[CP2K-user] [CP2K:16930] Quite high converged cutoff in all-electron calculation
Yongnian Qi
yunai238471 at gmail.com
Mon May 9 12:12:32 UTC 2022
Dear CP2K users,
I did a convergence test for silica(SiO2) using all-electron
calculation, and I got a quiet high converged cutoff (~1400 Ry) using GAPW
method. The basis used are 6-31G* in EMSL_BASIS_SETS and pcseg-2 of ADMM.
Could you please take a look at it and offer me suggestions to lower the
cutoff? I have append ouput files and posted the input,
Greetings,
Yongnian, Qi
@SET project silica
@SET lib /home/yunai/M/E/SW/abInitio/cp2k/data/
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME ${lib}EMSL_BASIS_SETS
POTENTIAL_FILE_NAME ${lib}POTENTIAL
&POISSON
PERIODIC XYZ
&END POISSON
&MGRID
CUTOFF 800
REL_CUTOFF 70
NGRIDS 4
&END MGRID
&QS
METHOD GAPW
EPS_DEFAULT 1.0E-10
EXTRAPOLATION ASPC
EXTRAPOLATION_ORDER 3
&END QS
&SCF
SCF_GUESS ATOMIC #ATOMIC
EPS_SCF 1.0E-6
MAX_SCF 100
&SMEAR ON
METHOD FERMI_DIRAC
ELECTRONIC_TEMPERATURE [K] 300
&END SMEAR
ADDED_MOS 100
&DIAGONALIZATION ON
ALGORITHM STANDARD
&END DIAGONALIZATION
&MIXING ON
METHOD BROYDEN_MIXING
ALPHA 0.4
# BETA 0.5
NBROYDEN 8
&END MIXING
&END SCF
&XC
&XC_FUNCTIONAL BLYP
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&KIND Si
ELEMENT Si
BASIS_SET 6-31G**
POTENTIAL ALL
&END KIND
&KIND O
ELEMENT O
BASIS_SET 6-31G**
POTENTIAL ALL
&END KIND
&CELL
SYMMETRY CUBIC
A 9.7455633333 0.0 0.0
B 0.0 9.7455633333 0.0
C 0.0 0.0 9.7455633333
PERIODIC XYZ
&END CELL
&COORD
O 2.7623936770 1.1137089509 1.6066876713
O 0.7356406653 2.1620228603 3.0361303865
Si 1.5304329216 2.1663388392 1.6201749328
O 2.1611027748 3.6247590288 1.3778772374
O 0.4771825457 1.8728089580 0.4439819695
Si 3.1116787748 4.7328010726 2.0595450356
O 3.3398644261 4.4458724425 3.6352291657
O 0.1270867544 3.0550850906 5.4393291440
O 3.9419645493 3.7984593035 6.0724237956
O 1.8125652629 1.1555188032 6.0587535735
Si 4.5749371264 4.0562467406 4.6150432346
O 4.2209518137 0.2024218305 5.5072125827
O 1.7606021213 3.4293517879 7.4747736997
O -0.2393841186 1.7614657701 7.6464234290
Si 0.8870879147 2.3400853460 6.6579592354
Si 3.0276193444 4.4076720098 7.2613483139
O 3.8937667585 4.4469244314 8.6068027497
O 2.3541934146 6.1404600110 1.8909536216
O -0.1510841561 6.9275503716 2.6199882599
Si 1.0903689604 7.0981208036 1.6067500379
O 1.6183890189 8.6032946232 1.8211843582
O 0.5527082293 6.8724776780 0.0998574069
Si 3.0746197814 9.2866247259 1.7850569966
O 3.9093635388 8.9469248092 3.1131160577
O 4.5738417203 4.7157916949 1.3637765344
O 3.9413455061 8.7662272645 0.5161904160
O 0.7909354039 6.2243201162 4.9819467535
O 2.2150485098 8.2938588799 5.8645698984
Si 1.4534705265 6.9268570999 6.2712148148
O 2.5449034946 5.9204147174 6.9208632358
O 0.2612757810 7.2891739574 7.2994708402
Si 4.4742182203 9.4566496378 8.8987446776
O 3.2043255332 9.6942893869 7.9237510834
Si 2.8563965372 9.7060931753 6.3395469239
O 6.2715397969 1.9820633297 1.7619455845
Si 6.3716860047 1.9672415320 0.1580264828
O 6.2313329977 0.3313026593 3.7874773722
Si 9.3906054025 2.9813537251 3.9078255520
O 5.3214660859 2.7416025592 4.0803483450
O 7.9461117570 2.2832099838 3.7987331647
Si 6.4602662916 1.8680222375 3.3520889825
O 9.2536741476 4.5149786180 3.4110977981
Si 9.3149559538 1.1133731944 9.1066267486
O 6.2481184898 3.5067554443 9.4012946979
Si 5.1441421200 4.6839056498 9.5929570832
O 5.1504752948 1.1351640314 9.2485730410
O 7.7569502782 1.2663799887 9.4786927189
Si 6.4512813548 6.5189274958 5.2237888900
Si 9.3115993328 6.0463065346 3.9375335741
O 5.6803262812 5.2221590949 4.6856986549
Si 4.9840432668 9.1903545424 4.2924078131
O 5.5938407987 7.8014279538 4.8006801089
O 7.9330633460 6.5399536968 4.5989225537
O 7.9118825374 7.5476872460 8.8478692562
Si 6.4613240569 7.1534197148 8.2858208905
Si 9.4995036873 7.7563524417 8.7527939165
O 5.8289959156 6.1070268707 9.3234506615
O 5.5378138826 8.4757003887 8.1819820998
O 6.5661104574 6.4615582121 6.8329636201
O 9.7886737380 9.3189204480 9.0335420807
&END COORD
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT silica
RUN_TYPE ENERGY
PRINT_LEVEL MEDIUM
&END GLOBAL
[image: cutoff.png]
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DBCSR| CPU Multiplication driver XSMM
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Multiplicative factor virtual images 1
DBCSR| Use multiplication densification T
DBCSR| Multiplication size stacks 3
DBCSR| Use memory pool for CPU allocation F
DBCSR| Number of 3D layers SINGLE
DBCSR| Use MPI memory allocation F
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
DBCSR| MPI: My node id 0
DBCSR| MPI: Number of nodes 16
DBCSR| OMP: Current number of threads 1
DBCSR| OMP: Max number of threads 1
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00
**** **** ****** ** PROGRAM STARTED AT 2022-05-09 19:14:04.964
***** ** *** *** ** PROGRAM STARTED ON yunai
** **** ****** PROGRAM STARTED BY yunai
***** ** ** ** ** PROGRAM PROCESS ID 68996
**** ** ******* ** PROGRAM STARTED IN /home/yunai/M/D/cp2k/scripts/cellOpt/
a-silica/natom/9/density/0/cutoff/02/
wfn1
CP2K| version string: CP2K version 10.0 (Development Version)
CP2K| source code revision number: git:9901c36
CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel mpi3 scalapack cosma xsmm
CP2K| spglib sirius libvori libbqb
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Wed Mar 23 07:56:42 EDT 2022
CP2K| Program compiled on yunai
CP2K| Program compiled for local
CP2K| Data directory path /home/yunai/E/SW/abInitio/cp2k/data
CP2K| Input file name inp.silica
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name /home/yunai/M/E/SW/abInitio/cp2k/data/EM
GLOBAL| Potential file name /home/yunai/M/E/SW/abInitio/cp2k/data/PO
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name silica
GLOBAL| Run type ENERGY
GLOBAL| FFT library FFTW3
GLOBAL| Diagonalization library ELPA
GLOBAL| Minimum number of eigenvectors for ELPA usage 16
GLOBAL| Orthonormality check for eigenvectors DISABLED
GLOBAL| Matrix multiplication library COSMA
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Grid backend AUTO
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 16
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) default
GLOBAL| CPU model name Intel(R) Xeon(R) CPU E5-2678 v3 @ 2.50GHz
GLOBAL| CPUID 1002
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 65590112 65590112 65590112 65590112
MEMORY| MemFree 55059904 55059904 55059904 55059904
MEMORY| Buffers 28 28 28 28
MEMORY| Cached 1799704 1799704 1799704 1799704
MEMORY| Slab 264652 264652 264652 264652
MEMORY| SReclaimable 75868 75868 75868 75868
MEMORY| MemLikelyFree 56935504 56935504 56935504 56935504
*** 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]: 925.594669
CELL_TOP| Vector a [angstrom 9.746 0.000 0.000 |a| = 9.745563
CELL_TOP| Vector b [angstrom 0.000 9.746 0.000 |b| = 9.745563
CELL_TOP| Vector c [angstrom 0.000 0.000 9.746 |c| = 9.745563
CELL_TOP| Angle (b,c), alpha [degree]: 90.000000
CELL_TOP| Angle (a,c), beta [degree]: 90.000000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000000
CELL_TOP| Requested initial symmetry: CUBIC
CELL_TOP| Numerically orthorhombic: YES
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 925.594669
CELL| Vector a [angstrom]: 9.746 0.000 0.000 |a| = 9.745563
CELL| Vector b [angstrom]: 0.000 9.746 0.000 |b| = 9.745563
CELL| Vector c [angstrom]: 0.000 0.000 9.746 |c| = 9.745563
CELL| Angle (b,c), alpha [degree]: 90.000000
CELL| Angle (a,c), beta [degree]: 90.000000
CELL| Angle (a,b), gamma [degree]: 90.000000
CELL| Requested initial symmetry: CUBIC
CELL| Numerically orthorhombic: YES
CELL_REF| Volume [angstrom^3]: 925.594669
CELL_REF| Vector a [angstrom 9.746 0.000 0.000 |a| = 9.745563
CELL_REF| Vector b [angstrom 0.000 9.746 0.000 |b| = 9.745563
CELL_REF| Vector c [angstrom 0.000 0.000 9.746 |c| = 9.745563
CELL_REF| Angle (b,c), alpha [degree]: 90.000000
CELL_REF| Angle (a,c), beta [degree]: 90.000000
CELL_REF| Angle (a,b), gamma [degree]: 90.000000
CELL_REF| Requested initial symmetry: CUBIC
CELL_REF| Numerically orthorhombic: YES
*******************************************************************************
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** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000-2022) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
*******************************************************************************
DFT| Spin restricted Kohn-Sham (RKS) calculation RKS
DFT| Multiplicity 1
DFT| Number of spin states 1
DFT| Charge 0
DFT| Self-interaction correction (SIC) NO
DFT| Cutoffs: density 1.000000E-10
DFT| gradient 1.000000E-10
DFT| tau 1.000000E-10
DFT| cutoff_smoothing_range 0.000000E+00
DFT| XC density smoothing NONE
DFT| XC derivatives PW
FUNCTIONAL| BECKE88:
FUNCTIONAL| A. Becke, Phys. Rev. A 38, 3098 (1988) {LDA version}
FUNCTIONAL| LYP:
FUNCTIONAL| C. Lee, W. Yang, R.G. Parr, Phys. Rev. B, 37, 785 (1988) {LDA versi
FUNCTIONAL| on}
QS| Method: GAPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 4
QS| Density cutoff [a.u.]: 400.0
QS| Multi grid cutoff [a.u.]: 1) grid level 400.0
QS| 2) grid level 133.3
QS| 3) grid level 44.4
QS| 4) grid level 14.8
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 35.0
QS| Interaction thresholds: eps_pgf_orb: 1.0E-05
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-12
QS| eps_rho_gspace: 1.0E-10
QS| eps_rho_rspace: 1.0E-10
QS| eps_gvg_rspace: 1.0E-05
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 1.0E-07
QS| GAPW| eps_fit: 1.0E-04
QS| GAPW| eps_iso: 1.0E-12
QS| GAPW| eps_svd: 1.0E-08
QS| GAPW| eps_cpc: 1.0E-10
QS| GAPW| atom-r-grid: quadrature: GC_LOG
QS| GAPW| atom-s-grid: max l : 4
QS| GAPW| max_l_rho0 : 2
ATOMIC KIND INFORMATION
1. Atomic kind: O Number of atoms: 40
Orbital Basis Set 6-31G**
Number of orbital shell sets: 4
Number of orbital shells: 6
Number of primitive Cartesian functions: 11
Number of Cartesian basis functions: 15
Number of spherical basis functions: 14
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 5484.671700 0.831735
825.234950 1.530807
188.046960 2.477149
52.964500 3.256280
16.897570 2.792894
5.799635 0.954938
2 1 1s 15.539616 -0.617934
3.599934 -0.275721
1.013762 0.814208
2 2 2px 15.539616 3.116946
3.599934 2.401437
1.013762 1.054361
2 2 2py 15.539616 3.116946
3.599934 2.401437
1.013762 1.054361
2 2 2pz 15.539616 3.116946
3.599934 2.401437
1.013762 1.054361
3 1 1s 0.270006 0.266956
3 2 2px 0.270006 0.277432
3 2 2py 0.270006 0.277432
3 2 2pz 0.270006 0.277432
4 1 1dx2 0.800000 1.113825
4 1 1dxy 0.800000 1.929201
4 1 1dxz 0.800000 1.929201
4 1 1dy2 0.800000 1.113825
4 1 1dyz 0.800000 1.929201
4 1 1dz2 0.800000 1.113825
Atomic covalent radius [Angstrom]: 0.730
Atomic van der Waals radius [Angstrom]: 1.520
The atoms of this atomic kind are PAW atoms (GAPW):
Hard Gaussian function radius: 1.512
Rho0 radius: 1.512
Maximum GTO radius used for PAW projector construction: 24.566
GAPW Soft Basis Set 6-31G**_soft
Number of orbital shell sets: 4
Number of orbital shells: 6
Number of primitive Cartesian functions: 4
Number of Cartesian basis functions: 15
Number of spherical basis functions: 14
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s
2 1 1s 3.599934 -0.275721
1.013762 0.814208
2 2 2px 3.599934 2.401437
1.013762 1.054361
2 2 2py 3.599934 2.401437
1.013762 1.054361
2 2 2pz 3.599934 2.401437
1.013762 1.054361
3 1 1s 0.270006 0.266956
3 2 2px 0.270006 0.277432
3 2 2py 0.270006 0.277432
3 2 2pz 0.270006 0.277432
4 1 1dx2 0.800000 1.113825
4 1 1dxy 0.800000 1.929201
4 1 1dxz 0.800000 1.929201
4 1 1dy2 0.800000 1.113825
4 1 1dyz 0.800000 1.929201
4 1 1dz2 0.800000 1.113825
AE Potential information for ALL
Description: All-electron potential
Krack, Parrinello, PCCP 2, 2105 (2000)
Gaussian exponent of the core charge distribution: 8.154466
Electronic configuration (s p d ...): 4 4 0
2. Atomic kind: Si Number of atoms: 20
Orbital Basis Set 6-31G**
Number of orbital shell sets: 5
Number of orbital shells: 8
Number of primitive Cartesian functions: 17
Number of Cartesian basis functions: 19
Number of spherical basis functions: 18
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 16115.900000 1.997524
2425.580000 3.677450
553.867000 5.927625
156.340000 7.755812
50.068300 6.518410
17.017800 1.940769
2 1 1s 292.718000 -0.140262
69.873100 -0.615161
22.336300 -0.841996
8.150390 0.321662
3.134580 1.012452
1.225430 0.347775
2 2 2px 292.718000 7.659758
69.873100 9.406959
22.336300 9.324807
8.150390 6.451848
3.134580 2.673189
1.225430 0.480353
2 2 2py 292.718000 7.659758
69.873100 9.406959
22.336300 9.324807
8.150390 6.451848
3.134580 2.673189
1.225430 0.480353
2 2 2pz 292.718000 7.659758
69.873100 9.406959
22.336300 9.324807
8.150390 6.451848
3.134580 2.673189
1.225430 0.480353
3 1 1s 1.727380 -0.262701
0.572922 0.002026
0.222192 0.253298
3 2 2px 1.727380 -0.050231
0.572922 0.180138
0.222192 0.174102
3 2 2py 1.727380 -0.050231
0.572922 0.180138
0.222192 0.174102
3 2 2pz 1.727380 -0.050231
0.572922 0.180138
0.222192 0.174102
4 1 1s 0.077837 0.105027
4 2 2px 0.077837 0.058603
4 2 2py 0.077837 0.058603
4 2 2pz 0.077837 0.058603
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
Atomic covalent radius [Angstrom]: 1.110
Atomic van der Waals radius [Angstrom]: 2.100
The atoms of this atomic kind are PAW atoms (GAPW):
Hard Gaussian function radius: 1.512
Rho0 radius: 1.512
Maximum GTO radius used for PAW projector construction: 24.566
GAPW Soft Basis Set 6-31G**_soft
Number of orbital shell sets: 5
Number of orbital shells: 8
Number of primitive Cartesian functions: 7
Number of Cartesian basis functions: 19
Number of spherical basis functions: 18
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s
2 1 1s 3.134580 1.012452
1.225430 0.347775
2 2 2px 3.134580 2.673189
1.225430 0.480353
2 2 2py 3.134580 2.673189
1.225430 0.480353
2 2 2pz 3.134580 2.673189
1.225430 0.480353
3 1 1s 1.727380 -0.262701
0.572922 0.002026
0.222192 0.253298
3 2 2px 1.727380 -0.050231
0.572922 0.180138
0.222192 0.174102
3 2 2py 1.727380 -0.050231
0.572922 0.180138
0.222192 0.174102
3 2 2pz 1.727380 -0.050231
0.572922 0.180138
0.222192 0.174102
4 1 1s 0.077837 0.105027
4 2 2px 0.077837 0.058603
4 2 2py 0.077837 0.058603
4 2 2pz 0.077837 0.058603
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
AE Potential information for ALL
Description: All-electron potential
Krack, Parrinello, PCCP 2, 2105 (2000)
Gaussian exponent of the core charge distribution: 2.582645
Electronic configuration (s p d ...): 6 8 0
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 2
- Atoms: 60
- Shell sets: 260
- Shells: 400
- Primitive Cartesian functions: 780
- Cartesian basis functions: 980
- Spherical basis functions: 920
Maximum angular momentum of the orbital basis functions: 2
MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom
Atom Kind Element X Y Z Z(eff) Mass
1 1 O 8 2.762394 1.113709 1.606688 8.0000 15.9994
2 1 O 8 0.735641 2.162023 3.036130 8.0000 15.9994
3 2 Si 14 1.530433 2.166339 1.620175 14.0000 28.0855
4 1 O 8 2.161103 3.624759 1.377877 8.0000 15.9994
5 1 O 8 0.477183 1.872809 0.443982 8.0000 15.9994
6 2 Si 14 3.111679 4.732801 2.059545 14.0000 28.0855
7 1 O 8 3.339864 4.445872 3.635229 8.0000 15.9994
8 1 O 8 0.127087 3.055085 5.439329 8.0000 15.9994
9 1 O 8 3.941965 3.798459 6.072424 8.0000 15.9994
10 1 O 8 1.812565 1.155519 6.058754 8.0000 15.9994
11 2 Si 14 4.574937 4.056247 4.615043 14.0000 28.0855
12 1 O 8 4.220952 0.202422 5.507213 8.0000 15.9994
13 1 O 8 1.760602 3.429352 7.474774 8.0000 15.9994
14 1 O 8 -0.239384 1.761466 7.646423 8.0000 15.9994
15 2 Si 14 0.887088 2.340085 6.657959 14.0000 28.0855
16 2 Si 14 3.027619 4.407672 7.261348 14.0000 28.0855
17 1 O 8 3.893767 4.446924 8.606803 8.0000 15.9994
18 1 O 8 2.354193 6.140460 1.890954 8.0000 15.9994
19 1 O 8 -0.151084 6.927550 2.619988 8.0000 15.9994
20 2 Si 14 1.090369 7.098121 1.606750 14.0000 28.0855
21 1 O 8 1.618389 8.603295 1.821184 8.0000 15.9994
22 1 O 8 0.552708 6.872478 0.099857 8.0000 15.9994
23 2 Si 14 3.074620 9.286625 1.785057 14.0000 28.0855
24 1 O 8 3.909364 8.946925 3.113116 8.0000 15.9994
25 1 O 8 4.573842 4.715792 1.363777 8.0000 15.9994
26 1 O 8 3.941346 8.766227 0.516190 8.0000 15.9994
27 1 O 8 0.790935 6.224320 4.981947 8.0000 15.9994
28 1 O 8 2.215049 8.293859 5.864570 8.0000 15.9994
29 2 Si 14 1.453471 6.926857 6.271215 14.0000 28.0855
30 1 O 8 2.544903 5.920415 6.920863 8.0000 15.9994
31 1 O 8 0.261276 7.289174 7.299471 8.0000 15.9994
32 2 Si 14 4.474218 9.456650 8.898745 14.0000 28.0855
33 1 O 8 3.204326 9.694289 7.923751 8.0000 15.9994
34 2 Si 14 2.856397 9.706093 6.339547 14.0000 28.0855
35 1 O 8 6.271540 1.982063 1.761946 8.0000 15.9994
36 2 Si 14 6.371686 1.967242 0.158026 14.0000 28.0855
37 1 O 8 6.231333 0.331303 3.787477 8.0000 15.9994
38 2 Si 14 9.390605 2.981354 3.907826 14.0000 28.0855
39 1 O 8 5.321466 2.741603 4.080348 8.0000 15.9994
40 1 O 8 7.946112 2.283210 3.798733 8.0000 15.9994
41 2 Si 14 6.460266 1.868022 3.352089 14.0000 28.0855
42 1 O 8 9.253674 4.514979 3.411098 8.0000 15.9994
43 2 Si 14 9.314956 1.113373 9.106627 14.0000 28.0855
44 1 O 8 6.248118 3.506755 9.401295 8.0000 15.9994
45 2 Si 14 5.144142 4.683906 9.592957 14.0000 28.0855
46 1 O 8 5.150475 1.135164 9.248573 8.0000 15.9994
47 1 O 8 7.756950 1.266380 9.478693 8.0000 15.9994
48 2 Si 14 6.451281 6.518927 5.223789 14.0000 28.0855
49 2 Si 14 9.311599 6.046307 3.937534 14.0000 28.0855
50 1 O 8 5.680326 5.222159 4.685699 8.0000 15.9994
51 2 Si 14 4.984043 9.190355 4.292408 14.0000 28.0855
52 1 O 8 5.593841 7.801428 4.800680 8.0000 15.9994
53 1 O 8 7.933063 6.539954 4.598923 8.0000 15.9994
54 1 O 8 7.911883 7.547687 8.847869 8.0000 15.9994
55 2 Si 14 6.461324 7.153420 8.285821 14.0000 28.0855
56 2 Si 14 9.499504 7.756352 8.752794 14.0000 28.0855
57 1 O 8 5.828996 6.107027 9.323451 8.0000 15.9994
58 1 O 8 5.537814 8.475700 8.181982 8.0000 15.9994
59 1 O 8 6.566110 6.461558 6.832964 8.0000 15.9994
60 1 O 8 9.788674 9.318920 9.033542 8.0000 15.9994
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 100
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
added MOs 100 0
--------------------------------------------------------
Mixing method: BROYDEN_MIXING
charge density mixing in g-space
--------------------------------------------------------
Smear method: FERMI_DIRAC
Electronic temperature [K]: 300.0
Electronic temperature [a.u.]: 9.50E-04
Accuracy threshold: 1.00E-10
--------------------------------------------------------
No outer SCF
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 16 processors
PW_GRID| Real space group dimensions 16 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 400.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -90 89 Points: 180
PW_GRID| Bounds 2 -90 89 Points: 180
PW_GRID| Bounds 3 -90 89 Points: 180
PW_GRID| Volume element (a.u.^3) 0.1071E-02 Volume (a.u.^3) 6246.2225
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 364500.0 364500 364500
PW_GRID| G-Rays 2025.0 2025 2025
PW_GRID| Real Space Points 364500.0 388800 356400
PW_GRID| Information for grid number 2
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 16 processors
PW_GRID| Real space group dimensions 16 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 133.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -48 47 Points: 96
PW_GRID| Bounds 2 -48 47 Points: 96
PW_GRID| Bounds 3 -48 47 Points: 96
PW_GRID| Volume element (a.u.^3) 0.7060E-02 Volume (a.u.^3) 6246.2225
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 55296.0 55392 55200
PW_GRID| G-Rays 576.0 577 575
PW_GRID| Real Space Points 55296.0 55296 55296
PW_GRID| Information for grid number 3
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 16 processors
PW_GRID| Real space group dimensions 16 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 44.4
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -30 29 Points: 60
PW_GRID| Bounds 2 -30 29 Points: 60
PW_GRID| Bounds 3 -30 29 Points: 60
PW_GRID| Volume element (a.u.^3) 0.2892E-01 Volume (a.u.^3) 6246.2225
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 13500.0 13560 13440
PW_GRID| G-Rays 225.0 226 224
PW_GRID| Real Space Points 13500.0 14400 10800
PW_GRID| Information for grid number 4
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 16 processors
PW_GRID| Real space group dimensions 16 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 14.8
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -16 15 Points: 32
PW_GRID| Bounds 2 -16 15 Points: 32
PW_GRID| Bounds 3 -16 15 Points: 32
PW_GRID| Volume element (a.u.^3) 0.1906 Volume (a.u.^3) 6246.2225
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 2048.0 2080 2016
PW_GRID| G-Rays 64.0 65 63
PW_GRID| Real Space Points 2048.0 2048 2048
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -90 89 Points: 180
RS_GRID| Bounds 2 -90 89 Points: 180
RS_GRID| Bounds 3 -90 89 Points: 180
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 33
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 33
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 111.0 111 111
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 111.0 111 111
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -48 47 Points: 96
RS_GRID| Bounds 2 -48 47 Points: 96
RS_GRID| Bounds 3 -48 47 Points: 96
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -30 29 Points: 60
RS_GRID| Bounds 2 -30 29 Points: 60
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 4
RS_GRID| Bounds 1 -16 15 Points: 32
RS_GRID| Bounds 2 -16 15 Points: 32
RS_GRID| Bounds 3 -16 15 Points: 32
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
Number of electrons: 600
Number of occupied orbitals: 300
Number of molecular orbitals: 400
Number of orbital functions: 920
Number of independent orbital functions: 920
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: O
Electronic structure
Total number of core electrons 0.00
Total number of valence electrons 8.00
Total number of electrons 8.00
Multiplicity not specified
S 2.00 2.00
P 4.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.655772 -74.365044926440
2 0.591398 -74.373070150969
3 0.314610E-02 -74.426128066435
4 0.143414E-03 -74.426129509314
5 0.146756E-07 -74.426129512300
Energy components [Hartree] Total Energy :: -74.426129512300
Band Energy :: -40.441471787778
Kinetic Energy :: 74.391638252483
Potential Energy :: -148.817767764783
Virial (-V/T) :: 2.000463644310
Core Energy :: -103.093738293088
XC Energy :: -7.797708756806
Coulomb Energy :: 36.465317537594
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -18.744688 -510.068901
2 0 2.000 -0.849262 -23.109589
1 1 4.000 -0.313393 -8.527858
Total Electron Density at R=0: 291.748413
Guess for atomic kind: Si
Electronic structure
Total number of core electrons 0.00
Total number of valence electrons 14.00
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 0.381377 -288.143361238870
2 0.682372E-01 -288.153788010660
3 0.786114E-02 -288.154399730893
4 0.106678E-03 -288.154454801284
5 0.873758E-07 -288.154454806863
Energy components [Hartree] Total Energy :: -288.154454806863
Band Energy :: -162.563864308438
Kinetic Energy :: 288.482358683115
Potential Energy :: -576.636813489979
Virial (-V/T) :: 1.998863348602
Core Energy :: -400.449421902793
XC Energy :: -19.587512943874
Coulomb Energy :: 131.882480039803
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -65.155459 -1772.970207
2 0 2.000 -5.064968 -137.824795
3 0 2.000 -0.393558 -10.709271
1 1 6.000 -3.506525 -95.417395
2 1 2.000 -0.148372 -4.037398
Total Electron Density at R=0: 1655.706482
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
600 599.999 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Diag. 0.40E+00 1.1 0.67318981 -8816.9391962621 -8.82E+03
2 Broy./Diag. 0.40E+00 1.4 0.19792416 -8762.0678995357 5.49E+01
3 Broy./Diag. 0.40E+00 1.4 0.03287478 -8815.3570373815 -5.33E+01
4 Broy./Diag. 0.40E+00 1.4 0.04520648 -8801.1823692724 1.42E+01
5 Broy./Diag. 0.40E+00 1.4 0.01818675 -8807.4949950855 -6.31E+00
6 Broy./Diag. 0.40E+00 1.5 0.00143435 -8802.8262190006 4.67E+00
7 Broy./Diag. 0.40E+00 1.5 0.00283945 -8802.3632802910 4.63E-01
8 Broy./Diag. 0.40E+00 1.5 0.00052034 -8801.7626588704 6.01E-01
9 Broy./Diag. 0.40E+00 1.5 0.00036716 -8801.9614703368 -1.99E-01
10 Broy./Diag. 0.40E+00 1.5 0.00002455 -8802.0678523080 -1.06E-01
11 Broy./Diag. 0.40E+00 1.5 0.00011592 -8802.0835885298 -1.57E-02
12 Broy./Diag. 0.40E+00 1.5 0.00006124 -8802.1070623045 -2.35E-02
13 Broy./Diag. 0.40E+00 1.5 0.00001174 -8802.0893242605 1.77E-02
14 Broy./Diag. 0.40E+00 1.5 0.00001003 -8802.0904354534 -1.11E-03
15 Broy./Diag. 0.40E+00 1.5 0.00000549 -8802.0885233472 1.91E-03
16 Broy./Diag. 0.40E+00 1.5 0.00000039 -8802.0901145059 -1.59E-03
*** SCF run converged in 16 steps ***
Electronic density on regular grids: -416.1348976731 183.8651023269
Core density on regular grids: 600.0000000000 0.0000000000
Hard and soft densities (Lebedev): -751.7884712663 -567.9233889381
Total Rho_soft + Rho1_hard - Rho1_soft -599.9999800013
Total charge density (r-space): 0.0000199987
Total Rho_soft + Rho0_soft (g-space): 0.0000024480
Overlap energy of the core charge distribution: 0.00000470979349
Self energy of the core charge distribution: -5429.61295400929248
Core Hamiltonian energy: -3480.36439128438451
Hartree energy: 914.38352222857770
Exchange-correlation energy: -259.37234079196458
GAPW| Exc from hard and soft atomic rho1: -507.74541710137191
GAPW| local Eh = 1 center integrals: -39.37853825725314
Electronic entropic energy: -0.00000000000000
Fermi energy: 0.20502048233020
Total energy: -8802.09011450589423
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 O 1 8.563104 -0.563104
2 O 1 8.547153 -0.547153
3 Si 2 12.951688 1.048312
4 O 1 8.533874 -0.533874
5 O 1 8.493377 -0.493377
6 Si 2 12.913677 1.086323
7 O 1 8.565934 -0.565934
8 O 1 8.512850 -0.512850
9 O 1 8.540980 -0.540980
10 O 1 8.534207 -0.534207
11 Si 2 12.952359 1.047641
12 O 1 8.559302 -0.559302
13 O 1 8.541977 -0.541977
14 O 1 8.508194 -0.508194
15 Si 2 12.938022 1.061978
16 Si 2 12.928217 1.071783
17 O 1 8.507067 -0.507067
18 O 1 8.529251 -0.529251
19 O 1 8.515280 -0.515280
20 Si 2 12.928859 1.071141
21 O 1 8.542868 -0.542868
22 O 1 8.530546 -0.530546
23 Si 2 12.917865 1.082135
24 O 1 8.515392 -0.515392
25 O 1 8.559940 -0.559940
26 O 1 8.560203 -0.560203
27 O 1 8.535950 -0.535950
28 O 1 8.539351 -0.539351
29 Si 2 12.954025 1.045975
30 O 1 8.546289 -0.546289
31 O 1 8.518378 -0.518378
32 Si 2 12.938379 1.061621
33 O 1 8.563465 -0.563465
34 Si 2 12.911773 1.088227
35 O 1 8.500299 -0.500299
36 Si 2 12.958564 1.041436
37 O 1 8.523780 -0.523780
38 Si 2 12.962668 1.037332
39 O 1 8.509595 -0.509595
40 O 1 8.475616 -0.475616
41 Si 2 12.994457 1.005543
42 O 1 8.553395 -0.553395
43 Si 2 12.982810 1.017190
44 O 1 8.537398 -0.537398
45 Si 2 12.922424 1.077576
46 O 1 8.529159 -0.529159
47 O 1 8.493332 -0.493332
48 Si 2 13.022588 0.977412
49 Si 2 12.930540 1.069460
50 O 1 8.502006 -0.502006
51 Si 2 12.931683 1.068317
52 O 1 8.468213 -0.468213
53 O 1 8.482045 -0.482045
54 O 1 8.484783 -0.484783
55 Si 2 12.972736 1.027264
56 Si 2 12.974157 1.025843
57 O 1 8.495266 -0.495266
58 O 1 8.532823 -0.532823
59 O 1 8.525871 -0.525871
60 O 1 8.533997 -0.533997
# Total charge 600.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 O 1 8.000 7.768 0.232
2 O 1 8.000 7.768 0.232
3 Si 2 14.000 14.493 -0.493
4 O 1 8.000 7.756 0.244
5 O 1 8.000 7.733 0.267
6 Si 2 14.000 14.481 -0.481
7 O 1 8.000 7.775 0.225
8 O 1 8.000 7.745 0.255
9 O 1 8.000 7.758 0.242
10 O 1 8.000 7.754 0.246
11 Si 2 14.000 14.502 -0.502
12 O 1 8.000 7.773 0.227
13 O 1 8.000 7.761 0.239
14 O 1 8.000 7.750 0.250
15 Si 2 14.000 14.493 -0.493
16 Si 2 14.000 14.488 -0.488
17 O 1 8.000 7.736 0.264
18 O 1 8.000 7.742 0.258
19 O 1 8.000 7.757 0.243
20 Si 2 14.000 14.483 -0.483
21 O 1 8.000 7.765 0.235
22 O 1 8.000 7.762 0.238
23 Si 2 14.000 14.487 -0.487
24 O 1 8.000 7.741 0.259
25 O 1 8.000 7.772 0.228
26 O 1 8.000 7.777 0.223
27 O 1 8.000 7.755 0.245
28 O 1 8.000 7.762 0.238
29 Si 2 14.000 14.491 -0.491
30 O 1 8.000 7.766 0.234
31 O 1 8.000 7.751 0.249
32 Si 2 14.000 14.483 -0.483
33 O 1 8.000 7.774 0.226
34 Si 2 14.000 14.473 -0.473
35 O 1 8.000 7.739 0.261
36 Si 2 14.000 14.490 -0.490
37 O 1 8.000 7.762 0.238
38 Si 2 14.000 14.493 -0.493
39 O 1 8.000 7.739 0.261
40 O 1 8.000 7.729 0.271
41 Si 2 14.000 14.509 -0.509
42 O 1 8.000 7.771 0.229
43 Si 2 14.000 14.508 -0.508
44 O 1 8.000 7.774 0.226
45 Si 2 14.000 14.479 -0.479
46 O 1 8.000 7.756 0.244
47 O 1 8.000 7.738 0.262
48 Si 2 14.000 14.521 -0.521
49 Si 2 14.000 14.485 -0.485
50 O 1 8.000 7.740 0.260
51 Si 2 14.000 14.498 -0.498
52 O 1 8.000 7.723 0.277
53 O 1 8.000 7.730 0.270
54 O 1 8.000 7.734 0.266
55 Si 2 14.000 14.504 -0.504
56 Si 2 14.000 14.496 -0.496
57 O 1 8.000 7.735 0.265
58 O 1 8.000 7.757 0.243
59 O 1 8.000 7.754 0.246
60 O 1 8.000 7.756 0.244
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -8802.090114505894235
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 18 x 18 x 112 243855360 0.0% 100.0% 0.0%
flops 18 x 14 x 112 360364032 0.0% 100.0% 0.0%
flops 14 x 18 x 112 362170368 0.0% 100.0% 0.0%
flops 14 x 14 x 112 563376128 0.0% 100.0% 0.0%
flops 18 x 18 x 96 627056640 0.0% 100.0% 0.0%
flops 18 x 14 x 96 926650368 0.0% 100.0% 0.0%
flops 14 x 18 x 96 931295232 0.0% 100.0% 0.0%
flops 14 x 14 x 96 1448681472 0.0% 100.0% 0.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 5.463450E+09 0.0% 100.0% 0.0%
flops max/rank 361.472000E+06 0.0% 100.0% 0.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 115968 0.0% 100.0% 0.0%
number of processed stacks 4096 0.0% 100.0% 0.0%
average stack size 0.0 28.3 0.0
marketing flops 8.125440E+09
-------------------------------------------------------------------------------
# multiplications 16
max memory usage/rank 481.681408E+06
# max total images/rank 1
# max 3D layers 1
# MPI messages exchanged 1536
MPI messages size (bytes):
total size 282.624000E+06
min size 176.640000E+03
max size 206.080000E+03
average size 184.000000E+03
MPI breakdown and total messages size (bytes):
size <= 128 0 0
128 < size <= 8192 0 0
8192 < size <= 32768 0 0
32768 < size <= 131072 0 0
131072 < size <= 4194304 1536 282624000
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 9 12.
MP_Allreduce 148 12.
MP_Alltoall 460 140974.
MP_ISend 256 70334.
MP_IRecv 256 66654.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- GRID STATISTICS -
- -
-------------------------------------------------------------------------------
LP KERNEL BACKEND COUNT PERCENT
2 collocate ortho REF 445893 34.53%
2 integrate ortho REF 419664 32.50%
3 collocate ortho REF 184875 14.32%
3 integrate ortho REF 174000 13.47%
4 collocate ortho REF 17646 1.37%
4 integrate ortho REF 16608 1.29%
2 collocate general REF 15360 1.19%
2 integrate general REF 15360 1.19%
0 collocate general REF 960 0.07%
0 integrate general REF 960 0.07%
-------------------------------------------------------------------------------
MEMORY| Estimated peak process memory [MiB] 486
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 97736 cutoff [a.u.] 400.00
count for grid 2: 23522 cutoff [a.u.] 133.33
count for grid 3: 23424 cutoff [a.u.] 44.44
count for grid 4: 9125 cutoff [a.u.] 14.81
total gridlevel count : 153807
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 2037 211244.
MP_Allreduce 3647 19555.
MP_Sync 20
MP_Alltoall 353 14148324.
MP_ISendRecv 1485 191317.
MP_Wait 3026
MP_ISend 1340 885516.
MP_IRecv 1340 885468.
MP_Recv 12 235520.
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- R E F E R E N C E S -
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CP2K version 10.0 (Development Version), the CP2K developers group (2022).
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
Heinecke, A; Henry, G; Hutchinson, M; Pabst, H.
Proceedings of Intl. Supercomputing Conference, 981-991 (2016).
LIBXSMM: Accelerating Small Matrix Multiplications
by Runtime Code Generation.
https://doi.org/10.1109/SC.2016.83
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
Marek, A; Blum, V; Johanni, R; Havu, V; Lang, B; Auckenthaler, T;
Heinecke, A; Bungartz, H; Lederer, H.
Journal of Physics: Condensed Matter, 26 (21), (2014).
The ELPA library: scalable parallel eigenvalue solutions for
electronic structure
theory and computational science.
https://doi.org/10.1088/0953-8984/26/21/213201
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
Lippert, G; Hutter, J; Parrinello, M.
THEORETICAL CHEMISTRY ACCOUNTS, 103 (2), 124-140 (1999).
The Gaussian and augmented-plane-wave density functional method for ab
initio molecular dynamics simulations.
https://doi.org/10.1007/s002140050523
Krack, M; Parrinello, M.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2 (10), 2105-2112 (2000).
All-electron ab-initio molecular dynamics.
https://doi.org/10.1039/b001167n
BECKE, AD. PHYSICAL REVIEW A, 38 (6), 3098-3100 (1988).
DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT
ASYMPTOTIC-BEHAVIOR.
https://doi.org/10.1103/PhysRevA.38.3098
LEE, CT; YANG, WT; PARR, RG.
PHYSICAL REVIEW B, 37 (2), 785-789 (1988).
DEVELOPMENT OF THE COLLE-SALVETTI CORRELATION-ENERGY FORMULA INTO A
FUNCTIONAL OF THE ELECTRON-DENSITY.
https://doi.org/10.1103/PhysRevB.37.785
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SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.008 0.022 24.510 24.510
qs_energies 1 2.0 0.000 0.000 24.314 24.314
scf_env_do_scf 1 3.0 0.000 0.000 23.739 23.741
scf_env_do_scf_inner_loop 16 4.0 0.000 0.001 23.739 23.741
qs_ks_update_qs_env 16 5.0 0.000 0.000 15.932 15.974
rebuild_ks_matrix 16 6.0 0.000 0.000 15.928 15.970
qs_ks_build_kohn_sham_matrix 16 7.0 0.002 0.003 15.928 15.970
pw_transfer 356 9.9 0.023 0.025 9.764 9.809
fft_wrap_pw1pw2 308 11.0 0.003 0.004 9.630 9.673
fft_wrap_pw1pw2_400 209 12.3 0.749 0.781 9.451 9.492
qs_vxc_create 16 8.0 0.000 0.000 7.295 7.295
xc_vxc_pw_create 16 9.0 0.081 0.102 7.295 7.295
fft3d_ps 308 13.0 4.582 4.838 7.073 7.158
xc_pw_derive 96 11.0 0.001 0.001 4.954 5.035
qs_rho_update_rho 17 5.0 0.000 0.000 4.640 4.640
calculate_rho_elec 17 6.0 0.027 0.029 4.165 4.165
xc_rho_set_and_dset_create 16 10.0 0.418 0.459 3.841 3.952
rs_pw_transfer 166 9.4 0.002 0.003 3.481 3.546
xc_pw_divergence 16 10.0 0.001 0.001 3.293 3.354
sum_up_and_integrate 16 8.0 0.022 0.023 3.055 3.056
integrate_v_rspace 16 9.0 0.000 0.000 3.033 3.034
density_rs2pw 17 7.0 0.001 0.001 2.656 2.725
gspace_mixing 15 5.0 0.024 0.026 2.146 2.146
prepare_gapw_den 16 8.0 0.000 0.000 1.939 1.943
potential_pw2rs 16 10.0 0.002 0.002 1.790 1.792
put_rho0_on_grid 16 9.0 0.050 0.058 1.645 1.649
rs_pw_transfer_PW2RS_400 33 10.9 0.891 0.902 1.574 1.629
rs_pw_transfer_RS2PW_400 34 9.9 0.912 0.946 1.578 1.625
grid_collocate_task_list 17 7.0 1.450 1.525 1.450 1.525
x_to_yz 160 14.2 0.941 1.008 1.399 1.456
broyden_mixing 15 6.0 1.402 1.411 1.417 1.425
qs_scf_new_mos 16 5.0 0.000 0.000 1.283 1.318
grid_integrate_task_list 16 10.0 1.205 1.239 1.205 1.239
integrate_vhg0_rspace 16 8.0 0.067 0.070 1.191 1.202
yz_to_x 148 13.8 0.581 0.644 1.085 1.192
mp_alltoall_z22v 308 15.0 0.962 1.176 0.962 1.176
mp_waitany 1340 11.4 1.049 1.153 1.049 1.153
eigensolver 16 6.0 0.001 0.001 1.122 1.123
pw_scatter_p 160 13.2 0.920 0.952 0.920 0.952
cp_fm_diag_elpa 16 7.0 0.000 0.000 0.912 0.913
cp_fm_diag_elpa_base 16 8.0 0.896 0.901 0.911 0.912
pw_gather_p 148 12.8 0.866 0.888 0.866 0.888
xc_functional_eval 288 10.1 0.001 0.001 0.817 0.871
calculate_vxc_atom 16 8.0 0.092 0.099 0.845 0.846
gaVxcgb_GC 64 9.0 0.553 0.701 0.553 0.701
lyp_lda_eval 144 11.1 0.476 0.514 0.476 0.514
pw_derive 96 12.0 0.473 0.491 0.473 0.491
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The number of warnings for this run is : 0
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**** **** ****** ** PROGRAM ENDED AT 2022-05-09 19:14:29.896
***** ** *** *** ** PROGRAM RAN ON yunai
** **** ****** PROGRAM RAN BY yunai
***** ** ** ** ** PROGRAM PROCESS ID 68996
**** ** ******* ** PROGRAM STOPPED IN /home/yunai/M/D/cp2k/scripts/cellOpt/
a-silica/natom/9/density/0/cutoff/02/
wfn1
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