ISTART = 0
   ICHARG = 2

 general:
   SYSTEM = AuCoOPBEsol
   ENMAX  = 400
   ALGO= Fast
   LORBIT = 11
   Prec = Accurate
   GGA = PS
# PBE + U calculation:
LDAU = .TRUE.                    # Switch on LDA+U
LDAUTYPE = 2                     # LSDA + U Dudarev's approach = type 2 in vasp
# Add on-site interaction for the repective atoms (same order as in POSCAR) 
LDAUL =  -1   2    -1  -1  -1   #  -1   # 2 for d-orbital interactions, -1 no on-site interaction
LDAUU =  0.0  3.0   0  0   0  #  0.0  # Define U-parameters for on-site Coulomb interaction
LDAUJ =  0.0  1.0   0  0   0  #  0.0  # Define J-parameters for on-site Exchange interaction
LDAUPRINT = 0              # to print occupation matrix in OUTC
LMAXMIX = 6  #DFT+U calculations may require LMAXMIX to 4 for d-electrons (or 6 for f-elements) for faster convergence to the groundstate

# Dipole correction:
LDIPOL = .TRUE. # switches on dipole correction
IDIPOL = 3 #for dipole in Z direction

# ionic convergence
#IBRION = 1  # opt algorithm
#EDIFFG = -0.03 # for surfaces between -0.03 and -0.05
#NSW = 300 # maximum number of ionic steps
#POTIM = 0.05 # stepsize

#ionic steps:         
  IBRION =   2     #  
  POTIM  =   0.150 # Between 0.15 and 0.25.                  
  EDIFFG =  -0.020 # In eV/Å
  NSW    = 300     # 

# Spin-polarized calculation
ISPIN = 2
MAGMOM = 48*0 +3.0 -3.0 +3.0 -3.0  +3.0 -3.0 +3.0 -3.0  +3.0 -3.0 +3.0 -3.0  +3.0 -3.0 +3.0 -3.0 16*0 3*0  #AFM
#NUPDOWN = 0


van der Waals:                                              
  LVDW   =   T                                              
  VDW_VERSION= 2 ; VDW_RADIUS = 40 ; VDW_SCALING = 0.75     
# Parameters:  Au    Co     O     C     O  
  VDW_C6 =    7.308 2.565 0.700 1.750 0.700
  VDW_R0 =    1.823 1.349 1.342 1.452 1.342