
# Parallel setting MAXCORE = 100
NCORE = 10         ! sqrt(COREs)
NPAR = 10           ! NCORE*NPAR=CORES
KPAR = 1

# Main
ISTART = 0         ! 0:scratch 1:restart [1: if WAVECAR exist]
ICHARG = 2         ! 0:calculate from wfc 1:read CHGCAR  [2: if ISTART=0]
LREAL = .FALSE.      ! projection, real or reciplocal [.FALSE.:reciplocal]
LWAVE  = .FALSE.   ! WAVECARの出力(TRUE or FALSE)
LCHARG = .FALSE.   ! CHG,CHGCARの出力(TRUE or FALSE)
ISYM = 0           ! symmetry 0:no-check 1:check 2: reduce memory check [1]
SYMPREC = 1E-5     ! threhold for symmetry check [1E-5]
PREC = Accurate     ! precision Low|Medium|High|Normal|Accurate (ENCUT set)
ENCUT = 1300  ! cut-off energy eV, default: max(ENMAX)
ISPIN = 1          ! 1:non-spin 2:spin
ALGO = Normal      ! opt. algorithm [Normal] | VeryFast | Fast | Conjugate
NELM = 100         ! maximum number of SCF
EDIFF = 1.0E-06    ! threshold electronic SCF-loop in eV. [1.0E-4]
                   ! https://www.vasp.at/wiki/index.php/ISMEAR
ISMEAR = 0
SIGMA = 0.05       ! https://www.vasp.at/wiki/index.php/GGA
METAGGA = R2SCAN   ! https://www.vasp.at/wiki/index.php/IVDW
IVDW=12            ! DFT-D3(BJ)
VDW_S8 = 0.78981345  ! r2SCAN-D3(BJ), Ehlert et al. JCP 154, 061101 (2021)
VDW_A1 = 0.49484001
VDW_A2 = 5.73083694
LASPH = .TRUE.     ! aspherical contributions in PAW spheres (meta-GGA)
LMIXTAU = .TRUE.   ! mix kinetic energy density

# SP
IBRION = -1       ! single point
NSW = 0
ISIF = 2           ! compute stress tensor

# set_ngxf.py: fine-grid spacing <= 0.0372 A (box 16.0646 x 16.0646 x 16.0646 A)
NGXF = 432; NGYF = 432; NGZF = 432
