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INCAR
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# VASP INCAR TEMPLATE
# -Uthpala Herath
#-------------------- STARTING PARAMETERS --------------------
system = Default
#ICHARG=11
#ISTART = 0
#GGA = PS
PREC = Accurate
LREAL = .FALSE.
ADDGRID = .TRUE.
LASPH = .TRUE.
LMAXMIX = 4 # d-orbitals:4, f-orbtials:6
#ISYM = -1
#NBANDS = 60
#-------------------- OUTPUTS --------------------
LORBIT = 11
LWAVE = .FALSE.
LCHARG = .TRUE.
#-------------------- PARALLELIZATION --------------------
NCORE = 1
NSIM = 1
#NPAR = 10
KPAR = 4
#-------------------- ELECTRONIC MINIMIZATION --------------------
ENCUT = 600
EDIFF = 1E-08
NELM = 100
NELMIN = 8
#IALGO = 38
ALGO = Normal
#-------------------- IONIC/CELL RELAXATION --------------------
#EDIFFG = -1E-04
#ISIF = 3 # 2:ions, 7:cell
#IBRION = 2 # CGA:2, Phonons:8
#NSW = 100
# Elastic Constants
#ISIF = 3
#IBRION = 6
#NSW = 1
#POTIM = 0.015
#NFREE = 2
#-------------------- DOS --------------------
ISMEAR = 2 # Metals:2, SC/Insulators:-5, 0, Bands:0
SIGMA = 0.2 # Metals:0.2, SC/Insulators:0.05
#NEDOS = 3000
#-------------------- SPIN --------------------
ISPIN = 1
#MAGMOM = 4*0 4*0 4*3.7 12*0
#-------------------- DFT+U --------------------
LDAU = .FALSE.
LDAUTYPE = 1
LDAUL = -1 -1 2 -1
LDAUU = 0.0 0.0 2.7 0.0
LDAUJ = 0.0 0.0 1.0 0.0
LDAUPRINT = 2
#-------------------- VCA --------------------
#LVCADER = .TRUE.
#VCA = 0.30 0.70 1.00 1.00
#-------------------- HF --------------------
# LHFCALC = .FALSE.
# TIME = 0.4
# AEXX = 1.0
# ALDAC = 0.0
# AGGAC = 0.0
# PRECFOCK = Normal ! used PRECFOCK = Normal for high quality calculations
# NKRED = 2 ! omit flag for high quality calculations
#-------------------- WANNIER90 --------------------
LWANNIER90 = .FALSE.
LWRITE_UNK = .FALSE.
#-------------------- LOPTICS --------------------
LOPTICS = .FALSE.
#-------------------- SOC --------------------
#LSORBIT = .TRUE.
#SAXIS = 0 0 1
#GGA_COMPAT = .FALSE.
#-------------------- VDW Correction --------------------
#GGA=OR
#LUSE_VDW=.TRUE.
#AGGAC = 0.0000
#-------------------- NEB --------------------
#LCLIMB = .TRUE.
#ICHAIN = 0
#IMAGES = 8 # Excluding end points
#SPRING = -5.0
#LNEBCELL = .FALSE. # Requires ISIF = 3 and IOPT = 3
## Force optimizer (Set vasp to do Damped MD with 0 time steps trigger NEB optimization)
#EDIFFG=-0.05
#IBRION = 3 # Disable VASP defaults
#POTIM = 0 # Disable VASP defaults
#IOPT = 3 # 3:quick min, 7:FIRE
#NSW = 1000
#ISIF = 0
#LSCALAPACK = .FALSE.