<html><body><div style="color:#000; background-color:#fff; font-family:arial, helvetica, sans-serif;font-size:12pt"><div><span>Hi Paolo, <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>Thank you for your suggestion.</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>Well, it seems that I got the result close to </span>1.d0/sqrt(2.d0) because I</div><div style="color: rgb(0, 0, 0); font-size: 16px;
font-family: arial,helvetica,sans-serif; background-color: transparent; font-style: normal;">tested it using gamma-point only (oxygen molecule). For other case (silicon fcc,</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: arial,helvetica,sans-serif; background-color: transparent; font-style: normal;">complex wfc) I indeed got value close to 1.d0.</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: arial,helvetica,sans-serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: arial,helvetica,sans-serif; background-color: transparent; font-style: normal;">Best regards,</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: arial,helvetica,sans-serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: arial,helvetica,sans-serif; background-color: transparent;
font-style: normal;">Fadjar F.<br></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><br></div> <div style="font-family: arial, helvetica, sans-serif; font-size: 12pt;"> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div dir="ltr"> <hr size="1"> <font face="Arial" size="2"> <b><span style="font-weight:bold;">From:</span></b> Paolo Giannozzi <paolo.giannozzi@uniud.it><br> <b><span style="font-weight: bold;">To:</span></b> Fadjar Fathurrahman <break_the_calculus@yahoo.com>; PWSCF Forum <pw_forum@pwscf.org> <br> <b><span style="font-weight: bold;">Sent:</span></b> Monday, September 30, 2013 9:33 PM<br> <b><span style="font-weight: bold;">Subject:</span></b> Re: [Pw_forum] How to orthonormalize evc<br> </font> </div> <div class="y_msg_container"><br>On Mon,
2013-09-30 at 02:02 -0700, Fadjar Fathurrahman wrote:<br><br>> norm = sqrt( zdotc( npw, evc(1:npw,ibnd),1, evc(1:npw,ibnd),1 ) )<br><br>it is safe to use old-style syntax with old-style functions like zdotc.<br>For complex wavefunctions (i.e. not valid for the Gamma-only case):<br> norm = sqrt( abs(zdotc( npw, evc(1,ibnd),1, evc(1,ibnd),1 )) )<br><br>> after init_wfc(ik) in c_bands.f90 resulting in value about<br>> 1.d0/sqrt(2.d0) (for norm conserving case). Isn't this <br>> supposed to be close to one?<br><br>it is one.<br><br>P.<br>-- <br> Paolo Giannozzi, Dept. Chemistry&Physics&Environment, <br> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br> Phone +39-0432-558216, fax +39-0432-558222 <br><br><br><br></div> </div> </div> </div></body></html>