SYSTEM = Zn-MOF-74
ISTART = 0
PREC = Accurate
ENCUT = 900 
ISPIN = 1
ISYM = 0 

EDIFF  =  1.0E-8    # [Global break cond. for the elec. SC-loop]
EDIFFG =  -0.005     # [Global break cond. for the elec. Ionic-loop]
IBRION = 2          # [2 = Conj. Grad.]
POTIM=0.4
ISIF=1              # 1 - atom position optimization, 3 - cell and atom optimization

NSW = 200           # Number of ionic steps
NELM = 300          # 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
LVDW_EWALD = .TRUE.
VDW_S6 = 1.00000000
VDW_S8 = 0.95948085
VDW_A1 = 0.38574991
VDW_A2 = 4.80688534
SYMPREC = 1.0E-6


#LDAU      = .TRUE.
#LDAUTYPE  = 2
#LDAUL     =    -1  -1  -1  2
#LDAUU     =  0.00 0.00 0.00 3.0 #effektives U also U-J wenn LDAUTYPE 2; LDAUTYPE 1 nur U absolut
#LDAUJ     =  0.00 0.00 0.00 0.00
#LDAUPRINT = 0

#NUPDOWN = 0 
#MAGMOM =  

AMIX = 0.2
BMIX = 0.0001
AMIX_MAG = 0.8
BMIX_MAG = 0.0001
LMAXMIX = 4

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