[CP2K-user] Slow calculating speed of HSE06
ma...@gmail.com
ma455... at gmail.com
Fri Apr 9 08:47:52 UTC 2021
Hi,
I'm a beginner of using cp2k7.1. My aim is to use HSE06 to calculate the Si
(8 atoms) system. However the calculating speed is extremly slow. I used OT
and ADMM approaches and GAMMA point with 48 cores, but this CELL_OPT
calculation took around 30 mins to finish. As a comparison, I used VASP to
run the same geometry with HSE06 and with only 1 core, the calculation
finished in 50 seconds... So clearly, I must did something wrong in the
input file resulting in a significant limitation in the calculating speed
but I couldn't figure out which part is wrong. Could somebody please
provide some help? Thanks.
Regards,
Hongyang
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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| Number of 3D layers SINGLE
DBCSR| Use MPI memory allocation T
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
**** **** ****** ** PROGRAM STARTED AT 2021-04-09 16:53:38.143
***** ** *** *** ** PROGRAM STARTED ON gadi-cpu-clx-2310.gadi.nci.org
** **** ****** PROGRAM STARTED BY hm1876
***** ** ** ** ** PROGRAM PROCESS ID 150721
**** ** ******* ** PROGRAM STARTED IN /scratch/ad73/hm1876/Si/cp2k-8.1/HSE/
c_cell/cell_opt
CP2K| version string: CP2K version 7.1
CP2K| source code revision number: git:e635599
CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel mpi3 scalapack mkl
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Fri Sep 4 13:25:29 AEST 2020
CP2K| Program compiled on gadi-cpu-clx-0324.gadi.nci.org.au
CP2K| Program compiled for Linux-x86-64-intel-nci
CP2K| Data directory path /apps/cp2k/7.1.0/data
CP2K| Input file name Si_bulk_H.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_MOLOPT
GLOBAL| Potential file name POTENTIAL
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name Si_bulk_H
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. ELPA
GLOBAL| Run type CELL_OPT
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 48
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name Intel(R) Xeon(R) Platinum 8274 CPU @ 3.20GHz
GLOBAL| CPUID 1002
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 197732028 197732028 197732028 197732028
MEMORY| MemFree 142656044 142656044 142665060 142664872
MEMORY| Buffers 4 4 4 4
MEMORY| Cached 38902592 38902584 38902592 38902584
MEMORY| Slab 7418572 7418572 7418572 7418572
MEMORY| SReclaimable 828636 828636 828636 828636
MEMORY| MemLikelyFree 182387276 182387276 182396284 182396096
*** 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]: 160.181
CELL_TOP| Vector a [angstrom 5.431 0.000 0.000 |a| = 5.431
CELL_TOP| Vector b [angstrom 0.000 5.431 0.000 |b| = 5.431
CELL_TOP| Vector c [angstrom 0.000 0.000 5.431 |c| = 5.431
CELL_TOP| Angle (b,c), alpha [degree]: 90.000
CELL_TOP| Angle (a,c), beta [degree]: 90.000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000
CELL_TOP| Numerically orthorhombic: YES
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 160.181
CELL| Vector a [angstrom]: 5.431 0.000 0.000 |a| = 5.431
CELL| Vector b [angstrom]: 0.000 5.431 0.000 |b| = 5.431
CELL| Vector c [angstrom]: 0.000 0.000 5.431 |c| = 5.431
CELL| Angle (b,c), alpha [degree]: 90.000
CELL| Angle (a,c), beta [degree]: 90.000
CELL| Angle (a,b), gamma [degree]: 90.000
CELL| Numerically orthorhombic: YES
CELL_REF| Volume [angstrom^3]: 160.181
CELL_REF| Vector a [angstrom 5.431 0.000 0.000 |a| = 5.431
CELL_REF| Vector b [angstrom 0.000 5.431 0.000 |b| = 5.431
CELL_REF| Vector c [angstrom 0.000 0.000 5.431 |c| = 5.431
CELL_REF| Angle (b,c), alpha [degree]: 90.000
CELL_REF| Angle (a,c), beta [degree]: 90.000
CELL_REF| Angle (a,b), gamma [degree]: 90.000
CELL_REF| Numerically orthorhombic: YES
*******************************************************************************
*******************************************************************************
** **
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** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000 - 2019) **
** **
*******************************************************************************
DFT| Spin restricted Kohn-Sham (RKS) calculation RKS
DFT| Multiplicity 1
DFT| Number of spin states 1
DFT| Charge 0
DFT| Self-interaction correction (SIC) NO
DFT| Cutoffs: density 1.000000E-10
DFT| gradient 1.000000E-10
DFT| tau 1.000000E-10
DFT| cutoff_smoothing_range 0.000000E+00
DFT| XC density smoothing NONE
DFT| XC derivatives PW
FUNCTIONAL| ROUTINE=NEW
FUNCTIONAL| PBE:
FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
FUNCTIONAL| pp. 3865-3868, (1996)sx=0.000sc=1.000{spin unpolarized}
FUNCTIONAL| XWPBE:
FUNCTIONAL| Jochen Heyd and Gustavo E. Scuseria, J. Chem. Phys., 120, 7274 {LDA
FUNCTIONAL| version}
QS| Method: GPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 4
QS| Density cutoff [a.u.]: 200.0
QS| Multi grid cutoff [a.u.]: 1) grid level 200.0
QS| 2) grid level 66.7
QS| 3) grid level 22.2
QS| 4) grid level 7.4
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 30.0
QS| Consistent realspace mapping and integration
QS| Interaction thresholds: eps_pgf_orb: 1.0E-05
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-12
QS| eps_rho_gspace: 1.0E-10
QS| eps_rho_rspace: 1.0E-10
QS| eps_gvg_rspace: 1.0E-05
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 1.0E-07
ATOMIC KIND INFORMATION
1. Atomic kind: Si Number of atoms: 8
Orbital Basis Set DZVP-MOLOPT-SR-GTH
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
Auxiliary Fit Basis Set cpFIT3
Number of orbital shell sets: 5
Number of orbital shells: 5
Number of primitive Cartesian functions: 7
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 1s 0.096480 0.123378
2 1 1s 0.246960 -0.309315
1.277560 0.429908
3 1 1px 0.089490 0.069768
3 1 1py 0.089490 0.069768
3 1 1pz 0.089490 0.069768
4 1 1px 0.295630 0.313983
2.202470 -0.124968
4 1 1py 0.295630 0.313983
2.202470 -0.124968
4 1 1pz 0.295630 0.313983
2.202470 -0.124968
5 1 1dx2 0.450000 0.406941
5 1 1dxy 0.450000 0.704842
5 1 1dxz 0.450000 0.704842
5 1 1dy2 0.450000 0.406941
5 1 1dyz 0.450000 0.704842
5 1 1dz2 0.450000 0.406941
GTH Potential information for GTH-PBE
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 2.582645
Electronic configuration (s p d ...): 2 2
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.440000 -6.269288
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.435634 8.951742 -2.706271
-2.706271 3.493781
1 0.497942 2.431277
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 1
- Atoms: 8
- Shell sets: 8
- Shells: 40
- Primitive Cartesian functions: 32
- Cartesian basis functions: 112
- Spherical basis functions: 104
Maximum angular momentum of- Orbital basis functions: 2
- Local part of the GTH pseudopotential: 0
- Non-local part of the GTH pseudopotential: 2
AUX_FIT ADMM-Basis:
Total number of - Shell sets: 40
- Shells: 40
- Primitive Cartesian functions: 56
- Cartesian basis functions: 112
- Spherical basis functions: 104
Maximum angular momentum 2
MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom
Atom Kind Element X Y Z Z(eff) Mass
1 1 Si 14 0.678860 0.678860 0.678860 4.00 28.0855
2 1 Si 14 2.036580 2.036580 4.752020 4.00 28.0855
3 1 Si 14 4.752020 2.036580 2.036580 4.00 28.0855
4 1 Si 14 2.036580 4.752020 2.036580 4.00 28.0855
5 1 Si 14 0.678860 3.394300 3.394300 4.00 28.0855
6 1 Si 14 3.394300 0.678860 3.394300 4.00 28.0855
7 1 Si 14 3.394300 3.394300 0.678860 4.00 28.0855
8 1 Si 14 4.752020 4.752020 4.752020 4.00 28.0855
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 20
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-06
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
--------------------------------------------------------
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 48 processors
PW_GRID| Real space group dimensions 48 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 200.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -36 35 Points: 72
PW_GRID| Bounds 2 -36 35 Points: 72
PW_GRID| Bounds 3 -36 35 Points: 72
PW_GRID| Volume element (a.u.^3) 0.2896E-02 Volume (a.u.^3) 1080.9540
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 7776.0 7776 7776
PW_GRID| G-Rays 108.0 108 108
PW_GRID| Real Space Points 7776.0 10368 5184
PW_GRID| Information for grid number 2
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 48 processors
PW_GRID| Real space group dimensions 6 8
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 66.7
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -20 19 Points: 40
PW_GRID| Bounds 2 -20 19 Points: 40
PW_GRID| Bounds 3 -20 19 Points: 40
PW_GRID| Volume element (a.u.^3) 0.1689E-01 Volume (a.u.^3) 1080.9540
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 1333.3 1440 1240
PW_GRID| G-Rays 33.3 36 31
PW_GRID| Real Space Points 1333.3 1400 1200
PW_GRID| Information for grid number 3
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 48 processors
PW_GRID| Real space group dimensions 6 8
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 22.2
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -12 11 Points: 24
PW_GRID| Bounds 2 -12 11 Points: 24
PW_GRID| Bounds 3 -12 11 Points: 24
PW_GRID| Volume element (a.u.^3) 0.7819E-01 Volume (a.u.^3) 1080.9540
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 288.0 336 264
PW_GRID| G-Rays 12.0 14 11
PW_GRID| Real Space Points 288.0 288 288
PW_GRID| Information for grid number 4
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 48 processors
PW_GRID| Real space group dimensions 6 8
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 7.4
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -7 7 Points: 15
PW_GRID| Bounds 2 -7 7 Points: 15
PW_GRID| Bounds 3 -7 7 Points: 15
PW_GRID| Volume element (a.u.^3) 0.3203 Volume (a.u.^3) 1080.9540
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 70.3 105 45
PW_GRID| G-Rays 4.7 7 3
PW_GRID| Real Space Points 70.3 90 30
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -36 35 Points: 72
RS_GRID| Bounds 2 -36 35 Points: 72
RS_GRID| Bounds 3 -36 35 Points: 72
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -20 19 Points: 40
RS_GRID| Bounds 2 -20 19 Points: 40
RS_GRID| Bounds 3 -20 19 Points: 40
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -12 11 Points: 24
RS_GRID| Bounds 2 -12 11 Points: 24
RS_GRID| Bounds 3 -12 11 Points: 24
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -7 7 Points: 15
RS_GRID| Bounds 2 -7 7 Points: 15
RS_GRID| Bounds 3 -7 7 Points: 15
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
*** WARNING in hfx_types.F:1287 :: Periodic Hartree Fock calculation ***
*** requested with use of a truncated or shortrange potential. The cutoff ***
*** radius is larger than half the minimal cell dimension. This may lead ***
*** to unphysical total energies. Reduce the cutoff radius in order to ***
*** avoid possible problems. ***
HFX_INFO| Replica ID: 1
HFX_INFO| EPS_SCHWARZ: 1.0E-06
HFX_INFO| EPS_SCHWARZ_FORCES 1.0E-06
HFX_INFO| EPS_STORAGE_SCALING: 1.0E-01
HFX_INFO| NBINS: 64
HFX_INFO| BLOCK_SIZE: 1
HFX_INFO| FRACTION: 0.2500000000
HFX_INFO| Interaction Potential: SHORTRANGE
HFX_INFO| Omega: 0.1100000000
HFX_INFO| Cutoff Radius [angstrom]: 14.2786927855
HFX_INFO| NUMBER_OF_SHELLS: AUTO
HFX_INFO| Number of periodic shells considered: -1
HFX_INFO| Number of periodic cells considered: 739
CELL_OPT| Pressure tolerance [bar]: 100.0
CELL_OPT| Keep angles between the cell vectors: NO
CELL_OPT| Keep cell symmetry: NO
CELL_OPT| Constraint: NONE
BFGS| Use rational function optimization for step estimation: NO
BFGS| Use model Hessian for initial guess: NO
BFGS| Restart Hessian: NO
BFGS| Trust radius: 0.378
*******************************************************************************
*** STARTING CELL OPTIMIZATION ***
*** BFGS ***
*******************************************************************************
CELL| Volume [angstrom^3]: 160.181
CELL| Vector a [angstrom]: 5.431 0.000 0.000 |a| = 5.431
CELL| Vector b [angstrom]: 0.000 5.431 0.000 |b| = 5.431
CELL| Vector c [angstrom]: 0.000 0.000 5.431 |c| = 5.431
CELL| Angle (b,c), alpha [degree]: 90.000
CELL| Angle (a,c), beta [degree]: 90.000
CELL| Angle (a,b), gamma [degree]: 90.000
CELL| Numerically orthorhombic: YES
Number of electrons: 32
Number of occupied orbitals: 16
Number of molecular orbitals: 16
Number of orbital functions: 104
Number of independent orbital functions: 104
Extrapolation method: initial_guess
Atomic guess: The first density matrix is obtained in terms of atomic orbitals
and electronic configurations assigned to each atomic kind
Guess for atomic kind: Si
Electronic structure
Total number of core electrons 10.00
Total number of valence electrons 4.00
Total number of electrons 14.00
Multiplicity not specified
S [ 2.00 2.00] 2.00
P [ 6.00] 2.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.526541E-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
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
32 31.382 1.020
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 177
HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 179334091528
HFX_MEM_INFO| Number of sph. ERI's calculated: 18486296
HFX_MEM_INFO| Number of sph. ERI's stored in-core: 16601296
HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0
HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0
HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 21
HFX_MEM_INFO| Whereof max-vals [MiB]: 1
HFX_MEM_INFO| Total compression factor ERI's RAM: 6.18
HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0
HFX_MEM_INFO| Total compression factor ERI's disk: 0.00
HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0
HFX_MEM_INFO| Size of buffers [MiB]: 0
HFX_MEM_INFO| Number of periodic image cells considered: 739
HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 267
1 OT DIIS 0.15E+00 25.3 0.10082704 -29.7993639572 -2.98E+01
2 OT DIIS 0.15E+00 0.2 0.11375268 -30.7269514915 -9.28E-01
3 OT DIIS 0.15E+00 0.2 0.05918577 -31.1540214217 -4.27E-01
4 OT DIIS 0.15E+00 0.2 0.02822969 -31.3258218452 -1.72E-01
5 OT DIIS 0.15E+00 0.2 0.01694427 -31.3682972003 -4.25E-02
6 OT DIIS 0.15E+00 0.2 0.01078318 -31.3920140887 -2.37E-02
7 OT DIIS 0.15E+00 0.2 0.00870921 -31.4131021385 -2.11E-02
8 OT DIIS 0.15E+00 0.2 0.00807297 -31.4261684907 -1.31E-02
9 OT DIIS 0.15E+00 0.2 0.00683488 -31.4433481303 -1.72E-02
10 OT DIIS 0.15E+00 0.2 0.00614932 -31.4610519173 -1.77E-02
11 OT DIIS 0.15E+00 0.2 0.00642716 -31.4716967051 -1.06E-02
12 OT DIIS 0.15E+00 0.2 0.00591811 -31.4795649879 -7.87E-03
13 OT DIIS 0.15E+00 0.2 0.00571171 -31.4853857934 -5.82E-03
14 OT DIIS 0.15E+00 0.2 0.00603083 -31.4929102784 -7.52E-03
15 OT DIIS 0.15E+00 0.2 0.00547603 -31.5027452665 -9.83E-03
16 OT DIIS 0.15E+00 0.2 0.00445038 -31.5150802043 -1.23E-02
17 OT DIIS 0.15E+00 0.2 0.00469764 -31.5165801769 -1.50E-03
18 OT DIIS 0.15E+00 0.2 0.00476810 -31.5284215061 -1.18E-02
19 OT DIIS 0.15E+00 0.2 0.00430395 -31.5270496572 1.37E-03
20 OT DIIS 0.15E+00 0.2 0.00724682 -31.5293761605 -2.33E-03
Leaving inner SCF loop after reaching 20 steps.
Electronic density on regular grids: -32.0000000000 -0.0000000000
Core density on regular grids: 31.9999999949 -0.0000000051
Total charge density on r-space grids: -0.0000000051
Total charge density g-space grids: -0.0000000051
Overlap energy of the core charge distribution: 0.00000000005310
Self energy of the core charge distribution: -82.06393942512820
Core Hamiltonian energy: 18.04840639688895
Hartree energy: 42.71612544263932
Exchange-correlation energy: -8.11470550031318
Hartree-Fock Exchange energy: -2.11526307464586
Total energy: -31.52937616050586
outer SCF iter = 1 RMS gradient = 0.72E-02 energy = -31.5293761605
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.1 0.00316156 -31.5332972483 -3.92E-03
2 OT DIIS 0.15E+00 0.2 0.00197411 -31.5351589643 -1.86E-03
3 OT DIIS 0.15E+00 0.2 0.00141785 -31.5360416086 -8.83E-04
4 OT DIIS 0.15E+00 0.2 0.00070596 -31.5365680096 -5.26E-04
5 OT DIIS 0.15E+00 0.2 0.00021266 -31.5367833010 -2.15E-04
6 OT DIIS 0.15E+00 0.2 0.00006709 -31.5367985990 -1.53E-05
7 OT DIIS 0.15E+00 0.2 0.00003792 -31.5367997207 -1.12E-06
8 OT DIIS 0.15E+00 0.2 0.00001898 -31.5368002000 -4.79E-07
9 OT DIIS 0.15E+00 0.2 0.00000742 -31.5368002803 -8.03E-08
10 OT DIIS 0.15E+00 0.2 0.00000249 -31.5368002956 -1.53E-08
11 OT DIIS 0.15E+00 0.2 0.00000156 -31.5368002971 -1.54E-09
12 OT DIIS 0.15E+00 0.2 0.00000108 -31.5368002976 -4.62E-10
13 OT DIIS 0.15E+00 0.2 0.00000042 -31.5368002980 -4.11E-10
*** SCF run converged in 13 steps ***
Electronic density on regular grids: -32.0000000000 -0.0000000000
Core density on regular grids: 31.9999999949 -0.0000000051
Total charge density on r-space grids: -0.0000000051
Total charge density g-space grids: -0.0000000051
Overlap energy of the core charge distribution: 0.00000000005310
Self energy of the core charge distribution: -82.06393942512820
Core Hamiltonian energy: 18.07266334648811
Hartree energy: 42.69284491727956
Exchange-correlation energy: -8.12045411389468
Hartree-Fock Exchange energy: -2.11791502280260
Total energy: -31.53680029800470
outer SCF iter = 2 RMS gradient = 0.42E-06 energy = -31.5368002980
outer SCF loop converged in 2 iterations or 33 steps
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Si 1 3.999195 0.000805
2 Si 1 4.001571 -0.001571
3 Si 1 3.999762 0.000238
4 Si 1 4.000123 -0.000123
5 Si 1 3.999345 0.000655
6 Si 1 3.998917 0.001083
7 Si 1 3.999517 0.000483
8 Si 1 4.001570 -0.001570
# Total charge 32.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Si 1 4.000 4.000 0.000
2 Si 1 4.000 4.000 -0.000
3 Si 1 4.000 4.000 0.000
4 Si 1 4.000 4.000 -0.000
5 Si 1 4.000 4.000 0.000
6 Si 1 4.000 4.000 0.000
7 Si 1 4.000 4.000 0.000
8 Si 1 4.000 4.000 -0.000
Total Charge -0.000
!-----------------------------------------------------------------------------!
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.31716809 -0.15036879 -0.15036552 -0.15036447
-0.15036440 -0.15036395 -0.15036297 0.04536007
0.04536048 0.04536115 0.04536169 0.04536211
0.04536327 0.15604773 0.15604910 0.15605083
Fermi Energy [eV] : 4.246359
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
HFX_MEM_INFO| Number of cart. primitive DERIV's calculated: 2493684454848
HFX_MEM_INFO| Number of sph. DERIV's calculated: 221986140
HFX_MEM_INFO| Number of sph. DERIV's stored in-core: 0
HFX_MEM_INFO| Number of sph. DERIV's calculated on the fly: 221986140
HFX_MEM_INFO| Total memory consumption DERIV's RAM [MiB]: 0
HFX_MEM_INFO| Whereof max-vals [MiB]: 1
HFX_MEM_INFO| Total compression factor DERIV's RAM: 0.00
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.536800298071565
-------- Informations at step = 0 ------------
Optimization Method = BFGS
Total Energy = -31.5368002981
Internal Pressure [bar] = -78856.8462987968
Used time = 255.748
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 1
--------------------------
CELL| Volume [angstrom^3]: 158.863
CELL| Vector a [angstrom]: 5.416 0.000 0.000 |a| = 5.416
CELL| Vector b [angstrom]: 0.000 5.416 0.000 |b| = 5.416
CELL| Vector c [angstrom]: -0.000 0.000 5.416 |c| = 5.416
CELL| Angle (b,c), alpha [degree]: 90.000
CELL| Angle (a,c), beta [degree]: 90.000
CELL| Angle (a,b), gamma [degree]: 90.000
CELL| Numerically orthorhombic: NO
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 9400 cutoff [a.u.] 200.00
count for grid 2: 52192 cutoff [a.u.] 66.67
count for grid 3: 42760 cutoff [a.u.] 22.22
count for grid 4: 15624 cutoff [a.u.] 7.41
total gridlevel count : 119976
PW_GRID| Information for grid number 5
PW_GRID| Grid distributed over 48 processors
PW_GRID| Real space group dimensions 48 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 200.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -36 35 Points: 72
PW_GRID| Bounds 2 -36 35 Points: 72
PW_GRID| Bounds 3 -36 35 Points: 72
PW_GRID| Volume element (a.u.^3) 0.2872E-02 Volume (a.u.^3) 1072.0581
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 7776.0 7776 7776
PW_GRID| G-Rays 108.0 108 108
PW_GRID| Real Space Points 7776.0 10368 5184
PW_GRID| Information for grid number 6
PW_GRID| Number of the reference grid 5
PW_GRID| Grid distributed over 48 processors
PW_GRID| Real space group dimensions 6 8
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 66.7
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -20 19 Points: 40
PW_GRID| Bounds 2 -20 19 Points: 40
PW_GRID| Bounds 3 -20 19 Points: 40
PW_GRID| Volume element (a.u.^3) 0.1675E-01 Volume (a.u.^3) 1072.0581
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 1333.3 1440 1240
PW_GRID| G-Rays 33.3 36 31
PW_GRID| Real Space Points 1333.3 1400 1200
PW_GRID| Information for grid number 7
PW_GRID| Number of the reference grid 5
PW_GRID| Grid distributed over 48 processors
PW_GRID| Real space group dimensions 6 8
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 22.2
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -12 11 Points: 24
PW_GRID| Bounds 2 -12 11 Points: 24
PW_GRID| Bounds 3 -12 11 Points: 24
PW_GRID| Volume element (a.u.^3) 0.7755E-01 Volume (a.u.^3) 1072.0581
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 288.0 336 264
PW_GRID| G-Rays 12.0 14 11
PW_GRID| Real Space Points 288.0 288 288
PW_GRID| Information for grid number 8
PW_GRID| Number of the reference grid 5
PW_GRID| Grid distributed over 48 processors
PW_GRID| Real space group dimensions 6 8
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 7.4
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -7 7 Points: 15
PW_GRID| Bounds 2 -7 7 Points: 15
PW_GRID| Bounds 3 -7 7 Points: 15
PW_GRID| Volume element (a.u.^3) 0.3176 Volume (a.u.^3) 1072.0581
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 70.3 105 45
PW_GRID| G-Rays 4.7 7 3
PW_GRID| Real Space Points 70.3 90 30
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 5
RS_GRID| Bounds 1 -36 35 Points: 72
RS_GRID| Bounds 2 -36 35 Points: 72
RS_GRID| Bounds 3 -36 35 Points: 72
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 6
RS_GRID| Bounds 1 -20 19 Points: 40
RS_GRID| Bounds 2 -20 19 Points: 40
RS_GRID| Bounds 3 -20 19 Points: 40
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 7
RS_GRID| Bounds 1 -12 11 Points: 24
RS_GRID| Bounds 2 -12 11 Points: 24
RS_GRID| Bounds 3 -12 11 Points: 24
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 8
RS_GRID| Bounds 1 -7 7 Points: 15
RS_GRID| Bounds 2 -7 7 Points: 15
RS_GRID| Bounds 3 -7 7 Points: 15
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
Number of electrons: 32
Number of occupied orbitals: 16
Number of molecular orbitals: 16
Number of orbital functions: 104
Number of independent orbital functions: 104
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 0
B(1) = 1.000000
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 326
HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 185809938791
HFX_MEM_INFO| Number of sph. ERI's calculated: 18776797
HFX_MEM_INFO| Number of sph. ERI's stored in-core: 18159770
HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0
HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0
HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 23
HFX_MEM_INFO| Whereof max-vals [MiB]: 1
HFX_MEM_INFO| Total compression factor ERI's RAM: 6.22
HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0
HFX_MEM_INFO| Total compression factor ERI's disk: 0.00
HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0
HFX_MEM_INFO| Size of buffers [MiB]: 0
HFX_MEM_INFO| Number of periodic image cells considered: 739
HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 373
1 OT DIIS 0.15E+00 24.8 0.00033404 -31.5390431693 -3.15E+01
2 OT DIIS 0.15E+00 0.4 0.00012394 -31.5390621619 -1.90E-05
3 OT DIIS 0.15E+00 0.3 0.00000607 -31.5390651797 -3.02E-06
4 OT DIIS 0.15E+00 0.3 0.00000318 -31.5390651829 -3.23E-09
5 OT DIIS 0.15E+00 0.3 0.00000070 -31.5390651833 -4.25E-10
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -32.0000000000 -0.0000000000
Core density on regular grids: 31.9999999946 -0.0000000054
Total charge density on r-space grids: -0.0000000054
Total charge density g-space grids: -0.0000000054
Overlap energy of the core charge distribution: 0.00000000006142
Self energy of the core charge distribution: -82.06393942512820
Core Hamiltonian energy: 18.13246270146429
Hartree energy: 42.65481748515310
Exchange-correlation energy: -8.13465135990124
Hartree-Fock Exchange energy: -2.12775458499771
Total energy: -31.53906518334834
outer SCF iter = 1 RMS gradient = 0.70E-06 energy = -31.5390651833
outer SCF loop converged in 1 iterations or 5 steps
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Si 1 4.000169 -0.000169
2 Si 1 4.000226 -0.000226
3 Si 1 4.000041 -0.000041
4 Si 1 3.999966 0.000034
5 Si 1 4.000074 -0.000074
6 Si 1 3.999883 0.000117
7 Si 1 3.999801 0.000199
8 Si 1 3.999841 0.000159
# Total charge 32.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Si 1 4.000 4.000 0.000
2 Si 1 4.000 4.000 0.000
3 Si 1 4.000 4.000 0.000
4 Si 1 4.000 4.000 -0.000
5 Si 1 4.000 4.000 -0.000
6 Si 1 4.000 4.000 -0.000
7 Si 1 4.000 4.000 -0.000
8 Si 1 4.000 4.000 -0.000
Total Charge -0.000
!-----------------------------------------------------------------------------!
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.31683183 -0.14884497 -0.14884450 -0.14884436
-0.14884376 -0.14884371 -0.14884319 0.04704439
0.04704459 0.04704489 0.04704505 0.04704519
0.04704549 0.15857624 0.15857661 0.15857733
Fermi Energy [eV] : 4.315109
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
HFX_MEM_INFO| Number of cart. primitive DERIV's calculated: 2559704305248
HFX_MEM_INFO| Number of sph. DERIV's calculated: 221594184
HFX_MEM_INFO| Number of sph. DERIV's stored in-core: 0
HFX_MEM_INFO| Number of sph. DERIV's calculated on the fly: 221594184
HFX_MEM_INFO| Total memory consumption DERIV's RAM [MiB]: 0
HFX_MEM_INFO| Whereof max-vals [MiB]: 1
HFX_MEM_INFO| Total compression factor DERIV's RAM: 0.00
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.539065183286144
-------- Informations at step = 1 ------------
Optimization Method = BFGS
Total Energy = -31.5390651833
Internal Pressure [bar] = -71677.0820326496
Real energy change = -0.0022648852
Predicted change in energy = -0.0011954805
Scaling factor = 0.0000000000
Step size = 0.0282311100
Trust radius = 0.3779452266
Decrease in energy = YES
Used time = 257.018
Convergence check :
Max. step size = 0.0282311100
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0089274129
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0255200274
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0080700169
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = -71678.0952826496
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 2
--------------------------
CELL| Volume [angstrom^3]: 146.808
CELL| Vector a [angstrom]: 5.275 0.000 0.000 |a| = 5.275
CELL| Vector b [angstrom]: 0.000 5.275 0.000 |b| = 5.275
CELL| Vector c [angstrom]: -0.000 0.000 5.275 |c| = 5.275
CELL| Angle (b,c), alpha [degree]: 90.000
CELL| Angle (a,c), beta [degree]: 90.000
CELL| Angle (a,b), gamma [degree]: 90.000
CELL| Numerically orthorhombic: NO
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 9400 cutoff [a.u.] 200.00
count for grid 2: 52192 cutoff [a.u.] 66.67
count for grid 3: 42760 cutoff [a.u.] 22.22
count for grid 4: 15624 cutoff [a.u.] 7.41
total gridlevel count : 119976
PW_GRID| Information for grid number 9
PW_GRID| Grid distributed over 48 processors
PW_GRID| Real space group dimensions 48 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 200.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -32 31 Points: 64
PW_GRID| Bounds 2 -32 31 Points: 64
PW_GRID| Bounds 3 -32 31 Points: 64
PW_GRID| Volume element (a.u.^3) 0.3779E-02 Volume (a.u.^3) 990.7073
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 5461.3 5504 5440
PW_GRID| G-Rays 85.3 86 85
PW_GRID| Real Space Points 5461.3 8192 4096
PW_GRID| Information for grid number 10
PW_GRID| Number of the reference grid 9
PW_GRID| Grid distributed over 48 processors
PW_GRID| Real space group dimensions 6 8
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 66.7
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -20 19 Points: 40
PW_GRID| Bounds 2 -20 19 Points: 40
PW_GRID| Bounds 3 -20 19 Points: 40
PW_GRID| Volume element (a.u.^3) 0.1548E-01 Volume (a.u.^3) 990.7073
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 1333.3 1440 1240
PW_GRID| G-Rays 33.3 36 31
PW_GRID| Real Space Points 1333.3 1400 1200
PW_GRID| Information for grid number 11
PW_GRID| Number of the reference grid 9
PW_GRID| Grid distributed over 48 processors
PW_GRID| Real space group dimensions 6 8
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 22.2
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -12 11 Points: 24
PW_GRID| Bounds 2 -12 11 Points: 24
PW_GRID| Bounds 3 -12 11 Points: 24
PW_GRID| Volume element (a.u.^3) 0.7167E-01 Volume (a.u.^3) 990.7073
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 288.0 336 264
PW_GRID| G-Rays 12.0 14 11
PW_GRID| Real Space Points 288.0 288 288
PW_GRID| Information for grid number 12
PW_GRID| Number of the reference grid 9
PW_GRID| Grid distributed over 48 processors
PW_GRID| Real space group dimensions 6 8
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 7.4
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -7 7 Points: 15
PW_GRID| Bounds 2 -7 7 Points: 15
PW_GRID| Bounds 3 -7 7 Points: 15
PW_GRID| Volume element (a.u.^3) 0.2935 Volume (a.u.^3) 990.7073
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 70.3 105 45
PW_GRID| G-Rays 4.7 7 3
PW_GRID| Real Space Points 70.3 90 30
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 9
RS_GRID| Bounds 1 -32 31 Points: 64
RS_GRID| Bounds 2 -32 31 Points: 64
RS_GRID| Bounds 3 -32 31 Points: 64
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 10
RS_GRID| Bounds 1 -20 19 Points: 40
RS_GRID| Bounds 2 -20 19 Points: 40
RS_GRID| Bounds 3 -20 19 Points: 40
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 11
RS_GRID| Bounds 1 -12 11 Points: 24
RS_GRID| Bounds 2 -12 11 Points: 24
RS_GRID| Bounds 3 -12 11 Points: 24
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 12
RS_GRID| Bounds 1 -7 7 Points: 15
RS_GRID| Bounds 2 -7 7 Points: 15
RS_GRID| Bounds 3 -7 7 Points: 15
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
Number of electrons: 32
Number of occupied orbitals: 16
Number of molecular orbitals: 16
Number of orbital functions: 104
Number of independent orbital functions: 104
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 0
B(1) = 2.000000
B(2) = -1.000000
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 215
HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 239027678973
HFX_MEM_INFO| Number of sph. ERI's calculated: 18922881
HFX_MEM_INFO| Number of sph. ERI's stored in-core: 18319527
HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0
HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0
HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 23
HFX_MEM_INFO| Whereof max-vals [MiB]: 1
HFX_MEM_INFO| Total compression factor ERI's RAM: 6.10
HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0
HFX_MEM_INFO| Total compression factor ERI's disk: 0.00
HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0
HFX_MEM_INFO| Size of buffers [MiB]: 0
HFX_MEM_INFO| Number of periodic image cells considered: 823
HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 268
1 OT DIIS 0.15E+00 32.2 0.00270371 -31.5466365274 -3.15E+01
2 OT DIIS 0.15E+00 0.4 0.00100553 -31.5478866426 -1.25E-03
3 OT DIIS 0.15E+00 0.4 0.00004485 -31.5480886838 -2.02E-04
4 OT DIIS 0.15E+00 0.4 0.00000527 -31.5480890341 -3.50E-07
5 OT DIIS 0.15E+00 0.4 0.00000315 -31.5480890349 -7.84E-10
6 OT DIIS 0.15E+00 0.4 0.00000071 -31.5480890347 1.29E-10
*** SCF run converged in 6 steps ***
Electronic density on regular grids: -32.0000000000 -0.0000000000
Core density on regular grids: 31.9999999945 -0.0000000055
Total charge density on r-space grids: -0.0000000056
Total charge density g-space grids: -0.0000000056
Overlap energy of the core charge distribution: 0.00000000023726
Self energy of the core charge distribution: -82.06393942512820
Core Hamiltonian energy: 18.74147635715043
Hartree energy: 42.27249092171080
Exchange-correlation energy: -8.27304977736946
Hartree-Fock Exchange energy: -2.22506711133969
Total energy: -31.54808903473886
outer SCF iter = 1 RMS gradient = 0.71E-06 energy = -31.5480890347
outer SCF loop converged in 1 iterations or 6 steps
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Si 1 4.000031 -0.000031
2 Si 1 3.999945 0.000055
3 Si 1 3.999954 0.000046
4 Si 1 4.000011 -0.000011
5 Si 1 3.999986 0.000014
6 Si 1 3.999971 0.000029
7 Si 1 4.000034 -0.000034
8 Si 1 4.000067 -0.000067
# Total charge 32.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Si 1 4.000 4.000 0.000
2 Si 1 4.000 4.000 0.000
3 Si 1 4.000 4.000 0.000
4 Si 1 4.000 4.000 -0.000
5 Si 1 4.000 4.000 0.000
6 Si 1 4.000 4.000 -0.000
7 Si 1 4.000 4.000 -0.000
8 Si 1 4.000 4.000 -0.000
Total Charge -0.000
!-----------------------------------------------------------------------------!
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.31359348 -0.13397650 -0.13397568 -0.13397344
-0.13397316 -0.13397108 -0.13397059 0.06378499
0.06378590 0.06378690 0.06378709 0.06378780
0.06378857 0.18387411 0.18387693 0.18387754
Fermi Energy [eV] : 5.003562
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
HFX_MEM_INFO| Number of cart. primitive DERIV's calculated: 3327424468764
HFX_MEM_INFO| Number of sph. DERIV's calculated: 223341924
HFX_MEM_INFO| Number of sph. DERIV's stored in-core: 0
HFX_MEM_INFO| Number of sph. DERIV's calculated on the fly: 223341924
HFX_MEM_INFO| Total memory consumption DERIV's RAM [MiB]: 0
HFX_MEM_INFO| Whereof max-vals [MiB]: 1
HFX_MEM_INFO| Total compression factor DERIV's RAM: 0.00
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.548089034856204
-------- Informations at step = 2 ------------
Optimization Method = BFGS
Total Energy = -31.5480890349
Internal Pressure [bar] = 11118.8349142715
Real energy change = -0.0090238516
Predicted change in energy = -0.0101715053
Scaling factor = 0.0000000000
Step size = 0.2657212082
Trust radius = 0.3779452266
Decrease in energy = YES
Used time = 335.372
Convergence check :
Max. step size = 0.2657212082
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0840271294
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0037556656
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0011875763
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = 11117.8216642715
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 3
--------------------------
CELL| Volume [angstrom^3]: 148.319
CELL| Vector a [angstrom]: 5.293 0.000 0.000 |a| = 5.293
CELL| Vector b [angstrom]: -0.000 5.293 0.000 |b| = 5.293
CELL| Vector c [angstrom]: -0.000 0.000 5.293 |c| = 5.293
CELL| Angle (b,c), alpha [degree]: 90.000
CELL| Angle (a,c), beta [degree]: 90.000
CELL| Angle (a,b), gamma [degree]: 90.000
CELL| Numerically orthorhombic: NO
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 9400 cutoff [a.u.] 200.00
count for grid 2: 52480 cutoff [a.u.] 66.67
count for grid 3: 43880 cutoff [a.u.] 22.22
count for grid 4: 15912 cutoff [a.u.] 7.41
total gridlevel count : 121672
PW_GRID| Information for grid number 13
PW_GRID| Grid distributed over 48 processors
PW_GRID| Real space group dimensions 48 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 200.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -32 31 Points: 64
PW_GRID| Bounds 2 -32 31 Points: 64
PW_GRID| Bounds 3 -32 31 Points: 64
PW_GRID| Volume element (a.u.^3) 0.3818E-02 Volume (a.u.^3) 1000.9045
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 5461.3 5504 5440
PW_GRID| G-Rays 85.3 86 85
PW_GRID| Real Space Points 5461.3 8192 4096
PW_GRID| Information for grid number 14
PW_GRID| Number of the reference grid 13
PW_GRID| Grid distributed over 48 processors
PW_GRID| Real space group dimensions 6 8
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 66.7
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -20 19 Points: 40
PW_GRID| Bounds 2 -20 19 Points: 40
PW_GRID| Bounds 3 -20 19 Points: 40
PW_GRID| Volume element (a.u.^3) 0.1564E-01 Volume (a.u.^3) 1000.9045
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 1333.3 1440 1240
PW_GRID| G-Rays 33.3 36 31
PW_GRID| Real Space Points 1333.3 1400 1200
PW_GRID| Information for grid number 15
PW_GRID| Number of the reference grid 13
PW_GRID| Grid distributed over 48 processors
PW_GRID| Real space group dimensions 6 8
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 22.2
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -12 11 Points: 24
PW_GRID| Bounds 2 -12 11 Points: 24
PW_GRID| Bounds 3 -12 11 Points: 24
PW_GRID| Volume element (a.u.^3) 0.7240E-01 Volume (a.u.^3) 1000.9045
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 288.0 336 264
PW_GRID| G-Rays 12.0 14 11
PW_GRID| Real Space Points 288.0 288 288
PW_GRID| Information for grid number 16
PW_GRID| Number of the reference grid 13
PW_GRID| Grid distributed over 48 processors
PW_GRID| Real space group dimensions 6 8
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 7.4
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -7 7 Points: 15
PW_GRID| Bounds 2 -7 7 Points: 15
PW_GRID| Bounds 3 -7 7 Points: 15
PW_GRID| Volume element (a.u.^3) 0.2966 Volume (a.u.^3) 1000.9045
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 70.3 105 45
PW_GRID| G-Rays 4.7 7 3
PW_GRID| Real Space Points 70.3 90 30
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 13
RS_GRID| Bounds 1 -32 31 Points: 64
RS_GRID| Bounds 2 -32 31 Points: 64
RS_GRID| Bounds 3 -32 31 Points: 64
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 14
RS_GRID| Bounds 1 -20 19 Points: 40
RS_GRID| Bounds 2 -20 19 Points: 40
RS_GRID| Bounds 3 -20 19 Points: 40
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 15
RS_GRID| Bounds 1 -12 11 Points: 24
RS_GRID| Bounds 2 -12 11 Points: 24
RS_GRID| Bounds 3 -12 11 Points: 24
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 16
RS_GRID| Bounds 1 -7 7 Points: 15
RS_GRID| Bounds 2 -7 7 Points: 15
RS_GRID| Bounds 3 -7 7 Points: 15
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
Number of electrons: 32
Number of occupied orbitals: 16
Number of molecular orbitals: 16
Number of orbital functions: 104
Number of independent orbital functions: 104
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 1
B(1) = 2.500000
B(2) = -2.000000
B(3) = 0.500000
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 215
HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 233265846682
HFX_MEM_INFO| Number of sph. ERI's calculated: 18923199
HFX_MEM_INFO| Number of sph. ERI's stored in-core: 18246705
HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0
HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0
HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 23
HFX_MEM_INFO| Whereof max-vals [MiB]: 1
HFX_MEM_INFO| Total compression factor ERI's RAM: 6.06
HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0
HFX_MEM_INFO| Total compression factor ERI's disk: 0.00
HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0
HFX_MEM_INFO| Size of buffers [MiB]: 0
HFX_MEM_INFO| Number of periodic image cells considered: 823
HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 269
1 OT DIIS 0.15E+00 31.2 0.00477749 -31.5436887024 -3.15E+01
2 OT DIIS 0.15E+00 0.4 0.00177531 -31.5475922229 -3.90E-03
3 OT DIIS 0.15E+00 0.4 0.00007812 -31.5482219308 -6.30E-04
4 OT DIIS 0.15E+00 0.4 0.00000876 -31.5482230826 -1.15E-06
5 OT DIIS 0.15E+00 0.4 0.00000522 -31.5482230918 -9.23E-09
6 OT DIIS 0.15E+00 0.4 0.00000059 -31.5482230945 -2.64E-09
*** SCF run converged in 6 steps ***
Electronic density on regular grids: -32.0000000000 -0.0000000000
Core density on regular grids: 31.9999999944 -0.0000000056
Total charge density on r-space grids: -0.0000000056
Total charge density g-space grids: -0.0000000056
Overlap energy of the core charge distribution: 0.00000000019987
Self energy of the core charge distribution: -82.06393942512820
Core Hamiltonian energy: 18.65871136195038
Hartree energy: 42.32386377483037
Exchange-correlation energy: -8.25481259605714
Hartree-Fock Exchange energy: -2.21204621026318
Total energy: -31.54822309446791
outer SCF iter = 1 RMS gradient = 0.59E-06 energy = -31.5482230945
outer SCF loop converged in 1 iterations or 6 steps
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Si 1 3.999920 0.000080
2 Si 1 3.999935 0.000065
3 Si 1 4.000032 -0.000032
4 Si 1 4.000130 -0.000130
5 Si 1 3.999990 0.000010
6 Si 1 3.999896 0.000104
7 Si 1 4.000053 -0.000053
8 Si 1 4.000043 -0.000043
# Total charge 32.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Si 1 4.000 4.000 0.000
2 Si 1 4.000 4.000 -0.000
3 Si 1 4.000 4.000 0.000
4 Si 1 4.000 4.000 -0.000
5 Si 1 4.000 4.000 0.000
6 Si 1 4.000 4.000 0.000
7 Si 1 4.000 4.000 -0.000
8 Si 1 4.000 4.000 -0.000
Total Charge -0.000
!-----------------------------------------------------------------------------!
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.31402080 -0.13594058 -0.13594003 -0.13593828
-0.13593728 -0.13593543 -0.13593526 0.06154069
0.06154140 0.06154208 0.06154221 0.06154287
0.06154342 0.18049454 0.18049595 0.18049656
Fermi Energy [eV] : 4.911561
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
HFX_MEM_INFO| Number of cart. primitive DERIV's calculated: 3225319306320
HFX_MEM_INFO| Number of sph. DERIV's calculated: 223588884
HFX_MEM_INFO| Number of sph. DERIV's stored in-core: 0
HFX_MEM_INFO| Number of sph. DERIV's calculated on the fly: 223588884
HFX_MEM_INFO| Total memory consumption DERIV's RAM [MiB]: 0
HFX_MEM_INFO| Whereof max-vals [MiB]: 1
HFX_MEM_INFO| Total compression factor DERIV's RAM: 0.00
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.548223094565039
-------- Informations at step = 3 ------------
Optimization Method = BFGS
Total Energy = -31.5482230946
Internal Pressure [bar] = -1074.6303907941
Real energy change = -0.0001340597
Predicted change in energy = -0.0001920136
Scaling factor = 0.0000000000
Step size = 0.0340870735
Trust radius = 0.3779452266
Decrease in energy = YES
Used time = 325.939
Convergence check :
Max. step size = 0.0340870735
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0107790638
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0003659327
Conv. limit for gradients = 0.0004500000
Conv. in gradients = YES
RMS gradient = 0.0001157491
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
Pressure Deviation [bar] = -1075.6436407941
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 4
--------------------------
CELL| Volume [angstrom^3]: 148.184
CELL| Vector a [angstrom]: 5.292 0.000 0.000 |a| = 5.292
CELL| Vector b [angstrom]: -0.000 5.292 0.000 |b| = 5.292
CELL| Vector c [angstrom]: -0.000 0.000 5.292 |c| = 5.292
CELL| Angle (b,c), alpha [degree]: 90.000
CELL| Angle (a,c), beta [degree]: 90.000
CELL| Angle (a,b), gamma [degree]: 90.000
CELL| Numerically orthorhombic: NO
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 9400 cutoff [a.u.] 200.00
count for grid 2: 52480 cutoff [a.u.] 66.67
count for grid 3: 43880 cutoff [a.u.] 22.22
count for grid 4: 15912 cutoff [a.u.] 7.41
total gridlevel count : 121672
PW_GRID| Information for grid number 17
PW_GRID| Grid distributed over 48 processors
PW_GRID| Real space group dimensions 48 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 200.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -32 31 Points: 64
PW_GRID| Bounds 2 -32 31 Points: 64
PW_GRID| Bounds 3 -32 31 Points: 64
PW_GRID| Volume element (a.u.^3) 0.3815E-02 Volume (a.u.^3) 999.9966
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 5461.3 5504 5440
PW_GRID| G-Rays 85.3 86 85
PW_GRID| Real Space Points 5461.3 8192 4096
PW_GRID| Information for grid number 18
PW_GRID| Number of the reference grid 17
PW_GRID| Grid distributed over 48 processors
PW_GRID| Real space group dimensions 6 8
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 66.7
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -20 19 Points: 40
PW_GRID| Bounds 2 -20 19 Points: 40
PW_GRID| Bounds 3 -20 19 Points: 40
PW_GRID| Volume element (a.u.^3) 0.1562E-01 Volume (a.u.^3) 999.9966
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 1333.3 1440 1240
PW_GRID| G-Rays 33.3 36 31
PW_GRID| Real Space Points 1333.3 1400 1200
PW_GRID| Information for grid number 19
PW_GRID| Number of the reference grid 17
PW_GRID| Grid distributed over 48 processors
PW_GRID| Real space group dimensions 6 8
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 22.2
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -12 11 Points: 24
PW_GRID| Bounds 2 -12 11 Points: 24
PW_GRID| Bounds 3 -12 11 Points: 24
PW_GRID| Volume element (a.u.^3) 0.7234E-01 Volume (a.u.^3) 999.9966
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 288.0 336 264
PW_GRID| G-Rays 12.0 14 11
PW_GRID| Real Space Points 288.0 288 288
PW_GRID| Information for grid number 20
PW_GRID| Number of the reference grid 17
PW_GRID| Grid distributed over 48 processors
PW_GRID| Real space group dimensions 6 8
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 7.4
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -7 7 Points: 15
PW_GRID| Bounds 2 -7 7 Points: 15
PW_GRID| Bounds 3 -7 7 Points: 15
PW_GRID| Volume element (a.u.^3) 0.2963 Volume (a.u.^3) 999.9966
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 70.3 105 45
PW_GRID| G-Rays 4.7 7 3
PW_GRID| Real Space Points 70.3 90 30
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 17
RS_GRID| Bounds 1 -32 31 Points: 64
RS_GRID| Bounds 2 -32 31 Points: 64
RS_GRID| Bounds 3 -32 31 Points: 64
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 18
RS_GRID| Bounds 1 -20 19 Points: 40
RS_GRID| Bounds 2 -20 19 Points: 40
RS_GRID| Bounds 3 -20 19 Points: 40
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 19
RS_GRID| Bounds 1 -12 11 Points: 24
RS_GRID| Bounds 2 -12 11 Points: 24
RS_GRID| Bounds 3 -12 11 Points: 24
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 20
RS_GRID| Bounds 1 -7 7 Points: 15
RS_GRID| Bounds 2 -7 7 Points: 15
RS_GRID| Bounds 3 -7 7 Points: 15
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
Number of electrons: 32
Number of occupied orbitals: 16
Number of molecular orbitals: 16
Number of orbital functions: 104
Number of independent orbital functions: 104
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 2
B(1) = 2.800000
B(2) = -2.800000
B(3) = 1.200000
B(4) = -0.200000
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 217
HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 231938473296
HFX_MEM_INFO| Number of sph. ERI's calculated: 18894138
HFX_MEM_INFO| Number of sph. ERI's stored in-core: 18299249
HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0
HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0
HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 23
HFX_MEM_INFO| Whereof max-vals [MiB]: 1
HFX_MEM_INFO| Total compression factor ERI's RAM: 6.09
HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0
HFX_MEM_INFO| Total compression factor ERI's disk: 0.00
HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0
HFX_MEM_INFO| Size of buffers [MiB]: 0
HFX_MEM_INFO| Number of periodic image cells considered: 823
HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 271
1 OT DIIS 0.15E+00 31.1 0.00370190 -31.5455483848 -3.15E+01
2 OT DIIS 0.15E+00 0.4 0.00137535 -31.5478912590 -2.34E-03
3 OT DIIS 0.15E+00 0.4 0.00006151 -31.5482691165 -3.78E-04
4 OT DIIS 0.15E+00 0.4 0.00000769 -31.5482698346 -7.18E-07
5 OT DIIS 0.15E+00 0.4 0.00000458 -31.5482698417 -7.07E-09
6 OT DIIS 0.15E+00 0.4 0.00000120 -31.5482698441 -2.37E-09
7 OT DIIS 0.15E+00 0.4 0.00000048 -31.5482698449 -7.79E-10
*** SCF run converged in 7 steps ***
Electronic density on regular grids: -32.0000000000 -0.0000000000
Core density on regular grids: 31.9999999944 -0.0000000056
Total charge density on r-space grids: -0.0000000057
Total charge density g-space grids: -0.0000000057
Overlap energy of the core charge distribution: 0.00000000020294
Self energy of the core charge distribution: -82.06393942512820
Core Hamiltonian energy: 18.66646663421754
Hartree energy: 42.31891629703507
Exchange-correlation energy: -8.25646112407442
Hartree-Fock Exchange energy: -2.21325222710786
Total energy: -31.54826984485494
outer SCF iter = 1 RMS gradient = 0.48E-06 energy = -31.5482698449
outer SCF loop converged in 1 iterations or 7 steps
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Si 1 4.000056 -0.000056
2 Si 1 3.999755 0.000245
3 Si 1 4.000021 -0.000021
4 Si 1 4.000020 -0.000020
5 Si 1 4.000144 -0.000144
6 Si 1 3.999994 0.000006
7 Si 1 3.999926 0.000074
8 Si 1 4.000084 -0.000084
# Total charge 32.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Si 1 4.000 4.000 0.000
2 Si 1 4.000 4.000 0.000
3 Si 1 4.000 4.000 0.000
4 Si 1 4.000 4.000 0.000
5 Si 1 4.000 4.000 0.000
6 Si 1 4.000 4.000 -0.000
7 Si 1 4.000 4.000 -0.000
8 Si 1 4.000 4.000 -0.000
Total Charge -0.000
!-----------------------------------------------------------------------------!
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.31398710 -0.13576870 -0.13576833 -0.13576750
-0.13576722 -0.13576584 -0.13576552 0.06174258
0.06174310 0.06174403 0.06174415 0.06174482
0.06174538 0.18079801 0.18079877 0.18079902
Fermi Energy [eV] : 4.919792
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
HFX_MEM_INFO| Number of cart. primitive DERIV's calculated: 3243517470552
HFX_MEM_INFO| Number of sph. DERIV's calculated: 224052396
HFX_MEM_INFO| Number of sph. DERIV's stored in-core: 0
HFX_MEM_INFO| Number of sph. DERIV's calculated on the fly: 224052396
HFX_MEM_INFO| Total memory consumption DERIV's RAM [MiB]: 0
HFX_MEM_INFO| Whereof max-vals [MiB]: 1
HFX_MEM_INFO| Total compression factor DERIV's RAM: 0.00
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.548269844967887
-------- Informations at step = 4 ------------
Optimization Method = BFGS
Total Energy = -31.5482698450
Internal Pressure [bar] = 32.5057675918
Real energy change = -0.0000467504
Predicted change in energy = -0.0000016605
Scaling factor = 0.0000000000
Step size = 0.0030257228
Trust radius = 0.3779452266
Decrease in energy = YES
Used time = 326.392
Convergence check :
Max. step size = 0.0030257228
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0009567968
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = YES
Max. gradient = 0.0000109462
Conv. limit for gradients = 0.0004500000
Conv. in gradients = YES
RMS gradient = 0.0000049594
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
Pressure Deviation [bar] = 31.4925175918
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = YES
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 5
--------------------------
CELL| Volume [angstrom^3]: 148.188
CELL| Vector a [angstrom]: 5.292 0.000 0.000 |a| = 5.292
CELL| Vector b [angstrom]: -0.000 5.292 0.000 |b| = 5.292
CELL| Vector c [angstrom]: -0.000 0.000 5.292 |c| = 5.292
CELL| Angle (b,c), alpha [degree]: 90.000
CELL| Angle (a,c), beta [degree]: 90.000
CELL| Angle (a,b), gamma [degree]: 90.000
CELL| Numerically orthorhombic: NO
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 9400 cutoff [a.u.] 200.00
count for grid 2: 52480 cutoff [a.u.] 66.67
count for grid 3: 43880 cutoff [a.u.] 22.22
count for grid 4: 15912 cutoff [a.u.] 7.41
total gridlevel count : 121672
PW_GRID| Information for grid number 21
PW_GRID| Grid distributed over 48 processors
PW_GRID| Real space group dimensions 48 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 200.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -32 31 Points: 64
PW_GRID| Bounds 2 -32 31 Points: 64
PW_GRID| Bounds 3 -32 31 Points: 64
PW_GRID| Volume element (a.u.^3) 0.3815E-02 Volume (a.u.^3) 1000.0223
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 5461.3 5504 5440
PW_GRID| G-Rays 85.3 86 85
PW_GRID| Real Space Points 5461.3 8192 4096
PW_GRID| Information for grid number 22
PW_GRID| Number of the reference grid 21
PW_GRID| Grid distributed over 48 processors
PW_GRID| Real space group dimensions 6 8
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 66.7
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -20 19 Points: 40
PW_GRID| Bounds 2 -20 19 Points: 40
PW_GRID| Bounds 3 -20 19 Points: 40
PW_GRID| Volume element (a.u.^3) 0.1563E-01 Volume (a.u.^3) 1000.0223
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 1333.3 1440 1240
PW_GRID| G-Rays 33.3 36 31
PW_GRID| Real Space Points 1333.3 1400 1200
PW_GRID| Information for grid number 23
PW_GRID| Number of the reference grid 21
PW_GRID| Grid distributed over 48 processors
PW_GRID| Real space group dimensions 6 8
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 22.2
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -12 11 Points: 24
PW_GRID| Bounds 2 -12 11 Points: 24
PW_GRID| Bounds 3 -12 11 Points: 24
PW_GRID| Volume element (a.u.^3) 0.7234E-01 Volume (a.u.^3) 1000.0223
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 288.0 336 264
PW_GRID| G-Rays 12.0 14 11
PW_GRID| Real Space Points 288.0 288 288
PW_GRID| Information for grid number 24
PW_GRID| Number of the reference grid 21
PW_GRID| Grid distributed over 48 processors
PW_GRID| Real space group dimensions 6 8
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 7.4
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -7 7 Points: 15
PW_GRID| Bounds 2 -7 7 Points: 15
PW_GRID| Bounds 3 -7 7 Points: 15
PW_GRID| Volume element (a.u.^3) 0.2963 Volume (a.u.^3) 1000.0223
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 70.3 105 45
PW_GRID| G-Rays 4.7 7 3
PW_GRID| Real Space Points 70.3 90 30
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 21
RS_GRID| Bounds 1 -32 31 Points: 64
RS_GRID| Bounds 2 -32 31 Points: 64
RS_GRID| Bounds 3 -32 31 Points: 64
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 22
RS_GRID| Bounds 1 -20 19 Points: 40
RS_GRID| Bounds 2 -20 19 Points: 40
RS_GRID| Bounds 3 -20 19 Points: 40
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 23
RS_GRID| Bounds 1 -12 11 Points: 24
RS_GRID| Bounds 2 -12 11 Points: 24
RS_GRID| Bounds 3 -12 11 Points: 24
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 24
RS_GRID| Bounds 1 -7 7 Points: 15
RS_GRID| Bounds 2 -7 7 Points: 15
RS_GRID| Bounds 3 -7 7 Points: 15
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
Number of electrons: 32
Number of occupied orbitals: 16
Number of molecular orbitals: 16
Number of orbital functions: 104
Number of independent orbital functions: 104
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 219
HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 233283628828
HFX_MEM_INFO| Number of sph. ERI's calculated: 18927234
HFX_MEM_INFO| Number of sph. ERI's stored in-core: 18284004
HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0
HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0
HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 24
HFX_MEM_INFO| Whereof max-vals [MiB]: 1
HFX_MEM_INFO| Total compression factor ERI's RAM: 6.05
HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0
HFX_MEM_INFO| Total compression factor ERI's disk: 0.00
HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0
HFX_MEM_INFO| Size of buffers [MiB]: 0
HFX_MEM_INFO| Number of periodic image cells considered: 823
HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 273
1 OT DIIS 0.15E+00 31.2 0.00209594 -31.5473545138 -3.15E+01
2 OT DIIS 0.15E+00 0.4 0.00077907 -31.5481061816 -7.52E-04
3 OT DIIS 0.15E+00 0.4 0.00003412 -31.5482277039 -1.22E-04
4 OT DIIS 0.15E+00 0.4 0.00000694 -31.5482279225 -2.19E-07
5 OT DIIS 0.15E+00 0.4 0.00000312 -31.5482279272 -4.71E-09
6 OT DIIS 0.15E+00 0.4 0.00000124 -31.5482279293 -2.08E-09
7 OT DIIS 0.15E+00 0.4 0.00000060 -31.5482279300 -6.48E-10
*** SCF run converged in 7 steps ***
Electronic density on regular grids: -32.0000000000 -0.0000000000
Core density on regular grids: 31.9999999944 -0.0000000056
Total charge density on r-space grids: -0.0000000057
Total charge density g-space grids: -0.0000000057
Overlap energy of the core charge distribution: 0.00000000020285
Self energy of the core charge distribution: -82.06393942512820
Core Hamiltonian energy: 18.66577169539300
Hartree energy: 42.31947862487601
Exchange-correlation energy: -8.25637655616875
Hartree-Fock Exchange energy: -2.21316226913309
Total energy: -31.54822792995817
outer SCF iter = 1 RMS gradient = 0.60E-06 energy = -31.5482279300
outer SCF loop converged in 1 iterations or 7 steps
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Si 1 4.000442 -0.000442
2 Si 1 4.000023 -0.000023
3 Si 1 4.000233 -0.000233
4 Si 1 4.000030 -0.000030
5 Si 1 4.000200 -0.000200
6 Si 1 3.999569 0.000431
7 Si 1 3.999789 0.000211
8 Si 1 3.999714 0.000286
# Total charge 32.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Si 1 4.000 4.000 0.000
2 Si 1 4.000 4.000 0.000
3 Si 1 4.000 4.000 0.000
4 Si 1 4.000 4.000 0.000
5 Si 1 4.000 4.000 0.000
6 Si 1 4.000 4.000 -0.000
7 Si 1 4.000 4.000 -0.000
8 Si 1 4.000 4.000 -0.000
Total Charge -0.000
!-----------------------------------------------------------------------------!
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.31398564 -0.13577071 -0.13577016 -0.13576906
-0.13576850 -0.13576751 -0.13576712 0.06173300
0.06173355 0.06173462 0.06173477 0.06173517
0.06173563 0.18078390 0.18078418 0.18078500
Fermi Energy [eV] : 4.919410
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
HFX_MEM_INFO| Number of cart. primitive DERIV's calculated: 3251480577036
HFX_MEM_INFO| Number of sph. DERIV's calculated: 224384268
HFX_MEM_INFO| Number of sph. DERIV's stored in-core: 0
HFX_MEM_INFO| Number of sph. DERIV's calculated on the fly: 224384268
HFX_MEM_INFO| Total memory consumption DERIV's RAM [MiB]: 0
HFX_MEM_INFO| Whereof max-vals [MiB]: 1
HFX_MEM_INFO| Total compression factor DERIV's RAM: 0.00
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.548227930115434
-------- Informations at step = 5 ------------
Optimization Method = BFGS
Total Energy = -31.5482279301
Internal Pressure [bar] = -45.4123108118
Real energy change = 0.0000419149
Predicted change in energy = -0.0000000016
Scaling factor = 0.0000000000
Step size = 0.0000859053
Trust radius = 0.3779452266
Decrease in energy = NO
Used time = 326.629
Convergence check :
Max. step size = 0.0000859053
Conv. limit for step size = 0.0030000000
Convergence in step size = YES
RMS step size = 0.0000273183
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = YES
Max. gradient = 0.0000158955
Conv. limit for gradients = 0.0004500000
Conv. in gradients = YES
RMS gradient = 0.0000061117
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
Pressure Deviation [bar] = -46.4255608118
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = YES
---------------------------------------------------
*******************************************************************************
*** GEOMETRY OPTIMIZATION COMPLETED ***
*******************************************************************************
Reevaluating energy at the minimum
CELL| Volume [angstrom^3]: 148.188
CELL| Vector a [angstrom]: 5.292 0.000 0.000 |a| = 5.292
CELL| Vector b [angstrom]: -0.000 5.292 0.000 |b| = 5.292
CELL| Vector c [angstrom]: -0.000 0.000 5.292 |c| = 5.292
CELL| Angle (b,c), alpha [degree]: 90.000
CELL| Angle (a,c), beta [degree]: 90.000
CELL| Angle (a,b), gamma [degree]: 90.000
CELL| Numerically orthorhombic: NO
Number of electrons: 32
Number of occupied orbitals: 16
Number of molecular orbitals: 16
Number of orbital functions: 104
Number of independent orbital functions: 104
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 220
HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 232882451464
HFX_MEM_INFO| Number of sph. ERI's calculated: 18927318
HFX_MEM_INFO| Number of sph. ERI's stored in-core: 18288977
HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0
HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0
HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 23
HFX_MEM_INFO| Whereof max-vals [MiB]: 1
HFX_MEM_INFO| Total compression factor ERI's RAM: 6.09
HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0
HFX_MEM_INFO| Total compression factor ERI's disk: 0.00
HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0
HFX_MEM_INFO| Size of buffers [MiB]: 0
HFX_MEM_INFO| Number of periodic image cells considered: 823
HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 275
1 OT DIIS 0.15E+00 31.1 0.00043559 -31.5481891017 -3.15E+01
2 OT DIIS 0.15E+00 0.4 0.00016233 -31.5482215828 -3.25E-05
3 OT DIIS 0.15E+00 0.4 0.00000856 -31.5482268614 -5.28E-06
4 OT DIIS 0.15E+00 0.4 0.00000467 -31.5482268752 -1.38E-08
5 OT DIIS 0.15E+00 0.4 0.00000196 -31.5482268777 -2.52E-09
6 OT DIIS 0.15E+00 0.4 0.00000084 -31.5482268790 -1.26E-09
*** SCF run converged in 6 steps ***
Electronic density on regular grids: -32.0000000000 -0.0000000000
Core density on regular grids: 31.9999999944 -0.0000000056
Total charge density on r-space grids: -0.0000000057
Total charge density g-space grids: -0.0000000057
Overlap energy of the core charge distribution: 0.00000000020285
Self energy of the core charge distribution: -82.06393942512820
Core Hamiltonian energy: 18.66578247633694
Hartree energy: 42.31946925639861
Exchange-correlation energy: -8.25637764941370
Hartree-Fock Exchange energy: -2.21316153735930
Total energy: -31.54822687896282
outer SCF iter = 1 RMS gradient = 0.84E-06 energy = -31.5482268790
outer SCF loop converged in 1 iterations or 6 steps
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Si 1 3.999970 0.000030
2 Si 1 3.999953 0.000047
3 Si 1 4.000002 -0.000002
4 Si 1 4.000032 -0.000032
5 Si 1 4.000026 -0.000026
6 Si 1 3.999977 0.000023
7 Si 1 3.999997 0.000003
8 Si 1 4.000043 -0.000043
# Total charge 32.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Si 1 4.000 4.000 0.000
2 Si 1 4.000 4.000 0.000
3 Si 1 4.000 4.000 0.000
4 Si 1 4.000 4.000 -0.000
5 Si 1 4.000 4.000 -0.000
6 Si 1 4.000 4.000 -0.000
7 Si 1 4.000 4.000 -0.000
8 Si 1 4.000 4.000 -0.000
Total Charge -0.000
!-----------------------------------------------------------------------------!
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.31398499 -0.13577165 -0.13577087 -0.13576982
-0.13576943 -0.13576831 -0.13576744 0.06173335
0.06173432 0.06173501 0.06173530 0.06173548
0.06173612 0.18078510 0.18078541 0.18078610
Fermi Energy [eV] : 4.919440
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.548226878962815
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 16 x 16 x 16 4513792 100.0% 0.0% 0.0%
flops 16 x 16 x 13 15335424 100.0% 0.0% 0.0%
flops 26 x 16 x 16 19062784 100.0% 0.0% 0.0%
flops 13 x 13 x 16 30955392 100.0% 0.0% 0.0%
flops 26 x 16 x 13 53993472 100.0% 0.0% 0.0%
flops 13 x 16 x 13 75106304 100.0% 0.0% 0.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 198.967168E+06 100.0% 0.0% 0.0%
flops max/rank 57.749728E+06 100.0% 0.0% 0.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 28891 100.0% 0.0% 0.0%
number of processed stacks 21152 100.0% 0.0% 0.0%
average stack size 1.4 0.0 0.0
marketing flops 223.469856E+06
-------------------------------------------------------------------------------
# multiplications 1737
max memory usage/rank 342.597632E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 1667520
MPI messages size (bytes):
total size 523.647488E+06
min size 0.000000E+00
max size 3.328000E+03
average size 314.027710E+00
MPI breakdown and total messages size (bytes):
size <= 128 1459664 0
128 < size <= 8192 207856 523647488
8192 < size <= 32768 0 0
32768 < size <= 131072 0 0
131072 < size <= 4194304 0 0
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
*** WARNING in dbcsr_mm.F:295 :: Using a non-square number of MPI ranks ***
*** might lead to poor performance. Used ranks: 48 Suggested: 49 100 ***
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 412
MP_Bcast 7 12.
MP_Allreduce 9114 8.
MP_Alltoall 12018 5287.
MP_Wait 138960
MP_ISend 77446 381.
MP_IRecv 76552 295.
MP_Memory 109614
-------------------------------------------------------------------------------
MEMORY| Estimated peak process memory [MiB] 374
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 11312 cutoff [a.u.] 200.00
count for grid 2: 58304 cutoff [a.u.] 66.67
count for grid 3: 59344 cutoff [a.u.] 22.22
count for grid 4: 24336 cutoff [a.u.] 7.41
total gridlevel count : 153296
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 24
MP_Bcast 1125 309188.
MP_Allreduce 3510 201.
MP_Sync 1224
MP_Alltoall 3194 1374026.
MP_ISendRecv 68573 20621.
MP_Wait 69197
MP_comm_split 134
MP_ISend 7496 63.
MP_IRecv 7480 63.
MP_Recv 101 1243.
MP_Write_All 7 77541.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- R E F E R E N C E S -
- -
-------------------------------------------------------------------------------
CP2K version 7.1, the CP2K developers group (2019).
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Robust Periodic Hartree-Fock Exchange for Large-Scale Simulations Using
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VandeVondele, J; Hutter, J.
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JOURNAL OF CHEMICAL PHYSICS, 120 (16), 7274-7280 (2004).
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JOURNAL OF COMPUTATIONAL CHEMISTRY, 25 (3), 335-342 (2004).
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A hybrid Gaussian and plane wave density functional scheme.
https://dx.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://dx.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.
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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 0.017 0.019 1860.546 1860.546
cp_cell_opt 1 2.0 0.000 0.001 1860.353 1860.355
geoopt_bfgs 1 3.0 0.002 0.003 1860.353 1860.354
cp_eval_at 7 4.0 0.001 0.002 1859.453 1859.453
rebuild_ks_matrix 76 9.7 0.000 0.000 1851.864 1851.865
qs_ks_build_kohn_sham_matrix 76 10.7 0.009 0.009 1851.864 1851.865
hfx_ks_matrix 76 11.7 0.003 0.003 1835.930 1835.945
qs_forces 6 5.0 0.001 0.001 1826.219 1826.220
qs_ks_update_qs_env_forces 6 6.0 0.000 0.000 1632.864 1632.864
derivatives_four_center 6 10.0 0.150 0.160 1630.750 1630.759
derivatives_four_center_main 6 11.0 0.001 0.006 1630.590 1630.595
derivatives_four_center_bin 584 12.0 1579.750 1616.714 1579.750 1616.714
qs_energies 7 5.9 0.001 0.001 226.324 226.324
scf_env_do_scf 7 6.9 0.001 0.001 225.108 225.108
qs_ks_update_qs_env 78 8.9 0.001 0.001 219.004 219.004
init_scf_loop 8 7.9 0.001 0.001 206.878 206.878
integrate_four_center 76 12.7 0.217 0.231 205.175 205.182
integrate_four_center_main 76 13.7 0.007 0.009 199.376 203.030
integrate_four_center_bin 8064 14.7 199.369 203.024 199.369 203.024
mp_sum_lv 50 9.1 50.839 80.070 50.839 80.070
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The number of warnings for this run is : 2
-------------------------------------------------------------------------------
**** **** ****** ** PROGRAM ENDED AT 2021-04-09 17:24:39.228
***** ** *** *** ** PROGRAM RAN ON gadi-cpu-clx-2310.gadi.nci.org
** **** ****** PROGRAM RAN BY hm1876
***** ** ** ** ** PROGRAM PROCESS ID 150721
**** ** ******* ** PROGRAM STOPPED IN /scratch/ad73/hm1876/Si/cp2k-8.1/HSE/
c_cell/cell_opt
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