SYSTEM =alfa_NiOH2 ICHARG = 1 #read density from CHGCAR ISTART = 1 LAECHG = .FALSE. LVTOT = .FALSE. #not to write all of the local potential LWAVE = .TRUE. LCHARG = .TRUE. #Electronic minimization PREC = Accurate EDIFF = 1e-4 EDIFFG = -0.03 GGA = PE ALGO = Fast LREAL = Auto ENCUT = 800 NELM=500 #Ionic relaxation NSW = 200 IBRION=3 POTIM=0.1 #IOPT=3 ISIF=2 #all degrees of freedom (ions, cell volume, cell shape) are allowedto change #DOS related values ISMEAR = 0 SIGMA = 0.01 ISPIN=2 #spin polarized calculations are performed #NEB IMAGES = 8 SPRING = -5 MAGMOM = 9*0 8*0 3*2 #DFT+U LDAU = .TRUE. #turn on DFT +U LDAUTYPE = 2 # various formalism, keep 2 LDAUL = -1 -1 2 # -1 do not activate DFT+U, 2 activate DFT+U LDAUU = 0 0 5.5 # U value for each kind of atom (order of the POSCAR) LDAUJ = 0 0 0 #dont change LDAUPRINT = 0 # ???