flops 7 x 32 x 32 152764416 100.0% 0.0% 0.0%
flops 96 x 96 x 66 155713536 100.0% 0.0% 0.0%
flops 64 x 32 x 96 163577856 100.0% 0.0% 0.0%
flops 96 x 32 x 64 163577856 100.0% 0.0% 0.0%
flops 7 x 20 x 7 163699200 100.0% 0.0% 0.0%
flops 96 x 96 x 72 169869312 100.0% 0.0% 0.0%
flops 60 x 64 x 66 178421760 100.0% 0.0% 0.0%
flops 60 x 64 x 72 194641920 100.0% 0.0% 0.0%
flops 32 x 64 x 32 207618048 100.0% 0.0% 0.0%
flops 96 x 64 x 96 207618048 100.0% 0.0% 0.0%
flops 66 x 60 x 64 210862080 100.0% 0.0% 0.0%
flops 72 x 60 x 64 230031360 100.0% 0.0% 0.0%
flops 66 x 64 x 80 237895680 100.0% 0.0% 0.0%
flops 72 x 64 x 80 259522560 100.0% 0.0% 0.0%
flops 7 x 13 x 20 264176640 100.0% 0.0% 0.0%
flops 13 x 7 x 20 264176640 100.0% 0.0% 0.0%
flops 64 x 80 x 66 281149440 100.0% 0.0% 0.0%
flops 64 x 80 x 72 306708480 100.0% 0.0% 0.0%
flops 64 x 60 x 64 332267520 100.0% 0.0% 0.0%
flops 64 x 64 x 80 374865920 100.0% 0.0% 0.0%
flops 80 x 64 x 64 374865920 100.0% 0.0% 0.0%
flops 64 x 60 x 66 389283840 100.0% 0.0% 0.0%
flops 64 x 60 x 72 424673280 100.0% 0.0% 0.0%
flops 66 x 32 x 64 449839104 100.0% 0.0% 0.0%
flops 7 x 7 x 32 474163200 100.0% 0.0% 0.0%
flops 72 x 32 x 64 490733568 100.0% 0.0% 0.0%
flops 80 x 64 x 66 519045120 100.0% 0.0% 0.0%
flops 32 x 20 x 32 566231040 100.0% 0.0% 0.0%
flops 80 x 64 x 72 566231040 100.0% 0.0% 0.0%
flops 32 x 32 x 20 570163200 100.0% 0.0% 0.0%
flops 20 x 32 x 32 570163200 100.0% 0.0% 0.0%
flops 66 x 64 x 32 570949632 100.0% 0.0% 0.0%
flops 66 x 64 x 96 570949632 100.0% 0.0% 0.0%
flops 72 x 64 x 32 622854144 100.0% 0.0% 0.0%
flops 72 x 64 x 96 622854144 100.0% 0.0% 0.0%
flops 64 x 96 x 66 674758656 100.0% 0.0% 0.0%
flops 64 x 32 x 64 708837376 100.0% 0.0% 0.0%
flops 64 x 96 x 72 736100352 100.0% 0.0% 0.0%
flops 13 x 28 x 13 784982016 100.0% 0.0% 0.0%
flops 64 x 32 x 66 830472192 100.0% 0.0% 0.0%
flops 13 x 32 x 32 851116032 100.0% 0.0% 0.0%
flops 32 x 20 x 66 867778560 100.0% 0.0% 0.0%
flops 20 x 32 x 66 878592000 100.0% 0.0% 0.0%
flops 96 x 64 x 64 899678208 100.0% 0.0% 0.0%
flops 64 x 64 x 96 899678208 100.0% 0.0% 0.0%
flops 64 x 32 x 72 905969664 100.0% 0.0% 0.0%
flops 7 x 20 x 13 912038400 100.0% 0.0% 0.0%
flops 13 x 20 x 7 912038400 100.0% 0.0% 0.0%
flops 32 x 20 x 72 946667520 100.0% 0.0% 0.0%
flops 32 x 64 x 66 951582720 100.0% 0.0% 0.0%
flops 20 x 32 x 72 958464000 100.0% 0.0% 0.0%
flops 66 x 20 x 66 981319680 100.0% 0.0% 0.0%
flops 32 x 64 x 72 1038090240 100.0% 0.0% 0.0%
flops 72 x 20 x 66 1070530560 100.0% 0.0% 0.0%
flops 66 x 20 x 72 1070530560 100.0% 0.0% 0.0%
flops 72 x 20 x 72 1167851520 100.0% 0.0% 0.0%
flops 66 x 20 x 32 1175961600 100.0% 0.0% 0.0%
flops 66 x 32 x 20 1186775040 100.0% 0.0% 0.0%
flops 96 x 64 x 66 1245708288 100.0% 0.0% 0.0%
flops 72 x 20 x 32 1282867200 100.0% 0.0% 0.0%
flops 72 x 32 x 20 1294663680 100.0% 0.0% 0.0%
flops 96 x 64 x 72 1358954496 100.0% 0.0% 0.0%
flops 13 x 13 x 20 1492283520 100.0% 0.0% 0.0%
flops 7 x 32 x 7 2351849472 100.0% 0.0% 0.0%
flops 66 x 64 x 64 2474115072 100.0% 0.0% 0.0%
flops 7 x 13 x 32 2536095744 100.0% 0.0% 0.0%
flops 13 x 7 x 32 2536095744 100.0% 0.0% 0.0%
flops 72 x 64 x 64 2699034624 100.0% 0.0% 0.0%
flops 64 x 64 x 64 3898605568 100.0% 0.0% 0.0%
flops 13 x 20 x 13 5081356800 100.0% 0.0% 0.0%
flops 32 x 32 x 32 5473566720 100.0% 0.0% 0.0%
flops 64 x 64 x 66 7491551232 100.0% 0.0% 0.0%
flops 64 x 64 x 72 8172601344 100.0% 0.0% 0.0%
flops 32 x 32 x 66 8503689216 100.0% 0.0% 0.0%
flops 32 x 32 x 72 9276751872 100.0% 0.0% 0.0%
flops 66 x 32 x 66 9420668928 100.0% 0.0% 0.0%
flops 72 x 32 x 66 10277093376 100.0% 0.0% 0.0%
flops 66 x 32 x 72 10277093376 100.0% 0.0% 0.0%
flops 72 x 32 x 72 11211374592 100.0% 0.0% 0.0%
flops 66 x 32 x 32 11393040384 100.0% 0.0% 0.0%
flops 72 x 32 x 32 12428771328 100.0% 0.0% 0.0%
flops 7 x 32 x 13 13103161344 100.0% 0.0% 0.0%
flops 13 x 32 x 7 13103161344 100.0% 0.0% 0.0%
flops 13 x 13 x 32 14325921792 100.0% 0.0% 0.0%
flops 13 x 32 x 13 73003327488 100.0% 0.0% 0.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 283.052881E+09 100.0% 0.0% 0.0%
flops max/rank 2.691416E+09 100.0% 0.0% 0.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 17049024 100.0% 0.0% 0.0%
number of processed stacks 2667224 100.0% 0.0% 0.0%
average stack size 6.4 0.0 0.0
marketing flops 346.047545E+09
-------------------------------------------------------------------------------
# multiplications 1281
max memory usage/rank 1.054216E+09
# max total images/rank 1
# max 3D layers 1
# MPI messages exchanged 9838080
MPI messages size (bytes):
total size 83.648856E+09
min size 0.000000E+00
max size 73.728000E+03
average size 8.502559E+03
MPI breakdown and total messages size (bytes):
size <= 128 5894340 0
128 < size <= 8192 785340 5765114880
8192 < size <= 32768 1998780 33997301760
32768 < size <= 131072 1159620 43886438400
131072 < size <= 4194304 0 0
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 164 12.
MP_Allreduce 6770 9.
MP_Alltoall 5301 91505.
MP_ISend 81952 5985.
MP_IRecv 81952 5761.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- GRID STATISTICS -
- -
-------------------------------------------------------------------------------
LP KERNEL OPERATION COUNT PERCENT
0 general integrate 192 0.00%
0 general collocate 190 0.00%
2 general integrate 1430352 3.02%
2 general collocate 2860704 6.04%
3 general integrate 6524574 13.76%
3 general collocate 13049148 27.53%
4 general integrate 7845348 16.55%
4 general collocate 15690696 33.10%
-------------------------------------------------------------------------------
MEMORY| Estimated peak process memory [MiB] 1006
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 2228683 cutoff [a.u.] 375.00
count for grid 2: 3171949 cutoff [a.u.] 125.00
count for grid 3: 3443722 cutoff [a.u.] 41.67
count for grid 4: 1984544 cutoff [a.u.] 13.89
count for grid 5: 379382 cutoff [a.u.] 4.63
total gridlevel count : 11208280
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 5
MP_Bcast 999 769736.
MP_Allreduce 3705 6119.
MP_Sync 1065
MP_Alltoall 1800
MP_ISendRecv 161670 124847.
MP_Wait 162678
MP_comm_split 52
MP_ISend 14112 4097.
MP_IRecv 25956 3571.
MP_Recv 90 123648.
MP_Write_All 3 701012.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- R E F E R E N C E S -
- -
-------------------------------------------------------------------------------
CP2K version 8.0 (Development Version), 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
VandeVondele, J; Hutter, J.
JOURNAL OF CHEMICAL PHYSICS, 118 (10), 4365-4369 (2003).
An efficient orbital transformation method for electronic structure
calculations.
https://doi.org/10.1063/1.1543154
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 1.059 1.121 1099.641 1099.663
qs_energies 1 2.0 0.009 0.028 1097.448 1097.456
scf_env_do_scf 1 3.0 0.002 0.005 1051.698 1051.700
scf_env_do_scf_inner_loop 41 4.0 0.010 0.033 1032.578 1032.631
qs_rho_update_rho 42 5.0 0.002 0.003 718.713 718.721
calculate_rho_elec 84 6.0 0.098 0.110 718.711 718.720
grid_collocate_task_list 84 7.0 390.738 662.147 390.738 662.147
rs_pw_transfer 634 9.0 0.040 0.045 330.762 522.026
density_rs2pw 84 7.0 0.017 0.020 317.425 508.095
rs_pw_transfer_RS2PW_380 86 9.0 18.344 20.492 303.749 495.194
mp_waitall_1 347142 12.5 299.908 491.839 299.908 491.839
qs_ks_update_qs_env 42 5.0 0.002 0.002 330.966 331.014
rebuild_ks_matrix 41 6.0 0.001 0.002 330.925 330.971
qs_ks_build_kohn_sham_matrix 41 7.0 0.024 0.040 330.924 330.970
sum_up_and_integrate 21 8.0 0.015 0.023 249.370 309.221
integrate_v_rspace_low 42 9.0 172.195 291.554 249.355 309.206
potential_pw2rs 42 10.0 0.010 0.011 77.125 126.008
pw_transfer 1232 9.4 0.289 0.312 74.425 123.247
fft_wrap_pw1pw2 1150 10.5 0.047 0.050 74.088 122.909
fft_wrap_pw1pw2_380 646 11.9 0.374 0.417 71.488 120.331
dbcsr_multiply_generic 1281 9.7 0.276 0.303 71.268 120.174
fft3d_pb 646 12.9 4.934 5.965 69.436 118.367
mp_alltoall_z22v 1796 14.6 63.775 113.188 63.775 113.188
mp_sum_l 6184 10.7 61.730 109.916 61.730 109.916
cube_transpose_2 589 12.6 0.157 0.175 23.818 95.616
cube_transpose_4 253 13.5 0.262 0.502 38.468 47.071
scf_post_calculation_gpw 1 3.0 0.004 0.013 24.795 24.801
write_available_results 1 4.0 0.001 0.002 22.229 22.233
-------------------------------------------------------------------------------
The number of warnings for this run is : 4
-------------------------------------------------------------------------------
**** **** ****** ** PROGRAM ENDED AT 2021-06-02 13:55:40.233
***** ** *** *** ** PROGRAM RAN ON c455-053.stampede2.tacc.utexas
** **** ****** PROGRAM RAN BY nwinner
***** ** ** ** ** PROGRAM PROCESS ID 54290
**** ** ******* ** PROGRAM STOPPED IN /scratch/06388/nwinner/cp2k/BeSiP2/bl
ock_2021-05-10-23-45-05-654439/launch
er_2021-05-17-06-16-26-528211
-------------- next part --------------
DBCSR| CPU Multiplication driver BLAS
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| Split modifier for TAS multiplication algorithm 1.0E+00
**** **** ****** ** PROGRAM STARTED AT 2021-06-02 12:30:53.330
***** ** *** *** ** PROGRAM STARTED ON c456-102.stampede2.tacc.utexas
** **** ****** PROGRAM STARTED BY nwinner
***** ** ** ** ** PROGRAM PROCESS ID 29795
**** ** ******* ** PROGRAM STARTED IN /scratch/06388/nwinner/cp2k/BeSiP2/bl
ock_2021-05-10-23-45-05-654439/launch
er_2021-05-17-06-16-26-528211
CP2K| version string: CP2K version 8.0 (Development Version)
CP2K| source code revision number: git:d739179
CP2K| cp2kflags: omp libint fftw3 parallel mpi3 scalapack mkl
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Tue Oct 27 16:10:45 CDT 2020
CP2K| Program compiled on c506-074.stampede2.tacc.utexas.edu
CP2K| Program compiled for stampede2
CP2K| Data directory path /work/06388/nwinner/stampede2/build/cp2k-6.1.0/dat
CP2K| Input file name cp2k.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_MOLOPT
GLOBAL| Potential file name GTH_POTENTIALS
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name Defect-GGA-FW-2
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. SL
GLOBAL| Run type ENERGY
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths T
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 256
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name Intel(R) Xeon Phi(TM) CPU 7250 @ 1.40GHz
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 98698220 98698220 98698220 98698220
MEMORY| MemFree 85526308 84800864 85818036 85466835
MEMORY| Buffers 0 0 0 0
MEMORY| Cached 690984 504192 790968 622746
MEMORY| Slab 4557428 4497960 4870992 4617769
MEMORY| SReclaimable 735148 720944 833908 753102
MEMORY| MemLikelyFree 86952440 86425740 87043172 86842683
*** 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]: 1615.315882
CELL_TOP| Vector a [angstrom -5.139 5.139 10.194 |a| = 12.519230
CELL_TOP| Vector b [angstrom 5.139 -5.139 10.194 |b| = 12.519230
CELL_TOP| Vector c [angstrom 7.709 7.709 -15.290 |c| = 18.778845
CELL_TOP| Angle (b,c), alpha [degree]: 131.527744
CELL_TOP| Angle (a,c), beta [degree]: 131.527744
CELL_TOP| Angle (a,b), gamma [degree]: 70.975934
CELL_TOP| Numerically orthorhombic: NO
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 1615.315882
CELL| Vector a [angstrom]: -5.139 5.139 10.194 |a| = 12.519230
CELL| Vector b [angstrom]: 5.139 -5.139 10.194 |b| = 12.519230
CELL| Vector c [angstrom]: 7.709 7.709 -15.290 |c| = 18.778845
CELL| Angle (b,c), alpha [degree]: 131.527744
CELL| Angle (a,c), beta [degree]: 131.527744
CELL| Angle (a,b), gamma [degree]: 70.975934
CELL| Numerically orthorhombic: NO
CELL_REF| Volume [angstrom^3]: 1615.315882
CELL_REF| Vector a [angstrom -5.139 5.139 10.194 |a| = 12.519230
CELL_REF| Vector b [angstrom 5.139 -5.139 10.194 |b| = 12.519230
CELL_REF| Vector c [angstrom 7.709 7.709 -15.290 |c| = 18.778845
CELL_REF| Angle (b,c), alpha [degree]: 131.527744
CELL_REF| Angle (a,c), beta [degree]: 131.527744
CELL_REF| Angle (a,b), gamma [degree]: 70.975934
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 unrestricted (spin-polarized) Kohn-Sham calculation UKS
DFT| Multiplicity 1
DFT| Number of spin states 2
DFT| Charge 3
DFT| Self-interaction correction (SIC) NO
DFT| Cutoffs: density 1.000000E-10
DFT| gradient 1.000000E-10
DFT| tau 1.000000E-10
DFT| cutoff_smoothing_range 0.000000E+00
DFT| XC density smoothing NONE
DFT| XC derivatives PW
FUNCTIONAL| ROUTINE=NEW
FUNCTIONAL| PBE:
FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
FUNCTIONAL| pp. 3865-3868, (1996){spin polarized}
QS| Method: GPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 5
QS| Density cutoff [a.u.]: 375.0
QS| Multi grid cutoff [a.u.]: 1) grid level 375.0
QS| 2) grid level 125.0
QS| 3) grid level 41.7
QS| 4) grid level 13.9
QS| 5) grid level 4.6
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 25.0
QS| Interaction thresholds: eps_pgf_orb: 1.0E-20
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-22
QS| eps_rho_gspace: 1.0E-20
QS| eps_rho_rspace: 1.0E-20
QS| eps_gvg_rspace: 1.0E-12
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 1.0E-12
ATOMIC KIND INFORMATION
1. Atomic kind: Be_1 Number of atoms: 24
Orbital Basis Set TZVP-MOLOPT-SR-GTH-q4
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 6
Number of Cartesian basis functions: 7
Number of spherical basis functions: 7
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 14.927410 -0.767589
6.934612 -0.919194
2.222208 -0.492373
0.732914 -0.092184
0.225007 -0.020063
0.074144 -0.023389
1 2 3s 14.927410 0.371103
6.934612 0.448804
2.222208 0.402349
0.732914 0.058729
0.225007 -0.100273
0.074144 -0.066563
1 3 4s 14.927410 0.622998
6.934612 0.737182
2.222208 -0.092306
0.732914 0.049736
0.225007 0.312771
0.074144 -0.084403
1 4 5s 14.927410 -0.869572
6.934612 -1.605167
2.222208 1.566958
0.732914 -1.015211
0.225007 0.063577
0.074144 -0.002875
1 5 3px 14.927410 -0.548764
6.934612 -0.194229
2.222208 -0.267568
0.732914 -0.288326
0.225007 -0.122904
0.074144 -0.014789
1 5 3py 14.927410 -0.548764
6.934612 -0.194229
2.222208 -0.267568
0.732914 -0.288326
0.225007 -0.122904
0.074144 -0.014789
1 5 3pz 14.927410 -0.548764
6.934612 -0.194229
2.222208 -0.267568
0.732914 -0.288326
0.225007 -0.122904
0.074144 -0.014789
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: 4.733728
Electronic configuration (s p d ...): 4
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.325000 -24.067467 17.279022 -3.339106 0.165549
2. Atomic kind: Si_1 Number of atoms: 24
Orbital Basis Set DZVP-MOLOPT-SR-GTH-q4
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 4
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 1.256768 0.294045
0.506394 -0.015884
0.238884 -0.207657
0.087337 -0.036225
1 2 3s 1.256768 -1.532347
0.506394 0.524539
0.238884 0.025013
0.087337 -0.052203
1 3 3px 1.256768 0.152274
0.506394 -0.154145
0.238884 -0.115581
0.087337 -0.028372
1 3 3py 1.256768 0.152274
0.506394 -0.154145
0.238884 -0.115581
0.087337 -0.028372
1 3 3pz 1.256768 0.152274
0.506394 -0.154145
0.238884 -0.115581
0.087337 -0.028372
1 4 4px 1.256768 0.313378
0.506394 -0.415360
0.238884 -0.022539
0.087337 0.078473
1 4 4py 1.256768 0.313378
0.506394 -0.415360
0.238884 -0.022539
0.087337 0.078473
1 4 4pz 1.256768 0.313378
0.506394 -0.415360
0.238884 -0.022539
0.087337 0.078473
1 5 4dx2 1.256768 0.325879
0.506394 0.163831
0.238884 0.044076
0.087337 0.010608
1 5 4dxy 1.256768 0.564439
0.506394 0.283764
0.238884 0.076342
0.087337 0.018373
1 5 4dxz 1.256768 0.564439
0.506394 0.283764
0.238884 0.076342
0.087337 0.018373
1 5 4dy2 1.256768 0.325879
0.506394 0.163831
0.238884 0.044076
0.087337 0.010608
1 5 4dyz 1.256768 0.564439
0.506394 0.283764
0.238884 0.076342
0.087337 0.018373
1 5 4dz2 1.256768 0.325879
0.506394 0.163831
0.238884 0.044076
0.087337 0.010608
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
3. Atomic kind: P_2 Number of atoms: 1
Orbital Basis Set DZVP-MOLOPT-SR-GTH-q5
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 4
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 1.631862 0.315960
0.708433 -0.011644
0.284968 -0.248059
0.098012 -0.033509
1 2 3s 1.631862 0.419007
0.708433 0.005279
0.284968 -0.282133
0.098012 0.197813
1 3 3px 1.631862 0.226606
0.708433 -0.227650
0.284968 -0.167400
0.098012 -0.028303
1 3 3py 1.631862 0.226606
0.708433 -0.227650
0.284968 -0.167400
0.098012 -0.028303
1 3 3pz 1.631862 0.226606
0.708433 -0.227650
0.284968 -0.167400
0.098012 -0.028303
1 4 4px 1.631862 0.384208
0.708433 -0.392252
0.284968 -0.044799
0.098012 0.090234
1 4 4py 1.631862 0.384208
0.708433 -0.392252
0.284968 -0.044799
0.098012 0.090234
1 4 4pz 1.631862 0.384208
0.708433 -0.392252
0.284968 -0.044799
0.098012 0.090234
1 5 4dx2 1.631862 0.468049
0.708433 0.312960
0.284968 0.088381
0.098012 0.007956
1 5 4dxy 1.631862 0.810685
0.708433 0.542063
0.284968 0.153081
0.098012 0.013780
1 5 4dxz 1.631862 0.810685
0.708433 0.542063
0.284968 0.153081
0.098012 0.013780
1 5 4dy2 1.631862 0.468049
0.708433 0.312960
0.284968 0.088381
0.098012 0.007956
1 5 4dyz 1.631862 0.810685
0.708433 0.542063
0.284968 0.153081
0.098012 0.013780
1 5 4dz2 1.631862 0.468049
0.708433 0.312960
0.284968 0.088381
0.098012 0.007956
The atoms of this atomic kind are GHOST atoms!
4. Atomic kind: P_1 Number of atoms: 47
Orbital Basis Set DZVP-MOLOPT-SR-GTH-q5
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 4
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 1.631862 0.315960
0.708433 -0.011644
0.284968 -0.248059
0.098012 -0.033509
1 2 3s 1.631862 0.419007
0.708433 0.005279
0.284968 -0.282133
0.098012 0.197813
1 3 3px 1.631862 0.226606
0.708433 -0.227650
0.284968 -0.167400
0.098012 -0.028303
1 3 3py 1.631862 0.226606
0.708433 -0.227650
0.284968 -0.167400
0.098012 -0.028303
1 3 3pz 1.631862 0.226606
0.708433 -0.227650
0.284968 -0.167400
0.098012 -0.028303
1 4 4px 1.631862 0.384208
0.708433 -0.392252
0.284968 -0.044799
0.098012 0.090234
1 4 4py 1.631862 0.384208
0.708433 -0.392252
0.284968 -0.044799
0.098012 0.090234
1 4 4pz 1.631862 0.384208
0.708433 -0.392252
0.284968 -0.044799
0.098012 0.090234
1 5 4dx2 1.631862 0.468049
0.708433 0.312960
0.284968 0.088381
0.098012 0.007956
1 5 4dxy 1.631862 0.810685
0.708433 0.542063
0.284968 0.153081
0.098012 0.013780
1 5 4dxz 1.631862 0.810685
0.708433 0.542063
0.284968 0.153081
0.098012 0.013780
1 5 4dy2 1.631862 0.468049
0.708433 0.312960
0.284968 0.088381
0.098012 0.007956
1 5 4dyz 1.631862 0.810685
0.708433 0.542063
0.284968 0.153081
0.098012 0.013780
1 5 4dz2 1.631862 0.468049
0.708433 0.312960
0.284968 0.088381
0.098012 0.007956
GTH Potential information for GTH-PBE-q5
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: 2.704164
Electronic configuration (s p d ...): 2 3
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.430000 -5.875943
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.396377 11.008862 -3.470356
-3.470356 4.480210
1 0.448298 3.056064
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 4
- Atoms: 96
- Shell sets: 96
- Shells: 480
- Primitive Cartesian functions: 432
- Cartesian basis functions: 1176
- Spherical basis functions: 1104
Maximum angular momentum of- Orbital basis functions: 2
- Local part of the GTH pseudopotential: 6
- 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 Be 4 7.708821 7.708128 5.086829 4.0000 9.0122
2 1 Be 4 -2.564955 7.702500 5.090441 4.0000 9.0122
3 1 Be 4 -0.000589 10.269147 0.004119 4.0000 9.0122
4 1 Be 4 5.138256 10.272929 0.008429 4.0000 9.0122
5 1 Be 4 5.131929 0.004943 -0.004884 4.0000 9.0122
6 1 Be 4 2.564244 7.704279 5.089576 4.0000 9.0122
7 1 Be 4 10.271426 5.132598 -0.003322 4.0000 9.0122
8 1 Be 4 0.008608 5.144180 0.000544 4.0000 9.0122
9 1 Be 4 7.700835 2.565220 5.101243 4.0000 9.0122
10 1 Be 4 7.706613 7.702317 -5.089380 4.0000 9.0122
11 1 Be 4 2.568775 2.573119 5.087501 4.0000 9.0122
12 1 Be 4 5.146524 5.135228 -0.005480 4.0000 9.0122
13 1 Be 4 0.005600 2.574702 2.541910 4.0000 9.0122
14 1 Be 4 2.563951 5.139097 -2.556685 4.0000 9.0122
15 1 Be 4 5.138871 7.712637 -7.636039 4.0000 9.0122
16 1 Be 4 2.577559 0.003997 7.649697 4.0000 9.0122
17 1 Be 4 5.142496 2.560170 2.549061 4.0000 9.0122
18 1 Be 4 7.700302 5.139535 -2.553850 4.0000 9.0122
19 1 Be 4 -2.564149 5.139892 7.653593 4.0000 9.0122
20 1 Be 4 -0.001048 7.716176 2.541871 4.0000 9.0122
21 1 Be 4 2.561445 10.276387 -2.542864 4.0000 9.0122
22 1 Be 4 0.003335 2.578642 12.739504 4.0000 9.0122
23 1 Be 4 2.578898 5.140593 7.648480 4.0000 9.0122
24 1 Be 4 5.139102 7.713017 2.539396 4.0000 9.0122
25 2 Si 14 0.006916 -0.004012 5.102819 4.0000 28.0855
26 2 Si 14 2.564319 2.562737 -0.005097 4.0000 28.0855
27 2 Si 14 5.142151 5.147282 -5.091893 4.0000 28.0855
28 2 Si 14 2.576389 -2.562305 10.194481 4.0000 28.0855
29 2 Si 14 5.144315 0.006868 5.101897 4.0000 28.0855
30 2 Si 14 7.718622 2.570568 0.000381 4.0000 28.0855
31 2 Si 14 5.130131 10.274092 -5.098227 4.0000 28.0855
32 2 Si 14 -0.009367 5.135767 5.095809 4.0000 28.0855
33 2 Si 14 2.562575 7.708263 -0.007144 4.0000 28.0855
34 2 Si 14 0.008067 -0.003249 15.295376 4.0000 28.0855
35 2 Si 14 2.566670 2.561669 10.188205 4.0000 28.0855
36 2 Si 14 5.145660 5.131962 5.094366 4.0000 28.0855
37 2 Si 14 2.576840 0.002731 2.554694 4.0000 28.0855
38 2 Si 14 5.132469 2.562456 -2.550706 4.0000 28.0855
39 2 Si 14 7.712762 5.148141 -7.643823 4.0000 28.0855
40 2 Si 14 5.145470 -2.561977 7.646696 4.0000 28.0855
41 2 Si 14 7.709812 -0.009685 2.546189 4.0000 28.0855
42 2 Si 14 10.280080 2.560677 -2.544199 4.0000 28.0855
43 2 Si 14 0.003413 2.561419 7.649919 4.0000 28.0855
44 2 Si 14 2.574152 5.135543 2.540275 4.0000 28.0855
45 2 Si 14 5.133757 7.707269 -2.556728 4.0000 28.0855
46 2 Si 14 2.559873 -0.001872 12.743660 4.0000 28.0855
47 2 Si 14 5.133669 2.574976 7.638820 4.0000 28.0855
48 2 Si 14 7.699476 5.136100 2.545923 4.0000 28.0855
49 3 P 15 -1.275685 1.364389 3.826009 0.0000 30.9738
50 4 P 15 1.280299 3.926156 -1.267078 5.0000 30.9738
51 4 P 15 3.852023 6.496616 -6.379641 5.0000 30.9738
52 4 P 15 1.291394 -1.209519 8.912181 5.0000 30.9738
53 4 P 15 3.856983 1.369053 3.816037 5.0000 30.9738
54 4 P 15 6.422023 3.924090 -1.267820 5.0000 30.9738
55 4 P 15 -3.845024 3.927952 8.918946 5.0000 30.9738
56 4 P 15 -1.286582 6.506595 3.830778 5.0000 30.9738
57 4 P 15 1.281760 9.077512 -1.267560 5.0000 30.9738
58 4 P 15 -1.275909 1.357463 14.015363 5.0000 30.9738
59 4 P 15 1.285965 3.921708 8.918146 5.0000 30.9738
60 4 P 15 3.855998 6.497780 3.813329 5.0000 30.9738
61 4 P 15 1.366695 1.287878 6.379282 5.0000 30.9738
62 4 P 15 3.930445 3.861227 1.267039 5.0000 30.9738
63 4 P 15 6.499258 6.433681 -3.821673 5.0000 30.9738
64 4 P 15 3.929111 -1.281153 11.476822 5.0000 30.9738
65 4 P 15 6.501591 1.282987 6.380843 5.0000 30.9738
66 4 P 15 9.062475 3.860035 1.274763 5.0000 30.9738
67 4 P 15 -1.199558 3.860094 11.466161 5.0000 30.9738
68 4 P 15 1.358939 6.433387 6.371830 5.0000 30.9738
69 4 P 15 3.938869 8.998028 1.279267 5.0000 30.9738
70 4 P 15 1.360183 1.280233 16.555922 5.0000 30.9738
71 4 P 15 3.937886 3.853383 11.460147 5.0000 30.9738
72 4 P 15 6.501623 6.425052 6.361096 5.0000 30.9738
73 4 P 15 1.214483 1.291995 1.273914 5.0000 30.9738
74 4 P 15 3.774539 3.851117 -3.831716 5.0000 30.9738
75 4 P 15 6.339420 6.429999 -8.916257 5.0000 30.9738
76 4 P 15 3.773555 -1.277275 6.365455 5.0000 30.9738
77 4 P 15 6.347506 1.280333 1.283123 5.0000 30.9738
78 4 P 15 8.915666 3.855037 -3.812651 5.0000 30.9738
79 4 P 15 -1.360728 3.844440 6.370399 5.0000 30.9738
80 4 P 15 1.212176 6.426826 1.265826 5.0000 30.9738
81 4 P 15 3.772986 9.002553 -3.822171 5.0000 30.9738
82 4 P 15 1.202917 1.276342 11.465148 5.0000 30.9738
83 4 P 15 3.769342 3.853860 6.364755 5.0000 30.9738
84 4 P 15 6.356019 6.420525 1.275418 5.0000 30.9738
85 4 P 15 3.850622 1.215245 -1.279417 5.0000 30.9738
86 4 P 15 6.416771 3.772413 -6.376210 5.0000 30.9738
87 4 P 15 8.997138 6.351028 -11.459607 5.0000 30.9738
88 4 P 15 6.418401 -1.369123 3.826963 5.0000 30.9738
89 4 P 15 8.987481 1.205316 -1.266510 5.0000 30.9738
90 4 P 15 11.560180 3.767951 -6.368228 5.0000 30.9738
91 4 P 15 1.289241 3.768603 3.825344 5.0000 30.9738
92 4 P 15 3.863740 6.346787 -1.270793 5.0000 30.9738
93 4 P 15 6.429909 8.914189 -6.363292 5.0000 30.9738
94 4 P 15 3.848978 1.199990 8.915697 5.0000 30.9738
95 4 P 15 6.417950 3.769273 3.824328 5.0000 30.9738
96 4 P 15 8.996492 6.352167 -1.266409 5.0000 30.9738
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 200
max_scf_history: 0
max_diis: 15
--------------------------------------------------------
eps_scf: 1.00E-06
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
added MOs 100 100
--------------------------------------------------------
Mixing method: DIRECT_P_MIXING
--------------------------------------------------------
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 256 processors
PW_GRID| Real space group dimensions 16 16
PW_GRID| the grid is blocked: YES
PW_GRID| Cutoff [a.u.] 375.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -105 104 Points: 210
PW_GRID| Bounds 2 -105 104 Points: 210
PW_GRID| Bounds 3 -157 157 Points: 315
PW_GRID| Volume element (a.u.^3) 0.7847E-03 Volume (a.u.^3) 10900.6920
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 54263.7 58800 51870
PW_GRID| G-Rays 258.4 280 247
PW_GRID| Real Space Points 54263.7 58800 51870
PW_GRID| Information for grid number 2
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 256 processors
PW_GRID| Real space group dimensions 16 16
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 125.0
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 -90 89 Points: 180
PW_GRID| Volume element (a.u.^3) 0.4206E-02 Volume (a.u.^3) 10900.6920
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 10125.0 33600 0
PW_GRID| G-Rays 84.4 280 0
PW_GRID| Real Space Points 10125.0 11520 8820
PW_GRID| Information for grid number 3
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 256 processors
PW_GRID| Real space group dimensions 16 16
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 41.7
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -35 34 Points: 70
PW_GRID| Bounds 2 -35 34 Points: 70
PW_GRID| Bounds 3 -52 52 Points: 105
PW_GRID| Volume element (a.u.^3) 0.2119E-01 Volume (a.u.^3) 10900.6920
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 2009.8 18200 0
PW_GRID| G-Rays 28.7 260 0
PW_GRID| Real Space Points 2009.8 2625 1680
PW_GRID| Information for grid number 4
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 256 processors
PW_GRID| Real space group dimensions 16 16
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 13.9
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 -30 29 Points: 60
PW_GRID| Volume element (a.u.^3) 0.1135 Volume (a.u.^3) 10900.6920
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 375.0 10400 0
PW_GRID| G-Rays 9.4 260 0
PW_GRID| Real Space Points 375.0 540 240
PW_GRID| Information for grid number 5
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 256 processors
PW_GRID| Real space group dimensions 16 16
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 4.6
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 -17 17 Points: 35
PW_GRID| Volume element (a.u.^3) 0.5407 Volume (a.u.^3) 10900.6920
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 78.8 5184 0
PW_GRID| G-Rays 3.3 216 0
PW_GRID| Real Space Points 78.8 140 35
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -105 104 Points: 210
RS_GRID| Bounds 2 -105 104 Points: 210
RS_GRID| Bounds 3 -157 157 Points: 315
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
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 -90 89 Points: 180
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -35 34 Points: 70
RS_GRID| Bounds 2 -35 34 Points: 70
RS_GRID| Bounds 3 -52 52 Points: 105
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 -30 29 Points: 60
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 5
RS_GRID| Bounds 1 -12 11 Points: 24
RS_GRID| Bounds 2 -12 11 Points: 24
RS_GRID| Bounds 3 -17 17 Points: 35
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
Spin 1
Number of electrons: 212
Number of occupied orbitals: 212
Number of molecular orbitals: 312
Spin 2
Number of electrons: 212
Number of occupied orbitals: 212
Number of molecular orbitals: 312
Number of orbital functions: 1104
Number of independent orbital functions: 1104
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: Be_1
Electronic structure
Total number of core electrons 0.00
Total number of valence electrons 4.00
Total number of electrons 4.00
Multiplicity not specified
S 2.00 2.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.183195E-01 -14.334377343247
2 0.201106E-02 -14.334489582168
3 0.203741E-03 -14.334491800521
4 0.375423E-06 -14.334491826287
Energy components [Hartree] Total Energy :: -14.334491826287
Band Energy :: -8.010437660332
Kinetic Energy :: 12.886189816147
Potential Energy :: -27.220681642434
Virial (-V/T) :: 2.112391795465
Core Energy :: -18.955032449930
XC Energy :: -2.486939367632
Coulomb Energy :: 7.107479991275
Total Pseudopotential Energy :: -31.868918258813
Local Pseudopotential Energy :: -31.868918258813
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.276959927358
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -3.822204 -104.007452
2 0 2.000 -0.183015 -4.980096
Total Electron Density at R=0: 13.785126
Guess for atomic kind: Si_1
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 0.526541E-01 -3.659692963728
2 0.125823E-01 -3.661785675622
3 0.408986E-04 -3.661911567360
4 0.675570E-07 -3.661911568709
Energy components [Hartree] Total Energy :: -3.661911568709
Band Energy :: -0.941881516273
Kinetic Energy :: 1.409736465412
Potential Energy :: -5.071648034121
Virial (-V/T) :: 3.597585902439
Core Energy :: -5.690149137281
XC Energy :: -0.992569238249
Coulomb Energy :: 3.020806806821
Total Pseudopotential Energy :: -7.143143335066
Local Pseudopotential Energy :: -8.006124475851
Nonlocal Pseudopotential Energy :: 0.862981140786
Confinement :: 0.432577323720
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.357276 -9.721984
1 1 2.000 -0.113664 -3.092965
Total Electron Density at R=0: 0.000026
Guess for atomic kind: P_2
Electronic structure
Total number of core electrons 0.00
Total number of valence electrons 0.00
Total number of electrons 0.00
Multiplicity not specified
S
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.00000 0.000000000000
Energy components [Hartree] Total Energy :: 0.000000000000
Band Energy :: 0.000000000000
Kinetic Energy :: 0.000000000000
Potential Energy :: 0.000000000000
Core Energy :: 0.000000000000
Coulomb Energy :: 0.000000000000
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
Total Electron Density at R=0: 0.000000
Guess for atomic kind: P_1
Electronic structure
Total number of core electrons 10.00
Total number of valence electrons 5.00
Total number of electrons 15.00
Multiplicity not specified
S [ 2.00 2.00] 2.00
P [ 6.00] 3.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.547888E-01 -6.294695823861
2 0.241494E-01 -6.295812198826
3 0.208730E-04 -6.296090822066
4 0.128813E-06 -6.296090822346
Energy components [Hartree] Total Energy :: -6.296090822346
Band Energy :: -1.502103753359
Kinetic Energy :: 2.374336065496
Potential Energy :: -8.670426887841
Virial (-V/T) :: 3.651726903298
Core Energy :: -10.074985295227
XC Energy :: -1.459709571065
Coulomb Energy :: 5.238604043946
Total Pseudopotential Energy :: -12.509466749413
Local Pseudopotential Energy :: -13.863688866284
Nonlocal Pseudopotential Energy :: 1.354222116871
Confinement :: 0.601453886900
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.487225 -13.258062
1 1 3.000 -0.175885 -4.786066
Total Electron Density at R=0: 0.000062
Spin 1
Re-scaling the density matrix to get the right number of electrons for spin 1
# Electrons Trace(P) Scaling factor
212 213.500 0.993
Spin 2
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
212 213.500 0.993
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 P_Mix/Diag. 0.50E-01 18.1 0.80844906 -764.0597257404 -7.64E+02
2 P_Mix/Diag. 0.50E-01 33.5 0.76770547 -763.7838154829 2.76E-01
3 P_Mix/Diag. 0.50E-01 33.5 0.73197212 -763.5180750668 2.66E-01
4 P_Mix/Diag. 0.50E-01 33.5 0.69719719 -763.2606382844 2.57E-01
5 P_Mix/Diag. 0.50E-01 33.5 0.66381293 -763.0122035005 2.48E-01
6 P_Mix/Diag. 0.50E-01 33.5 0.63184505 -762.7738950595 2.38E-01
7 P_Mix/Diag. 0.50E-01 33.4 0.60127891 -762.5457225767 2.28E-01
8 P_Mix/Diag. 0.50E-01 33.6 0.57208398 -762.3275591349 2.18E-01
9 P_Mix/Diag. 0.50E-01 33.5 0.54422134 -762.1191944284 2.08E-01
10 P_Mix/Diag. 0.50E-01 33.5 0.51764733 -761.9203625746 1.99E-01
11 P_Mix/Diag. 0.50E-01 33.6 0.49238987 -761.7307612071 1.90E-01
12 P_Mix/Diag. 0.50E-01 33.5 0.46835045 -761.5500652371 1.81E-01
13 P_Mix/Diag. 0.50E-01 33.6 0.44544026 -761.3779368790 1.72E-01
14 P_Mix/Diag. 0.50E-01 33.5 0.42361370 -761.2140329614 1.64E-01
15 P_Mix/Diag. 0.50E-01 33.6 0.40282573 -761.0580102372 1.56E-01
16 P_Mix/Diag. 0.50E-01 33.5 0.38303207 -760.9095292110 1.48E-01
17 P_Mix/Diag. 0.50E-01 33.6 0.36418944 -760.7682568672 1.41E-01
18 P_Mix/Diag. 0.50E-01 33.5 0.34625568 -760.6338685767 1.34E-01
19 P_Mix/Diag. 0.50E-01 33.6 0.32918993 -760.5060493957 1.28E-01
20 P_Mix/Diag. 0.50E-01 33.6 0.31295263 -760.3844949090 1.22E-01
21 P_Mix/Diag. 0.50E-01 33.5 0.29750560 -760.2689117366 1.16E-01
22 P_Mix/Diag. 0.50E-01 33.6 0.28281210 -760.1590177898 1.10E-01
23 P_Mix/Diag. 0.50E-01 33.6 0.26883679 -760.0545423419 1.04E-01
24 P_Mix/Diag. 0.50E-01 33.6 0.25554575 -759.9552259634 9.93E-02
25 P_Mix/Diag. 0.50E-01 33.5 0.24290647 -759.8608203575 9.44E-02
26 P_Mix/Diag. 0.50E-01 33.5 0.23088782 -759.7710881247 8.97E-02
27 P_Mix/Diag. 0.50E-01 33.5 0.21946001 -759.6858024765 8.53E-02
28 P_Mix/Diag. 0.50E-01 33.5 0.20859458 -759.6047469152 8.11E-02
29 P_Mix/Diag. 0.50E-01 33.5 0.19826434 -759.5277148904 7.70E-02
30 P_Mix/Diag. 0.50E-01 33.5 0.18844333 -759.4545094423 7.32E-02
31 P_Mix/Diag. 0.50E-01 33.6 0.17910679 -759.3849428380 6.96E-02
32 P_Mix/Diag. 0.50E-01 33.6 0.17023111 -759.3188362064 6.61E-02
33 P_Mix/Diag. 0.50E-01 33.5 0.16179377 -759.2560191749 6.28E-02
34 P_Mix/Diag. 0.50E-01 33.5 0.15377332 -759.1963295117 5.97E-02
35 P_Mix/Diag. 0.50E-01 33.6 0.14614935 -759.1396127745 5.67E-02
36 P_Mix/Diag. 0.50E-01 33.5 0.13890239 -759.0857219687 5.39E-02
37 P_Mix/Diag. 0.50E-01 33.5 0.13201393 -759.0345172146 5.12E-02
38 P_Mix/Diag. 0.50E-01 33.5 0.12546632 -758.9858654261 4.87E-02
39 P_Mix/Diag. 0.50E-01 33.5 0.11924279 -758.9396399991 4.62E-02
40 P_Mix/Diag. 0.50E-01 33.6 0.11332737 -758.8957205124 4.39E-02
41 P_Mix/Diag. 0.50E-01 33.5 0.10770488 -758.8539924395 4.17E-02
42 P_Mix/Diag. 0.50E-01 33.6 0.10236086 -758.8143468713 3.96E-02
43 P_Mix/Diag. 0.50E-01 33.5 0.09728157 -758.7766802507 3.77E-02
44 DIIS/Diag. 0.35E-04 33.8 0.09303809 -758.7408941185 3.58E-02
45 DIIS/Diag. 0.32E-04 33.3 0.00000215 -758.0606581050 6.80E-01
46 DIIS/Diag. 0.33E-04 33.5 0.00000262 -758.0606580945 1.05E-08
47 DIIS/Diag. 0.32E-04 33.5 0.00000652 -758.0606581065 -1.20E-08
48 DIIS/Diag. 0.31E-04 33.5 0.00063312 -758.0606581022 4.30E-09
49 DIIS/Diag. 0.44E-03 33.7 0.00008963 -758.0605993325 5.88E-05
50 DIIS/Diag. 0.37E-03 33.6 0.00016068 -758.0606146641 -1.53E-05
51 DIIS/Diag. 0.27E-03 33.6 0.00031383 -758.0606357954 -2.11E-05
52 DIIS/Diag. 0.92E-04 33.6 0.00001189 -758.0606563264 -2.05E-05
53 DIIS/Diag. 0.86E-04 33.5 0.00002174 -758.0606566718 -3.45E-07
54 DIIS/Diag. 0.70E-04 33.6 0.00077702 -758.0606571865 -5.15E-07
55 DIIS/Diag. 0.26E-03 33.6 0.00010810 -758.0606327752 2.44E-05
56 DIIS/Diag. 0.26E-03 33.6 0.00000507 -758.0606279358 4.84E-06
57 DIIS/Diag. 0.26E-03 33.5 0.00039830 -758.0606282923 -3.56E-07
58 DIIS/Diag. 0.14E-03 33.5 0.00031484 -758.0606492289 -2.09E-05
59 DIIS/Diag. 0.26E-04 33.6 0.00004966 -758.0606579879 -8.76E-06
60 DIIS/Diag. 0.13E-06 33.6 0.00000021 -758.0606582503 -2.62E-07
*** SCF run converged in 60 steps ***
Electronic density on regular grids: -424.0000000000 -0.0000000000
Core density on regular grids: 427.0000000000 -0.0000000000
Total charge density on r-space grids: 3.0000000000
Total charge density g-space grids: 3.0000000000
Overlap energy of the core charge distribution: 0.00000000155627
Self energy of the core charge distribution: -1350.33808393801428
Core Hamiltonian energy: 227.78765120532694
Hartree energy: 540.07742039053926
Exchange-correlation energy: -175.58445522679136
Electronic entropic energy: -0.00319067877236
Fermi energy: 0.18542342564770
Total energy: -758.06065825034943
Calculate PDOS at iteration step 0
Reached convergence in 1 iterations
Compute 792 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Calculate PDOS at iteration step 0
Reached convergence in 1 iterations
Compute 792 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Integrated absolute spin density : 0.0000000000
WARNING: S**2 computation does not yet treat fractional occupied orbitals
The sum of alpha and beta density is written in cube file format to the file:
Defect-GGA-FW-2-ELECTRON_DENSITY-1_0.cube
The spin density is written in cube file format to the file:
Defect-GGA-FW-2-SPIN_DENSITY-1_0.cube
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Be 1 1.814155 1.814155 0.371690 0.000000
2 Be 1 1.816817 1.816817 0.366365 0.000000
3 Be 1 1.815499 1.815499 0.369002 0.000000
4 Be 1 1.814463 1.814463 0.371075 0.000000
5 Be 1 1.812726 1.812726 0.374549 -0.000000
6 Be 1 1.813370 1.813370 0.373259 0.000000
7 Be 1 1.791097 1.791097 0.417805 0.000000
8 Be 1 1.814262 1.814262 0.371477 -0.000000
9 Be 1 1.812811 1.812811 0.374378 0.000000
10 Be 1 1.815304 1.815304 0.369391 0.000000
11 Be 1 1.815863 1.815863 0.368274 -0.000000
12 Be 1 1.815238 1.815238 0.369524 0.000000
13 Be 1 1.786841 1.786841 0.426317 -0.000000
14 Be 1 1.812483 1.812483 0.375034 0.000000
15 Be 1 1.814069 1.814069 0.371861 0.000000
16 Be 1 1.817082 1.817082 0.365837 0.000000
17 Be 1 1.815497 1.815497 0.369006 -0.000000
18 Be 1 1.812373 1.812373 0.375253 -0.000000
19 Be 1 1.813953 1.813953 0.372094 0.000000
20 Be 1 1.813875 1.813875 0.372250 0.000000
21 Be 1 1.812584 1.812584 0.374832 0.000000
22 Be 1 1.813930 1.813930 0.372140 -0.000000
23 Be 1 1.812204 1.812204 0.375592 0.000000
24 Be 1 1.814124 1.814124 0.371751 0.000000
25 Si 2 1.954145 1.954145 0.091711 -0.000000
26 Si 2 1.966671 1.966671 0.066658 -0.000000
27 Si 2 1.963400 1.963400 0.073200 0.000000
28 Si 2 1.964084 1.964084 0.071831 0.000000
29 Si 2 1.963600 1.963600 0.072800 0.000000
30 Si 2 1.966035 1.966035 0.067930 -0.000000
31 Si 2 1.964644 1.964644 0.070713 -0.000000
32 Si 2 1.964451 1.964451 0.071098 0.000000
33 Si 2 1.963762 1.963762 0.072477 0.000000
34 Si 2 1.969800 1.969800 0.060399 -0.000000
35 Si 2 1.964224 1.964224 0.071552 0.000000
36 Si 2 1.964274 1.964274 0.071452 0.000000
37 Si 2 1.964434 1.964434 0.071133 -0.000000
38 Si 2 1.965741 1.965741 0.068517 0.000000
39 Si 2 1.962731 1.962731 0.074538 0.000000
40 Si 2 1.962598 1.962598 0.074805 0.000000
41 Si 2 1.964438 1.964438 0.071123 0.000000
42 Si 2 1.954519 1.954519 0.090962 0.000000
43 Si 2 1.966873 1.966873 0.066255 -0.000000
44 Si 2 1.966185 1.966185 0.067631 -0.000000
45 Si 2 1.964727 1.964727 0.070547 0.000000
46 Si 2 1.965951 1.965951 0.068099 -0.000000
47 Si 2 1.962833 1.962833 0.074334 0.000000
48 Si 2 1.965093 1.965093 0.069814 -0.000000
49 P 3 0.073725 0.073725 -0.147451 0.000000
50 P 4 2.578908 2.578908 -0.157817 -0.000000
51 P 4 2.580168 2.580168 -0.160335 -0.000000
52 P 4 2.578245 2.578245 -0.156489 -0.000000
53 P 4 2.579314 2.579314 -0.158627 -0.000000
54 P 4 2.580216 2.580216 -0.160433 -0.000000
55 P 4 2.580741 2.580741 -0.161482 -0.000000
56 P 4 2.578563 2.578563 -0.157126 -0.000000
57 P 4 2.579999 2.579999 -0.159998 -0.000000
58 P 4 2.578966 2.578966 -0.157932 -0.000000
59 P 4 2.579497 2.579497 -0.158994 -0.000000
60 P 4 2.579164 2.579164 -0.158327 -0.000000
61 P 4 2.577232 2.577232 -0.154464 -0.000000
62 P 4 2.578620 2.578620 -0.157240 -0.000000
63 P 4 2.580401 2.580401 -0.160802 -0.000000
64 P 4 2.587591 2.587591 -0.175183 0.000000
65 P 4 2.580080 2.580080 -0.160160 -0.000000
66 P 4 2.590024 2.590024 -0.180048 -0.000000
67 P 4 2.581695 2.581695 -0.163391 -0.000000
68 P 4 2.580427 2.580427 -0.160853 -0.000000
69 P 4 2.580506 2.580506 -0.161012 -0.000000
70 P 4 2.578982 2.578982 -0.157964 -0.000000
71 P 4 2.580293 2.580293 -0.160586 -0.000000
72 P 4 2.582896 2.582896 -0.165791 -0.000000
73 P 4 2.590341 2.590341 -0.180681 0.000000
74 P 4 2.579480 2.579480 -0.158959 -0.000000
75 P 4 2.582857 2.582857 -0.165714 -0.000000
76 P 4 2.579302 2.579302 -0.158605 -0.000000
77 P 4 2.580760 2.580760 -0.161519 -0.000000
78 P 4 2.578524 2.578524 -0.157048 -0.000000
79 P 4 2.587027 2.587027 -0.174054 -0.000000
80 P 4 2.579479 2.579479 -0.158959 -0.000000
81 P 4 2.579798 2.579798 -0.159595 -0.000000
82 P 4 2.579176 2.579176 -0.158352 -0.000000
83 P 4 2.579589 2.579589 -0.159178 -0.000000
84 P 4 2.578151 2.578151 -0.156302 -0.000000
85 P 4 2.580320 2.580320 -0.160639 0.000000
86 P 4 2.579383 2.579383 -0.158765 -0.000000
87 P 4 2.579431 2.579431 -0.158861 -0.000000
88 P 4 2.579994 2.579994 -0.159989 -0.000000
89 P 4 2.579886 2.579886 -0.159772 -0.000000
90 P 4 2.580748 2.580748 -0.161496 -0.000000
91 P 4 2.588180 2.588180 -0.176361 -0.000000
92 P 4 2.579794 2.579794 -0.159588 -0.000000
93 P 4 2.580439 2.580439 -0.160878 -0.000000
94 P 4 2.580048 2.580048 -0.160097 -0.000000
95 P 4 2.578903 2.578903 -0.157806 -0.000000
96 P 4 2.586305 2.586305 -0.172611 0.000000
# Total charge and spin 212.000000 212.000000 3.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Be 1 4.000 1.988 1.988 -0.000 0.025
2 Be 1 4.000 1.990 1.990 0.000 0.020
3 Be 1 4.000 1.989 1.989 -0.000 0.022
4 Be 1 4.000 1.986 1.986 0.000 0.028
5 Be 1 4.000 1.986 1.986 -0.000 0.028
6 Be 1 4.000 1.984 1.984 0.000 0.032
7 Be 1 4.000 1.931 1.931 0.000 0.138
8 Be 1 4.000 1.986 1.986 -0.000 0.028
9 Be 1 4.000 1.986 1.986 -0.000 0.028
10 Be 1 4.000 1.989 1.989 -0.000 0.022
11 Be 1 4.000 1.989 1.989 -0.000 0.022
12 Be 1 4.000 1.988 1.988 -0.000 0.024
13 Be 1 4.000 1.929 1.929 -0.000 0.142
14 Be 1 4.000 1.986 1.986 0.000 0.029
15 Be 1 4.000 1.987 1.987 0.000 0.025
16 Be 1 4.000 1.989 1.989 -0.000 0.023
17 Be 1 4.000 1.988 1.988 -0.000 0.023
18 Be 1 4.000 1.986 1.986 -0.000 0.028
19 Be 1 4.000 1.986 1.986 0.000 0.028
20 Be 1 4.000 1.988 1.988 0.000 0.025
21 Be 1 4.000 1.986 1.986 -0.000 0.028
22 Be 1 4.000 1.988 1.988 -0.000 0.024
23 Be 1 4.000 1.985 1.985 -0.000 0.031
24 Be 1 4.000 1.987 1.987 -0.000 0.026
25 Si 2 4.000 1.929 1.929 -0.000 0.142
26 Si 2 4.000 1.871 1.871 -0.000 0.257
27 Si 2 4.000 1.874 1.874 0.000 0.253
28 Si 2 4.000 1.874 1.874 0.000 0.251
29 Si 2 4.000 1.873 1.873 0.000 0.254
30 Si 2 4.000 1.874 1.874 -0.000 0.253
31 Si 2 4.000 1.874 1.874 -0.000 0.253
32 Si 2 4.000 1.875 1.875 0.000 0.250
33 Si 2 4.000 1.873 1.873 0.000 0.254
34 Si 2 4.000 1.873 1.873 -0.000 0.254
35 Si 2 4.000 1.874 1.874 0.000 0.253
36 Si 2 4.000 1.873 1.873 0.000 0.255
37 Si 2 4.000 1.874 1.874 -0.000 0.252
38 Si 2 4.000 1.873 1.873 0.000 0.253
39 Si 2 4.000 1.873 1.873 0.000 0.254
40 Si 2 4.000 1.874 1.874 0.000 0.252
41 Si 2 4.000 1.874 1.874 -0.000 0.253
42 Si 2 4.000 1.931 1.931 0.000 0.138
43 Si 2 4.000 1.874 1.874 -0.000 0.252
44 Si 2 4.000 1.873 1.873 -0.000 0.255
45 Si 2 4.000 1.873 1.873 0.000 0.253
46 Si 2 4.000 1.875 1.875 -0.000 0.249
47 Si 2 4.000 1.873 1.873 0.000 0.253
48 Si 2 4.000 1.872 1.872 -0.000 0.257
49 P 3 0.000 0.000 0.000 0.000 0.000
50 P 4 5.000 2.540 2.540 -0.000 -0.081
51 P 4 5.000 2.540 2.540 -0.000 -0.081
52 P 4 5.000 2.539 2.539 -0.000 -0.077
53 P 4 5.000 2.537 2.537 -0.000 -0.075
54 P 4 5.000 2.540 2.540 -0.000 -0.079
55 P 4 5.000 2.540 2.540 -0.000 -0.081
56 P 4 5.000 2.538 2.538 -0.000 -0.075
57 P 4 5.000 2.536 2.536 -0.000 -0.071
58 P 4 5.000 2.539 2.539 -0.000 -0.079
59 P 4 5.000 2.541 2.541 -0.000 -0.083
60 P 4 5.000 2.539 2.539 -0.000 -0.079
61 P 4 5.000 2.534 2.534 -0.000 -0.069
62 P 4 5.000 2.542 2.542 -0.000 -0.083
63 P 4 5.000 2.537 2.537 -0.000 -0.075
64 P 4 5.000 2.543 2.543 -0.000 -0.085
65 P 4 5.000 2.537 2.537 -0.000 -0.074
66 P 4 5.000 2.544 2.544 -0.000 -0.088
67 P 4 5.000 2.540 2.540 -0.000 -0.079
68 P 4 5.000 2.541 2.541 -0.000 -0.083
69 P 4 5.000 2.537 2.537 -0.000 -0.075
70 P 4 5.000 2.542 2.542 -0.000 -0.083
71 P 4 5.000 2.537 2.537 -0.000 -0.073
72 P 4 5.000 2.537 2.537 -0.000 -0.075
73 P 4 5.000 2.545 2.545 0.000 -0.090
74 P 4 5.000 2.539 2.539 -0.000 -0.078
75 P 4 5.000 2.538 2.538 -0.000 -0.077
76 P 4 5.000 2.540 2.540 -0.000 -0.079
77 P 4 5.000 2.540 2.540 -0.000 -0.080
78 P 4 5.000 2.536 2.536 -0.000 -0.072
79 P 4 5.000 2.544 2.544 -0.000 -0.088
80 P 4 5.000 2.539 2.539 -0.000 -0.078
81 P 4 5.000 2.540 2.540 -0.000 -0.080
82 P 4 5.000 2.539 2.539 -0.000 -0.077
83 P 4 5.000 2.538 2.538 -0.000 -0.077
84 P 4 5.000 2.541 2.541 -0.000 -0.082
85 P 4 5.000 2.539 2.539 0.000 -0.078
86 P 4 5.000 2.537 2.537 -0.000 -0.074
87 P 4 5.000 2.537 2.537 -0.000 -0.074
88 P 4 5.000 2.538 2.538 -0.000 -0.076
89 P 4 5.000 2.535 2.535 -0.000 -0.070
90 P 4 5.000 2.540 2.540 -0.000 -0.080
91 P 4 5.000 2.542 2.542 -0.000 -0.083
92 P 4 5.000 2.541 2.541 -0.000 -0.081
93 P 4 5.000 2.541 2.541 -0.000 -0.082
94 P 4 5.000 2.537 2.537 -0.000 -0.075
95 P 4 5.000 2.539 2.539 -0.000 -0.077
96 P 4 5.000 2.544 2.544 -0.000 -0.089
Total Charge 3.000
!-----------------------------------------------------------------------------!
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-3.49912861 -3.49828518 -3.46047522 -3.45998507
-3.45930661 -3.45923359 -3.45851491 -3.45823959
-3.45806655 -3.45782464 -3.45778023 -3.45757441
-3.45755343 -3.45736012 -3.45719075 -3.45696887
-3.45690333 -3.45681457 -3.45664815 -3.45656971
-3.45644590 -3.45628943 -3.45626948 -3.45575282
-0.29270696 -0.26538327 -0.26524691 -0.26488170
-0.26353001 -0.26210501 -0.26028754 -0.25840614
-0.25630803 -0.24818700 -0.24814969 -0.24750695
-0.24367414 -0.23246484 -0.23198850 -0.23105133
-0.22570400 -0.21679719 -0.21617492 -0.21599748
-0.21427087 -0.20937865 -0.20681403 -0.19795015
-0.19712336 -0.19691911 -0.19569988 -0.19402720
-0.19394158 -0.19337970 -0.19131869 -0.19004208
-0.18878235 -0.18698196 -0.18637697 -0.18618663
-0.18441149 -0.18283014 -0.18238943 -0.18227862
-0.18110292 -0.18076130 -0.18003349 -0.17956869
-0.17344225 -0.17177244 -0.17096797 -0.11284585
-0.09168785 -0.08866879 -0.08194967 -0.07765818
-0.07729178 -0.07689057 -0.07659930 -0.07644855
-0.07544301 -0.06960284 -0.06068575 -0.05909122
-0.05117817 -0.04731964 -0.04690031 -0.04305180
-0.03532390 -0.03480643 -0.03304537 -0.03296380
-0.03087101 -0.01299027 -0.00822601 -0.00239819
-0.00202634 0.00180181 0.00446919 0.00513347
0.00563961 0.00719831 0.00841054 0.01649704
0.01688720 0.01793112 0.01862059 0.02294920
0.02394855 0.02573108 0.03067347 0.03356434
0.03489156 0.03498255 0.03534537 0.03567957
0.03627975 0.03640502 0.03682896 0.03724449
0.03756069 0.03812599 0.04085745 0.04357433
0.04739541 0.04922910 0.05047026 0.05211416
0.05228141 0.05286665 0.05375317 0.05510562
0.05521802 0.05617525 0.05693066 0.05816902
0.06006216 0.06015375 0.06435364 0.06475453
0.06525809 0.07185492 0.07739730 0.07794251
0.07857354 0.07911657 0.08005777 0.08071088
0.08153252 0.08286885 0.08370272 0.08470499
0.08663492 0.08734044 0.08752805 0.08852903
0.08937254 0.08951582 0.09005154 0.09117456
0.09230257 0.09596668 0.09693821 0.09773767
0.10015534 0.10230072 0.10330472 0.10521095
0.10614057 0.10718553 0.10758871 0.11140358
0.11233427 0.11343601 0.11461301 0.11518052
0.11737642 0.11809667 0.11967267 0.12076395
0.12117896 0.12282531 0.12350066 0.12360709
0.12491116 0.12597712 0.12792003 0.12900469
0.13068541 0.13114041 0.13125294 0.13535514
0.13788770 0.13810612 0.14151038 0.14466622
0.14529048 0.14573624 0.14584447 0.14727041
0.14888109 0.15420930 0.15617167 0.15783750
0.15979306 0.16238995 0.16616304 0.16822137
0.17124311 0.17158435 0.18337386 0.18488999
0.18554957
Fermi Energy [eV] : 5.045628
Eigenvalues of the occupied subspace spin 2
---------------------------------------------
-3.49912861 -3.49828518 -3.46047522 -3.45998507
-3.45930661 -3.45923359 -3.45851491 -3.45823959
-3.45806655 -3.45782464 -3.45778023 -3.45757441
-3.45755343 -3.45736012 -3.45719075 -3.45696887
-3.45690333 -3.45681457 -3.45664815 -3.45656971
-3.45644590 -3.45628943 -3.45626948 -3.45575282
-0.29270696 -0.26538327 -0.26524691 -0.26488170
-0.26353001 -0.26210501 -0.26028754 -0.25840614
-0.25630803 -0.24818700 -0.24814969 -0.24750695
-0.24367414 -0.23246484 -0.23198850 -0.23105133
-0.22570400 -0.21679719 -0.21617492 -0.21599748
-0.21427087 -0.20937865 -0.20681403 -0.19795015
-0.19712336 -0.19691911 -0.19569988 -0.19402720
-0.19394158 -0.19337970 -0.19131869 -0.19004208
-0.18878235 -0.18698196 -0.18637697 -0.18618663
-0.18441149 -0.18283014 -0.18238943 -0.18227862
-0.18110292 -0.18076130 -0.18003349 -0.17956869
-0.17344225 -0.17177244 -0.17096797 -0.11284585
-0.09168785 -0.08866879 -0.08194967 -0.07765818
-0.07729178 -0.07689057 -0.07659930 -0.07644855
-0.07544301 -0.06960284 -0.06068575 -0.05909122
-0.05117817 -0.04731964 -0.04690031 -0.04305180
-0.03532390 -0.03480643 -0.03304537 -0.03296380
-0.03087101 -0.01299027 -0.00822601 -0.00239819
-0.00202634 0.00180181 0.00446919 0.00513347
0.00563961 0.00719831 0.00841054 0.01649704
0.01688720 0.01793112 0.01862059 0.02294920
0.02394855 0.02573108 0.03067347 0.03356434
0.03489156 0.03498255 0.03534537 0.03567957
0.03627975 0.03640502 0.03682896 0.03724449
0.03756069 0.03812599 0.04085745 0.04357433
0.04739541 0.04922910 0.05047026 0.05211416
0.05228141 0.05286665 0.05375317 0.05510562
0.05521802 0.05617525 0.05693066 0.05816902
0.06006216 0.06015375 0.06435364 0.06475453
0.06525809 0.07185492 0.07739730 0.07794251
0.07857354 0.07911657 0.08005777 0.08071088
0.08153252 0.08286885 0.08370272 0.08470499
0.08663492 0.08734044 0.08752805 0.08852903
0.08937254 0.08951582 0.09005154 0.09117456
0.09230257 0.09596668 0.09693821 0.09773767
0.10015534 0.10230072 0.10330472 0.10521095
0.10614057 0.10718553 0.10758871 0.11140358
0.11233427 0.11343601 0.11461301 0.11518052
0.11737642 0.11809667 0.11967267 0.12076395
0.12117896 0.12282531 0.12350066 0.12360709
0.12491116 0.12597712 0.12792003 0.12900469
0.13068541 0.13114041 0.13125294 0.13535514
0.13788770 0.13810612 0.14151038 0.14466622
0.14529048 0.14573624 0.14584447 0.14727041
0.14888109 0.15420930 0.15617167 0.15783750
0.15979306 0.16238995 0.16616304 0.16822137
0.17124311 0.17158435 0.18337386 0.18488999
0.18554957
Fermi Energy [eV] : 5.045628
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
0.22275153 0.23856148 0.25205309 0.25890829
0.26237739 0.26358471 0.26444358 0.26732670
0.27234888 0.27922681 0.28051212 0.28069673
0.28094032 0.28125007 0.28179065 0.28208856
0.28313405 0.28405021 0.28459295 0.28592219
0.28635260 0.28814598 0.29330429 0.29485112
0.29649380 0.30234898 0.30355238 0.30674132
0.30734168 0.30802388 0.30864841 0.30967848
0.31056528 0.31153498 0.31161863 0.31247465
0.31399669 0.31412629 0.31469506 0.31504424
0.31546763 0.31601255 0.31746338 0.31974689
0.31999806 0.32112599 0.32290849 0.32410570
0.32514206 0.32606439 0.32731233 0.33147669
0.33987244 0.34177632 0.34339092 0.34545153
0.34614174 0.34841587 0.34890435 0.34922461
0.35157312 0.35404200 0.35507376 0.35822123
0.35895111 0.36047448 0.36113976 0.36257812
0.36418836 0.36482689 0.36645903 0.36880515
0.36974971 0.37108838 0.37310437 0.37384741
0.37517682 0.37875332 0.38117663 0.38348750
0.38452985 0.38616250 0.38904316 0.38948969
0.39010613 0.39118907 0.39137216 0.39207626
0.39254329 0.39365699 0.39738167 0.39934869
0.40163109 0.40395718 0.40478847 0.40530775
0.40584486 0.40633743 0.40681259
Lowest eigenvalues of the unoccupied subspace spin 2
---------------------------------------------
0.22275153 0.23856148 0.25205309 0.25890829
0.26237739 0.26358471 0.26444358 0.26732670
0.27234888 0.27922681 0.28051212 0.28069673
0.28094032 0.28125007 0.28179065 0.28208856
0.28313405 0.28405021 0.28459295 0.28592219
0.28635260 0.28814598 0.29330429 0.29485112
0.29649380 0.30234898 0.30355238 0.30674132
0.30734168 0.30802388 0.30864841 0.30967848
0.31056528 0.31153498 0.31161863 0.31247465
0.31399669 0.31412629 0.31469506 0.31504424
0.31546763 0.31601255 0.31746338 0.31974689
0.31999806 0.32112599 0.32290849 0.32410570
0.32514206 0.32606439 0.32731233 0.33147669
0.33987244 0.34177632 0.34339092 0.34545153
0.34614174 0.34841587 0.34890435 0.34922461
0.35157312 0.35404200 0.35507376 0.35822123
0.35895111 0.36047448 0.36113976 0.36257812
0.36418836 0.36482689 0.36645903 0.36880515
0.36974971 0.37108838 0.37310437 0.37384741
0.37517682 0.37875332 0.38117663 0.38348750
0.38452985 0.38616250 0.38904316 0.38948969
0.39010613 0.39118907 0.39137216 0.39207626
0.39254329 0.39365699 0.39738167 0.39934869
0.40163109 0.40395718 0.40478847 0.40530775
0.40584486 0.40633743 0.40681259
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -758.060658250349434
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 24 x 56 x 24 129024 100.0% 0.0% 0.0%
flops 24 x 32 x 24 516096 100.0% 0.0% 0.0%
flops 24 x 64 x 24 1179648 100.0% 0.0% 0.0%
flops 24 x 24 x 66 1216512 100.0% 0.0% 0.0%
flops 24 x 24 x 72 1327104 100.0% 0.0% 0.0%
flops 80 x 56 x 80 1433600 100.0% 0.0% 0.0%
flops 7 x 24 x 24 1548288 100.0% 0.0% 0.0%
flops 24 x 56 x 32 1548288 100.0% 0.0% 0.0%
flops 32 x 56 x 24 1548288 100.0% 0.0% 0.0%
flops 66 x 56 x 24 2838528 100.0% 0.0% 0.0%
flops 24 x 56 x 66 2838528 100.0% 0.0% 0.0%
flops 72 x 56 x 24 3096576 100.0% 0.0% 0.0%
flops 24 x 56 x 72 3096576 100.0% 0.0% 0.0%
flops 80 x 56 x 96 3440640 100.0% 0.0% 0.0%
flops 96 x 56 x 80 3440640 100.0% 0.0% 0.0%
flops 80 x 32 x 80 5734400 100.0% 0.0% 0.0%
flops 24 x 32 x 32 6193152 100.0% 0.0% 0.0%
flops 32 x 32 x 24 6193152 100.0% 0.0% 0.0%
flops 56 x 56 x 66 6623232 100.0% 0.0% 0.0%
flops 56 x 56 x 72 7225344 100.0% 0.0% 0.0%
flops 96 x 56 x 96 8257536 100.0% 0.0% 0.0%
flops 13 x 24 x 24 8626176 100.0% 0.0% 0.0%
flops 66 x 56 x 80 9461760 100.0% 0.0% 0.0%
flops 80 x 56 x 66 9461760 100.0% 0.0% 0.0%
flops 72 x 56 x 80 10321920 100.0% 0.0% 0.0%
flops 80 x 56 x 72 10321920 100.0% 0.0% 0.0%
flops 66 x 32 x 24 11354112 100.0% 0.0% 0.0%
flops 72 x 32 x 24 12386304 100.0% 0.0% 0.0%
flops 80 x 64 x 80 13107200 100.0% 0.0% 0.0%
flops 80 x 80 x 66 13516800 100.0% 0.0% 0.0%
flops 7 x 24 x 7 13547520 100.0% 0.0% 0.0%
flops 80 x 32 x 96 13762560 100.0% 0.0% 0.0%
flops 96 x 32 x 80 13762560 100.0% 0.0% 0.0%
flops 32 x 64 x 24 14155776 100.0% 0.0% 0.0%
flops 24 x 64 x 32 14155776 100.0% 0.0% 0.0%
flops 32 x 24 x 66 14598144 100.0% 0.0% 0.0%
flops 80 x 80 x 72 14745600 100.0% 0.0% 0.0%
flops 64 x 56 x 80 14909440 100.0% 0.0% 0.0%
flops 80 x 56 x 64 14909440 100.0% 0.0% 0.0%
flops 32 x 24 x 72 15925248 100.0% 0.0% 0.0%
flops 32 x 56 x 32 18579456 100.0% 0.0% 0.0%
flops 66 x 56 x 96 22708224 100.0% 0.0% 0.0%
flops 96 x 56 x 66 22708224 100.0% 0.0% 0.0%
flops 72 x 56 x 96 24772608 100.0% 0.0% 0.0%
flops 96 x 56 x 72 24772608 100.0% 0.0% 0.0%
flops 66 x 64 x 24 25952256 100.0% 0.0% 0.0%
flops 24 x 32 x 66 25952256 100.0% 0.0% 0.0%
flops 24 x 64 x 66 25952256 100.0% 0.0% 0.0%
flops 56 x 32 x 66 26492928 100.0% 0.0% 0.0%
flops 72 x 64 x 24 28311552 100.0% 0.0% 0.0%
flops 24 x 32 x 72 28311552 100.0% 0.0% 0.0%
flops 24 x 64 x 72 28311552 100.0% 0.0% 0.0%
flops 56 x 32 x 72 28901376 100.0% 0.0% 0.0%
flops 96 x 64 x 80 31457280 100.0% 0.0% 0.0%
flops 80 x 64 x 96 31457280 100.0% 0.0% 0.0%
flops 80 x 96 x 66 32440320 100.0% 0.0% 0.0%
flops 96 x 80 x 66 32440320 100.0% 0.0% 0.0%
flops 96 x 32 x 96 33030144 100.0% 0.0% 0.0%
flops 66 x 56 x 32 34062336 100.0% 0.0% 0.0%
flops 80 x 96 x 72 35389440 100.0% 0.0% 0.0%
flops 96 x 80 x 72 35389440 100.0% 0.0% 0.0%
flops 64 x 56 x 96 35782656 100.0% 0.0% 0.0%
flops 96 x 56 x 64 35782656 100.0% 0.0% 0.0%
flops 72 x 56 x 32 37158912 100.0% 0.0% 0.0%
flops 66 x 32 x 80 37847040 100.0% 0.0% 0.0%
flops 80 x 32 x 66 37847040 100.0% 0.0% 0.0%
flops 72 x 32 x 80 41287680 100.0% 0.0% 0.0%
flops 80 x 32 x 72 41287680 100.0% 0.0% 0.0%
flops 64 x 32 x 80 59637760 100.0% 0.0% 0.0%
flops 80 x 32 x 64 59637760 100.0% 0.0% 0.0%
flops 32 x 56 x 66 60555264 100.0% 0.0% 0.0%
flops 56 x 64 x 66 60555264 100.0% 0.0% 0.0%
flops 7 x 32 x 32 66060288 100.0% 0.0% 0.0%
flops 32 x 56 x 72 66060288 100.0% 0.0% 0.0%
flops 56 x 64 x 72 66060288 100.0% 0.0% 0.0%
flops 32 x 32 x 32 74317824 100.0% 0.0% 0.0%
flops 7 x 24 x 13 75479040 100.0% 0.0% 0.0%
flops 13 x 24 x 7 75479040 100.0% 0.0% 0.0%
flops 96 x 64 x 96 75497472 100.0% 0.0% 0.0%
flops 96 x 96 x 66 77856768 100.0% 0.0% 0.0%
flops 7 x 7 x 24 84672000 100.0% 0.0% 0.0%
flops 96 x 96 x 72 84934656 100.0% 0.0% 0.0%
flops 66 x 64 x 80 86507520 100.0% 0.0% 0.0%
flops 66 x 32 x 96 90832896 100.0% 0.0% 0.0%
flops 96 x 32 x 66 90832896 100.0% 0.0% 0.0%
flops 72 x 64 x 80 94371840 100.0% 0.0% 0.0%
flops 66 x 56 x 64 98402304 100.0% 0.0% 0.0%
flops 72 x 32 x 96 99090432 100.0% 0.0% 0.0%
flops 96 x 32 x 72 99090432 100.0% 0.0% 0.0%
flops 72 x 56 x 64 107347968 100.0% 0.0% 0.0%
flops 66 x 32 x 32 136249344 100.0% 0.0% 0.0%
flops 64 x 64 x 80 136314880 100.0% 0.0% 0.0%
flops 80 x 64 x 64 136314880 100.0% 0.0% 0.0%
flops 64 x 80 x 66 140574720 100.0% 0.0% 0.0%
flops 64 x 32 x 96 143130624 100.0% 0.0% 0.0%
flops 96 x 32 x 64 143130624 100.0% 0.0% 0.0%
flops 72 x 32 x 32 148635648 100.0% 0.0% 0.0%
flops 64 x 80 x 72 153354240 100.0% 0.0% 0.0%
flops 64 x 56 x 64 155058176 100.0% 0.0% 0.0%
flops 64 x 56 x 66 158957568 100.0% 0.0% 0.0%
flops 32 x 64 x 32 169869312 100.0% 0.0% 0.0%
flops 64 x 56 x 72 173408256 100.0% 0.0% 0.0%
flops 66 x 64 x 96 207618048 100.0% 0.0% 0.0%
flops 72 x 64 x 96 226492416 100.0% 0.0% 0.0%
flops 80 x 64 x 66 227082240 100.0% 0.0% 0.0%
flops 80 x 64 x 72 247726080 100.0% 0.0% 0.0%
flops 66 x 64 x 32 311427072 100.0% 0.0% 0.0%
flops 96 x 64 x 64 327155712 100.0% 0.0% 0.0%
flops 64 x 64 x 96 327155712 100.0% 0.0% 0.0%
flops 64 x 96 x 66 337379328 100.0% 0.0% 0.0%
flops 72 x 64 x 32 339738624 100.0% 0.0% 0.0%
flops 13 x 32 x 32 368050176 100.0% 0.0% 0.0%
flops 64 x 96 x 72 368050176 100.0% 0.0% 0.0%
flops 7 x 32 x 7 379330560 100.0% 0.0% 0.0%
flops 66 x 32 x 64 393609216 100.0% 0.0% 0.0%
flops 32 x 32 x 66 417398784 100.0% 0.0% 0.0%
flops 13 x 24 x 13 420526080 100.0% 0.0% 0.0%
flops 72 x 32 x 64 429391872 100.0% 0.0% 0.0%
flops 7 x 13 x 24 452874240 100.0% 0.0% 0.0%
flops 13 x 7 x 24 452874240 100.0% 0.0% 0.0%
flops 32 x 32 x 72 455344128 100.0% 0.0% 0.0%
flops 96 x 64 x 66 544997376 100.0% 0.0% 0.0%
flops 32 x 64 x 66 553648128 100.0% 0.0% 0.0%
flops 96 x 64 x 72 594542592 100.0% 0.0% 0.0%
flops 32 x 64 x 72 603979776 100.0% 0.0% 0.0%
flops 64 x 32 x 64 620232704 100.0% 0.0% 0.0%
flops 64 x 32 x 66 635830272 100.0% 0.0% 0.0%
flops 64 x 32 x 72 693633024 100.0% 0.0% 0.0%
flops 66 x 64 x 64 899678208 100.0% 0.0% 0.0%
flops 72 x 64 x 64 981467136 100.0% 0.0% 0.0%
flops 7 x 7 x 32 1016064000 100.0% 0.0% 0.0%
flops 64 x 64 x 64 1417674752 100.0% 0.0% 0.0%
flops 7 x 32 x 13 2113413120 100.0% 0.0% 0.0%
flops 13 x 32 x 7 2113413120 100.0% 0.0% 0.0%
flops 13 x 13 x 24 2558200320 100.0% 0.0% 0.0%
flops 64 x 64 x 66 2915303424 100.0% 0.0% 0.0%
flops 64 x 64 x 72 3180331008 100.0% 0.0% 0.0%
flops 7 x 13 x 32 5434490880 100.0% 0.0% 0.0%
flops 13 x 7 x 32 5434490880 100.0% 0.0% 0.0%
flops 13 x 32 x 13 11774730240 100.0% 0.0% 0.0%
flops 13 x 13 x 32 30698403840 100.0% 0.0% 0.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 86.198870E+09 100.0% 0.0% 0.0%
flops max/rank 516.168192E+06 100.0% 0.0% 0.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 7691520 100.0% 0.0% 0.0%
number of processed stacks 1356896 100.0% 0.0% 0.0%
average stack size 5.7 0.0 0.0
marketing flops 118.548431E+09
-------------------------------------------------------------------------------
# multiplications 160
max memory usage/rank 867.074048E+06
# max total images/rank 1
# max 3D layers 1
# MPI messages exchanged 1228800
MPI messages size (bytes):
total size 16.368633E+09
min size 0.000000E+00
max size 73.728000E+03
average size 13.320827E+03
MPI breakdown and total messages size (bytes):
size <= 128 429480 0
128 < size <= 8192 8250 65510400
8192 < size <= 32768 671640 11842022400
32768 < size <= 131072 119430 4461096960
131072 < size <= 4194304 0 0
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 142 12.
MP_Allreduce 1329 12.
MP_Alltoall 5334 172069.
MP_ISend 10228 7344.
MP_IRecv 10228 6853.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- GRID STATISTICS -
- -
-------------------------------------------------------------------------------
LP KERNEL OPERATION COUNT PERCENT
0 general integrate 192 0.00%
0 general collocate 190 0.00%
2 general integrate 4086720 4.49%
2 general collocate 4154832 4.56%
3 general integrate 18641640 20.48%
3 general collocate 18952334 20.82%
4 general integrate 22415280 24.62%
4 general collocate 22788868 25.03%
-------------------------------------------------------------------------------
MEMORY| Estimated peak process memory [MiB] 1016
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 2228683 cutoff [a.u.] 375.00
count for grid 2: 3171949 cutoff [a.u.] 125.00
count for grid 3: 3443722 cutoff [a.u.] 41.67
count for grid 4: 1984544 cutoff [a.u.] 13.89
count for grid 5: 379382 cutoff [a.u.] 4.63
total gridlevel count : 11208280
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 5
MP_Bcast 306 2501270.
MP_Allreduce 4933 4584.
MP_Sync 2065
MP_Alltoall 3502 259428425.
MP_ISendRecv 309570 123728.
MP_Wait 311506
MP_comm_split 124
MP_ISend 38196 3762.
MP_IRecv 38760 3750.
MP_Recv 90 176640.
MP_Write_All 3 701012.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- R E F E R E N C E S -
- -
-------------------------------------------------------------------------------
CP2K version 8.0 (Development Version), 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).
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mixed Gaussian and plane waves approach.
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Frigo, M; Johnson, SG.
PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).
The design and implementation of FFTW3.
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PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998).
Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
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A hybrid Gaussian and plane wave density functional scheme.
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- -
- T I M I N G -
- -
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SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 1.151 1.261 2056.969 2056.996
qs_energies 1 2.0 0.008 0.030 2054.652 2054.670
scf_env_do_scf 1 3.0 0.002 0.008 2013.654 2013.732
scf_env_do_scf_inner_loop 60 4.0 0.017 0.048 2013.649 2013.732
qs_rho_update_rho 61 5.0 0.002 0.005 952.695 952.705
calculate_rho_elec 122 6.0 0.143 0.160 952.693 952.703
qs_ks_update_qs_env 60 5.0 0.002 0.003 752.992 926.897
rebuild_ks_matrix 60 6.0 0.002 0.004 752.922 926.823
qs_ks_build_kohn_sham_matrix 60 7.0 0.030 0.047 752.920 926.822
sum_up_and_integrate 60 8.0 0.041 0.055 716.614 890.515
integrate_v_rspace_low 120 9.0 492.129 840.011 716.572 890.472
grid_collocate_task_list 122 7.0 525.580 870.937 525.580 870.937
rs_pw_transfer 1214 9.5 0.078 0.090 452.633 740.539
density_rs2pw 122 7.0 0.024 0.028 411.789 699.021
mp_waitall_1 334546 11.6 395.720 687.970 395.720 687.970
rs_pw_transfer_RS2PW_380 124 9.0 26.270 28.367 391.183 679.355
qs_scf_new_mos 60 5.0 0.007 0.014 323.100 462.631
potential_pw2rs 120 10.0 0.028 0.032 224.345 364.102
pw_transfer 2353 9.7 0.552 0.599 203.584 343.444
fft_wrap_pw1pw2 2233 10.7 0.091 0.097 202.963 342.823
fft_wrap_pw1pw2_380 1265 11.9 0.703 0.781 198.000 337.874
fft3d_pb 1265 12.9 9.673 11.581 193.927 333.956
mp_alltoall_z22v 3498 14.8 182.743 323.375 182.743 323.375
copy_dbcsr_to_fm 265 6.7 0.026 0.029 175.965 315.441
mp_alltoall_i22 792 9.2 174.577 314.024 174.577 314.024
dbcsr_desymmetrize_deep 265 7.7 0.049 0.060 174.280 313.757
cube_transpose_2 1091 13.0 0.341 0.373 67.726 276.295
eigensolver 120 6.0 0.037 0.042 137.672 137.718
cube_transpose_4 603 13.8 0.626 1.227 112.734 137.349
cp_fm_syevd 124 7.0 0.003 0.005 134.227 134.333
cp_fm_redistribute_end 124 8.0 122.650 133.151 122.896 133.250
cp_fm_syevd_base 124 8.0 10.291 131.993 10.291 131.993
-------------------------------------------------------------------------------
The number of warnings for this run is : 0
-------------------------------------------------------------------------------
**** **** ****** ** PROGRAM ENDED AT 2021-06-02 13:05:23.530
***** ** *** *** ** PROGRAM RAN ON c456-102.stampede2.tacc.utexas
** **** ****** PROGRAM RAN BY nwinner
***** ** ** ** ** PROGRAM PROCESS ID 29795
**** ** ******* ** PROGRAM STOPPED IN /scratch/06388/nwinner/cp2k/BeSiP2/bl
ock_2021-05-10-23-45-05-654439/launch
er_2021-05-17-06-16-26-528211
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