<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;"><div id="yiv1791228990"><table id="yiv1791228990bodyDrftID" class="yiv1791228990" border="0" cellpadding="0" cellspacing="0"><tbody><tr><td id="yiv1791228990drftMsgContent" style="font:inherit;font-family:arial;font-size:10pt;">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>--- On <b>Fri, 7/10/11, Paolo Giannozzi
<i><giannozz@democritos.it></i></b> wrote:<br><blockquote style="border-left:2px solid rgb(16, 16, 255);margin-left:5px;padding-left:5px;"><br>From: Paolo Giannozzi
<giannozz@democritos.it><br>Subject: Re: [Pw_forum] problem in xspectra calculations<br>To: "PWSCF Forum" <pw_forum@pwscf.org><br>Date: Friday, 7 October, 2011, 11:52 AM<br><br><div class="yiv1791228990plainMail">On Wed, 2011-09-28 at 18:29 +0530, Niharika Joshi wrote:<br><br>> 'Could not find the element C in the table of K edge energies!'<br><br>it should be a compiler weirdness. Try to replace in xspectra.f90<br> e_1s=mygetK(upf(xiabs)%psd))<br>with<br> e_1s=mygetK(trim(adjustl(upf(xiabs)%psd)))<br>P.<br>-- <br>Paolo Giannozzi, IOM-Democritos and University of Udine, Italy<br><br><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>