External electric field
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plesset
External electric field
Is it possible to run VASP with an external electric field?
Last edited by plesset on Tue Apr 22, 2008 9:16 am, edited 1 time in total.
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External electric field
if you want to apply the field to molecules or small clusters: yes .
In that case please add
EFIELD=XX
IDIPOL = 3
LDIPOL = .True.
to INCAR
In that case please add
EFIELD=XX
IDIPOL = 3
LDIPOL = .True.
to INCAR
Last edited by admin on Wed Apr 23, 2008 2:15 pm, edited 1 time in total.
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bendix
External electric field
Sorry ~~ I also have some electrical field(EF) questions?
1.EF unit is V/A or eV/A?
OUTCAR output eV/A, but I think EF unit is V/A.
2.Can EF calculate in SC?
I calculate EF in SC, but electron steps don't convergence over 60 steps. So PRB vol.64 pp.125403 called this behavior "charge sloshing". It suggest to calculate EF in non-SC. Really???
3.The same, PRB vol.64 pp.125403 refer to set negative EF value (IDIPOL=-1) not positive in VASP, this means electrons will tunnel into vacuum from slab. Really???
Everybody can help me??
1.EF unit is V/A or eV/A?
OUTCAR output eV/A, but I think EF unit is V/A.
2.Can EF calculate in SC?
I calculate EF in SC, but electron steps don't convergence over 60 steps. So PRB vol.64 pp.125403 called this behavior "charge sloshing". It suggest to calculate EF in non-SC. Really???
3.The same, PRB vol.64 pp.125403 refer to set negative EF value (IDIPOL=-1) not positive in VASP, this means electrons will tunnel into vacuum from slab. Really???
Everybody can help me??
Last edited by bendix on Fri Apr 25, 2008 5:51 am, edited 1 time in total.