[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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