<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;"><div id="yiv472629867"><table id="yiv472629867bodyDrftID" class="yiv472629867" border="0" cellpadding="0" cellspacing="0"><tbody><tr><td id="yiv472629867drftMsgContent" style="font:inherit;font-family:arial;font-size:10pt;">Thank you Matteo sir for your reply.<br>Replacing the 'if' statement didn't work.<br>I'm using a 64-bit machine with composerxe-2011.4.191 compiler. And yes, I'm using pseudo of the example for carbon.<br>-Niharika Joshi<br>(project student,IISER Pune)<br>--- On <b>Tue, 11/10/11, Matteo Calandra <i><matteo.calandra@impmc.jussieu.fr></i></b> wrote:<br><blockquote style="border-left:2px solid rgb(16, 16, 255);margin-left:5px;padding-left:5px;"><br>From: Matteo Calandra <matteo.calandra@impmc.jussieu.fr><br>Subject: [Pw_forum] problem in xspectra calculations<br>To: pw_forum@pwscf.org<br>Date: Tuesday, 11 October, 2011, 12:25
PM<br><br><div class="yiv472629867plainMail"><br>> Message: 4<br>> Date: Tue, 11 Oct 2011 15:01:33 +0530 (IST)<br>> From: Niharika Joshi<<a rel="nofollow">joshiniharika20@yahoo.in</a>><br>> Subject: Re: [Pw_forum] problem in xspectra calculations<br>> To: PWSCF Forum<<a rel="nofollow">pw_forum@pwscf.org</a>><br>> Message-ID:<br>> <<a rel="nofollow">1318325493.18035.YahooMailClassic@web95715.mail.in.yahoo.com</a>><br>> Content-Type: text/plain; charset="iso-8859-1"<br>><br>> Hello Paolo Sir,<br>> Thank you for your reply.<br>> I tried running the xanes calculation after making the change in xspectra.f90. But it is still giving me the same message 'Could not find the element? C in the table of K edge energies!' at the end and leaving the output file
incomplete.<br>> For some reason, the condition for 'if-loop' in mygetK.f90 is not getting satisfied and thus it is not getting executed. I wrote the variables sym and seuilK_tab(6) . For both variables it writes 'C' but does not enter the if-loop.<br>> -Niharika Joshi<br>> (project student, IISER Pune)<br><br><br><br>Dear Niharita,<br><br> which compiler/Machine are you using ? It seems it treats in a <br>strange way string variables. Moreover, are you using the pseudo<br>of the example for Carbon or another one ?<br><br>You can try the following two options:<br>1) in ligne 66 in mygetK.f90 change line<br>if(sym.eq.seuilK_tab(i)%name) then<br>in<br>if(sym.eq.trim(adjustl(seuilK_tab(i)%name))) then<br><br>2) if it doesn't work, then replace in xspectra.f90<br>all the lines with (two lines) of<br>e_1s=mygetK(upf(xiabs)%psd)<br>with the actual value of the Carbon K-edge energy, namely<br>with<br>e_1s=284.2<br><br>All the best,
M.<br><br>-- <br>* * * *<br>Matteo Calandra, Directeur de Recherche (DR2)<br>Institut de Mineralogie et de Physique des Milieux Condenses de Paris<br>Universite Pierre et Marie Curie, tour 23, 3eme etage, case 115<br>4 Place Jussieu, 75252 Paris Cedex 05 France<br>Tel: +33-1-44 27 52 16 Fax: +33-1-44 27 37 85<br><a rel="nofollow" target="_blank" href="http://www.impmc.jussieu.fr/%7Ecalandra">http://www.impmc.jussieu.fr/~calandra</a><br>_______________________________________________<br>Pw_forum mailing list<br><a rel="nofollow">Pw_forum@pwscf.org</a><br><a rel="nofollow" target="_blank" href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a><br></div></blockquote></td></tr></tbody></table></div></td></tr></table>