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

[giacsport at libero.it]

Dear Paolo,
                   thanks for the prompt reply.
I tried adding

starting_magnetization(1)=1

without anyway finding improvements for the final atomization energy.
I will investigate.

My best,
Giacomo

>----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
>
>
>