EFIELD_PEAD tag in VASP 5.2.2
Posted: 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
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