Thank you Matteo sir for your reply. Replacing the 'if' statement didn't work. I'm using a 64-bit machine with composerxe-2011.4.191 compiler. And yes, I'm using pseudo of the example for carbon. -Niharika Joshi (project student,IISER Pune) --- On Tue, 11/10/11, Matteo Calandra <matteo.calandra at impmc.jussieu.fr> wrote:
From: Matteo Calandra <[email protected]> Subject: [Pw_forum] problem in xspectra calculations To: pw_forum at pwscf.org Date: Tuesday, 11 October, 2011, 12:25 PM > Message: 4 > Date: Tue, 11 Oct 2011 15:01:33 +0530 (IST) > From: Niharika Joshi<joshiniharika20 at yahoo.in> > Subject: Re: [Pw_forum] problem in xspectra calculations > To: PWSCF Forum<pw_forum at pwscf.org> > Message-ID: > ??? <1318325493.18035.YahooMailClassic at web95715.mail.in.yahoo.com> > Content-Type: text/plain; charset="iso-8859-1" > > 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) Dear Niharita, ???which compiler/Machine are you using ? It seems it treats in a strange way string variables. Moreover, are you using the pseudo of the example for Carbon or another one ? You can try the following two options: 1) in ligne 66 in mygetK.f90 change line if(sym.eq.seuilK_tab(i)%name) then in if(sym.eq.trim(adjustl(seuilK_tab(i)%name))) then 2) if it doesn't work, then replace in xspectra.f90 all the lines with (two lines) of e_1s=mygetK(upf(xiabs)%psd) with the actual value of the Carbon K-edge energy, namely with e_1s=284.2 All the best, M. -- * * * * Matteo Calandra, Directeur de Recherche (DR2) Institut de Mineralogie et de Physique des Milieux Condenses de Paris Universite Pierre et Marie Curie, tour 23, 3eme etage, case 115 4 Place Jussieu, 75252 Paris Cedex 05 France Tel: +33-1-44 27 52 16? ? ???Fax: +33-1-44 27 37 85 http://www.impmc.jussieu.fr/~calandra _______________________________________________ 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/20111013/93882d13/attachment.htm
