##### Parallelization
#NCORE =   4  #  parellelization of bands
#KPAR =    1 #  parellelization of k-points
    
##### Electronic structure
#=========================
NELM =  200 # maximum number of SC steps
NELMIN = 5
NELMDL=-5
 
ENCUT = 400.00 # Energy cutoff
PREC = normal # Precision for calculation
EDIFF =  0.100E-04 # Energy tolerance
ISMEAR = 0   # Gaussian mearing
SIGMA =   0.10 # Smearing width in eV
ISPIN =  1  # Non spin-polarised
IMIX =  4  # Pulay mixing
### Perdew-Burke-Ernzerhof (PBE) XC functional [J. P. Perdew, K. Burke, and M. Ernzerhof. Phys. Rev. Lett., 77:3865-3868, Oct 1996]
GGA =  PE
###
GGA_COMPACT =  .FALSE.  # For GGA symmetry
LASPH       =  .TRUE.   # non-sperical contributions
 
#==== vdW (please check option against VASP version)
# Method DFT-D3 of Grimme with no damping [S. Grimme et al. JCP, 132(15):154104 (2010)]
IVDW = 11       # zero damping DFT-D3 method of Grimme
 
#### Molecular dynamics
IBRION = 0
POTIM =   1.00 # Time step in fs
TEBEG = 400.00 # Temperature in Kelvin
NSW = 2000    # Number of ionic steps
# ==== Atomic masses
POMASS =    12.011   2.014      14.001     15.999   
 
#==== NVT ensemble, Nose-Hoover thermosta
MDALGO = 2
ISIF   = 0
SMASS =0.05
ISYM=0

 
##### Extra directives
#=====================
#LMAXMIX = 4
#LCHARG = .False.
#IALGO = 48
#LREAL= Auto
#LPLANE= .TRUE.
