Re: [SIESTA-L] Differences in the spin polarization

The failure of LDA for iron is described, for instance, in PRL 54, 1852 (1985). Also, Google Scholar has lots more :) 2007/12/22, Roberto Sapiens <[EMAIL PROTECTED]>: > > Dear Vasilii: > > thank you. Do you have any reference on this subject? > > Thanks again, in advance, > > Roberto > > 2007/12/2

Re: [SIESTA-L] Differences in the spin polarization

Dear Vasilii: thank you. Do you have any reference on this subject? Thanks again, in advance, Roberto 2007/12/22, Vasilii Artyukhov <[EMAIL PROTECTED]>: > There sure is. LDA is known to predict qualitatively incorrect magnetic > properties for a number of systems, perhaps the most famous case i

Re: [SIESTA-L] Differences in the spin polarization

There sure is. LDA is known to predict qualitatively incorrect magnetic properties for a number of systems, perhaps the most famous case is bulk iron. GGA seems to perform generally better, but you should still treat your results with extreme caution. 2007/12/22, Roberto Sapiens <[EMAIL PROTECTED]

[SIESTA-L] Differences in the spin polarization

Hi everybody: I'm carrying out spin polarized calculations of H-terminated zigzag graphene ribbons. If the calculations are done with GGA-PBE, I obtain an absolute spin polarization of carbons on the edges of 0.26. With the same input, but LDA-CA, I obtain 0.16. I'm calculation magnetization of a