Dear pwscf developers, I'm sorry if this question is already covered before.
I tried to test Chebyshev-filtering SCF procedure describe by Zhou, et.al. (http://dx.doi.org/10.1016/j.jcp.2006.03.017).I found that the wavefunction in pwscf is (probably, tell me if I'm wrong) given by variable evc in wavefunctions_module.f90. After filtering step (modifying evc) I need to orthonormalize the wavefunction. My question is how to orthonormalize this evc? I found the file ortho_wfc.f90 probably does the thing I need, but it is only called from wannier_proj.f90 and not from ordinary SCF related subroutines. Also, calculating norm of evc for one band: ? norm = sqrt( zdotc( npw, evc(1:npw,ibnd),1, evc(1:npw,ibnd),1 ) ) after init_wfc(ik) in c_bands.f90 resulting in value about 1.d0/sqrt(2.d0) (for norm conserving case). Isn't this supposed to be close to one? (please correct if I'm wrong again) I'm using espresso-5.0.2, compiled with ifort and MKL. Any responses will be appreciated. Thank you very much before. Fadjar F. ? Graduate Student Department of Precision Science and Applied Physics Graduate School of Engineering Osaka University, Suita, Osaka 565-0871, Japan -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130930/f1dbc2fd/attachment.html
