Il giorno 13/lug/2010, alle ore 12.07, Gabriele Sclauzero ha scritto: > > Sorry, I didn't read your mail carefully. Actually the case of Eu is already > included in both set_hubbard_l and tabd. > > So the problem should be another one. Which version of QE are you using? If > it's not 4.1, please update to 4.2 and try again.
Sorry, I was actually meaning "if it's 4.1"... GS > > Thanks, > > GS > > Il giorno 13/lug/2010, alle ore 09.35, Gabriele Sclauzero ha scritto: > >> Dear Saha, >> >> this question has been asked many times in this forum so far (so many >> that it could deserve to be included in the FAQ, perhaps), so that you may >> get your reply by simply browsing in the forum archives. >> Very briefly, the code needs to know which electron manyfold of the >> "Hubbard" atomic species should be treated with the +U correction and what >> is the occupation of that electronic shell in the atom. This information has >> been already hardcoded for the most common elements. Evidently, Eu is not >> among those. You have to manually modify files set_hubbard_l.f90 and >> tabd.f90 (in the PW folder) according to what you think reasonable for your >> case. >> >> >> Regards, >> >> GS >> >> Il giorno 13/lug/2010, alle ore 01.04, S. K. S. ha scritto: >> >>> >>> >>> Dear QE Users, >>> >>> I got the following error while used GGA+U for EuO: >>> >>> >>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >>> from set_hubbard_l : error # 1 >>> pseudopotential not yet inserted >>> >>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >>> >>> stopping ... >>> >>> Inside source file, I have found that "Eu" is mentioned. However, I do not >>> understand >>> the meaning of inserting a pseudopotential. >>> >>> Thanks in advance for a helpful explanation. >>> >>> With best regards, >>> >>> Saha SK >>> R&D Assistant >>> JNCASR >>> Bangalore 560012 >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> Pw_forum at pwscf.org >>> http://www.democritos.it/mailman/listinfo/pw_forum >> >> >> ? Gabriele Sclauzero, EPFL SB ITP CSEA >> PH H2 462, Station 3, CH-1015 Lausanne >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum > > > ? Gabriele Sclauzero, EPFL SB ITP CSEA > PH H2 462, Station 3, CH-1015 Lausanne > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100713/5afff5d5/attachment.htm -------------- next part -------------- A non-text attachment was scrubbed... Name: smime.p7s Type: application/pkcs7-signature Size: 1753 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100713/5afff5d5/attachment.bin
