On Wednesday 17 November 2004 13:34, Jose C. Conesa wrote: > Concerning the answers by Stefano, Paolo and Eyvaz to my question: > > From Stefano: > > The message you mention should come out when performing a calculation > > with lsda flag on and fixed occupation . is this your situation ? > > No. The system is indeed spin-polarized (nspin = 2, > starting_magnetization(1) = 1) and uses lda, but I have > "occupations = 'tetrahedra' "
are you sure? Phonon calculation in metals with the tetrahedron method is not implemented: the code stops immediately if you try. Only smearing is implemented. > From Paolo: > >actually this message shows up also in a spin-polarized calculation > > with free occupations but no smearing or tetrahedron technique. > > This case used to be forbidden in the self-consistent calculation, > > but I think it is allowed now, so the message might be obsolete. > > Well, then: should I disregard the message, and rely on the calculation > (from this point of view) after all? I am not sure, but it seems to me that in a spin-polarized system the number of occupied bands might be incorrectly computed by the phonon code in that particular case Please do not post to pw_forum-admin at pwscf.org Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy
