[CP2K-user] [CP2K:17405] How to add MOS independently for spin up and spin down
ma455...@gmail.com
ma455173220 at gmail.com
Thu Jul 28 01:00:45 UTC 2022
Hi,
I'm a newbie using cp2k/9.1.0. I tried to use LSD and ADDED_MOS to add the
MOS independenly for spin up and spin down. But based on the output file,
it seems 9 MOS are added both in spin up and spin down rather than 9 MOS
for spin up and 10 for spin down as what I set in the input file. I'm
wondering did I make any mistake in the input file? How could I add
different number of MOS on spin up and down states?
Best,
Hongyang
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#Generated by Multiwfn
&GLOBAL
PROJECT cp2k
PRINT_LEVEL MEDIUM
RUN_TYPE ENERGY
#PREFERRED_DIAG_LIBRARY SL
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&SUBSYS
&CELL
A 1.0958142000000002E+01 0.0000000000000000E+00 0.0000000000000000E+00
B 0.0000000000000000E+00 1.0958142000000002E+01 0.0000000000000000E+00
C 0.0000000000000000E+00 0.0000000000000000E+00 1.0958142000000002E+01
PERIODIC XYZ
MULTIPLE_UNIT_CELL 1 1 1
&END CELL
&COORD
B 6.9430862692273354E-01 6.9374961235086785E-01 6.9412932136268735E-01
Si 2.0491801087189461E+00 2.0492555211496848E+00 4.7782099222761696E+00
Si 4.7788588919173165E+00 2.0494713369214166E+00 2.0493767551952442E+00
Si 2.0493521943475388E+00 4.7783814130761542E+00 2.0493229502117667E+00
Si 6.7208748641031346E-01 3.3788771077842417E+00 3.3787060163280973E+00
Si 3.3793919404250925E+00 6.7238862104547026E-01 3.3791262518672847E+00
Si 3.3795294911024838E+00 3.3794294757033012E+00 6.7240545097417370E-01
Si 4.7897614373230075E+00 4.7899318141322764E+00 4.7901911165526627E+00
Si 6.8836172118950800E-01 6.8839799340580532E-01 6.1680564400733324E+00
Si 1.8945168404618686E+00 1.8942823198474401E+00 1.0423178226191345E+01
Si 4.7696234798237178E+00 2.0443800160806873E+00 7.5503354640772784E+00
Si 2.0443975497955611E+00 4.7695803325809818E+00 7.5505980627842382E+00
Si 7.0204117589415160E-01 3.3784788197923548E+00 8.9572611792714820E+00
Si 3.3786070820069725E+00 7.0205241643674088E-01 8.9571847246657477E+00
Si 3.4235943170532894E+00 3.4237799335519759E+00 6.1685194442906077E+00
Si 4.7708838069986408E+00 4.7711203240787867E+00 1.0275791233522376E+01
Si 6.8836885608455656E-01 6.1680148314766390E+00 6.8842269679085244E-01
Si 2.0444191545684625E+00 7.5506173767940306E+00 4.7696621531749406E+00
Si 4.7697669398764164E+00 7.5502268329947322E+00 2.0446259739810797E+00
Si 1.8943584461163703E+00 1.0423195644695975E+01 1.8938976672460477E+00
Si 7.0208256676382774E-01 8.9571267348931212E+00 3.3782623881584075E+00
Si 3.4237411103362914E+00 6.1684705433860119E+00 3.4240652684164599E+00
Si 3.3787315889348633E+00 8.9569548624046380E+00 7.0210313983353623E-01
Si 4.7707602295415894E+00 1.0276004222121683E+01 4.7710737819436071E+00
Si 6.8812785569722101E-01 6.1678136761893496E+00 6.1678187540066736E+00
Si 2.0507082046177056E+00 7.5407343430974283E+00 1.0269721584976452E+01
Si 4.7898030477567977E+00 7.5313126141636806E+00 7.5310694317697831E+00
Si 2.0505891140554220E+00 1.0269801376459027E+01 7.5409423013229206E+00
Si 6.7534174073848297E-01 8.9576117363139591E+00 8.9577083490692218E+00
Si 3.4241682361474624E+00 6.1656164272035134E+00 8.9104562544208878E+00
Si 3.4239993803958755E+00 8.9107917798889016E+00 6.1656018567863562E+00
Si 4.7805831916140846E+00 1.0269564560122392E+01 1.0269593671060157E+01
Si 6.1681565859931231E+00 6.8839463473935480E-01 6.8841665985664535E-01
Si 7.5508077537006626E+00 2.0444090938579511E+00 4.7695542371141340E+00
Si 1.0422920979558471E+01 1.8937940646760776E+00 1.8935680296244723E+00
Si 7.5506593325913318E+00 4.7696021349395119E+00 2.0446339937319915E+00
Si 6.1685812112974530E+00 3.4240643857405613E+00 3.4242170629990336E+00
Si 8.9570088278744588E+00 7.0178356804714481E-01 3.3781079097555464E+00
Si 8.9568933261256696E+00 3.3784309161946640E+00 7.0180013230071792E-01
Si 1.0276228300083860E+01 4.7706131359428641E+00 4.7707128767181484E+00
Si 6.1680408154008637E+00 6.8811023924465142E-01 6.1678035993897558E+00
Si 7.5402362004228936E+00 2.0510949336878670E+00 1.0269438345590572E+01
Si 1.0269824707431479E+01 2.0507768688671395E+00 7.5407036930808911E+00
Si 7.5314694794823858E+00 4.7899717587239019E+00 7.5310673909315504E+00
Si 6.1651568753299744E+00 3.4246523740592116E+00 8.9101817396525291E+00
Si 8.9571082513948443E+00 6.7598044143730540E-01 8.9574601804054659E+00
Si 8.9108198833733514E+00 3.4242828768498783E+00 6.1653831331375430E+00
Si 1.0269599564212255E+01 4.7803910926314126E+00 1.0269565227254958E+01
Si 6.1680301467321677E+00 6.1677933907420242E+00 6.8811498613013622E-01
Si 7.5314572901488006E+00 7.5312850172080035E+00 4.7902077813199302E+00
Si 1.0269644575951842E+01 7.5404371576254459E+00 2.0508565823044131E+00
Si 7.5402132309697061E+00 1.0269341495100649E+01 2.0510455855371110E+00
Si 6.1651532223878656E+00 8.9103476409434066E+00 3.4247899182583184E+00
Si 8.9106452726676153E+00 6.1653551105497169E+00 3.4245995816048711E+00
Si 8.9569770172376959E+00 8.9572132748397983E+00 6.7598646664330242E-01
Si 1.0269744050052124E+01 1.0269659913136639E+01 4.7801673440583281E+00
Si 6.1675640784876977E+00 6.1676151487080606E+00 6.1676134123154434E+00
Si 7.5512000376607347E+00 7.5511371851639444E+00 1.0276876120019926E+01
Si 1.0277301957219761E+01 7.5513004250748121E+00 7.5512108425537754E+00
Si 7.5513621602917889E+00 1.0277095044914722E+01 7.5511962333466052E+00
Si 6.1698957441708782E+00 8.9106260256805978E+00 8.9104473035257090E+00
Si 8.9107666663710585E+00 6.1700128174667075E+00 8.9105006557753015E+00
Si 8.9109201460182703E+00 8.9108162019646429E+00 6.1699712106003854E+00
Si 1.0426126850263065E+01 1.0426701925028137E+01 1.0426888144129411E+01
&END COORD
&KIND Si
ELEMENT Si
BASIS_SET DZVP-GTH-PBE
POTENTIAL GTH-PBE-q4
&END KIND
&KIND B
ELEMENT B
BASIS_SET DZVP-MOLOPT-PBE-GTH-q3
POTENTIAL GTH-PBE-q3
MAGNETIZATION 1
&END KIND
&END SUBSYS
&DFT
BASIS_SET_FILE_NAME BASIS_SET
BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH
POTENTIAL_FILE_NAME POTENTIAL_UZH
WFN_RESTART_FILE_NAME ./cp2k-RESTART.wfn
CHARGE 0 #Net charge
MULTIPLICITY 2 #Spin multiplicity
LSD
&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
&END QS
&POISSON
PERIODIC XYZ #Direction(s) of PBC for calculating electrostatics
PSOLVER PERIODIC #The way to solve Poisson equation
&END POISSON
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&MGRID
CUTOFF 500
REL_CUTOFF 70
&END MGRID
&SCF
MAX_SCF 100
EPS_SCF 1.0E-05 #Convergence threshold of density matrix during SCF
#SCF_GUESS RESTART #Use wavefunction from WFN_RESTART_FILE_NAME file as initial guess
ADDED_MOS 9 10
#MAX_ITER_LUMO 1000
&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 0.1 #Default. Mixing 40% of new density matrix with the old one
#NMIXING 1
NBUFFER 8
&END MIXING
# EPS_DIIS 1000
# MAX_DIIS 8
&PRINT
&RESTART #Use "&RESTART OFF" can prevent generating wfn file
BACKUP_COPIES 0
&END RESTART
&END PRINT
&END SCF
&PRINT
&MO_CUBES
WRITE_CUBE F
NHOMO -1
NLUMO -1
&END MO_CUBES
#&HYPERFINE_COUPLING_TENSOR
#&END HYPERFINE_COUPLING_TENSOR
#&V_HARTREE_CUBE
# STRIDE 1 #Stride of exported cube file
#&END V_HARTREE_CUBE
&END PRINT
#&LOCALIZE
# EPS_LOCALIZATION 1E-10
# #MAX_ITER 100
# #METHOD CRAZY
# STATES ALL
# LIST_UNOCCUPIED 1..3
# #LIST 126..129
# &PRINT
# &WANNIER_CENTERS
# IONS+CENTERS T
# &END WANNIER_CENTERS
# #&WANNIER_CUBES
# #&END
# &WANNIER_SPREADS
# &END
# &END PRINT
#&END LOCALIZE
&END DFT
&END FORCE_EVAL
&MOTION
&GEO_OPT
TYPE MINIMIZATION #Search for minimum
OPTIMIZER BFGS #Can also be CG (more robust for difficult cases) or LBFGS
MAX_ITER 250 #Maximum number of geometry optimization
#The following thresholds of geometry 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
STEP_START_VAL 6
&END GEO_OPT
&PRINT
&RESTART
BACKUP_COPIES 0 #Maximum number of backing up restart file
&END RESTART
&END PRINT
&END MOTION
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JOBID| JOBFS 52987056.gadi-pbs
DBCSR| CPU Multiplication driver XSMM
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Multiplicative factor virtual images 1
DBCSR| Use multiplication densification T
DBCSR| Multiplication size stacks 3
DBCSR| Use memory pool for CPU allocation F
DBCSR| Number of 3D layers SINGLE
DBCSR| Use MPI memory allocation F
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
DBCSR| MPI: My node id 0
DBCSR| MPI: Number of nodes 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 2022-07-28 10:53:33.740
***** ** *** *** ** PROGRAM STARTED ON gadi-cpu-clx-1692.gadi.nci.org
** **** ****** PROGRAM STARTED BY hm1876
***** ** ** ** ** PROGRAM PROCESS ID 2408845
**** ** ******* ** PROGRAM STARTED IN /scratch/ad73/hm1876/Si/cp2k/c_cell/P
BE/DZVP-GTH-PBE/supercell/1B/2x2x2/wa
nnier/test
CP2K| version string: CP2K version 9.1
CP2K| source code revision number: git:d8d7100
CP2K| cp2kflags: omp libint fftw3 libxc pexsi elpa parallel mpi3 scalapack xsmm
CP2K| max_contr=4 spglib mkl check_diag libvori libbqb
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Tue Apr 5 20:17:41 AEST 2022
CP2K| Program compiled on gadi-cpu-clx-1394.gadi.nci.org.au
CP2K| Program compiled for Linux-x86-64-intel-nci
CP2K| Data directory path /home/561/hm1876/cp2k/data
CP2K| Input file name cp2k.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_SET
GLOBAL| Potential file name POTENTIAL_UZH
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name cp2k
GLOBAL| Run type ENERGY
GLOBAL| FFT library FFTW3
GLOBAL| Diagonalization library ELPA
GLOBAL| Minimum number of eigenvectors for ELPA usage 16
GLOBAL| Orthonormality check for eigenvectors enabled 5.000E-14
GLOBAL| Matrix multiplication library ScaLAPACK
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Grid backend AUTO
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 48
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) default
GLOBAL| CPU model name Intel(R) Xeon(R) Platinum 8274 CPU @ 3.20GHz
GLOBAL| CPUID 1003
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 197726940 197726940 197726940 197726940
MEMORY| MemFree 85977152 85977152 85977152 85977152
MEMORY| Buffers 4 4 4 4
MEMORY| Cached 78640572 78640572 78640572 78640572
MEMORY| Slab 14871420 14871420 14871420 14871420
MEMORY| SReclaimable 893072 893072 893072 893072
MEMORY| MemLikelyFree 165510800 165510800 165510800 165510800
*** 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]: 1315.863292
CELL_TOP| Vector a [angstrom 10.958 0.000 0.000 |a| = 10.958142
CELL_TOP| Vector b [angstrom 0.000 10.958 0.000 |b| = 10.958142
CELL_TOP| Vector c [angstrom 0.000 0.000 10.958 |c| = 10.958142
CELL_TOP| Angle (b,c), alpha [degree]: 90.000000
CELL_TOP| Angle (a,c), beta [degree]: 90.000000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000000
CELL_TOP| Numerically orthorhombic: YES
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 1315.863292
CELL| Vector a [angstrom]: 10.958 0.000 0.000 |a| = 10.958142
CELL| Vector b [angstrom]: 0.000 10.958 0.000 |b| = 10.958142
CELL| Vector c [angstrom]: 0.000 0.000 10.958 |c| = 10.958142
CELL| Angle (b,c), alpha [degree]: 90.000000
CELL| Angle (a,c), beta [degree]: 90.000000
CELL| Angle (a,b), gamma [degree]: 90.000000
CELL| Numerically orthorhombic: YES
CELL_REF| Volume [angstrom^3]: 1315.863292
CELL_REF| Vector a [angstrom 10.958 0.000 0.000 |a| = 10.958142
CELL_REF| Vector b [angstrom 0.000 10.958 0.000 |b| = 10.958142
CELL_REF| Vector c [angstrom 0.000 0.000 10.958 |c| = 10.958142
CELL_REF| Angle (b,c), alpha [degree]: 90.000000
CELL_REF| Angle (a,c), beta [degree]: 90.000000
CELL_REF| Angle (a,b), gamma [degree]: 90.000000
CELL_REF| Numerically orthorhombic: YES
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000-2021) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
*******************************************************************************
DFT| Spin unrestricted (spin-polarized) Kohn-Sham calculation UKS
DFT| Multiplicity 2
DFT| Number of spin states 2
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){spin polarized}
QS| Method: GPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 4
QS| Density cutoff [a.u.]: 250.0
QS| Multi grid cutoff [a.u.]: 1) grid level 250.0
QS| 2) grid level 83.3
QS| 3) grid level 27.8
QS| 4) grid level 9.3
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 35.0
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
ATOMIC KIND INFORMATION
1. Atomic kind: B Number of atoms: 1
Orbital Basis Set DZVP-MOLOPT-PBE-GTH-q3
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 5
Number of Cartesian basis functions: 14
Number of spherical basis functions: 13
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 3.575233 -0.251277
1.347699 -0.198106
0.614553 0.172878
0.253523 0.151700
0.085137 0.035450
1 2 3s 3.575233 0.549636
1.347699 0.196373
0.614553 -0.255207
0.253523 -0.051628
0.085137 0.138907
1 3 3px 3.575233 -0.379954
1.347699 -0.232253
0.614553 -0.197045
0.253523 -0.107441
0.085137 -0.025250
1 3 3py 3.575233 -0.379954
1.347699 -0.232253
0.614553 -0.197045
0.253523 -0.107441
0.085137 -0.025250
1 3 3pz 3.575233 -0.379954
1.347699 -0.232253
0.614553 -0.197045
0.253523 -0.107441
0.085137 -0.025250
1 4 4px 3.575233 0.795891
1.347699 0.510277
0.614553 0.370808
0.253523 0.096082
0.085137 -0.053145
1 4 4py 3.575233 0.795891
1.347699 0.510277
0.614553 0.370808
0.253523 0.096082
0.085137 -0.053145
1 4 4pz 3.575233 0.795891
1.347699 0.510277
0.614553 0.370808
0.253523 0.096082
0.085137 -0.053145
1 5 4dx2 3.575233 -0.146757
1.347699 0.616788
0.614553 0.145475
0.253523 0.099150
0.085137 0.002211
1 5 4dxy 3.575233 -0.254191
1.347699 1.068308
0.614553 0.251971
0.253523 0.171733
0.085137 0.003829
1 5 4dxz 3.575233 -0.254191
1.347699 1.068308
0.614553 0.251971
0.253523 0.171733
0.085137 0.003829
1 5 4dy2 3.575233 -0.146757
1.347699 0.616788
0.614553 0.145475
0.253523 0.099150
0.085137 0.002211
1 5 4dyz 3.575233 -0.254191
1.347699 1.068308
0.614553 0.251971
0.253523 0.171733
0.085137 0.003829
1 5 4dz2 3.575233 -0.146757
1.347699 0.616788
0.614553 0.145475
0.253523 0.099150
0.085137 0.002211
Atomic covalent radius [Angstrom]: 0.820
Atomic van der Waals radius [Angstrom]: 1.920
GTH Potential information for GTH-PBE-q3
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 2.843397
Electronic configuration (s p d ...): 2 1 0 0
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.419340 -5.861912 0.901218
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.371427 6.295497
2. Atomic kind: Si Number of atoms: 63
Orbital Basis Set DZVP-GTH-PBE
Number of orbital shell sets: 2
Number of orbital shells: 5
Number of primitive Cartesian functions: 5
Number of Cartesian basis functions: 14
Number of spherical basis functions: 13
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 3s 1.181529 0.259643
0.445462 -0.095379
0.167459 -0.148372
0.056429 -0.015092
1 2 4s 1.181529 0.000000
0.445462 0.000000
0.167459 0.000000
0.056429 0.082516
1 3 4px 1.181529 0.080513
0.445462 -0.136607
0.167459 -0.082962
0.056429 -0.013959
1 3 4py 1.181529 0.080513
0.445462 -0.136607
0.167459 -0.082962
0.056429 -0.013959
1 3 4pz 1.181529 0.080513
0.445462 -0.136607
0.167459 -0.082962
0.056429 -0.013959
1 4 5px 1.181529 0.000000
0.445462 0.000000
0.167459 0.000000
0.056429 0.039203
1 4 5py 1.181529 0.000000
0.445462 0.000000
0.167459 0.000000
0.056429 0.039203
1 4 5pz 1.181529 0.000000
0.445462 0.000000
0.167459 0.000000
0.056429 0.039203
2 1 3dx2 0.450000 0.406941
2 1 3dxy 0.450000 0.704842
2 1 3dxz 0.450000 0.704842
2 1 3dy2 0.450000 0.406941
2 1 3dyz 0.450000 0.704842
2 1 3dz2 0.450000 0.406941
Atomic covalent radius [Angstrom]: 1.110
Atomic van der Waals radius [Angstrom]: 2.100
GTH Potential information for GTH-PBE-q4
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 2.582849
Electronic configuration (s p d ...): 2 2 0 0
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.439983 -6.269270
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.435635 8.951852 -2.706271
-2.706271 3.493787
1 0.497958 2.431277
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 2
- Atoms: 64
- Shell sets: 127
- Shells: 320
- Primitive Cartesian functions: 320
- Cartesian basis functions: 896
- Spherical basis functions: 832
Maximum angular momentum of- Orbital basis functions: 2
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 2
MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom
Atom Kind Element X Y Z Z(eff) Mass
1 1 B 5 0.694309 0.693750 0.694129 3.0000 10.8110
2 2 Si 14 2.049180 2.049256 4.778210 4.0000 28.0855
3 2 Si 14 4.778859 2.049471 2.049377 4.0000 28.0855
4 2 Si 14 2.049352 4.778381 2.049323 4.0000 28.0855
5 2 Si 14 0.672087 3.378877 3.378706 4.0000 28.0855
6 2 Si 14 3.379392 0.672389 3.379126 4.0000 28.0855
7 2 Si 14 3.379529 3.379429 0.672405 4.0000 28.0855
8 2 Si 14 4.789761 4.789932 4.790191 4.0000 28.0855
9 2 Si 14 0.688362 0.688398 6.168056 4.0000 28.0855
10 2 Si 14 1.894517 1.894282 10.423178 4.0000 28.0855
11 2 Si 14 4.769623 2.044380 7.550335 4.0000 28.0855
12 2 Si 14 2.044398 4.769580 7.550598 4.0000 28.0855
13 2 Si 14 0.702041 3.378479 8.957261 4.0000 28.0855
14 2 Si 14 3.378607 0.702052 8.957185 4.0000 28.0855
15 2 Si 14 3.423594 3.423780 6.168519 4.0000 28.0855
16 2 Si 14 4.770884 4.771120 10.275791 4.0000 28.0855
17 2 Si 14 0.688369 6.168015 0.688423 4.0000 28.0855
18 2 Si 14 2.044419 7.550617 4.769662 4.0000 28.0855
19 2 Si 14 4.769767 7.550227 2.044626 4.0000 28.0855
20 2 Si 14 1.894358 10.423196 1.893898 4.0000 28.0855
21 2 Si 14 0.702083 8.957127 3.378262 4.0000 28.0855
22 2 Si 14 3.423741 6.168471 3.424065 4.0000 28.0855
23 2 Si 14 3.378732 8.956955 0.702103 4.0000 28.0855
24 2 Si 14 4.770760 10.276004 4.771074 4.0000 28.0855
25 2 Si 14 0.688128 6.167814 6.167819 4.0000 28.0855
26 2 Si 14 2.050708 7.540734 10.269722 4.0000 28.0855
27 2 Si 14 4.789803 7.531313 7.531069 4.0000 28.0855
28 2 Si 14 2.050589 10.269801 7.540942 4.0000 28.0855
29 2 Si 14 0.675342 8.957612 8.957708 4.0000 28.0855
30 2 Si 14 3.424168 6.165616 8.910456 4.0000 28.0855
31 2 Si 14 3.423999 8.910792 6.165602 4.0000 28.0855
32 2 Si 14 4.780583 10.269565 10.269594 4.0000 28.0855
33 2 Si 14 6.168157 0.688395 0.688417 4.0000 28.0855
34 2 Si 14 7.550808 2.044409 4.769554 4.0000 28.0855
35 2 Si 14 10.422921 1.893794 1.893568 4.0000 28.0855
36 2 Si 14 7.550659 4.769602 2.044634 4.0000 28.0855
37 2 Si 14 6.168581 3.424064 3.424217 4.0000 28.0855
38 2 Si 14 8.957009 0.701784 3.378108 4.0000 28.0855
39 2 Si 14 8.956893 3.378431 0.701800 4.0000 28.0855
40 2 Si 14 10.276228 4.770613 4.770713 4.0000 28.0855
41 2 Si 14 6.168041 0.688110 6.167804 4.0000 28.0855
42 2 Si 14 7.540236 2.051095 10.269438 4.0000 28.0855
43 2 Si 14 10.269825 2.050777 7.540704 4.0000 28.0855
44 2 Si 14 7.531469 4.789972 7.531067 4.0000 28.0855
45 2 Si 14 6.165157 3.424652 8.910182 4.0000 28.0855
46 2 Si 14 8.957108 0.675980 8.957460 4.0000 28.0855
47 2 Si 14 8.910820 3.424283 6.165383 4.0000 28.0855
48 2 Si 14 10.269600 4.780391 10.269565 4.0000 28.0855
49 2 Si 14 6.168030 6.167793 0.688115 4.0000 28.0855
50 2 Si 14 7.531457 7.531285 4.790208 4.0000 28.0855
51 2 Si 14 10.269645 7.540437 2.050857 4.0000 28.0855
52 2 Si 14 7.540213 10.269341 2.051046 4.0000 28.0855
53 2 Si 14 6.165153 8.910348 3.424790 4.0000 28.0855
54 2 Si 14 8.910645 6.165355 3.424600 4.0000 28.0855
55 2 Si 14 8.956977 8.957213 0.675986 4.0000 28.0855
56 2 Si 14 10.269744 10.269660 4.780167 4.0000 28.0855
57 2 Si 14 6.167564 6.167615 6.167613 4.0000 28.0855
58 2 Si 14 7.551200 7.551137 10.276876 4.0000 28.0855
59 2 Si 14 10.277302 7.551300 7.551211 4.0000 28.0855
60 2 Si 14 7.551362 10.277095 7.551196 4.0000 28.0855
61 2 Si 14 6.169896 8.910626 8.910447 4.0000 28.0855
62 2 Si 14 8.910767 6.170013 8.910501 4.0000 28.0855
63 2 Si 14 8.910920 8.910816 6.169971 4.0000 28.0855
64 2 Si 14 10.426127 10.426702 10.426888 4.0000 28.0855
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 100
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-05
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
added MOs 9 10
--------------------------------------------------------
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.] 250.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -75 74 Points: 150
PW_GRID| Bounds 2 -75 74 Points: 150
PW_GRID| Bounds 3 -75 74 Points: 150
PW_GRID| Volume element (a.u.^3) 0.2631E-02 Volume (a.u.^3) 8879.8858
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 70312.5 70350 70200
PW_GRID| G-Rays 468.8 469 468
PW_GRID| Real Space Points 70312.5 90000 67500
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.] 83.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -45 44 Points: 90
PW_GRID| Bounds 2 -45 44 Points: 90
PW_GRID| Bounds 3 -45 44 Points: 90
PW_GRID| Volume element (a.u.^3) 0.1218E-01 Volume (a.u.^3) 8879.8858
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 15187.5 15300 15120
PW_GRID| G-Rays 168.8 170 168
PW_GRID| Real Space Points 15187.5 16200 8100
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.] 27.8
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -27 26 Points: 54
PW_GRID| Bounds 2 -27 26 Points: 54
PW_GRID| Bounds 3 -27 26 Points: 54
PW_GRID| Volume element (a.u.^3) 0.5639E-01 Volume (a.u.^3) 8879.8858
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 3280.5 3402 3186
PW_GRID| G-Rays 60.8 63 59
PW_GRID| Real Space Points 3280.5 5832 2916
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.] 9.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -15 14 Points: 30
PW_GRID| Bounds 2 -15 14 Points: 30
PW_GRID| Bounds 3 -15 14 Points: 30
PW_GRID| Volume element (a.u.^3) 0.3289 Volume (a.u.^3) 8879.8858
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 562.5 600 540
PW_GRID| G-Rays 18.8 20 18
PW_GRID| Real Space Points 562.5 600 450
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -75 74 Points: 150
RS_GRID| Bounds 2 -75 74 Points: 150
RS_GRID| Bounds 3 -75 74 Points: 150
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 30
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 30
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 85.0 85 85
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 78.8 79 78
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -45 44 Points: 90
RS_GRID| Bounds 2 -45 44 Points: 90
RS_GRID| Bounds 3 -45 44 Points: 90
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -27 26 Points: 54
RS_GRID| Bounds 2 -27 26 Points: 54
RS_GRID| Bounds 3 -27 26 Points: 54
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -15 14 Points: 30
RS_GRID| Bounds 2 -15 14 Points: 30
RS_GRID| Bounds 3 -15 14 Points: 30
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
Spin 1
Number of electrons: 128
Number of occupied orbitals: 128
Number of molecular orbitals: 137
Spin 2
Number of electrons: 127
Number of occupied orbitals: 127
Number of molecular orbitals: 137
Number of orbital functions: 832
Number of independent orbital functions: 832
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: B
Electronic structure
Total number of core electrons 2.00
Total number of valence electrons 3.00
Total number of electrons 5.00
Multiplicity doublet
Alpha Electrons
S [ 1.00] 1.00
P 1.00
Beta Electrons
S [ 1.00] 1.00
P 0.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.324551 -2.472129192494
2 0.803314E-01 -2.539983581350
3 0.655199E-02 -2.543764813057
4 0.527212E-02 -2.543771388221
5 0.426358E-02 -2.543772823899
6 0.362603E-02 -2.543773572530
7 0.116087E-02 -2.543775313650
8 0.203666E-03 -2.543775517680
9 0.651802E-03 -2.543775313319
10 0.176531E-03 -2.543775524932
11 0.959571E-04 -2.543775536981
12 0.544126E-04 -2.543775541948
13 0.404612E-04 -2.543775542351
14 0.532554E-04 -2.543775542172
15 0.121332E-04 -2.543775542564
16 0.219845E-05 -2.543775542587
17 0.104649E-05 -2.543775542589
18 0.996232E-06 -2.543775542589
Energy components [Hartree] Total Energy :: -2.543775542589
Band Energy :: -0.778911653549
Kinetic Energy :: 1.397041251184
Potential Energy :: -3.940816793773
Virial (-V/T) :: 2.820830659390
Core Energy :: -3.755780686952
XC Energy :: -0.795798105271
Coulomb Energy :: 2.007803249634
Total Pseudopotential Energy :: -5.182413470467
Local Pseudopotential Energy :: -5.566413704429
Nonlocal Pseudopotential Energy :: 0.384000233962
Confinement :: 0.295915323306
Orbital energies State Spin L Occupation Energy[a.u.] Energy[eV]
1 alpha 0 1.000 -0.346333 -9.424195
1 beta 0 1.000 -0.300999 -8.190595
1 alpha 1 1.000 -0.131580 -3.580474
1 beta 1 0.000 -0.088871 -2.418293
Total Electron Density at R=0: 0.000104
Guess for atomic kind: Si
Electronic structure
Total number of core electrons 10.00
Total number of valence electrons 4.00
Total number of electrons 14.00
Multiplicity not specified
S [ 2.00 2.00] 2.00
P [ 6.00] 2.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.427491E-01 -3.664251521077
2 0.167822E-01 -3.666650256009
3 0.295762E-04 -3.667107339013
4 0.350963E-05 -3.667107340914
5 0.166902E-05 -3.667107340927
6 0.109123E-05 -3.667107340930
7 0.434647E-08 -3.667107340931
Energy components [Hartree] Total Energy :: -3.667107340931
Band Energy :: -1.003892728446
Kinetic Energy :: 1.364478003281
Potential Energy :: -5.031585344212
Virial (-V/T) :: 3.687553285662
Core Energy :: -5.652239660608
XC Energy :: -0.972717059111
Coulomb Energy :: 2.957849378788
Total Pseudopotential Energy :: -7.062810722312
Local Pseudopotential Energy :: -7.882765039444
Nonlocal Pseudopotential Energy :: 0.819954317132
Confinement :: 0.460930584226
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.375137 -10.208004
1 1 2.000 -0.126809 -3.450651
Total Electron Density at R=0: 0.000001
Spin 1
Re-scaling the density matrix to get the right number of electrons for spin 1
# Electrons Trace(P) Scaling factor
128 127.998 1.000
Spin 2
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
127 126.998 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Diag. 0.10E+00 0.8 0.82314636 -254.6930741457 -2.55E+02
2 Broy./Diag. 0.10E+00 1.1 0.05418323 -248.4877028499 6.21E+00
3 Broy./Diag. 0.10E+00 1.1 0.27422875 -249.0757578974 -5.88E-01
4 Broy./Diag. 0.10E+00 1.1 0.04372048 -250.4794142365 -1.40E+00
5 Broy./Diag. 0.10E+00 1.1 0.05045701 -250.5250767278 -4.57E-02
6 Broy./Diag. 0.10E+00 1.2 0.00517471 -250.6427929123 -1.18E-01
7 Broy./Diag. 0.10E+00 1.1 0.01776290 -250.4779851389 1.65E-01
8 Broy./Diag. 0.10E+00 1.1 0.01461184 -250.4283594239 4.96E-02
9 Broy./Diag. 0.10E+00 1.1 0.01869045 -250.3997885201 2.86E-02
10 Broy./Diag. 0.10E+00 1.1 0.00974042 -250.3932362944 6.55E-03
11 Broy./Diag. 0.10E+00 1.1 0.07816803 -250.3952983780 -2.06E-03
12 Broy./Diag. 0.10E+00 1.1 0.00336150 -250.3946987034 6.00E-04
13 Broy./Diag. 0.10E+00 1.1 0.00516313 -250.3958604026 -1.16E-03
14 Broy./Diag. 0.10E+00 1.1 0.03097218 -250.3938782852 1.98E-03
15 Broy./Diag. 0.10E+00 1.1 0.00394988 -250.3942635536 -3.85E-04
16 Broy./Diag. 0.10E+00 1.1 0.00323690 -250.3933812824 8.82E-04
17 Broy./Diag. 0.10E+00 1.1 0.00280423 -250.3931626489 2.19E-04
18 Broy./Diag. 0.10E+00 1.1 0.00058156 -250.3933581474 -1.95E-04
19 Broy./Diag. 0.10E+00 1.1 0.00054460 -250.3966281383 -3.27E-03
20 Broy./Diag. 0.10E+00 1.1 0.00017341 -250.3993046219 -2.68E-03
21 Broy./Diag. 0.10E+00 1.1 0.00094615 -250.4006677544 -1.36E-03
22 Broy./Diag. 0.10E+00 1.1 0.00041151 -250.4010782551 -4.11E-04
23 Broy./Diag. 0.10E+00 1.1 0.00058101 -250.4013160029 -2.38E-04
24 Broy./Diag. 0.10E+00 1.1 0.00009004 -250.4013870883 -7.11E-05
25 Broy./Diag. 0.10E+00 1.1 0.00050678 -250.4018098664 -4.23E-04
26 Broy./Diag. 0.10E+00 1.1 0.00007786 -250.4020030115 -1.93E-04
27 Broy./Diag. 0.10E+00 1.1 0.00003250 -250.4019856268 1.74E-05
28 Broy./Diag. 0.10E+00 1.1 0.00009932 -250.4019456954 3.99E-05
29 Broy./Diag. 0.10E+00 1.1 0.00004053 -250.4019512690 -5.57E-06
30 Broy./Diag. 0.10E+00 1.1 0.00002356 -250.4019064552 4.48E-05
31 Broy./Diag. 0.10E+00 1.1 0.00001809 -250.4018753902 3.11E-05
32 Broy./Diag. 0.10E+00 1.1 0.00003448 -250.4018508284 2.46E-05
33 Broy./Diag. 0.10E+00 1.1 0.00001654 -250.4018430521 7.78E-06
34 Broy./Diag. 0.10E+00 1.1 0.00000754 -250.4018353290 7.72E-06
*** SCF run converged in 34 steps ***
Electronic density on regular grids: -255.0000000000 0.0000000000
Core density on regular grids: 255.0000000000 -0.0000000000
Total charge density on r-space grids: -0.0000000000
Total charge density g-space grids: -0.0000000000
Overlap energy of the core charge distribution: 0.00000000099686
Self energy of the core charge distribution: -652.33344914175075
Core Hamiltonian energy: 137.98615067114204
Hartree energy: 340.41744586352718
Exchange-correlation energy: -76.47198272286829
Total energy: -250.40183532895304
Integrated absolute spin density : 1.0683099941
Ideal and single determinant S**2 : 0.750000 0.750367
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 B 1 1.780138 1.752693 -0.532831 0.027445
2 Si 2 2.011286 1.998438 -0.009725 0.012848
3 Si 2 2.011486 1.998645 -0.010132 0.012841
4 Si 2 2.011287 1.998451 -0.009738 0.012837
5 Si 2 2.072523 2.047774 -0.120297 0.024750
6 Si 2 2.072762 2.047986 -0.120748 0.024777
7 Si 2 2.072628 2.047882 -0.120510 0.024747
8 Si 2 1.936250 1.919053 0.144696 0.017197
9 Si 2 1.998418 1.986246 0.015336 0.012172
10 Si 2 1.783231 1.769268 0.447501 0.013963
11 Si 2 2.034245 2.019979 -0.054223 0.014266
12 Si 2 2.034225 2.019968 -0.054192 0.014257
13 Si 2 2.073779 2.056944 -0.130723 0.016835
14 Si 2 2.073644 2.056808 -0.130452 0.016837
15 Si 2 1.961237 1.942581 0.096182 0.018656
16 Si 2 2.033788 2.019380 -0.053168 0.014407
17 Si 2 1.998455 1.986286 0.015259 0.012170
18 Si 2 2.034155 2.019901 -0.054056 0.014253
19 Si 2 2.034207 2.019948 -0.054155 0.014259
20 Si 2 1.782973 1.769014 0.448013 0.013958
21 Si 2 2.073908 2.057057 -0.130964 0.016851
22 Si 2 1.961171 1.942520 0.096309 0.018651
23 Si 2 2.073796 2.056947 -0.130743 0.016848
24 Si 2 2.033656 2.019262 -0.052918 0.014394
25 Si 2 2.119993 2.107683 -0.227676 0.012310
26 Si 2 2.009182 1.993899 -0.003081 0.015284
27 Si 2 1.939375 1.924539 0.136087 0.014836
28 Si 2 2.009091 1.993827 -0.002917 0.015264
29 Si 2 2.070481 2.055880 -0.126360 0.014601
30 Si 2 1.960652 1.944715 0.094632 0.015937
31 Si 2 1.960619 1.944681 0.094700 0.015938
32 Si 2 2.013389 1.995516 -0.008905 0.017872
33 Si 2 1.998351 1.986178 0.015472 0.012173
34 Si 2 2.034120 2.019855 -0.053975 0.014266
35 Si 2 1.782447 1.768472 0.449081 0.013974
36 Si 2 2.034176 2.019914 -0.054090 0.014262
37 Si 2 1.961178 1.942526 0.096296 0.018653
38 Si 2 2.073862 2.057029 -0.130891 0.016833
39 Si 2 2.073890 2.057061 -0.130951 0.016829
40 Si 2 2.033562 2.019154 -0.052717 0.014408
41 Si 2 2.119989 2.107688 -0.227676 0.012301
42 Si 2 2.009218 1.993928 -0.003146 0.015290
43 Si 2 2.009333 1.994060 -0.003394 0.015273
44 Si 2 1.939566 1.924732 0.135702 0.014833
45 Si 2 1.960753 1.944834 0.094413 0.015918
46 Si 2 2.070840 2.056253 -0.127093 0.014587
47 Si 2 1.960689 1.944755 0.094556 0.015934
48 Si 2 2.013457 1.995580 -0.009038 0.017877
49 Si 2 2.119807 2.107508 -0.227315 0.012299
50 Si 2 1.939500 1.924671 0.135829 0.014829
51 Si 2 2.009356 1.994074 -0.003430 0.015282
52 Si 2 2.009159 1.993879 -0.003038 0.015280
53 Si 2 1.960757 1.944832 0.094411 0.015925
54 Si 2 1.960728 1.944788 0.094484 0.015940
55 Si 2 2.070921 2.056335 -0.127256 0.014586
56 Si 2 2.013442 1.995573 -0.009016 0.017869
57 Si 2 2.033993 2.021558 -0.055551 0.012434
58 Si 2 2.034324 2.020598 -0.054921 0.013726
59 Si 2 2.034354 2.020633 -0.054987 0.013721
60 Si 2 2.034287 2.020581 -0.054868 0.013706
61 Si 2 1.959797 1.945105 0.095098 0.014692
62 Si 2 1.959778 1.945088 0.095134 0.014690
63 Si 2 1.959843 1.945143 0.095013 0.014700
64 Si 2 1.788493 1.773843 0.437664 0.014649
# Total charge and spin 128.000000 127.000000 0.000000 1.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 B 1 3.000 1.424 1.404 0.021 0.172
2 Si 2 4.000 2.008 1.992 0.016 -0.001
3 Si 2 4.000 2.008 1.992 0.016 -0.001
4 Si 2 4.000 2.008 1.992 0.016 -0.001
5 Si 2 4.000 2.012 1.992 0.020 -0.003
6 Si 2 4.000 2.012 1.992 0.020 -0.003
7 Si 2 4.000 2.012 1.992 0.020 -0.003
8 Si 2 4.000 2.006 1.991 0.015 0.003
9 Si 2 4.000 2.007 1.992 0.015 0.000
10 Si 2 4.000 2.034 2.018 0.016 -0.051
11 Si 2 4.000 2.006 1.991 0.015 0.003
12 Si 2 4.000 2.006 1.991 0.015 0.003
13 Si 2 4.000 2.010 1.994 0.016 -0.004
14 Si 2 4.000 2.010 1.994 0.016 -0.004
15 Si 2 4.000 2.008 1.991 0.017 0.002
16 Si 2 4.000 2.005 1.992 0.013 0.003
17 Si 2 4.000 2.007 1.992 0.015 0.000
18 Si 2 4.000 2.006 1.991 0.015 0.003
19 Si 2 4.000 2.006 1.991 0.015 0.003
20 Si 2 4.000 2.034 2.018 0.016 -0.051
21 Si 2 4.000 2.010 1.994 0.016 -0.004
22 Si 2 4.000 2.008 1.991 0.017 0.002
23 Si 2 4.000 2.010 1.994 0.016 -0.004
24 Si 2 4.000 2.005 1.992 0.013 0.003
25 Si 2 4.000 2.005 1.990 0.014 0.005
26 Si 2 4.000 2.009 1.992 0.016 -0.001
27 Si 2 4.000 2.006 1.991 0.015 0.003
28 Si 2 4.000 2.008 1.992 0.016 -0.001
29 Si 2 4.000 2.009 1.995 0.014 -0.004
30 Si 2 4.000 2.007 1.991 0.015 0.002
31 Si 2 4.000 2.007 1.991 0.015 0.002
32 Si 2 4.000 2.008 1.993 0.015 -0.001
33 Si 2 4.000 2.007 1.992 0.015 0.000
34 Si 2 4.000 2.006 1.991 0.015 0.003
35 Si 2 4.000 2.034 2.018 0.016 -0.051
36 Si 2 4.000 2.006 1.991 0.015 0.003
37 Si 2 4.000 2.008 1.991 0.017 0.002
38 Si 2 4.000 2.010 1.994 0.016 -0.004
39 Si 2 4.000 2.010 1.994 0.016 -0.004
40 Si 2 4.000 2.005 1.992 0.013 0.003
41 Si 2 4.000 2.005 1.990 0.014 0.005
42 Si 2 4.000 2.009 1.992 0.016 -0.001
43 Si 2 4.000 2.009 1.992 0.016 -0.001
44 Si 2 4.000 2.006 1.991 0.015 0.003
45 Si 2 4.000 2.007 1.991 0.015 0.002
46 Si 2 4.000 2.009 1.995 0.014 -0.004
47 Si 2 4.000 2.007 1.991 0.015 0.002
48 Si 2 4.000 2.008 1.993 0.015 -0.001
49 Si 2 4.000 2.005 1.990 0.014 0.005
50 Si 2 4.000 2.006 1.991 0.015 0.003
51 Si 2 4.000 2.009 1.992 0.016 -0.001
52 Si 2 4.000 2.009 1.992 0.016 -0.001
53 Si 2 4.000 2.007 1.991 0.015 0.002
54 Si 2 4.000 2.007 1.991 0.015 0.002
55 Si 2 4.000 2.009 1.995 0.014 -0.004
56 Si 2 4.000 2.008 1.993 0.015 -0.001
57 Si 2 4.000 2.006 1.991 0.015 0.003
58 Si 2 4.000 2.006 1.991 0.014 0.003
59 Si 2 4.000 2.006 1.991 0.014 0.003
60 Si 2 4.000 2.006 1.991 0.014 0.003
61 Si 2 4.000 2.007 1.992 0.015 0.002
62 Si 2 4.000 2.007 1.992 0.015 0.002
63 Si 2 4.000 2.007 1.992 0.015 0.002
64 Si 2 4.000 2.035 2.015 0.020 -0.049
Total Charge -0.000
!-----------------------------------------------------------------------------!
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.24761684 -0.21005596 -0.21005265 -0.20991457
-0.20991233 -0.20987469 -0.20982233 -0.17720952
-0.17716425 -0.17716342 -0.17616560 -0.17616505
-0.17580411 -0.17580238 -0.17570219 -0.17482003
-0.17471880 -0.17467778 -0.17467481 -0.16496042
-0.16461239 -0.16460871 -0.16391341 -0.10141321
-0.10136894 -0.10136589 -0.10071694 -0.10069016
-0.10068694 -0.09623194 -0.09622621 -0.09574275
-0.09459528 -0.09459273 -0.09446066 -0.09392152
-0.09391859 -0.09327054 -0.09312984 -0.09312439
-0.09154216 -0.06925936 -0.06925328 -0.06854260
-0.06646152 -0.01716465 -0.01716325 -0.01691256
-0.01690854 -0.01640237 -0.01609424 -0.01585804
-0.01585485 -0.01584354 -0.01546627 -0.01546295
-0.01085743 0.04451906 0.04452061 0.04457257
0.04481600 0.04481969 0.04651236 0.04651480
0.04660557 0.04730977 0.04777077 0.04778866
0.04779127 0.04841278 0.04846235 0.04846504
0.04901959 0.04970981 0.04971136 0.04976031
0.05080208 0.05080448 0.05092612 0.05092805
0.05093069 0.05410379 0.05410730 0.05470963
0.05472998 0.05473465 0.05521296 0.08178437
0.08190940 0.08191052 0.08247032 0.08247388
0.08261535 0.11496417 0.11497001 0.11523033
0.11583525 0.11607314 0.11607786 0.11684118
0.11701478 0.11701659 0.11863285 0.11863473
0.11891927 0.13598666 0.13610025 0.13610273
0.13626558 0.13627167 0.13674419 0.13675192
0.13710527 0.13714207 0.13888666 0.13913097
0.13913259 0.14041067 0.14042432 0.14145050
0.14185894 0.14237944 0.14238601 0.14355362
0.14355701 0.18529943 0.18531101 0.18707435
Fermi Energy [eV] : 5.090552
Eigenvalues of the occupied subspace spin 2
---------------------------------------------
-0.24700665 -0.20944883 -0.20944567 -0.20929524
-0.20929298 -0.20925050 -0.20916907 -0.17659966
-0.17652145 -0.17652067 -0.17555200 -0.17555169
-0.17520375 -0.17520183 -0.17497213 -0.17424736
-0.17402133 -0.17399786 -0.17399475 -0.16459169
-0.16380040 -0.16379652 -0.16311301 -0.10110740
-0.10103047 -0.10102712 -0.09972705 -0.09969213
-0.09968857 -0.09582028 -0.09581494 -0.09483134
-0.09413068 -0.09412813 -0.09396317 -0.09297765
-0.09297447 -0.09275568 -0.09215606 -0.09215096
-0.09051938 -0.06897773 -0.06897097 -0.06776941
-0.06550949 -0.01678799 -0.01678592 -0.01648826
-0.01648545 -0.01576329 -0.01553232 -0.01498230
-0.01494603 -0.01494045 -0.01443391 -0.01443052
-0.00997394 0.04479129 0.04479233 0.04495339
0.04561676 0.04562089 0.04692237 0.04692495
0.04728369 0.04756187 0.04840815 0.04841050
0.04859191 0.04903217 0.04904865 0.04905173
0.04956795 0.05024478 0.05024630 0.05029725
0.05135235 0.05135461 0.05146640 0.05146915
0.05149620 0.05484325 0.05484648 0.05545374
0.05547636 0.05548113 0.05601232 0.08203468
0.08241602 0.08241845 0.08331003 0.08331296
0.08373207 0.11531722 0.11532306 0.11607750
0.11648610 0.11696993 0.11697634 0.11708462
0.11794256 0.11794407 0.11923447 0.11923609
0.12013001 0.13621532 0.13655560 0.13656103
0.13675725 0.13676206 0.13765990 0.13786273
0.13786870 0.13859052 0.13957778 0.14005674
0.14005790 0.14067848 0.14069209 0.14232153
0.14289516 0.14290141 0.14329475 0.14503735
0.14503955 0.18547602 0.18548865
Fermi Energy [eV] : 5.047403
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
0.21329410 0.21329456 0.21491277 0.21506095
0.21506466 0.21662799 0.22809915 0.22810141
0.22818769
Lowest eigenvalues of the unoccupied subspace spin 2
---------------------------------------------
0.18946119 0.21357495 0.21357504 0.21519425
0.21531221 0.21531612 0.21688112 0.22841688
0.22841896
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -250.401835328953041
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 13 x 32 x 13 177209344 0.0% 100.0% 0.0%
flops 13 x 13 x 9 430260480 0.0% 100.0% 0.0%
flops 13 x 13 x 32 6119260160 0.0% 100.0% 0.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 6.726730E+09 0.0% 100.0% 0.0%
flops max/rank 184.952248E+06 0.0% 100.0% 0.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 723584 0.0% 100.0% 0.0%
number of processed stacks 16512 0.0% 100.0% 0.0%
average stack size 0.0 43.8 0.0
marketing flops 12.178989E+09
-------------------------------------------------------------------------------
# multiplications 69
max memory usage/rank 809.947136E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 66240
MPI messages size (bytes):
total size 931.573760E+06
min size 0.000000E+00
max size 137.904000E+03
average size 14.063613E+03
MPI breakdown and total messages size (bytes):
size <= 128 38368 0
128 < size <= 8192 2448 12220416
8192 < size <= 32768 12928 221165568
32768 < size <= 131072 12408 686052224
131072 < size <= 4194304 88 12135552
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
*** WARNING in dbcsr_mm.F:294 :: Using a non-square number of MPI ranks ***
*** might lead to poor performance. Used ranks: 48 Suggested: 49 100 ***
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 4 12.
MP_Allreduce 506 9.
MP_Alltoall 1944 33058.
MP_ISend 3312 7069.
MP_IRecv 3312 5014.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- GRID STATISTICS -
- -
-------------------------------------------------------------------------------
LP KERNEL BACKEND COUNT PERCENT
2 collocate ortho REF 9354730 38.28%
2 integrate ortho REF 9087452 37.18%
3 collocate ortho REF 2842910 11.63%
3 integrate ortho REF 2761684 11.30%
4 collocate ortho REF 193550 0.79%
4 integrate ortho REF 188020 0.77%
0 collocate general REF 6144 0.03%
0 integrate general REF 6144 0.03%
-------------------------------------------------------------------------------
MEMORY| Estimated peak process memory [MiB] 774
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 89590 cutoff [a.u.] 250.00
count for grid 2: 163485 cutoff [a.u.] 83.33
count for grid 3: 165628 cutoff [a.u.] 27.78
count for grid 4: 105066 cutoff [a.u.] 9.26
total gridlevel count : 523769
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 248 2459032.
MP_Allreduce 1160 412.
MP_Sync 140
MP_Alltoall 1488 2465901.
MP_ISendRecv 19458 60352.
MP_Wait 28120
MP_comm_split 68
MP_ISend 7952 143629.
MP_IRecv 7952 143621.
MP_Recv 44 79872.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- R E F E R E N C E S -
- -
-------------------------------------------------------------------------------
CP2K version 9.1, the CP2K developers group (2021).
CP2K is freely available from https://www.cp2k.org/ .
Kuehne,Thomas D.; Iannuzzi,Marcella; Del Ben,Mauro;
Rybkin,Vladimir V.; Seewald,Patrick; Stein,Frederick; Laino,Teodoro;
Khaliullin,Rustam Z.; Schuett,Ole; Schiffmann,Florian; Golze,Dorothea;
Wilhelm,Jan; Chulkov,Sergey; Bani-Hashemian,Mohammad Hossein;
Weber,Valery; Borstnik,Urban; Taillefumier,Mathieu;
Jakobovits,Alice Shoshana; Lazzaro,Alfio; Pabst,Hans; Mueller,Tiziano;
Schade,Robert; Guidon,Manuel; Andermatt,Samuel; Holmberg,Nico;
Schenter,Gregory K.; Hehn,Anna; Bussy,Augustin; Belleflamme,Fabian;
Tabacchi,Gloria; Gloess,Andreas; Lass,Michael; Bethune,Iain;
Mundy,Christopher J.; Plessl,Christian; Watkins,Matt;
VandeVondele,Joost; Krack,Matthias; Hutter,Juerg.
The Journal of Chemical Physics, 152 (19), (2020).
CP2K: An electronic structure and molecular dynamics software package -
Quickstep: Efficient and accurate electronic structure calculations.
https://doi.org/10.1063/5.0007045
Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost.
Electronic Structure Calculations on Graphics Processing Units, John
Wiley & Sons, Ltd, 173-190 (2016).
GPU-Accelerated Sparse Matrix-Matrix Multiplication for
Linear Scaling Density Functional Theory.
https://doi.org/10.1002/9781118670712.ch8
Heinecke, A; Henry, G; Hutchinson, M; Pabst, H.
Proceedings of Intl. Supercomputing Conference, 981-991 (2016).
LIBXSMM: Accelerating Small Matrix Multiplications
by Runtime Code Generation.
https://doi.org/10.1109/SC.2016.83
Borstnik, U; VandeVondele, J; Weber, V; Hutter, J.
PARALLEL COMPUTING, 40 (5-6), 47-58 (2014).
Sparse matrix multiplication: The distributed block-compressed sparse
row library.
https://doi.org/10.1016/j.parco.2014.03.012
Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J.
WIREs Comput Mol Sci., 4 (1), 15-25 (2014).
CP2K: atomistic simulations of condensed matter systems.
https://doi.org/10.1002/wcms.1159
Marek, A; Blum, V; Johanni, R; Havu, V; Lang, B; Auckenthaler, T;
Heinecke, A; Bungartz, H; Lederer, H.
Journal of Physics: Condensed Matter, 26 (21), (2014).
The ELPA library: scalable parallel eigenvalue solutions for
electronic structure
theory and computational science.
https://doi.org/10.1088/0953-8984/26/21/213201
VandeVondele, J; Hutter, J.
JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007).
Gaussian basis sets for accurate calculations on molecular systems in
gas and condensed phases.
https://doi.org/10.1063/1.2770708
Krack, M.
THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005).
Pseudopotentials for H to Kr optimized for gradient-corrected
exchange-correlation functionals.
https://doi.org/10.1007/s00214-005-0655-y
VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005).
QUICKSTEP: Fast and accurate density functional calculations using a
mixed Gaussian and plane waves approach.
https://doi.org/10.1016/j.cpc.2004.12.014
Frigo, M; Johnson, SG.
PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).
The design and implementation of FFTW3.
https://doi.org/10.1109/JPROC.2004.840301
Hartwigsen, C; Goedecker, S; Hutter, J.
PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998).
Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
https://doi.org/10.1103/PhysRevB.58.3641
Lippert, G; Hutter, J; Parrinello, M.
MOLECULAR PHYSICS, 92 (3), 477-487 (1997).
A hybrid Gaussian and plane wave density functional scheme.
https://doi.org/10.1080/002689797170220
Perdew, JP; Burke, K; Ernzerhof, M.
PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996).
Generalized gradient approximation made simple.
https://doi.org/10.1103/PhysRevLett.77.3865
Goedecker, S; Teter, M; Hutter, J.
PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996).
Separable dual-space Gaussian pseudopotentials.
https://doi.org/10.1103/PhysRevB.54.1703
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.020 0.022 38.725 38.725
qs_energies 1 2.0 0.001 0.001 38.463 38.464
scf_env_do_scf 1 3.0 0.000 0.000 37.608 37.610
scf_env_do_scf_inner_loop 34 4.0 0.002 0.003 37.608 37.610
qs_ks_update_qs_env 34 5.0 0.000 0.000 20.467 20.468
rebuild_ks_matrix 34 6.0 0.000 0.001 20.463 20.463
qs_ks_build_kohn_sham_matrix 34 7.0 0.004 0.005 20.462 20.463
sum_up_and_integrate 34 8.0 0.043 0.051 14.263 14.264
integrate_v_rspace 68 9.0 0.001 0.002 14.219 14.221
qs_rho_update_rho 35 5.0 0.001 0.001 12.864 12.864
calculate_rho_elec 70 6.0 0.029 0.039 12.863 12.864
grid_integrate_task_list 68 10.0 9.890 10.199 9.890 10.199
grid_collocate_task_list 70 7.0 9.266 9.608 9.266 9.608
pw_transfer 1267 9.5 0.088 0.100 6.732 6.763
fft_wrap_pw1pw2 1199 10.5 0.008 0.009 6.614 6.646
fft_wrap_pw1pw2_250 785 11.6 0.600 0.675 6.321 6.356
rs_pw_transfer 556 9.5 0.004 0.005 5.537 5.846
qs_vxc_create 34 8.0 0.002 0.003 5.760 5.764
xc_vxc_pw_create 34 9.0 0.200 0.228 5.758 5.762
fft3d_ps 1199 12.5 2.800 2.996 5.277 5.346
potential_pw2rs 68 10.0 0.008 0.009 3.965 3.971
density_rs2pw 70 7.0 0.004 0.004 3.530 3.823
xc_rho_set_and_dset_create 34 10.0 0.089 0.102 2.717 2.873
rs_pw_transfer_PW2RS_250 70 11.9 0.857 0.922 2.644 2.730
qs_scf_new_mos 34 5.0 0.001 0.001 2.570 2.572
eigensolver 68 6.0 0.004 0.005 2.309 2.310
gspace_mixing 33 5.0 0.029 0.036 2.091 2.091
rs_pw_transfer_RS2PW_250 72 9.0 0.774 0.847 1.748 2.051
mp_alltoall_z22v 1199 14.5 1.815 1.969 1.815 1.969
cp_fm_diag_elpa 68 7.0 0.000 0.001 1.882 1.888
cp_fm_redistribute_end 68 8.0 1.218 1.817 1.225 1.818
mp_waitany 7952 11.4 1.248 1.790 1.248 1.790
cp_fm_diag_elpa_base 68 8.0 0.572 1.720 0.586 1.761
broyden_mixing 33 6.0 1.366 1.378 1.421 1.426
x_to_yz 578 13.8 0.421 0.524 1.273 1.387
rs_grid_zero 72 12.7 1.209 1.227 1.209 1.227
yz_to_x 483 13.3 0.192 0.213 1.151 1.227
-------------------------------------------------------------------------------
The number of warnings for this run is : 1
-------------------------------------------------------------------------------
**** **** ****** ** PROGRAM ENDED AT 2022-07-28 10:54:14.293
***** ** *** *** ** PROGRAM RAN ON gadi-cpu-clx-1692.gadi.nci.org
** **** ****** PROGRAM RAN BY hm1876
***** ** ** ** ** PROGRAM PROCESS ID 2408845
**** ** ******* ** PROGRAM STOPPED IN /scratch/ad73/hm1876/Si/cp2k/c_cell/P
BE/DZVP-GTH-PBE/supercell/1B/2x2x2/wa
nnier/test
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