LDIPOL and IDIPOL
Posted: Mon Sep 12, 2011 4:15 pm
Dear Folks,
1) Does anybody know that if I want to make dipole correction for an asymmetric slab, is it enough to only let Idipol=3 and Ldipol=.TRUE? Or I have to also provide the dipol tag?
I am a little bit confused because on one hand, in manual it said when use Ldipol the dipol should be provided by hand, yet on the other hand the manual tells that dipol is for vasp 3.2 only and the example input file in VASP handson section only provides Idipol and Ldipol tags.
2) Can i take the resulting total energy directly as a 'dipole corrected Total energy'.
3) Also, how this part of the OUTCAR should be interpretted.
is the 0.46 electrons correspond to the charge of the unit cell on the z direction. (and what it is multiplied too in angstroms)...
-------------------------
DIPCOR: dipole corrections for dipol
direction 3 min pos 389,
dipolmoment 0.000000 0.000000 0.462546 electrons x Angstroem
Tr[quadrupol] -51508.816806
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002025 eV
added-field ion interaction -0.932621 eV (added to PSCEN)
-------------------------------
Thanks a lot for your help!
1) Does anybody know that if I want to make dipole correction for an asymmetric slab, is it enough to only let Idipol=3 and Ldipol=.TRUE? Or I have to also provide the dipol tag?
I am a little bit confused because on one hand, in manual it said when use Ldipol the dipol should be provided by hand, yet on the other hand the manual tells that dipol is for vasp 3.2 only and the example input file in VASP handson section only provides Idipol and Ldipol tags.
2) Can i take the resulting total energy directly as a 'dipole corrected Total energy'.
3) Also, how this part of the OUTCAR should be interpretted.
is the 0.46 electrons correspond to the charge of the unit cell on the z direction. (and what it is multiplied too in angstroms)...
-------------------------
DIPCOR: dipole corrections for dipol
direction 3 min pos 389,
dipolmoment 0.000000 0.000000 0.462546 electrons x Angstroem
Tr[quadrupol] -51508.816806
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002025 eV
added-field ion interaction -0.932621 eV (added to PSCEN)
-------------------------------
Thanks a lot for your help!