locpot not created
Posted: Thu Jun 14, 2007 6:01 pm
Hello,
I am trying to do work function calculations. For some reason my INCAR is not giving the LOCPOT output file, it worked fine a couple of months ago when I used the tutorial files. Why would it not work now? Below is my INCAR
thanks!
SYSTEM =
Startparameter for this Run:
NWRITE = 2
LPETIM = F write-flag & timer
ISTART = 1 job : 0-new 1-cont 2-samecut
ISPIN = 1 if spin polarized calculation then 2
Electronic Relaxation 1
NELM = 90 maximum number of electronic self-consistency
EDIFF = 1E-03 stopping-criterion for ELM
BMIX = 1.00 default is 1.00
GGA = 91
ENCUT = 246
RWIGS = 1.7738 2.4538 2.0320
NPAR=1
Workfunction
IDIPOL = 3
LDIPOL = .TRUE.
LVTOT = .TRUE.
Ionic Relaxation
NSW = 0 number of steps for ionic steps
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
ISIF = 0 stress and relaxation
ISYM = 1 symmetry stuff on(1 or 2) off(0)
DOS related values:
ISMEAR = 0; SIGMA = .25 broadening in eV -5-tet -1-fermi 0-gaus
Electronic Relaxation 2
IALGO = 48 algorithm
LDIAG = T sub-space diagonalisation
LREAL = T real-space projection
VOSKOWN = 1
I am trying to do work function calculations. For some reason my INCAR is not giving the LOCPOT output file, it worked fine a couple of months ago when I used the tutorial files. Why would it not work now? Below is my INCAR
thanks!
SYSTEM =
Startparameter for this Run:
NWRITE = 2
LPETIM = F write-flag & timer
ISTART = 1 job : 0-new 1-cont 2-samecut
ISPIN = 1 if spin polarized calculation then 2
Electronic Relaxation 1
NELM = 90 maximum number of electronic self-consistency
EDIFF = 1E-03 stopping-criterion for ELM
BMIX = 1.00 default is 1.00
GGA = 91
ENCUT = 246
RWIGS = 1.7738 2.4538 2.0320
NPAR=1
Workfunction
IDIPOL = 3
LDIPOL = .TRUE.
LVTOT = .TRUE.
Ionic Relaxation
NSW = 0 number of steps for ionic steps
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
ISIF = 0 stress and relaxation
ISYM = 1 symmetry stuff on(1 or 2) off(0)
DOS related values:
ISMEAR = 0; SIGMA = .25 broadening in eV -5-tet -1-fermi 0-gaus
Electronic Relaxation 2
IALGO = 48 algorithm
LDIAG = T sub-space diagonalisation
LREAL = T real-space projection
VOSKOWN = 1