Trusting the LDIPOL correction
Posted: Fri Jun 27, 2008 1:03 am
Hello All,
To me, this seemed like a technical question about VASP, so I am placing it here.
I am doing charged point defect calculations in a crystalline solid. The supercell I am using is cubic. I have set NELECT, LDIPOL=T, and DIPOL= 0.5 0.5 0.5 in the INCAR . The current calculation is on a vacancy that is located at the origin (0 0 0)(NELECT is one less than the nuetral supercell that has the same vacancy). All corrections in the OUTCAR, however, are 0:
DIPCOR: dipole corrections for dipol
direction 0 min pos 0,
dipolmoment 0.000000 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] 0.000000
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 0.000000 eV
added-field ion interaction 0.000000 eV (added to PSCEN)
I would have expected that at least the first term (energy correction for charged system) should be non-zero. Can I trust these numbers from VASP?
Thank you for time and help!
To me, this seemed like a technical question about VASP, so I am placing it here.
I am doing charged point defect calculations in a crystalline solid. The supercell I am using is cubic. I have set NELECT, LDIPOL=T, and DIPOL= 0.5 0.5 0.5 in the INCAR . The current calculation is on a vacancy that is located at the origin (0 0 0)(NELECT is one less than the nuetral supercell that has the same vacancy). All corrections in the OUTCAR, however, are 0:
DIPCOR: dipole corrections for dipol
direction 0 min pos 0,
dipolmoment 0.000000 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] 0.000000
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 0.000000 eV
added-field ion interaction 0.000000 eV (added to PSCEN)
I would have expected that at least the first term (energy correction for charged system) should be non-zero. Can I trust these numbers from VASP?
Thank you for time and help!