Error in dipole correction (IDIPOL = 4)
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Error in dipole correction (IDIPOL = 4)
Dear Vasp users,
I am doing a structural relaxation in Si cubic unit cell containing 64 atoms. I am calculating a charged cell(+1) so I dipole correction is used. The INCAR file contains the following settings:
ISPIN = 2 ! Spin polarized
IBRION = 2 ! CG algorithm
ISMEAR = 0 ! Gaussian smearing
ENCUT = 300 ! cut off 300eV
POTIM = 0.5
NSW = 500
PREC = high
LREAL = auto
NELECT = 263 ! neutral is 264.
IDIPOL = 4 ! dipole correction
EPSILON = 12 ! dielectric constant
This seems straightforward, but I got unreasonable values for the correction:
energy(sigma->0) = 1129.944258
energy correction for charged system 1.871884 eV
dipol+quadrupol energy correction 1488.266730 eV
Does anyone know where I might be wrong?
Thanks a lot for your help!
Renyu
I am doing a structural relaxation in Si cubic unit cell containing 64 atoms. I am calculating a charged cell(+1) so I dipole correction is used. The INCAR file contains the following settings:
ISPIN = 2 ! Spin polarized
IBRION = 2 ! CG algorithm
ISMEAR = 0 ! Gaussian smearing
ENCUT = 300 ! cut off 300eV
POTIM = 0.5
NSW = 500
PREC = high
LREAL = auto
NELECT = 263 ! neutral is 264.
IDIPOL = 4 ! dipole correction
EPSILON = 12 ! dielectric constant
This seems straightforward, but I got unreasonable values for the correction:
energy(sigma->0) = 1129.944258
energy correction for charged system 1.871884 eV
dipol+quadrupol energy correction 1488.266730 eV
Does anyone know where I might be wrong?
Thanks a lot for your help!
Renyu
Last edited by Renyu on Sat Apr 16, 2011 5:23 am, edited 1 time in total.
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Re: Error in dipole correction (IDIPOL = 4)
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