#INCAR for PBE-D3(BJ) slab single point calculations 19-Apr-2024

#Job performance
 NPAR = 4       #Use 4 or 8 with 32 cores
 KPAR = 2       #1 for very large cells, otherwise 2 or 4 is ok

#Method
 GGA = PE
 IVDW = 12              #12 is d3bj dispersion correction
 #LDIPOL=.TRUE.          #True should be used with polarized slabs
 #IDIPOL = 3             #direction of the normal of slab surface
 #DIPOL=0.5 0.5 0.5     #do not set it, VASP default is good for orthorombic
 #NBANDS = 200          #Default is good
 ADDGRID = .TRUE.       #Must be included to reach convergence of large slabs. Check if energy changes!!!!
 LREAL = Auto		#Just to aid convergence with large cells. But can't compare energies!!

 #Type of job
 IBRION = -1            #-1 is SP, 2 is most reliable, 1 is best when close to the minimum

#File writing
 LWAVE = TRUE          #Write WAVECAR? It can be hefty
 LCHARG = TRUE         #Write CHGCAR. Nice to have when restarting (through ICHARG) with small changes

#Calculation accuracy
 ENCUT = 900.000     	#Energy cut-off
 EDIFF = 1.0e-06       #SC-loop condition. 1E-5 is enough for optimizations
 SIGMA = 0.2          #Smearing width in eV. 0.03-0.06.
 PREC = Normal        #Just use accurate
 ISMEAR = 0             #Type of smearing. Use 0, but if they're metallic better use -5!
 NSW = 0              #Max number of ionic steps 0 if IBRION=-1, maybe 200 otherwise

#Calculation performance
 #ALGO = Normal        #Damped with hybrid. Leave default for PBE 
 ISTART = 1            #read the wavecar? 0|1|2|3. Default is 1 if WAVECAR exists
 ICHARG = 1            #read CHGCAR? 0|1|2|4. 
 NELM = 600             #Max number of SC steps 
 AMIN = 0.01            #Use default (usually 0.1) for bulk and 0.01 for slabs

