EFIELD_PEAD tag in VASP 5.2.2

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sigi14

EFIELD_PEAD tag in VASP 5.2.2

#1 Post by sigi14 » Tue Aug 17, 2010 11:53 pm

Dear VASP users,

I have a very simple question, is it possible to apply external electric fields in periodic systems (cubic, hexagonal, monoclinic, etc) using the EFIELD_PEAD tag in VASP 5.2.2 (15Apr09)?

Here is my INCAR file:

ISTART = 0
NWRITE = 2
ENCUT = 550
PREC = high
ICHARG = 2

ISYM = 0

ISMEAR = -5
SIGMA = 0.05

EDIFF = 1.0E-6
EDIFFG = -5.0E-4
NELMIN = 8
NELM = 100
IBRION = 1

LREAL=.FALSE.
ALGO = Normal
LDIAG = .TRUE.
LMAXMIN = 4

LPLANE = .TRUE.
NSIM = 4

LWAVE = .FALSE.
LCHARG = .TRUE.
LELF = .FALSE.
LVTOT = .FALSE.
LORBIT = .FALSE.

EFIELD_PEAD = 0.01 0.0 0.0
LDIPOL = .TRUE.
IDIPOL = 1

When I switch on the "EFIELD_PEAD" tag in the INCAR file, I obtain the TOTEN energies reported below. Obviously, there is something wrong. By the way, if I use "EFIELD" instead of "EFIELD_PEAD", I get the same large fluctuations in the values of TOTEN. That is why, I want to know: a) is the EFIELD_PEAD tag implemented in version 5.5.2? or b) is there something wrong with my INCAR file?

Thanks,
S. S.

N E
DAV: 1 -0.806552896380E+02
DAV: 2 -0.328255120322E+03
DAV: 3 -0.346453778583E+03
DAV: 4 -0.346961896204E+03
DAV: 5 -0.346973767736E+03
DAV: 6 -0.183475779772E+03
DAV: 7 -0.526352342660E+03
DAV: 8 -0.143047018153E+03
DAV: 9 -0.122777883570E+03
DAV: 10 -0.895745639063E+02
DAV: 11 -0.623495713953E+02
DAV: 12 -0.626164666311E+02
DAV: 13 -0.575728232147E+02
DAV: 14 -0.574750646054E+02
DAV: 15 -0.584196315212E+02
DAV: 16 -0.837507896793E+03
DAV: 17 -0.104675575615E+03
DAV: 18 -0.482903426777E+02
DAV: 19 -0.102451791881E+04
DAV: 20 -0.127343127640E+03

[Text deleted]

DAV: 80 -0.161522112989E+03
DAV: 81 -0.321235140698E+03
DAV: 82 -0.385400572172E+03
DAV: 83 -0.176062132460E+03
DAV: 84 -0.226150651482E+03
DAV: 85 -0.200773542079E+03
DAV: 86 -0.277138970446E+03
DAV: 87 -0.270301044997E+03
DAV: 88 -0.293048873602E+03
DAV: 89 -0.294555891734E+03
DAV: 90 -0.261541661752E+03
Last edited by sigi14 on Tue Aug 17, 2010 11:53 pm, edited 1 time in total.

support_vasp
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Re: EFIELD_PEAD tag in VASP 5.2.2

#2 Post by support_vasp » Wed Sep 11, 2024 2:26 pm

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP


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