I use external elecric field for Carbon Nanotubes.
INCAR parameters are:
EFIELD=0.2
IDIPOL=3
LDIPOL=.TRUE.
The direction of elecric field is +z direction i assume. (ACTUALLY IT CAN BE observed FROM LOCPOT FILE PLOT)
MY PROBLEM IS FOLLOWING:
when i calculate Partial charge densiy for HOMO and LUMO bands. HOMO moves in the opposite direction of Field(to higer potential), LUMO moves in the same direction of field. (to lower potential). But this is not the case from previous calculation reported by other people, other programs. (at least 3 REPORTS).. They report opposite direction of what i got.
is it possibe that PARCHRG files are written WRONG !?. (reverse order? etc. ). I used three different visualization programs. (including my own program)
any help is gratefully apreciated.
THanks
H. YILMAZ
External Electric field
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yilmaz
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External Electric field
Last edited by yilmaz on Mon Mar 24, 2008 3:15 am, edited 1 time in total.
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support_vasp
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Re: External Electric field
Hi,
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