System = Bulk Gaphite ISTART = 0 #default GGA = PE #PBE default #vdW default values stated exp; D3 Grimme IVDW = 11 VDW_RADIUS = 50.2 VDW_CNRADIUS = 20.0 VDW_S6 = 1.0000 VDW_S8 = 0.7220 VDW_SR = 1.2170 rs18 = 1.0000 alpha6 = 14.0000 alpha8 = 16.0000 k1-k3 = 16.0000 1.3333 -4.0000 NPAR = 4 #c12 use 12; c24 use 4 #NCORE = 24 #Electronic ISMEAR = 0 #Gaussian SIGMA = 0.05 #small value for non-metals PREC = Normal #default ENCUT = 450 LREAL = Auto EDIFF = 1E-5 NELM = 200 #Geometry relaxation #NSW = 400 EDIFFG = 1E-4 #if want to switch to forces use -0.01 IBRION = -1 POTIM = 0.2 #ISIF = 3 #Projections and DOS #NEDOS = 1200 #EMIN = -7 #EMAX = 1 #LORBIT =10 #Output LWAVE = .FALSE. #write WAVECAR LCHARG = .TRUE. #write CHGCAR LVTOT = .FALSE. #write LOCPOT ISPIN = 2 #MAGMOM = 200*10 121*1 121*1 LDIPOL = .TRUE. IDIPOL = 3