# Input para VASP
#general:
System = TiO2 #Title
PREC = NORMAL #Normal, Medium, High, Low
ENCUT = 400 #kinetic energy cutoff in eV
ISTART = 1 #job : 0-new 1-cont 2-samecut
ICHARG = 11 #charge: 1-file 2-atom 10-const
LWAVE = .FALSE. #TRUE-WAVECAR is written
LCHARG = .TRUE. #TRUE-CHGCAR is written
ISPIN = 2 #spin polarized: 1-NO 2-YES
#Electronic Relaxation 1
NELM = 30; NELMIN= 2; NELMDL= 10 #number of ELM steps
EDIFF = 1.0E-04 #stopping-criterion for ELM
LREAL = .TRUE. #real-space projection
IALGO = 48 #Normal-blocked Davidson
VOSKOWN = 1 #1-use VWN for exact correlation
ADDGRID = .FALSE. #Improve grid accuracy to calculate
#Ionic relaxation
EDIFFG = -1.0E-02 #stopping-criterion for IOM
NSW = 0 #number of steps for IOM
IBRION = -1 #ionic relax: 0-MD 1-quasi-New 2-CG
ISIF = 2 #stress and relaxation 2-relax ionic 3-relax ionic and cell
POTIM = 0.10 #time-step for ionic-motion
TEIN = 0.0 #initial temperature
TEBEG = 0.0; TEEND = 0.0 #temperature during run
#DOS related values:
ISMEAR = -5; SIGMA = 0.10 #broadening in eV -4-tet -1-fermi 0-gaus, -5=DOS and 0=Optimization
RWIGS = 1.217 0.820 #Wigner-Seitz radio
EMIN = -30.0
EMAX = 15.0
NEDOS = 800
LORBIT = 11
NPAR = 1
#METHOD LDA+U
# LDAU = .FALSE.
# LDAUTYPE = 2 #Dudarev's approach
# LDAUL = -1 2 #1-p 2-d 3-f; -1 no added
# LDAUU = 0 6
# LDAUJ = 0 0
# LDAUPRINT = 1
#PARALLELIZATION
#NPAR = 32 #1=Parallelization for plane wave, >1 parallel for bands, NPAR=nodes=cores
#NCORE = 32
#LPLANE = .TRUE.
#LSCALU = .FALSE.
#NSIM = 4