PARCHG with spin-orbit coupling
Posted: Wed May 07, 2014 7:45 am
Hello,
I did a band calculation with LSORBIT=T. Then I tried to get the partial charge density by setting LPARD = T.
However I found the resulting PARCHG file includes a negative values, and integrating it in whole space does not give an integer total charge.
Moreover, unlike the CHGCAR in self-consistent calculation where there are four blocks corresponding to total charge and mx, my, mz, the PARCHG file has only one block.
My question is what's the physical meaning of the PARCHG values with SOC?
I did a band calculation with LSORBIT=T. Then I tried to get the partial charge density by setting LPARD = T.
However I found the resulting PARCHG file includes a negative values, and integrating it in whole space does not give an integer total charge.
Moreover, unlike the CHGCAR in self-consistent calculation where there are four blocks corresponding to total charge and mx, my, mz, the PARCHG file has only one block.
My question is what's the physical meaning of the PARCHG values with SOC?