Hi Paolo,
Thank you for your suggestion. Well, it seems that I got the result close to 1.d0/sqrt(2.d0) because I tested it using gamma-point only (oxygen molecule). For other case (silicon fcc, complex wfc) I indeed got value close to 1.d0. Best regards, Fadjar F. ? Graduate Student Department of Precision Science and Applied Physics Graduate School of Engineering Osaka University, Suita, Osaka 565-0871, Japan ________________________________ From: Paolo Giannozzi <paolo.giannozzi at uniud.it> To: Fadjar Fathurrahman <break_the_calculus at yahoo.com>; PWSCF Forum <pw_forum at pwscf.org> Sent: Monday, September 30, 2013 9:33 PM Subject: Re: [Pw_forum] How to orthonormalize evc On Mon, 2013-09-30 at 02:02 -0700, Fadjar Fathurrahman wrote: >? norm = sqrt( zdotc( npw, evc(1:npw,ibnd),1, evc(1:npw,ibnd),1 ) ) it is safe to use old-style syntax with old-style functions like zdotc. For complex wavefunctions (i.e. not valid for the Gamma-only case): ? norm = sqrt( abs(zdotc( npw, evc(1,ibnd),1, evc(1,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? it is one. P. -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131001/24dfec2f/attachment.html
