I don't see any point in doing a vc-relax with cell_dofree="z" for a slab with the surface plane perpendicular to the z axis (as it was in your first output file, if I understood correctly)... What's your real aim?
GS Il giorno 25/nov/2010, alle ore 08.43, Mahmoud Payami ha scritto: > Dear Stefano, > Thank you. I followed your suggestion and it worked perfect. > Cheers, > mahmoud > > >> Dear Mahmoud Payami, >> are you specifing calc='vc-relax' in the &control namelist ? >> otherwise the code will skip the CELL part. >> I thnk that one should specify cell_dofree="z" (with z into quotation >> marks) >> >> stefano >> >> Quoting Mahmoud Payami <mpayami at aeoi.org.ir>: >> >>> Dear Eyvaz, >>> Thank you very much for "cell_dofree" switch. I looked at INPUT_PW >>> and added "cell_dofree=z" in the &CELL namelist but in the output >>> file I noticed that it is ignored with the message: >>> Warning: card &CELL ignored >>> Warning: card CELL_DOFREE=z ignored >>> >>> Am I committing a mistake in using that? >>> Bests, >>> mahmoud >>> >>> If you mean changes only along Z-direction add cell_dofree=z. For >>> ore info please have a look at INPUT_PW,txt in /Doc. >>> >>> Bests, >>> Eyvaz. >>> >>> >>> >>> >>> >>> >>> >>> ------------------------------------------------------------------------------ >>> >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> Pw_forum at pwscf.org >>> http://www.democritos.it/mailman/listinfo/pw_forum >>> >> >> >> >> ---------------------------------------------------------------- >> SISSA Webmail https://webmail.sissa.it/ >> Powered by Horde http://www.horde.org/ >> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> >> > > > _______________________________________________ > 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/20101125/b65a1f38/attachment.htm
