Hello Paolo Sir, Thank you for your reply. 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. 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. -Niharika Joshi (project student, IISER Pune)
? --- On Fri, 7/10/11, Paolo Giannozzi <giannozz at democritos.it> wrote: From: Paolo Giannozzi <giannozz at democritos.it> Subject: Re: [Pw_forum] problem in xspectra calculations To: "PWSCF Forum" <pw_forum at pwscf.org> Date: Friday, 7 October, 2011, 11:52 AM On Wed, 2011-09-28 at 18:29 +0530, Niharika Joshi wrote: > 'Could not find the element? C in the table of K edge energies!' it should be a compiler weirdness. Try to replace in xspectra.f90 ? e_1s=mygetK(upf(xiabs)%psd)) with ? e_1s=mygetK(trim(adjustl(upf(xiabs)%psd))) P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111011/24fd70c8/attachment.htm
