#Generated by Multiwfn
&GLOBAL
PROJECT kpconv
PRINT_LEVEL LOW
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&SUBSYS
&CELL
A 6.73500000 0.00000000 0.00000000
B -4.04914550 6.17597326 0.00000000
C 0.00000000 0.00000000 22.48700000
PERIODIC XYZ #Direction(s) of applied PBC (geometry aspect)
&END CELL
&COORD
Ca 0.03297833 2.67296123 4.62265259
Ca 1.31469853 5.69918813 6.59948476
Si 3.54202351 2.38516087 3.53900406
Si 3.07068302 4.65112546 1.60039979
Si 1.18675561 5.98884127 3.54687451
O 3.14422229 3.12442487 2.11827540
O 4.39111710 1.09932324 2.98402490
O 4.45998878 3.31588004 4.45692340
O 2.25521173 1.89170061 4.36697540
O 3.00042746 4.60727605 0.00000000
O -2.34970693 5.51514412 2.11377800
O 0.06112085 2.68037240 2.11152930
O 1.70327996 5.31195460 2.13851370
O 0.23854800 5.00871431 4.38496500
O 6.46158922 0.28347717 4.46366950
O 1.98908214 1.35253814 0.00000000
O 4.96041752 1.46370566 0.00000000
O -0.39714640 4.94077861 0.00000000
Ca 0.03297833 2.67296123 17.86434741
Ca 3.40047833 2.67296123 15.86615259
Ca 3.40047833 2.67296123 6.62084741
Ca 1.31469853 5.69918813 15.88751524
Ca -2.05280147 5.69918813 17.84298476
Ca -2.05280147 5.69918813 4.64401524
Si 3.54202351 2.38516087 18.94799594
Si 0.17452351 2.38516087 14.78250406
Si 0.17452351 2.38516087 7.70449594
Si 3.07068302 4.65112546 20.88660021
Si -0.29681698 4.65112546 12.84389979
Si -0.29681698 4.65112546 9.64310021
Si 1.18675561 5.98884127 18.94012549
Si -2.18074439 5.98884127 14.79037451
Si -2.18074439 5.98884127 7.69662549
O 3.14422229 3.12442487 20.36872460
O -0.22327771 3.12442487 13.36177540
O -0.22327771 3.12442487 9.12522460
O 4.39111710 1.09932324 19.50297510
O 1.02361710 1.09932324 14.22752490
O 1.02361710 1.09932324 8.25947510
O 4.45998878 3.31588004 18.03007660
O 1.09248878 3.31588004 15.70042340
O 1.09248878 3.31588004 6.78657660
O 2.25521173 1.89170061 18.12002460
O -1.11228827 1.89170061 15.61047540
O -1.11228827 1.89170061 6.87652460
O -0.36707254 4.60727605 11.24350000
O -2.34970693 5.51514412 20.37322200
O 1.01779307 5.51514412 13.35727800
O 1.01779307 5.51514412 9.12972200
O 0.06112085 2.68037240 20.37547070
O 3.42862085 2.68037240 13.35502930
O 3.42862085 2.68037240 9.13197070
O 1.70327996 5.31195460 20.34848630
O -1.66422004 5.31195460 13.38201370
O -1.66422004 5.31195460 9.10498630
O 0.23854800 5.00871431 18.10203500
O -3.12895200 5.00871431 15.62846500
O -3.12895200 5.00871431 6.85853500
O 6.46158922 0.28347717 18.02333050
O 3.09408922 0.28347717 15.70716950
O 3.09408922 0.28347717 6.77983050
O 5.35658214 1.35253814 11.24350000
O 1.59291752 1.46370566 11.24350000
O 2.97035360 4.94077861 11.24350000
H 0.89783210 2.68176144 1.64087831
H -0.76483226 2.68181644 1.62224475
H 4.26533210 2.68176144 9.60262169
H 2.60266774 2.68181644 9.62125525
H 4.26533210 2.68176144 12.88437831
H 2.60266774 2.68181644 12.86574475
H 0.89783210 2.68176144 20.84612169
H -0.76483226 2.68181644 20.86475525
H 2.84041346 1.79619902 0.00000000
H 1.28701754 2.00729406 0.00000000
H 5.81174884 1.90736654 0.00000000
H 4.25835292 2.11846158 0.00000000
H 0.45418493 5.38443949 0.00000000
H -1.09921099 5.59553452 0.00000000
H 6.20791346 1.79619902 11.24350000
H 4.65451754 2.00729406 11.24350000
H 2.44424884 1.90736654 11.24350000
H 0.89085292 2.11846158 11.24350000
H 3.82168493 5.38443949 11.24350000
H 2.26828901 5.59553452 11.24350000
&END COORD
&KIND Ca
ELEMENT Ca
BASIS_SET DZVP-MOLOPT-SR-GTH-q10
POTENTIAL GTH-PBE
&END KIND
&KIND Si
ELEMENT Si
BASIS_SET DZVP-MOLOPT-SR-GTH-q4
POTENTIAL GTH-PBE
&END KIND
&KIND O
ELEMENT O
BASIS_SET DZVP-MOLOPT-SR-GTH-q6
POTENTIAL GTH-PBE
&END KIND
&KIND H
ELEMENT H
BASIS_SET DZVP-MOLOPT-SR-GTH-q1
POTENTIAL GTH-PBE
&END KIND
&END SUBSYS
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME POTENTIAL
# WFN_RESTART_FILE_NAME kpconv-RESTART.wfn
CHARGE 0 #Net charge
MULTIPLICITY 1 #Spin multiplicity
&KPOINTS
SCHEME MONKHORST-PACK kp_test
&END KPOINTS
&QS
EPS_DEFAULT 1.0E-11 #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 350
REL_CUTOFF 50
&END MGRID
&SCF
MAX_SCF 128
EPS_SCF 5.0E-06 #Convergence threshold of density matrix of inner SCF
# SCF_GUESS RESTART #Use wavefunction from WFN_RESTART_FILE_NAME file as initial guess
# IGNORE_CONVERGENCE_FAILURE #Continue calculation even if SCF not converged, works for version >= 2024.1
&DIAGONALIZATION
ALGORITHM STANDARD #Algorithm for diagonalization
&END DIAGONALIZATION
&MIXING #How to mix old and new density matrices
METHOD BROYDEN_MIXING #PULAY_MIXING is also a good alternative
ALPHA 0.4 #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 #Note: Use "&RESTART OFF" can prevent generating .wfn file
BACKUP_COPIES 0 #Maximum number of backup copies of wfn file. 0 means never
&END RESTART
&END PRINT
&END SCF
&END DFT
&END FORCE_EVAL