SYSTEM = CHA

ISTART = 1
PREC = Accurate
ENCUT = 400
ISPIN = 1
ISYM = 0

EDIFF  =  1.0E-7    # [Global break cond. for the elec. SC-loop]
EDIFFG =  -0.005     # [Global break cond. for the elec. Ionic-loop]
IBRION = 1          # [2 = Conj. Grad.]
POTIM=0.4
ISIF=1              # 1 - atom position optimization, 3 - cell and atom optimization

NSW = 900           # Number of ionic steps
NELM = 100          # Number of electronic iterations
NELMIN = 3          # Minimal number of electronic iterations

LCHARG=.FALSE.
LWAVE=.FALSE.

LREAL = .FALSE.     # .False. is more accurate than Auto but slower- CHECK IT! -- SEE ROPT - Recommended for METAGGA
LASPH  = .TRUE.     # VASP also includes non-spherical contributions from the gradient corrections - Recommended for METAGGA
ALGO = Fast         # Recommended for METAGGA
GGA = PE

ISMEAR = 0          # [-1=Fermi smearing -5 Tetrahedron+Bloechl]
SIGMA = 0.2

#D4 Settings
IVDW = 13
VDW_S6 = 1.00000000
VDW_S8 = 0.95948085
VDW_A1 = 0.38574991
VDW_A2 = 4.80688534
SYMPREC = 1.0E-6

NPAR = 8           # nodes 32-->8  48-->12
EOF

