Incorrect dipole moment
Posted: Tue Jan 15, 2013 5:25 pm
Hi
I have been trying to calculate dipole correction for charged carbon vacancies in SiC for -4 to +4 charge state. I have everything else same in my INCAR, except the NELECT flag. I am using IDIPOL = 4 and DIPOL = 'position of vacancy'. for -1, +2, +3, +4 charge states, the dipole moments I get are like -0.000045 -0.000041 -0.000068, (and similar) which gives some sensible value of the correction, however, for other charge states I get 118.824015 133.431146 118.820313 (for -2 and similar for others), which gives dipole-dipole correction value of roughly 200eV!!!!!!, which doesn't make sense at all...
Could someone please tell me where things could be going wrong ..
Thanks
I have been trying to calculate dipole correction for charged carbon vacancies in SiC for -4 to +4 charge state. I have everything else same in my INCAR, except the NELECT flag. I am using IDIPOL = 4 and DIPOL = 'position of vacancy'. for -1, +2, +3, +4 charge states, the dipole moments I get are like -0.000045 -0.000041 -0.000068, (and similar) which gives some sensible value of the correction, however, for other charge states I get 118.824015 133.431146 118.820313 (for -2 and similar for others), which gives dipole-dipole correction value of roughly 200eV!!!!!!, which doesn't make sense at all...
Could someone please tell me where things could be going wrong ..
Thanks