<html><body><div style="color:#000; background-color:#fff; font-family:arial, helvetica, sans-serif;font-size:12pt"><div><span>Dear pwscf developers,</span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: arial,helvetica,sans-serif; background-color: transparent; font-style: normal;"><br><span></span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: arial,helvetica,sans-serif; background-color: transparent; font-style: normal;"><span>I'm sorry if this question is already covered before.</span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: arial,helvetica,sans-serif; background-color: transparent; font-style: normal;"><br><span></span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: arial,helvetica,sans-serif; background-color: transparent; font-style: normal;"><span>I tried to test Chebyshev-filtering SCF procedure describe by Zhou, et.al.</span></div><div style="color:
rgb(0, 0, 0); font-size: 16px; font-family: arial,helvetica,sans-serif; background-color: transparent; font-style: normal;"><span>(http://dx.doi.org/10.1016/j.jcp.2006.03.017).</span></div><span>I found that the wavefunction in pwscf is (probably, tell me if I'm wrong) given by</span><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: arial,helvetica,sans-serif; background-color: transparent; font-style: normal;"><span>variable evc in wavefunctions_module.f90.</span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: arial,helvetica,sans-serif; background-color: transparent; font-style: normal;"><span>After filtering step (modifying evc) I need to orthonormalize the wavefunction.<br></span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: arial,helvetica,sans-serif; background-color: transparent; font-style: normal;"><span><br></span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family:
arial,helvetica,sans-serif; background-color: transparent; font-style: normal;"><span>My question is how to orthonormalize this evc?</span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: arial,helvetica,sans-serif; background-color: transparent; font-style: normal;"><span>I found the file ortho_wfc.f90 probably does the thing I need, but it is only called</span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: arial,helvetica,sans-serif; background-color: transparent; font-style: normal;"><span>from wannier_proj.f90 and not from ordinary SCF related subroutines.<br></span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: arial,helvetica,sans-serif; background-color: transparent; font-style: normal;"><span><br></span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: arial,helvetica,sans-serif; background-color: transparent; font-style: normal;"><span>Also, calculating norm of
evc for one band:</span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: arial,helvetica,sans-serif; background-color: transparent; font-style: normal;"><br><span></span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: arial,helvetica,sans-serif; background-color: transparent; font-style: normal;"><span> norm = sqrt( zdotc( npw, evc(1:npw,ibnd),1, evc(1:npw,ibnd),1 ) )<br></span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: arial,helvetica,sans-serif; background-color: transparent; font-style: normal;"><br><span></span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: arial,helvetica,sans-serif; background-color: transparent; font-style: normal;"><span>after init_wfc(ik) in c_bands.f90 resulting in value about 1.d0/sqrt(2.d0) (for norm</span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: arial,helvetica,sans-serif; background-color: transparent;
font-style: normal;"><span>conserving case). Isn't this supposed to be close to one? (please correct if I'm wrong</span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: arial,helvetica,sans-serif; background-color: transparent; font-style: normal;"><span>again)<br></span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: arial,helvetica,sans-serif; background-color: transparent; font-style: normal;"><br><span></span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: arial,helvetica,sans-serif; background-color: transparent; font-style: normal;"><span>I'm using espresso-5.0.2, compiled with ifort and MKL.</span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: arial,helvetica,sans-serif; background-color: transparent; font-style: normal;"><br><span></span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: arial,helvetica,sans-serif; background-color: transparent;
font-style: normal;"><span>Any responses will be appreciated. Thank you very much before.</span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: arial,helvetica,sans-serif; background-color: transparent; font-style: normal;"><br><span></span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: arial,helvetica,sans-serif; background-color: transparent; font-style: normal;"><br><span></span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: arial,helvetica,sans-serif; background-color: transparent; font-style: normal;"><span>Fadjar F.<br></span></div><div> </div><div>Graduate Student<br>Department of Precision Science and Applied Physics<br>Graduate School of Engineering<br>Osaka University, Suita, Osaka 565-0871, Japan</div></div></body></html>