SYSTEM = per

#

ISTART = 0 # 0 = new job, 1 = restart

! Electronic Structure

ISPIN = 2 # spin polarisation 1 = no 2 = yes

PREC = Normal # [Low/Medium/High/Accurate/Normal]

ENCUT = 450 # energy cutoff

NELM = 400 # max iteracions in SC loop

NELMIN = 3 # min iterations in SC loop

ISMEAR = 2 ; SIGMA = 0.1 #-5 for accurate total energy and DOS 0 for large cell 1 for metal

#LREAL = A # F small molecule; A normal system

#EDIFF = 1.0E-5 # stopping-criterion for electronic upd.

EDIFFG = -0.05 # convergence criterion for forces

! PBE;PW91 pure DFT

ALGO=Fast

!HSE06

#LHFCALC = .TRUE. ; HFSCREEN = 0.2

#ALGO = Damped ; TIME = 0.5 # ALGO = Normal/ALL

#ALGO=normal

#PRECFOCK = Fast # used PRECFOCK = Normal for high quality calculations

#NKRED = 2 # omit flag for high quality calculations

#PBE0

#LHFCALC = .TRUE. ; ALGO = Damped ; TIME = 0.5

#AEXX=0.25

! Geometry

ISIF = 2 # [Stress tensor, 0 = not,2 = relax ions, 3 = relax latt+ions ] p. 60

NSW = 900 # max steps

IBRION = 1 # 0 MD 1 Brodyn (opt,TS) 2 CG (opt) 3 damped MD(opt) 5 FC

POTIM=0.2 # ion step size/ time step (fs) for MD

ISYM = 0 # symmetry: 0-off, 1-on, 2-for effcient memory conserving symmetrisation;default:1 if use US-PPs or 2 if use PAW

#MAGMOM = 19*0 #magnetic

NWRITE = 1 # how much is written out

LCHARG = .False. # write restart charge file

LWAVE = .False. # write restart wf file

#NPAR = 4 # adjust to number of processors; best on berni up to 8 CPUs

#ICHARG = 11 # 0 = from initial wave, 1 = from CHGCAR, 2 = superpose atomic charge densities, +10 non-selfcon calc

#LORBIT = 11 #IF >=10 RWIGS not read in INCAR

NCORE = 4

! GGA+U

#LDAU= T

#LDAUTYPE= 2

#LDAUL= -1 2

#LDAUU= 0 2.2

#LDAUJ= 0 0.2