Dear Paulo, what l meant was in the scf calculation shld i include starting_magnetization and also in my calculation=bands, shld l also include starting_magnetization in it for fe atom in the system namelist for fes2 diamagnetic semiconductor. thanks
On 7/18/12, Paolo Giannozzi <giannozz at democritos.it> wrote: > > On Jul 18, 2012, at 8:29 , Abolore Musari wrote: > >> Sir I want to ask that when calculating the band structure for a >> diamagnetic system for example FeS2. Is it necessary to include a >> 'starting_magnetization="$value" > > if you have the self-consistent charge density and you want to > calculate bands, > you do not need to specify anything for "starting_magnetization": it > will be ignored > anyway > > P. > --- > Paolo Giannozzi, Dept of Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
