Dear users and developers, I have a question about eigenfunctions in PWSCF codes.
I looked at PWSCF source files and I found that the 'evc' variable is KS eigenvectors in G-space, right? Because Hamiltonian matrix H(G,G') is hermitian, 'evc' should be real. When I print out 'evc', however, 'evc' contains imaginary parts. For example, when I run 'co.rx.in' (example03 folder), I got these values: DBLE(evc(1:4,1)) 0.186884 0.154551 0.154551 0.142085 AIMAG(evc(1:4,1)) 0.000000 0.000000 0.000000 -0.048560 DBLE(evc(1:4,2)) -0.024799 -0.021751 -0.021751 -0.068645 AIMAG(evc(1:4,2)) 0.000000 0.000000 0.000000 -0.145963 DBLE(evc(1:4,3)) 0.000000 0.000000 0.000000 0.000000 AIMAG(evc(1:4,3)) 0.000000 -0.005668 0.152298 0.000000 DBLE(evc(1:4,4)) 0.000000 0.000000 0.000000 0.000000 AIMAG(evc(1:4,4)) 0.000000 -0.152298 -0.005668 0.000000 DBLE(evc(1:4,5)) -0.299154 -0.185970 -0.185970 0.011252 AIMAG(evc(1:4,5)) 0.000000 0.000000 0.000000 0.168998 ( I added 'WRITE(*,*) evc(1:4,ibnd)' in 'sum_band.f90'. ) What is the problem? Thank you in advance. Sincerely, Min. -------------------------------Sig.--------------------------- Center for Superfunctional Materials, Department of Chemistry, Pohang University of Science and Technology (POSTECH) Mr. Seung Kyu, Min Ph.D. Candidate E-Mail: min0220 at postech.ac.kr Tel. : 82-54-279-5858 ----------------------------------------------
