[Pw_forum] R: Re: R: Re: NOSYM tag + atomization energy

[giacsport at libero.it]

Hi Paolo,
           I fixed the problem... I was using a wrong value for the 
magnetization.... 
Sic transit gloria mundi... :-(

Thanks and have a nice we,
G





-------
Giacomo GIORGI

Assistant Professor
Research Center for Advanced Science and Technology (RCAST),
The University of Tokyo
4-6-1, Komaba, Meguro-ku, Tokyo 153-8904, Japan
tel./fax: +81 3 5452 5448







>----Messaggio originale----
>Da: giannozz at democritos.it
>Data: 31/05/2012 16.09
>A: "giacsport at libero.it"<giacsport at libero.it>, "PWSCF Forum"<pw_forum at pwscf.
org>
>Ogg: Re: [Pw_forum] R: Re:  NOSYM tag + atomization energy
>
>The atom should be spin-polarized. You should either set the
>occupancies or break the symmetry with starting_magnetization
>
>P.
>-- 
>Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
>
>
>