System = Bulk C3N4 ISTART = 0 GGA = PE #vdW default values stated exp 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 = 12 #Electronic ISMEAR = 0 SIGMA = 0.05 PREC = Normal ENCUT = 500 LREAL = Auto EDIFF = 1E-5 NELM = 200 ISPIN = 2 MAGMOM = 206*0.1 4*3 1*8 28*1 #Geometry relaxation NSW = 200 EDIFFG = -0.05 IBRION = 2 POTIM = 0.3 #ISIF = 3 #Projections and DOS NEDOS = 1800 EMIN = -12 EMAX = 7 LORBIT = 11 #Output LWAVE = .FALSE. #write WAVECAR LCHARG = .TRUE. #write CHGCAR LAECHG = .TRUE. LVTOT = .FALSE. #write LOCPOT LDIPOL = .TRUE. IDIPOL = 3