[CP2K-user] Convergence issue for GAPW without ADMM
ma...@gmail.com
ma455... at gmail.com
Fri May 7 01:00:21 UTC 2021
Hi,
I'm a new user of cp2k 8.1. I'm currently using ALL electron basis set and
GAPW method to do a simple Si supercell calculation. But without ADMM, the
SCF process does not converge. I do not want to use ADMM in this case
because, firstly, the speed is slower than calculations without ADMM and,
secondly, the accuracy is slightly decreased. Could someone please provide
some suggestions on solving this? Thanks!
Regards,
Hongyang
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/jobfs/22005260.gadi-pbs
@SET LT_STORAGE_LOCATION /jobfs/22005260.gadi-pbs
#Generated by Multiwfn
&GLOBAL
PROJECT si-b-01
PRINT_LEVEL MEDIUM
RUN_TYPE CELL_OPT
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&SUBSYS
&CELL
A 1.0898471150775004E+01 0.0000000000000000E+00 0.0000000000000000E+00
B -3.8117101912428706E-05 1.0898446217845642E+01 0.0000000000000000E+00
C -2.6237579067773532E-05 -2.5162429350255187E-06 1.0898419347356937E+01
PERIODIC XYZ
MULTIPLE_UNIT_CELL 1 1 1
&END CELL
&COORD
Si 6.8116615964631122E-01 6.8115308490881210E-01 6.8116046210341841E-01
Si 2.0434399864401636E+00 2.0434589792305093E+00 4.7680475446592450E+00
Si 4.7680579981359994E+00 2.0434493492501256E+00 2.0434628400114381E+00
Si 2.0434362781842412E+00 4.7680615040767114E+00 2.0434491198287286E+00
Si 6.8113612626724318E-01 3.4057574291497028E+00 3.4057468541570985E+00
Si 3.4057478414902898E+00 6.8115833578848073E-01 3.4057412649717720E+00
Si 3.4057559011219856E+00 3.4057660949094397E+00 6.8116125209207490E-01
Si 4.7680617252982351E+00 4.7680601500999424E+00 4.7680640179654681E+00
Si 6.1303818716569447E+00 6.8114823614229503E-01 6.8115315973113177E-01
Si 7.4926961785673729E+00 2.0434372336172593E+00 4.7680510787772592E+00
Si 1.0217311138085909E+01 2.0434591404608256E+00 2.0434478958568829E+00
Si 7.4926726599443061E+00 4.7680658482686562E+00 2.0434428776346234E+00
Si 6.1303849956384333E+00 3.4057696810093065E+00 3.4057618327649335E+00
Si 8.8550119386589063E+00 6.8114893062615078E-01 3.4057383065966915E+00
Si 8.8549871594738132E+00 3.4057485570648374E+00 6.8115931683762299E-01
Si 1.0217292380668434E+01 4.7680639934846658E+00 4.7680586782122338E+00
Si 6.8112117478545964E-01 6.1303770541795801E+00 6.8113531082497225E-01
Si 2.0434303885048637E+00 7.4926854859880638E+00 4.7680608784240439E+00
Si 4.7680437280736339E+00 7.4926869597557761E+00 2.0434488095328889E+00
Si 2.0434154869104626E+00 1.0217295705750578E+01 2.0434506397728533E+00
Si 6.8112147797801970E-01 8.8549941329943014E+00 3.4057671332366501E+00
Si 3.4057479188355568E+00 6.1303561084180709E+00 3.4057627490116169E+00
Si 3.4057394835099499E+00 8.8549834498801108E+00 6.8115297818282616E-01
Si 4.7680278974578183E+00 1.0217304200981735E+01 4.7680482712702048E+00
Si 6.1303688512039827E+00 6.1303922055367810E+00 6.8115808615418028E-01
Si 7.4926680778065240E+00 7.4926643347568342E+00 4.7680614314965206E+00
Si 1.0217291033212556E+01 7.4927010447390483E+00 2.0434420711416803E+00
Si 7.4926445926676806E+00 1.0217286738391504E+01 2.0434524043172622E+00
Si 6.1303381942024266E+00 8.8549800437072044E+00 3.4057667462510706E+00
Si 8.8549746434809187E+00 6.1303706823172606E+00 3.4057489404391301E+00
Si 8.8549766123195752E+00 8.8549930670699002E+00 6.8116322096029647E-01
Si 1.0217276875184004E+01 1.0217294928558037E+01 4.7680744015269632E+00
Si 6.8114238218669032E-01 6.8115789081215883E-01 6.1303501248220460E+00
Si 2.0434374361892060E+00 2.0434501571567996E+00 1.0217282073726491E+01
Si 4.7680590778930867E+00 2.0434498723968000E+00 7.4926696358064273E+00
Si 2.0434243487502188E+00 4.7680588334721348E+00 7.4926730753982245E+00
Si 6.8112397514422351E-01 3.4057748074224925E+00 8.8549662478381208E+00
Si 3.4057368565038484E+00 6.8114695511364776E-01 8.8549724344327601E+00
Si 3.4057509192328825E+00 3.4057579387522132E+00 6.1303668241876794E+00
Si 4.7680429453381690E+00 4.7680623544163740E+00 1.0217286515290901E+01
Si 6.1303708642943278E+00 6.8114613489406772E-01 6.1303592516998604E+00
Si 7.4926642906156919E+00 2.0434572933327391E+00 1.0217274829072428E+01
Si 1.0217299500888059E+01 2.0434600890433430E+00 7.4926536337174863E+00
Si 7.4926801993504348E+00 4.7680701360091531E+00 7.4926591396873263E+00
Si 6.1303419197828752E+00 3.4057744959507583E+00 8.8549742908487161E+00
Si 8.8549834737922328E+00 6.8114188331750192E-01 8.8549531289835119E+00
Si 8.8549905183369297E+00 3.4057657928030212E+00 6.1303432103133879E+00
Si 1.0217272540353342E+01 4.7680744665488604E+00 1.0217253661101724E+01
Si 6.8111535844269266E-01 6.1303783718461817E+00 6.1303691764134989E+00
Si 2.0434110333002975E+00 7.4926743741316209E+00 1.0217253691221332E+01
Si 4.7680414426024971E+00 7.4927009238995117E+00 7.4926664050984053E+00
Si 2.0433952711256969E+00 1.0217288231200023E+01 7.4926502694631942E+00
Si 6.8109161975860977E-01 8.8549876252676221E+00 8.8549678824579239E+00
Si 3.4057182144814750E+00 6.1303788711090803E+00 8.8549559967945761E+00
Si 3.4057111769740493E+00 8.8549970266189462E+00 6.1303601763446212E+00
Si 4.7680092017476543E+00 1.0217294470451273E+01 1.0217271461094844E+01
Si 6.1303615764426294E+00 6.1303707694685858E+00 6.1303698170706493E+00
Si 7.4926602498561943E+00 7.4926684534683403E+00 1.0217262883931616E+01
Si 1.0217270674777277E+01 7.4926944017097092E+00 7.4926568530175652E+00
Si 7.4926481284296207E+00 1.0217285091172663E+01 7.4926683071023286E+00
Si 6.1303468008530935E+00 8.8549965684129237E+00 8.8549902063641337E+00
Si 8.8549783213036903E+00 6.1303832981896598E+00 8.8549656562144552E+00
Si 8.8549623169715090E+00 8.8549809490650286E+00 6.1303700020009710E+00
Si 1.0217248148813935E+01 1.0217297259774741E+01 1.0217261679105803E+01
UNIT angstrom
SCALED F
&END COORD
&KIND Si
ELEMENT Si
BASIS_SET pob-DZVP
#BASIS_SET AUX_FIT pFIT3
POTENTIAL ALL
&END KIND
&END SUBSYS
&DFT
BASIS_SET_FILE_NAME BASIS_pob
#BASIS_SET_FILE_NAME BASIS_ADMM
POTENTIAL_FILE_NAME POTENTIAL
#WFN_RESTART_FILE_NAME si-b-01-RESTART.wfn
CHARGE 0 #Net charge
MULTIPLICITY 1 #Spin multiplicity
&QS
EPS_DEFAULT 1E-14 #This is default. Set all EPS_xxx to values such that the energy will be correct up to this value
METHOD GAPW
&END QS
&POISSON
PERIODIC XYZ #Direction(s) of PBC for calculating electrostatics
PSOLVER PERIODIC #The way to solve Poisson equation
&END POISSON
#&AUXILIARY_DENSITY_MATRIX_METHOD
# METHOD BASIS_PROJECTION
# ADMM_PURIFICATION_METHOD NONE
#&END AUXILIARY_DENSITY_MATRIX_METHOD
&XC
&XC_FUNCTIONAL
&XWPBE
SCALE_X -0.25
SCALE_X0 1.0
OMEGA 0.11
&END XWPBE
&PBE
SCALE_X 0.0
SCALE_C 1.0
&END PBE
&END XC_FUNCTIONAL
&HF
FRACTION 0.25
&SCREENING
EPS_SCHWARZ 1E-10 #Important to improve scaling. The larger the value, the lower the cost and lower the accuracy
SCREEN_ON_INITIAL_P T #Screening on product between maximum of density matrix elements and ERI
EPS_SCHWARZ_FORCES 1E-6
&END SCREENING
&INTERACTION_POTENTIAL
POTENTIAL_TYPE SHORTRANGE
OMEGA 0.11
&END INTERACTION_POTENTIAL
&MEMORY
MAX_MEMORY 10 #Memory(MB) per MPI process for calculating HF exchange
EPS_STORAGE_SCALING 0.1
MAX_DISK_SPACE 8000
STORAGE_LOCATION $LT_STORAGE_LOCATION
&END MEMORY
&END HF
&END XC
&MGRID
CUTOFF 450
REL_CUTOFF 60
&END MGRID
&SCF
MAX_SCF 128
EPS_SCF 1.0E-07 #Convergence threshold of density matrix during SCF
# SCF_GUESS RESTART #Use wavefunction from WFN_RESTART_FILE_NAME file as initial guess
&DIAGONALIZATION
ALGORITHM STANDARD #Algorithm for diagonalization. DAVIDSON is faster for large systems
&END DIAGONALIZATION
&MIXING #How to mix old and new density matrices
METHOD BROYDEN_MIXING #PULAY_MIXING is also a good alternative
ALPHA 0.2 #Default. Mixing 40% of new density matrix with the old one
NBROYDEN 8 #Default is 4. Number of previous steps stored for the actual mixing scheme
&END MIXING
&PRINT
&RESTART #Use "&RESTART OFF" can prevent generating wfn file
BACKUP_COPIES 0 #Maximum number of backup copies of wfn file
&END RESTART
&END PRINT
&END SCF
&PRINT
&MO_CUBES
WRITE_CUBE F
NHOMO 1
NLUMO 1
&END MO_CUBES
&END PRINT
&END DFT
STRESS_TENSOR ANALYTICAL
&END FORCE_EVAL
&MOTION
&CELL_OPT
MAX_ITER 250 #Maximum number of geometry optimization
EXTERNAL_PRESSURE 1.01325 #External pressure for cell optimization (bar)
CONSTRAINT NONE #Can be e.g. Z, XY to fix corresponding cell length
KEEP_ANGLES F #If T, then cell angles will be kepted
KEEP_SYMMETRY F #If T, crystal symmetry will be kepted, and symmetry should be specified in &CELL
TYPE DIRECT_CELL_OPT #Geometry and cell are optimized at the same time. Can also be GEO_OPT, MD
#The following thresholds of optimization convergence are the default ones
MAX_DR 3E-3 #Maximum geometry change
RMS_DR 1.5E-3 #RMS geometry change
MAX_FORCE 4.5E-4 #Maximum force
RMS_FORCE 3E-4 #RMS force
PRESSURE_TOLERANCE 100 #Pressure tolerance (w.r.t EXTERNAL_PRESSURE)
OPTIMIZER BFGS #Can also be CG (more robust for difficult cases) or LBFGS
&BFGS
TRUST_RADIUS 0.2 #Trust radius (maximum stepsize) in Angstrom
# RESTART_HESSIAN T #If read initial Hessian, uncomment this line and specify the file in the next line
# RESTART_FILE_NAME to_be_specified
&END BFGS
&END CELL_OPT
&PRINT
&RESTART
BACKUP_COPIES 0 #Maximum number of backing up restart file
&END RESTART
&RESTART_HISTORY
&EACH
CELL_OPT 0 #How often a history .restart file is generated, 0 means never
&END EACH
&END RESTART_HISTORY
&END PRINT
&END MOTION
/jobfs/22005260.gadi-pbs
DBCSR| CPU Multiplication driver BLAS
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Multiplicative factor virtual images 1
DBCSR| Use multiplication densification T
DBCSR| Multiplication size stacks 3
DBCSR| Use memory pool for CPU allocation F
DBCSR| Number of 3D layers SINGLE
DBCSR| Use MPI memory allocation F
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
DBCSR| MPI: My node id 0
DBCSR| MPI: Number of nodes 48
DBCSR| OMP: Current number of threads 1
DBCSR| OMP: Max number of threads 1
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00
**** **** ****** ** PROGRAM STARTED AT 2021-05-07 10:52:51.376
***** ** *** *** ** PROGRAM STARTED ON gadi-cpu-clx-1935.gadi.nci.org
** **** ****** PROGRAM STARTED BY hm1876
***** ** ** ** ** PROGRAM PROCESS ID 1014179
**** ** ******* ** PROGRAM STARTED IN /scratch/ad73/hm1876/Si/cp2k-8.1/c_ce
ll/PBE/DZVP/KPOINTS1/hse/FIT3/test
CP2K| version string: CP2K version 8.1
CP2K| source code revision number: git:0b61f2f
CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel mpi3 scalapack mkl check_
CP2K| diag
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Fri Mar 26 15:42:21 AEDT 2021
CP2K| Program compiled on gadi-cpu-clx-2174.gadi.nci.org.au
CP2K| Program compiled for intel-nci
CP2K| Data directory path /scratch/ad73/hm1876/cp2k-8.1/data
CP2K| Input file name si-b-01.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_pob
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-b-01
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 197732500 197732500 197732500 197732500
MEMORY| MemFree 119924416 119924416 119924528 119924525
MEMORY| Buffers 4 4 4 4
MEMORY| Cached 48667620 48667492 48667620 48667494
MEMORY| Slab 10098500 10098500 10098500 10098500
MEMORY| SReclaimable 1017696 1017696 1017696 1017696
MEMORY| MemLikelyFree 169609736 169609720 169609736 169609720
*** 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]: 1294.475034
CELL_TOP| Vector a [angstrom 10.898 0.000 0.000 |a| = 10.898471
CELL_TOP| Vector b [angstrom -0.000 10.898 0.000 |b| = 10.898446
CELL_TOP| Vector c [angstrom -0.000 -0.000 10.898 |c| = 10.898419
CELL_TOP| Angle (b,c), alpha [degree]: 90.000013
CELL_TOP| Angle (a,c), beta [degree]: 90.000138
CELL_TOP| Angle (a,b), gamma [degree]: 90.000200
CELL_TOP| Numerically orthorhombic: NO
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 1294.475034
CELL| Vector a [angstrom]: 10.898 0.000 0.000 |a| = 10.898471
CELL| Vector b [angstrom]: -0.000 10.898 0.000 |b| = 10.898446
CELL| Vector c [angstrom]: -0.000 -0.000 10.898 |c| = 10.898419
CELL| Angle (b,c), alpha [degree]: 90.000013
CELL| Angle (a,c), beta [degree]: 90.000138
CELL| Angle (a,b), gamma [degree]: 90.000200
CELL| Numerically orthorhombic: NO
CELL_REF| Volume [angstrom^3]: 1294.475034
CELL_REF| Vector a [angstrom 10.898 0.000 0.000 |a| = 10.898471
CELL_REF| Vector b [angstrom -0.000 10.898 0.000 |b| = 10.898446
CELL_REF| Vector c [angstrom -0.000 -0.000 10.898 |c| = 10.898419
CELL_REF| Angle (b,c), alpha [degree]: 90.000013
CELL_REF| Angle (a,c), beta [degree]: 90.000138
CELL_REF| Angle (a,b), gamma [degree]: 90.000200
CELL_REF| Numerically orthorhombic: NO
*******************************************************************************
*******************************************************************************
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** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000 - 2020) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
*******************************************************************************
DFT| Spin restricted Kohn-Sham (RKS) calculation RKS
DFT| Multiplicity 1
DFT| Number of spin states 1
DFT| Charge 0
DFT| Self-interaction correction (SIC) NO
DFT| Cutoffs: density 1.000000E-10
DFT| gradient 1.000000E-10
DFT| tau 1.000000E-10
DFT| cutoff_smoothing_range 0.000000E+00
DFT| XC density smoothing NONE
DFT| XC derivatives 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: GAPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 4
QS| Density cutoff [a.u.]: 225.0
QS| Multi grid cutoff [a.u.]: 1) grid level 225.0
QS| 2) grid level 75.0
QS| 3) grid level 25.0
QS| 4) grid level 8.3
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 30.0
QS| Interaction thresholds: eps_pgf_orb: 1.0E-07
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-16
QS| eps_rho_gspace: 1.0E-14
QS| eps_rho_rspace: 1.0E-14
QS| eps_gvg_rspace: 1.0E-07
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 1.0E-09
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-14
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: Si Number of atoms: 64
Orbital Basis Set pob-DZVP
Number of orbital shell sets: 8
Number of orbital shells: 8
Number of primitive Cartesian functions: 18
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 6903.711869 3.014420
1038.434642 5.442152
235.875815 8.044311
66.069385 7.905954
20.247946 2.920204
2 1 1s 34.353482 0.908517
3.637079 -1.024277
1.400205 -0.481456
3 1 1s 0.607136 0.490201
4 1 1s 0.156097 0.176993
5 1 1px 179.839074 9.512717
41.907259 10.795372
12.955294 8.963264
4.438327 4.421389
1.546225 0.946740
5 1 1py 179.839074 9.512717
41.907259 10.795372
12.955294 8.963264
4.438327 4.421389
1.546225 0.946740
5 1 1pz 179.839074 9.512717
41.907259 10.795372
12.955294 8.963264
4.438327 4.421389
1.546225 0.946740
6 1 1px 0.373871 0.416718
6 1 1py 0.373871 0.416718
6 1 1pz 0.373871 0.416718
7 1 1px 0.140074 0.122149
7 1 1py 0.140074 0.122149
7 1 1pz 0.140074 0.122149
8 1 1dx2 0.350000 0.262137
8 1 1dxy 0.350000 0.454035
8 1 1dxz 0.350000 0.454035
8 1 1dy2 0.350000 0.262137
8 1 1dyz 0.350000 0.454035
8 1 1dz2 0.350000 0.262137
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 pob-DZVP_soft
Number of orbital shell sets: 8
Number of orbital shells: 8
Number of primitive Cartesian functions: 8
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 3.637079 -1.024277
1.400205 -0.481456
3 1 1s 0.607136 0.490201
4 1 1s 0.156097 0.176993
5 1 1px 1.546225 0.946740
5 1 1py 1.546225 0.946740
5 1 1pz 1.546225 0.946740
6 1 1px 0.373871 0.416718
6 1 1py 0.373871 0.416718
6 1 1pz 0.373871 0.416718
7 1 1px 0.140074 0.122149
7 1 1py 0.140074 0.122149
7 1 1pz 0.140074 0.122149
8 1 1dx2 0.350000 0.262137
8 1 1dxy 0.350000 0.454035
8 1 1dxz 0.350000 0.454035
8 1 1dy2 0.350000 0.262137
8 1 1dyz 0.350000 0.454035
8 1 1dz2 0.350000 0.262137
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: 1
- Atoms: 64
- Shell sets: 512
- Shells: 512
- Primitive Cartesian functions: 1152
- Cartesian basis functions: 1216
- Spherical basis functions: 1152
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 Si 14 0.681166 0.681153 0.681160 14.0000 28.0855
2 1 Si 14 2.043440 2.043459 4.768048 14.0000 28.0855
3 1 Si 14 4.768058 2.043449 2.043463 14.0000 28.0855
4 1 Si 14 2.043436 4.768062 2.043449 14.0000 28.0855
5 1 Si 14 0.681136 3.405757 3.405747 14.0000 28.0855
6 1 Si 14 3.405748 0.681158 3.405741 14.0000 28.0855
7 1 Si 14 3.405756 3.405766 0.681161 14.0000 28.0855
8 1 Si 14 4.768062 4.768060 4.768064 14.0000 28.0855
9 1 Si 14 6.130382 0.681148 0.681153 14.0000 28.0855
10 1 Si 14 7.492696 2.043437 4.768051 14.0000 28.0855
11 1 Si 14 10.217311 2.043459 2.043448 14.0000 28.0855
12 1 Si 14 7.492673 4.768066 2.043443 14.0000 28.0855
13 1 Si 14 6.130385 3.405770 3.405762 14.0000 28.0855
14 1 Si 14 8.855012 0.681149 3.405738 14.0000 28.0855
15 1 Si 14 8.854987 3.405749 0.681159 14.0000 28.0855
16 1 Si 14 10.217292 4.768064 4.768059 14.0000 28.0855
17 1 Si 14 0.681121 6.130377 0.681135 14.0000 28.0855
18 1 Si 14 2.043430 7.492685 4.768061 14.0000 28.0855
19 1 Si 14 4.768044 7.492687 2.043449 14.0000 28.0855
20 1 Si 14 2.043415 10.217296 2.043451 14.0000 28.0855
21 1 Si 14 0.681121 8.854994 3.405767 14.0000 28.0855
22 1 Si 14 3.405748 6.130356 3.405763 14.0000 28.0855
23 1 Si 14 3.405739 8.854983 0.681153 14.0000 28.0855
24 1 Si 14 4.768028 10.217304 4.768048 14.0000 28.0855
25 1 Si 14 6.130369 6.130392 0.681158 14.0000 28.0855
26 1 Si 14 7.492668 7.492664 4.768061 14.0000 28.0855
27 1 Si 14 10.217291 7.492701 2.043442 14.0000 28.0855
28 1 Si 14 7.492645 10.217287 2.043452 14.0000 28.0855
29 1 Si 14 6.130338 8.854980 3.405767 14.0000 28.0855
30 1 Si 14 8.854975 6.130371 3.405749 14.0000 28.0855
31 1 Si 14 8.854977 8.854993 0.681163 14.0000 28.0855
32 1 Si 14 10.217277 10.217295 4.768074 14.0000 28.0855
33 1 Si 14 0.681142 0.681158 6.130350 14.0000 28.0855
34 1 Si 14 2.043437 2.043450 10.217282 14.0000 28.0855
35 1 Si 14 4.768059 2.043450 7.492670 14.0000 28.0855
36 1 Si 14 2.043424 4.768059 7.492673 14.0000 28.0855
37 1 Si 14 0.681124 3.405775 8.854966 14.0000 28.0855
38 1 Si 14 3.405737 0.681147 8.854972 14.0000 28.0855
39 1 Si 14 3.405751 3.405758 6.130367 14.0000 28.0855
40 1 Si 14 4.768043 4.768062 10.217287 14.0000 28.0855
41 1 Si 14 6.130371 0.681146 6.130359 14.0000 28.0855
42 1 Si 14 7.492664 2.043457 10.217275 14.0000 28.0855
43 1 Si 14 10.217300 2.043460 7.492654 14.0000 28.0855
44 1 Si 14 7.492680 4.768070 7.492659 14.0000 28.0855
45 1 Si 14 6.130342 3.405774 8.854974 14.0000 28.0855
46 1 Si 14 8.854983 0.681142 8.854953 14.0000 28.0855
47 1 Si 14 8.854991 3.405766 6.130343 14.0000 28.0855
48 1 Si 14 10.217273 4.768074 10.217254 14.0000 28.0855
49 1 Si 14 0.681115 6.130378 6.130369 14.0000 28.0855
50 1 Si 14 2.043411 7.492674 10.217254 14.0000 28.0855
51 1 Si 14 4.768041 7.492701 7.492666 14.0000 28.0855
52 1 Si 14 2.043395 10.217288 7.492650 14.0000 28.0855
53 1 Si 14 0.681092 8.854988 8.854968 14.0000 28.0855
54 1 Si 14 3.405718 6.130379 8.854956 14.0000 28.0855
55 1 Si 14 3.405711 8.854997 6.130360 14.0000 28.0855
56 1 Si 14 4.768009 10.217294 10.217271 14.0000 28.0855
57 1 Si 14 6.130362 6.130371 6.130370 14.0000 28.0855
58 1 Si 14 7.492660 7.492668 10.217263 14.0000 28.0855
59 1 Si 14 10.217271 7.492694 7.492657 14.0000 28.0855
60 1 Si 14 7.492648 10.217285 7.492668 14.0000 28.0855
61 1 Si 14 6.130347 8.854997 8.854990 14.0000 28.0855
62 1 Si 14 8.854978 6.130383 8.854966 14.0000 28.0855
63 1 Si 14 8.854962 8.854981 6.130370 14.0000 28.0855
64 1 Si 14 10.217248 10.217297 10.217262 14.0000 28.0855
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 128
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-07
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
--------------------------------------------------------
Mixing method: BROYDEN_MIXING
charge density mixing in g-space
--------------------------------------------------------
No outer SCF
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.] 225.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -72 71 Points: 144
PW_GRID| Bounds 2 -72 71 Points: 144
PW_GRID| Bounds 3 -72 71 Points: 144
PW_GRID| Volume element (a.u.^3) 0.2926E-02 Volume (a.u.^3) 8735.5506
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 62208.0 62208 62208
PW_GRID| G-Rays 432.0 432 432
PW_GRID| Real Space Points 62208.0 62208 62208
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 48 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 75.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -40 40 Points: 81
PW_GRID| Bounds 2 -40 40 Points: 81
PW_GRID| Bounds 3 -40 40 Points: 81
PW_GRID| Volume element (a.u.^3) 0.1644E-01 Volume (a.u.^3) 8735.5506
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 11071.7 11259 10935
PW_GRID| G-Rays 136.7 139 135
PW_GRID| Real Space Points 11071.7 13122 6561
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 48 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 25.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -24 23 Points: 48
PW_GRID| Bounds 2 -24 23 Points: 48
PW_GRID| Bounds 3 -24 23 Points: 48
PW_GRID| Volume element (a.u.^3) 0.7899E-01 Volume (a.u.^3) 8735.5506
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 2304.0 2448 2208
PW_GRID| G-Rays 48.0 51 46
PW_GRID| Real Space Points 2304.0 2304 2304
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.] 8.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -13 13 Points: 27
PW_GRID| Bounds 2 -13 13 Points: 27
PW_GRID| Bounds 3 -13 13 Points: 27
PW_GRID| Volume element (a.u.^3) 0.4438 Volume (a.u.^3) 8735.5506
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 410.1 486 351
PW_GRID| G-Rays 15.2 18 13
PW_GRID| Real Space Points 410.1 540 324
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -72 71 Points: 144
RS_GRID| Bounds 2 -72 71 Points: 144
RS_GRID| Bounds 3 -72 71 Points: 144
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 28
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 28
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 80.0 80 80
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 74.0 74 74
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -40 40 Points: 81
RS_GRID| Bounds 2 -40 40 Points: 81
RS_GRID| Bounds 3 -40 40 Points: 81
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -24 23 Points: 48
RS_GRID| Bounds 2 -24 23 Points: 48
RS_GRID| Bounds 3 -24 23 Points: 48
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -13 13 Points: 27
RS_GRID| Bounds 2 -13 13 Points: 27
RS_GRID| Bounds 3 -13 13 Points: 27
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
*** WARNING in hfx_types.F:1968 :: 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| FRACTION: 0.2500000000
HFX_INFO| Interaction Potential: SHORTRANGE
HFX_INFO| Omega: 0.1100000000
HFX_INFO| Cutoff Radius [angstrom]: 20.0467199179
HFX_INFO| EPS_SCHWARZ: 1.0E-10
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| NUMBER_OF_SHELLS: AUTO
HFX_INFO| Number of periodic shells considered: -1
HFX_INFO| Number of periodic cells considered: 251
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]: 1294.475034
CELL| Vector a [angstrom]: 10.898 0.000 0.000 |a| = 10.898471
CELL| Vector b [angstrom]: -0.000 10.898 0.000 |b| = 10.898446
CELL| Vector c [angstrom]: -0.000 -0.000 10.898 |c| = 10.898419
CELL| Angle (b,c), alpha [degree]: 90.000013
CELL| Angle (a,c), beta [degree]: 90.000138
CELL| Angle (a,b), gamma [degree]: 90.000200
CELL| Numerically orthorhombic: NO
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 55824 cutoff [a.u.] 225.00
count for grid 2: 5184 cutoff [a.u.] 75.00
count for grid 3: 4416 cutoff [a.u.] 25.00
count for grid 4: 384 cutoff [a.u.] 8.33
total gridlevel count : 65808
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.] 225.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -72 71 Points: 144
PW_GRID| Bounds 2 -72 71 Points: 144
PW_GRID| Bounds 3 -72 71 Points: 144
PW_GRID| Volume element (a.u.^3) 0.2926E-02 Volume (a.u.^3) 8735.5506
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 62208.0 62208 62208
PW_GRID| G-Rays 432.0 432 432
PW_GRID| Real Space Points 62208.0 62208 62208
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 48 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 75.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -40 40 Points: 81
PW_GRID| Bounds 2 -40 40 Points: 81
PW_GRID| Bounds 3 -40 40 Points: 81
PW_GRID| Volume element (a.u.^3) 0.1644E-01 Volume (a.u.^3) 8735.5506
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 11071.7 11259 10935
PW_GRID| G-Rays 136.7 139 135
PW_GRID| Real Space Points 11071.7 13122 6561
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 48 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 25.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -24 23 Points: 48
PW_GRID| Bounds 2 -24 23 Points: 48
PW_GRID| Bounds 3 -24 23 Points: 48
PW_GRID| Volume element (a.u.^3) 0.7899E-01 Volume (a.u.^3) 8735.5506
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 2304.0 2448 2208
PW_GRID| G-Rays 48.0 51 46
PW_GRID| Real Space Points 2304.0 2304 2304
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.] 8.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -13 13 Points: 27
PW_GRID| Bounds 2 -13 13 Points: 27
PW_GRID| Bounds 3 -13 13 Points: 27
PW_GRID| Volume element (a.u.^3) 0.4438 Volume (a.u.^3) 8735.5506
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 410.1 486 351
PW_GRID| G-Rays 15.2 18 13
PW_GRID| Real Space Points 410.1 540 324
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 5
RS_GRID| Bounds 1 -72 71 Points: 144
RS_GRID| Bounds 2 -72 71 Points: 144
RS_GRID| Bounds 3 -72 71 Points: 144
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 28
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 28
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 80.0 80 80
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 74.0 74 74
RS_GRID| Information for grid number 6
RS_GRID| Bounds 1 -40 40 Points: 81
RS_GRID| Bounds 2 -40 40 Points: 81
RS_GRID| Bounds 3 -40 40 Points: 81
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 7
RS_GRID| Bounds 1 -24 23 Points: 48
RS_GRID| Bounds 2 -24 23 Points: 48
RS_GRID| Bounds 3 -24 23 Points: 48
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 8
RS_GRID| Bounds 1 -13 13 Points: 27
RS_GRID| Bounds 2 -13 13 Points: 27
RS_GRID| Bounds 3 -13 13 Points: 27
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
Number of electrons: 896
Number of occupied orbitals: 448
Number of molecular orbitals: 448
Number of orbital functions: 1152
Number of independent orbital functions: 1152
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 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 0.550555 -288.038056508584
2 0.153705 -288.058712409420
3 0.914701E-02 -288.061225064721
4 0.312971E-03 -288.061255877673
5 0.236042E-06 -288.061255916013
Energy components [Hartree] Total Energy :: -288.061255916013
Band Energy :: -162.205361894834
Kinetic Energy :: 287.566944828406
Potential Energy :: -575.628200744419
Virial (-V/T) :: 2.001718942655
Core Energy :: -400.619338813168
XC Energy :: -19.589409229603
Coulomb Energy :: 132.147492126758
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -65.147475 -1772.752946
2 0 2.000 -5.037212 -137.069512
3 0 2.000 -0.357861 -9.737892
1 1 6.000 -3.482868 -94.773666
2 1 2.000 -0.111528 -3.034834
Total Electron Density at R=0: 1593.329931
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
896 896.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 637
HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 293886405500
HFX_MEM_INFO| Number of sph. ERI's calculated: 1306808824
HFX_MEM_INFO| Number of sph. ERI's stored in-core: 0
HFX_MEM_INFO| Number of sph. ERI's stored on disk: 1306808824
HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0
HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 0
HFX_MEM_INFO| Whereof max-vals [MiB]: 1
HFX_MEM_INFO| Total compression factor ERI's RAM: 0.00
HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 3289
HFX_MEM_INFO| Total compression factor ERI's disk: 3.03
HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 10
HFX_MEM_INFO| Size of buffers [MiB]: 2
HFX_MEM_INFO| Number of periodic image cells considered: 251
HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 652
1 NoMix/Diag. 0.20E+00 47.2 0.71709992 -18526.7569924387 -1.85E+04
2 Broy./Diag. 0.20E+00 2.3 0.49445697 -18525.4799292308 1.28E+00
3 Broy./Diag. 0.20E+00 2.0 0.47053522 -18520.0738809594 5.41E+00
4 Broy./Diag. 0.20E+00 1.9 0.43817624 -18516.5225421498 3.55E+00
5 Broy./Diag. 0.20E+00 1.9 0.42613652 -18516.1840564534 3.38E-01
6 Broy./Diag. 0.20E+00 2.0 0.40621508 -18517.0644447763 -8.80E-01
7 Broy./Diag. 0.20E+00 2.1 0.38959669 -18516.1004354077 9.64E-01
8 Broy./Diag. 0.20E+00 2.1 0.37089939 -18516.7857877685 -6.85E-01
9 Broy./Diag. 0.20E+00 1.9 0.35568213 -18515.9740487990 8.12E-01
10 Broy./Diag. 0.20E+00 1.9 0.33823930 -18516.7284594105 -7.54E-01
11 Broy./Diag. 0.20E+00 1.9 0.32409546 -18516.0095918390 7.19E-01
12 Broy./Diag. 0.20E+00 1.9 0.30819226 -18516.7015652958 -6.92E-01
13 Broy./Diag. 0.20E+00 1.9 0.29512969 -18516.0460670327 6.55E-01
14 Broy./Diag. 0.20E+00 1.9 0.28065488 -18516.6744641530 -6.28E-01
15 Broy./Diag. 0.20E+00 1.9 0.26861519 -18516.0758790379 5.99E-01
16 Broy./Diag. 0.20E+00 2.0 0.25545833 -18516.6515064355 -5.76E-01
17 Broy./Diag. 0.20E+00 2.0 0.24437678 -18516.1035919321 5.48E-01
18 Broy./Diag. 0.20E+00 1.9 0.23242030 -18516.6292818746 -5.26E-01
19 Broy./Diag. 0.20E+00 1.9 0.22224152 -18516.1302312978 4.99E-01
20 Broy./Diag. 0.20E+00 1.9 0.21138783 -18516.6087588734 -4.79E-01
21 Broy./Diag. 0.20E+00 1.9 0.20205313 -18516.1541957784 4.55E-01
22 Broy./Diag. 0.20E+00 1.9 0.19220393 -18516.5896413148 -4.35E-01
23 Broy./Diag. 0.20E+00 1.9 0.18365441 -18516.1757369866 4.14E-01
24 Broy./Diag. 0.20E+00 1.9 0.17471934 -18516.5720320686 -3.96E-01
25 Broy./Diag. 0.20E+00 2.0 0.16689752 -18516.1953945768 3.77E-01
26 Broy./Diag. 0.20E+00 1.9 0.15879347 -18516.5557653066 -3.60E-01
27 Broy./Diag. 0.20E+00 1.9 0.15164464 -18516.2132518885 3.43E-01
28 Broy./Diag. 0.20E+00 1.9 0.14429559 -18516.5408248651 -3.28E-01
29 Broy./Diag. 0.20E+00 1.9 0.13776728 -18516.2294248861 3.11E-01
30 Broy./Diag. 0.20E+00 1.9 0.13110345 -18516.5271301185 -2.98E-01
31 Broy./Diag. 0.20E+00 1.9 0.12514607 -18516.2440892011 2.83E-01
32 Broy./Diag. 0.20E+00 1.9 0.11910385 -18516.5145978270 -2.71E-01
33 Broy./Diag. 0.20E+00 1.9 0.11367085 -18516.2573916870 2.57E-01
34 Broy./Diag. 0.20E+00 1.9 0.10819235 -18516.5031374545 -2.46E-01
35 Broy./Diag. 0.20E+00 1.9 0.10324021 -18516.2694462406 2.34E-01
36 Broy./Diag. 0.20E+00 1.9 0.09827280 -18516.4926675874 -2.23E-01
37 Broy./Diag. 0.20E+00 1.9 0.09376105 -18516.2803675142 2.12E-01
38 Broy./Diag. 0.20E+00 1.9 0.08925691 -18516.4831091656 -2.03E-01
39 Broy./Diag. 0.20E+00 2.0 0.08514804 -18516.2902619873 1.93E-01
40 Broy./Diag. 0.20E+00 1.9 0.08106378 -18516.4743872215 -1.84E-01
41 Broy./Diag. 0.20E+00 1.9 0.07732313 -18516.2992248452 1.75E-01
42 Broy./Diag. 0.20E+00 1.9 0.07361941 -18516.4664316818 -1.67E-01
43 Broy./Diag. 0.20E+00 1.9 0.07021501 -18516.3073426116 1.59E-01
44 Broy./Diag. 0.20E+00 1.9 0.06685618 -18516.4591779363 -1.52E-01
45 Broy./Diag. 0.20E+00 1.9 0.06375863 -18516.3146948372 1.44E-01
46 Broy./Diag. 0.20E+00 1.9 0.06071237 -18516.4525661849 -1.38E-01
47 Broy./Diag. 0.20E+00 1.9 0.05789467 -18516.3213537146 1.31E-01
48 Broy./Diag. 0.20E+00 1.9 0.05513171 -18516.4465412114 -1.25E-01
49 Broy./Diag. 0.20E+00 2.0 0.05256911 -18516.3273914047 1.19E-01
50 Broy./Diag. 0.20E+00 1.9 0.05006294 -18516.4410522713 -1.14E-01
51 Broy./Diag. 0.20E+00 2.0 0.04773276 -18516.3328513339 1.08E-01
52 Broy./Diag. 0.20E+00 1.9 0.04545936 -18516.4360525878 -1.03E-01
53 Broy./Diag. 0.20E+00 1.9 0.04334085 -18516.3377966232 9.83E-02
54 Broy./Diag. 0.20E+00 1.9 0.04127847 -18516.4314994443 -9.37E-02
55 Broy./Diag. 0.20E+00 1.9 0.03935268 -18516.3422759901 8.92E-02
56 Broy./Diag. 0.20E+00 2.0 0.03748162 -18516.4273535803 -8.51E-02
57 Broy./Diag. 0.20E+00 2.1 0.03573124 -18516.3463334743 8.10E-02
58 Broy./Diag. 0.20E+00 2.0 0.03403364 -18516.4235790462 -7.72E-02
59 Broy./Diag. 0.20E+00 1.9 0.03244286 -18516.3500089278 7.36E-02
60 Broy./Diag. 0.20E+00 2.0 0.03090257 -18516.4201429491 -7.01E-02
61 Broy./Diag. 0.20E+00 2.0 0.02945698 -18516.3533384085 6.68E-02
62 Broy./Diag. 0.20E+00 1.9 0.02805934 -18516.4170152088 -6.37E-02
63 Broy./Diag. 0.20E+00 1.9 0.02674581 -18516.3563545349 6.07E-02
64 Broy./Diag. 0.20E+00 1.9 0.02547754 -18516.4141683379 -5.78E-02
65 Broy./Diag. 0.20E+00 1.9 0.02428409 -18516.3590868183 5.51E-02
66 Broy./Diag. 0.20E+00 1.9 0.02313317 -18516.4115772336 -5.25E-02
67 Broy./Diag. 0.20E+00 1.9 0.02204891 -18516.3615619621 5.00E-02
68 Broy./Diag. 0.20E+00 2.0 0.02100443 -18516.4092189840 -4.77E-02
69 Broy./Diag. 0.20E+00 2.0 0.02001942 -18516.3638041320 4.54E-02
70 Broy./Diag. 0.20E+00 1.9 0.01907150 -18516.4070726871 -4.33E-02
71 Broy./Diag. 0.20E+00 1.9 0.01817671 -18516.3658352012 4.12E-02
72 Broy./Diag. 0.20E+00 1.9 0.01731639 -18516.4051192838 -3.93E-02
73 Broy./Diag. 0.20E+00 1.9 0.01650359 -18516.3676749728 3.74E-02
74 Broy./Diag. 0.20E+00 1.9 0.01572276 -18516.4033414043 -3.57E-02
75 Broy./Diag. 0.20E+00 2.3 0.01498447 -18516.3693413797 3.40E-02
76 Broy./Diag. 0.20E+00 2.0 0.01427575 -18516.4017232247 -3.24E-02
77 Broy./Diag. 0.20E+00 2.1 0.01360517 -18516.3708506658 3.09E-02
-------------- next part --------------
@SET LT_STORAGE_LOCATION /jobfs/22005260.gadi-pbs
#Generated by Multiwfn
&GLOBAL
PROJECT si-b-01
PRINT_LEVEL MEDIUM
RUN_TYPE CELL_OPT
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&SUBSYS
&CELL
A 1.0898471150775004E+01 0.0000000000000000E+00 0.0000000000000000E+00
B -3.8117101912428706E-05 1.0898446217845642E+01 0.0000000000000000E+00
C -2.6237579067773532E-05 -2.5162429350255187E-06 1.0898419347356937E+01
PERIODIC XYZ
MULTIPLE_UNIT_CELL 1 1 1
&END CELL
&COORD
Si 6.8116615964631122E-01 6.8115308490881210E-01 6.8116046210341841E-01
Si 2.0434399864401636E+00 2.0434589792305093E+00 4.7680475446592450E+00
Si 4.7680579981359994E+00 2.0434493492501256E+00 2.0434628400114381E+00
Si 2.0434362781842412E+00 4.7680615040767114E+00 2.0434491198287286E+00
Si 6.8113612626724318E-01 3.4057574291497028E+00 3.4057468541570985E+00
Si 3.4057478414902898E+00 6.8115833578848073E-01 3.4057412649717720E+00
Si 3.4057559011219856E+00 3.4057660949094397E+00 6.8116125209207490E-01
Si 4.7680617252982351E+00 4.7680601500999424E+00 4.7680640179654681E+00
Si 6.1303818716569447E+00 6.8114823614229503E-01 6.8115315973113177E-01
Si 7.4926961785673729E+00 2.0434372336172593E+00 4.7680510787772592E+00
Si 1.0217311138085909E+01 2.0434591404608256E+00 2.0434478958568829E+00
Si 7.4926726599443061E+00 4.7680658482686562E+00 2.0434428776346234E+00
Si 6.1303849956384333E+00 3.4057696810093065E+00 3.4057618327649335E+00
Si 8.8550119386589063E+00 6.8114893062615078E-01 3.4057383065966915E+00
Si 8.8549871594738132E+00 3.4057485570648374E+00 6.8115931683762299E-01
Si 1.0217292380668434E+01 4.7680639934846658E+00 4.7680586782122338E+00
Si 6.8112117478545964E-01 6.1303770541795801E+00 6.8113531082497225E-01
Si 2.0434303885048637E+00 7.4926854859880638E+00 4.7680608784240439E+00
Si 4.7680437280736339E+00 7.4926869597557761E+00 2.0434488095328889E+00
Si 2.0434154869104626E+00 1.0217295705750578E+01 2.0434506397728533E+00
Si 6.8112147797801970E-01 8.8549941329943014E+00 3.4057671332366501E+00
Si 3.4057479188355568E+00 6.1303561084180709E+00 3.4057627490116169E+00
Si 3.4057394835099499E+00 8.8549834498801108E+00 6.8115297818282616E-01
Si 4.7680278974578183E+00 1.0217304200981735E+01 4.7680482712702048E+00
Si 6.1303688512039827E+00 6.1303922055367810E+00 6.8115808615418028E-01
Si 7.4926680778065240E+00 7.4926643347568342E+00 4.7680614314965206E+00
Si 1.0217291033212556E+01 7.4927010447390483E+00 2.0434420711416803E+00
Si 7.4926445926676806E+00 1.0217286738391504E+01 2.0434524043172622E+00
Si 6.1303381942024266E+00 8.8549800437072044E+00 3.4057667462510706E+00
Si 8.8549746434809187E+00 6.1303706823172606E+00 3.4057489404391301E+00
Si 8.8549766123195752E+00 8.8549930670699002E+00 6.8116322096029647E-01
Si 1.0217276875184004E+01 1.0217294928558037E+01 4.7680744015269632E+00
Si 6.8114238218669032E-01 6.8115789081215883E-01 6.1303501248220460E+00
Si 2.0434374361892060E+00 2.0434501571567996E+00 1.0217282073726491E+01
Si 4.7680590778930867E+00 2.0434498723968000E+00 7.4926696358064273E+00
Si 2.0434243487502188E+00 4.7680588334721348E+00 7.4926730753982245E+00
Si 6.8112397514422351E-01 3.4057748074224925E+00 8.8549662478381208E+00
Si 3.4057368565038484E+00 6.8114695511364776E-01 8.8549724344327601E+00
Si 3.4057509192328825E+00 3.4057579387522132E+00 6.1303668241876794E+00
Si 4.7680429453381690E+00 4.7680623544163740E+00 1.0217286515290901E+01
Si 6.1303708642943278E+00 6.8114613489406772E-01 6.1303592516998604E+00
Si 7.4926642906156919E+00 2.0434572933327391E+00 1.0217274829072428E+01
Si 1.0217299500888059E+01 2.0434600890433430E+00 7.4926536337174863E+00
Si 7.4926801993504348E+00 4.7680701360091531E+00 7.4926591396873263E+00
Si 6.1303419197828752E+00 3.4057744959507583E+00 8.8549742908487161E+00
Si 8.8549834737922328E+00 6.8114188331750192E-01 8.8549531289835119E+00
Si 8.8549905183369297E+00 3.4057657928030212E+00 6.1303432103133879E+00
Si 1.0217272540353342E+01 4.7680744665488604E+00 1.0217253661101724E+01
Si 6.8111535844269266E-01 6.1303783718461817E+00 6.1303691764134989E+00
Si 2.0434110333002975E+00 7.4926743741316209E+00 1.0217253691221332E+01
Si 4.7680414426024971E+00 7.4927009238995117E+00 7.4926664050984053E+00
Si 2.0433952711256969E+00 1.0217288231200023E+01 7.4926502694631942E+00
Si 6.8109161975860977E-01 8.8549876252676221E+00 8.8549678824579239E+00
Si 3.4057182144814750E+00 6.1303788711090803E+00 8.8549559967945761E+00
Si 3.4057111769740493E+00 8.8549970266189462E+00 6.1303601763446212E+00
Si 4.7680092017476543E+00 1.0217294470451273E+01 1.0217271461094844E+01
Si 6.1303615764426294E+00 6.1303707694685858E+00 6.1303698170706493E+00
Si 7.4926602498561943E+00 7.4926684534683403E+00 1.0217262883931616E+01
Si 1.0217270674777277E+01 7.4926944017097092E+00 7.4926568530175652E+00
Si 7.4926481284296207E+00 1.0217285091172663E+01 7.4926683071023286E+00
Si 6.1303468008530935E+00 8.8549965684129237E+00 8.8549902063641337E+00
Si 8.8549783213036903E+00 6.1303832981896598E+00 8.8549656562144552E+00
Si 8.8549623169715090E+00 8.8549809490650286E+00 6.1303700020009710E+00
Si 1.0217248148813935E+01 1.0217297259774741E+01 1.0217261679105803E+01
UNIT angstrom
SCALED F
&END COORD
&KIND Si
ELEMENT Si
BASIS_SET pob-DZVP
#BASIS_SET AUX_FIT pFIT3
POTENTIAL ALL
&END KIND
&END SUBSYS
&DFT
BASIS_SET_FILE_NAME BASIS_pob
#BASIS_SET_FILE_NAME BASIS_ADMM
POTENTIAL_FILE_NAME POTENTIAL
#WFN_RESTART_FILE_NAME si-b-01-RESTART.wfn
CHARGE 0 #Net charge
MULTIPLICITY 1 #Spin multiplicity
&QS
EPS_DEFAULT 1E-14 #This is default. Set all EPS_xxx to values such that the energy will be correct up to this value
METHOD GAPW
&END QS
&POISSON
PERIODIC XYZ #Direction(s) of PBC for calculating electrostatics
PSOLVER PERIODIC #The way to solve Poisson equation
&END POISSON
#&AUXILIARY_DENSITY_MATRIX_METHOD
# METHOD BASIS_PROJECTION
# ADMM_PURIFICATION_METHOD NONE
#&END AUXILIARY_DENSITY_MATRIX_METHOD
&XC
&XC_FUNCTIONAL
&XWPBE
SCALE_X -0.25
SCALE_X0 1.0
OMEGA 0.11
&END XWPBE
&PBE
SCALE_X 0.0
SCALE_C 1.0
&END PBE
&END XC_FUNCTIONAL
&HF
FRACTION 0.25
&SCREENING
EPS_SCHWARZ 1E-10 #Important to improve scaling. The larger the value, the lower the cost and lower the accuracy
SCREEN_ON_INITIAL_P T #Screening on product between maximum of density matrix elements and ERI
EPS_SCHWARZ_FORCES 1E-6
&END SCREENING
&INTERACTION_POTENTIAL
POTENTIAL_TYPE SHORTRANGE
OMEGA 0.11
&END INTERACTION_POTENTIAL
&MEMORY
MAX_MEMORY 10 #Memory(MB) per MPI process for calculating HF exchange
EPS_STORAGE_SCALING 0.1
MAX_DISK_SPACE 8000
STORAGE_LOCATION $LT_STORAGE_LOCATION
&END MEMORY
&END HF
&END XC
&MGRID
CUTOFF 450
REL_CUTOFF 60
&END MGRID
&SCF
MAX_SCF 128
EPS_SCF 1.0E-07 #Convergence threshold of density matrix during SCF
# SCF_GUESS RESTART #Use wavefunction from WFN_RESTART_FILE_NAME file as initial guess
&DIAGONALIZATION
ALGORITHM STANDARD #Algorithm for diagonalization. DAVIDSON is faster for large systems
&END DIAGONALIZATION
&MIXING #How to mix old and new density matrices
METHOD BROYDEN_MIXING #PULAY_MIXING is also a good alternative
ALPHA 0.2 #Default. Mixing 40% of new density matrix with the old one
NBROYDEN 8 #Default is 4. Number of previous steps stored for the actual mixing scheme
&END MIXING
&PRINT
&RESTART #Use "&RESTART OFF" can prevent generating wfn file
BACKUP_COPIES 0 #Maximum number of backup copies of wfn file
&END RESTART
&END PRINT
&END SCF
&PRINT
&MO_CUBES
WRITE_CUBE F
NHOMO 1
NLUMO 1
&END MO_CUBES
&END PRINT
&END DFT
STRESS_TENSOR ANALYTICAL
&END FORCE_EVAL
&MOTION
&CELL_OPT
MAX_ITER 250 #Maximum number of geometry optimization
EXTERNAL_PRESSURE 1.01325 #External pressure for cell optimization (bar)
CONSTRAINT NONE #Can be e.g. Z, XY to fix corresponding cell length
KEEP_ANGLES F #If T, then cell angles will be kepted
KEEP_SYMMETRY F #If T, crystal symmetry will be kepted, and symmetry should be specified in &CELL
TYPE DIRECT_CELL_OPT #Geometry and cell are optimized at the same time. Can also be GEO_OPT, MD
#The following thresholds of optimization convergence are the default ones
MAX_DR 3E-3 #Maximum geometry change
RMS_DR 1.5E-3 #RMS geometry change
MAX_FORCE 4.5E-4 #Maximum force
RMS_FORCE 3E-4 #RMS force
PRESSURE_TOLERANCE 100 #Pressure tolerance (w.r.t EXTERNAL_PRESSURE)
OPTIMIZER BFGS #Can also be CG (more robust for difficult cases) or LBFGS
&BFGS
TRUST_RADIUS 0.2 #Trust radius (maximum stepsize) in Angstrom
# RESTART_HESSIAN T #If read initial Hessian, uncomment this line and specify the file in the next line
# RESTART_FILE_NAME to_be_specified
&END BFGS
&END CELL_OPT
&PRINT
&RESTART
BACKUP_COPIES 0 #Maximum number of backing up restart file
&END RESTART
&RESTART_HISTORY
&EACH
CELL_OPT 0 #How often a history .restart file is generated, 0 means never
&END EACH
&END RESTART_HISTORY
&END PRINT
&END MOTION
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