Dear Lorenzo, Thank you very much. In LDA+U calculation I also see these warning, so what will be the risk or unreliability.
Vi ________________________________ From: Lorenzo Paulatto <lorenzo.paula...@impmc.upmc.fr> To: PWSCF Forum <pw_forum at pwscf.org> Sent: Tue, July 26, 2011 12:16:40 AM Subject: Re: [Pw_forum] (no subject) In data 26 luglio 2011 alle ore 01:31:57, Vi Vo <vovi47 at yahoo.com> ha scritto: > I was doing a test calculation for CuO and got a message: > " WARNING: atomic wfc # 6 for atom type 1 has zero norm > WARNING: atomic wfc # 6 for atom type 2 has zero norm > WARNING: atomic wfc # 2 for atom type 3 has zero norm > WARNING: atomic wfc # 4 for atom type 3 has zero norm > WARNING: atomic wfc # 5 for atom type 3 has zero norm > > The norm of the wfc is zero. Why does it happen? Does it depend on > the pseudo It is not the wfc, but the atomic wfc. Unless you are doing an lda+U calculation yo ucan safely ignore the warning. best regards -- Lorenzo Paulatto IdR @ IMPMC/UPMC CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?14 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 _______________________________________________ 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/20110726/03da3036/attachment-0001.htm
