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
