Ruiqi Zhang
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Ruiqi Zhang
Thanks for your reply. I think px,py, and pz calculated by projecting the Kohn-Sham wave functions onto spherical harmonics. Please see the PROCAR. The atoms site is the center. So,...
@utf That is great.Thanks for your clarification. Right now, I fully understand what you say. I will think about it. I thought we can directly get the weights from PROCAR....