[Pw_forum] A question of projwfc.x
Pang Rui
pang.r at sustc.edu.cn
Sun Aug 31 09:07:50 CEST 2014
Dear all
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
proj(nwfc,ibnd,ik)=abs(proj0(nwfc,ibnd))**2
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.
--
PostDoc
Department of Physics, South University of Science and Technology of China
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