Dear all, I intend to calculate the MAE with the force theory and now I want to find the contribution of the special k-point to MAE. I can find the sum of occupied eigenvalues in bottom of the scf2dn/up files, but where to find the occupied eigenvalues of the special k-point after doing spin-orbit coupling?
Thank you in advanced! Best regards, -- Bin Shao, Ph.D. Candidate College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101126/5de0e350/attachment.htm>