SYSTEM = NiOOH ICHARG = 1 ISTART = 1 #LAECHG = .TRUE. #LVTOT = .FALSE. #not to write all of the local potential LWAVE = .TRUE. LCHARG = .TRUE. NSIM = 3 ISYM = 2 #break symmetry #NPAR = 16 ## not for Hybrids functionals #KPAR = 16 ALGO = Fast ### Damped or Default for HSE , Fast otherwise PREC = Accurate EDIFF = 1e-4 ###################### EDIFFG = -0.03 ############################# NELM = 500 ISMEAR = 0 # do not use for KPOINTS 1x1x1 SIGMA = 0.01 GGA = PE ## optional for HSE if the POTCAR are PBE ENCUT = 600 LREAL = .FALSE. ## start Auto-REAL and finish FALSE ISPIN = 2 MAGMOM = 24*0 12*2 13*0 ### Ni:0.7 ; Co:1.7 ; Fe:2.2 #Ionic relaxation NSW = 200 IBRION = 3 POTIM = 0.01 ISIF = 2 IMAGES=8 SPRING=-5 #DFT+U LDAU = .TRUE. #turn on DFT +U LDAUTYPE = 2 # various formalism, keep 2 LDAUL = -1 2 -1 # -1 do not activate DFT+U, 2 activate DFT+U LDAUU = 0 5.5 0 # U value for each kind of atom (order of the POSCAR) LDAUJ = 0 0 0 #dont change LDAUPRINT = 1 # ??? # Hybrid Functional # LHFCALC = .TRUE. # HF-type calculation # AEXX = 0.25 # Fraction of exact exchange # AGGAX = 0.75 # Fraction of GGA exchange # AGGAC = 1.0 #NKRED = 2 # Reduction of q-point mesh # HFSCREEN =0.2 # Screening param. HSE06 (0.3 HSE03, No HSCREEN for PBE0!!!!! ) # PRECFOCK = Fast # the grid in HF calculation #TIME = 0.4 # Related to Algo Damped