Dear All, During pdos calculation, the kohn-sham orbital is projected on-to the atomic orbital and the square of the overlap co-efficient give us the lowdin charge. Can I get these co-efficients with proper phase factor from pdos calculation? Or is there any way to calculate these co-efficients with proper factors?
Thanks Regards, Joydev De PhD student, NISER India. ᐧ
_______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum