UO2 DOS INCAR file
Posted: Mon Sep 18, 2006 7:25 pm
Could someone tell me what is wrong with my INCAR file for LSDA+U method: I am still getting zero band gap and I should be getting about 1.1 eV
L(S)DA + U:
KPoints: 16x16x16
POSCAR: 12 atoms 4U 8O
POTCAR: default U and O potentials
SYSTEM = UO2
Starting parameters for this run:
NWRITE = 2 write-flag
ISTART = 1 job : 0-new, 1-cont, 2-samecut
ICHARG = 11 charge: 0-wave, 1-file, 2-atom, >10-const
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
Electronic Relaxation:
PREC = high low | medium | high
NELMDL = -7 number of delayed ELM steps
NELM = 30 number of ELM steps
NELMIN = 10
EDIFF = 1E-04 energy stopping-criterion for ELM
NBANDS = 1000
WEIMIN = 0
LMAXMIX = 6
LREAL = AUTO real-space projection (.FALSE., .TRUE., On, Auto)
ALGO = 48
NSIM = 1 NSIM bands are optimized simultaneously (IALGO=48 only)
LDAU = .TRUE.
LDAUTYPE = 2
LDAUL = 3 -1
LDAUU = 4.5 0.0
LDAUJ = 0.54 0.0
ISPIN = 2
LCHARG = .TRUE.
LWAVE = .TRUE.
LELF = .TRUE.
LVTOT = .TRUE.
Ionic Relaxation:
NSW = 0 max number of geometry steps
IBRION = -1 ionic relax: 0-MD, 1-quasi-Newton, 2-CG, 3-Damped MD
EDIFFG = -0.001 force (eV/A) stopping-criterion for geometry steps
ISIF = 3 (1:force=y stress=trace only ions=y shape=n volume=n)
ISYM = 1 (1-use symmetry, 0-no symmetry)
POTIM = 0.1 initial time step for geo-opt (increase for soft sys)
DOS related values:
RWIGS = 1.36 0.82
LORBIT = -1
NEDOS = 4000
EMIN = -60.0
EMAX = 20.0
ISMEAR = 1 (-1-Fermi, 1-Methfessel/Paxton)
SIGMA = 0.02 broadening in eV
Parallelization flags:
NPAR = 1
LPLANE = .TRUE.
Thank You,
Cheers
Pankaj
L(S)DA + U:
KPoints: 16x16x16
POSCAR: 12 atoms 4U 8O
POTCAR: default U and O potentials
SYSTEM = UO2
Starting parameters for this run:
NWRITE = 2 write-flag
ISTART = 1 job : 0-new, 1-cont, 2-samecut
ICHARG = 11 charge: 0-wave, 1-file, 2-atom, >10-const
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
Electronic Relaxation:
PREC = high low | medium | high
NELMDL = -7 number of delayed ELM steps
NELM = 30 number of ELM steps
NELMIN = 10
EDIFF = 1E-04 energy stopping-criterion for ELM
NBANDS = 1000
WEIMIN = 0
LMAXMIX = 6
LREAL = AUTO real-space projection (.FALSE., .TRUE., On, Auto)
ALGO = 48
NSIM = 1 NSIM bands are optimized simultaneously (IALGO=48 only)
LDAU = .TRUE.
LDAUTYPE = 2
LDAUL = 3 -1
LDAUU = 4.5 0.0
LDAUJ = 0.54 0.0
ISPIN = 2
LCHARG = .TRUE.
LWAVE = .TRUE.
LELF = .TRUE.
LVTOT = .TRUE.
Ionic Relaxation:
NSW = 0 max number of geometry steps
IBRION = -1 ionic relax: 0-MD, 1-quasi-Newton, 2-CG, 3-Damped MD
EDIFFG = -0.001 force (eV/A) stopping-criterion for geometry steps
ISIF = 3 (1:force=y stress=trace only ions=y shape=n volume=n)
ISYM = 1 (1-use symmetry, 0-no symmetry)
POTIM = 0.1 initial time step for geo-opt (increase for soft sys)
DOS related values:
RWIGS = 1.36 0.82
LORBIT = -1
NEDOS = 4000
EMIN = -60.0
EMAX = 20.0
ISMEAR = 1 (-1-Fermi, 1-Methfessel/Paxton)
SIGMA = 0.02 broadening in eV
Parallelization flags:
NPAR = 1
LPLANE = .TRUE.
Thank You,
Cheers
Pankaj