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 = -0.05 ############################# ISMEAR = -5 # do not use for KPOINTS 1x1x1 SIGMA = 0 NELM=1000 GGA = PE ## optional for HSE if the POTCAR are PBE ENCUT = 600 LREAL = .FALSE. ## start Auto-REAL and finish FALSE ISPIN=2 MAGMOM =13*0 26*0 4*2 4*4 4*4 ### Ni:0.7 ; Co:1.7 ; Fe:2.2 #Ionic relaxation NSW = 50 IBRION=2 POTIM=0.137 ISIF=3 #relax the cell parameters #DOS related values LORBIT=11 EMIN=-10 EMAX=10 NEDOS=2000 #DFT+U LDAU = .TRUE. #turn on DFT +U LDAUTYPE = 2 # various formalism, keep 2 LDAUL = -1 -1 2 2 2 # -1 do not activate DFT+U, 2 activate DFT+U LDAUU = 0 0 5.5 3.3 3.3 # U value for each kind of atom (order of the POSCAR) LDAUJ = 0 0 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 NBANDS=192