[Pw_forum] A question of projwfc.x
pang.r at sustc.edu.cn
Sun Aug 31 09:07:50 CEST 2014
I want use the KS orbitals expanded in AO basis to do something. In the
standard output of pwjwfc.x, there are several
psi = 0.186*[# 0]+.....
But I found that the so called psi was in fact |psi|^2, because sum of the
coefficients is equal to |psi|^2. Thus the phase factor is missing.And I
noticed that in the projwfc.f90, the coefficients before the AO lables are
from proj(nwfc,ibnd,ik) which is calculated by
So if I record the proj0(nwfc,ibnd) in every k, can I use them as the
coefficients of AO to approximate the KS orbital? Is the phase factor kept
in the process of calculating proj0(nwfc,ibnd)?
Thanks for any discussion.
Department of Physics, South University of Science and Technology of China
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