ENCUT = 400.0 eV # energy cut-off for the calculation PREC = Normal # Normal precision which is the default LREAL = Auto # real space projection .FALSE. or Auto EDIFF = 1E-7 # threshold for SCF convergence NSW = 0 # number of ionic steps IBRION = 2 # CG algorithm ISIF = 2 # forces and stress are optimized ISPIN = 2 # spin polarization. 1-no ; 2-yes IVDW = 11 # dispersion. 11-Grimme's D3 ISMEAR = 0 SIGMA = 0.10 # DFT+U settings LDAU = .TRUE. # switch on the +U corrections LDAUTYPE = 2 # Dudarev's approach LDAUL = -1 3 # -1 no U; 1 U to p electrons; 2 d and 3 f. LDAUU = 0.0 5.0 # U values LDAUJ = 0.0 0.0 # do not specify them for Dudarev's approach # make VASP faster ALGO = All LMAXMIX = 6 NSIM = 4 NCORE = 12 ADDGRID = .TRUE. LASPH = .TRUE. # output controls LAECHG = .TRUE. LCHARG = .TRUE. LWAVE = .FALSE.