Queries about input and output files, running specific calculations, etc.
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amul1umt
- Newbie
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#1
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by amul1umt » 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
Last edited by
amul1umt on Tue Jan 15, 2013 5:25 pm, edited 1 time in total.
Ashutosh Kumar
Grad Student
The Ohio State University
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support_vasp
- Global Moderator
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#2
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by support_vasp » Thu Sep 12, 2024 7:48 am
Hi,
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