<html><body><div style="color:#000; background-color:#fff; font-family:arial, helvetica, sans-serif;font-size:12pt">Hi, Emine<br><br>Thank you for pointing this out for me. It seems that this subroutine is used in<br>CPV program, that's why I did not notice. I will take my time to read and<br>understand the code.<br><br>Best regards,<br><br><div><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><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> Emine Kucukbenli <kucukben@sissa.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 8:09 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>Hi Fadjar,<br>I think you can re-use the gram-schmidt routines in QE to <br>re-orthogonalize the modified wavefunctions.<br>Take a look at gram_kp_base and gram_gamma_base routines in <br>Modules/wavee_base.<br>cheers<br>emine kucukbenli, postdoc @ theos, epfl, switzerland<br><br><br><br><br></div> </div> </div> </div></body></html>