The error is due to mixing of 2 types of exchange correlation functional. the bottomline is to use the same exchange correlation functional ..............u can mix 2 different types of PSP's provided they use same exchange correlation functional.
Prasenjit. 2009/3/3 ?? <panda.deng.pan at gmail.com> > Hi Asha, > > > ATOMIC_SPECIES > > Mn 54.94 Mn.pbe-sp-van.UPF > > Ce 140.116 Ce_lda_sc.UPF > > O 16.00 O.pz-rrkjus.UPF > > > > > Is there some problem with pseudopotential file?? > > yes.You must have the same pseudopotential file.Like they are all pbe > or pw or others. > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- PRASENJIT GHOSH, POST-DOC, ROOM NO: 265, MAIN BUILDING, CM SECTION, ICTP, STRADA COSTERIA 11, TRIESTE, 34104, ITALY PHONE: +39 040 2240 369 (O) +39 3891833716 (M) -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090303/81657298/attachment.htm
