Dear Elham, the smearing contribution (-TS) not exactly must be zero, at least in metallic systems. If your system hace C, Fe, N and O atoms. I think that starting_magnetizacion = 0 1 0 0 is the correct configuration, because only Fe atoms have magnetic behavior, what is the magnetic moment per atom.?. So, do you expect some value of the total magnetization.? could you provide me your whole input file, please.
Best PhD. Arles V. Gil Rebaza Instituto de Física La Plata La Plata - Argentina 2015-06-11 7:19 GMT-03:00 Elham <[email protected]>: > Dear Rebaza > Thanks so much > > I changed the smearing tag to "mv" or "mp" and didn't see changed result > and so I use "smearing tag= fd" job not converged. > > yes my system is metal I increase degauss to 0.005 result don't changed > in addition (-TS) is increased. > > I change starting magnetization for atoms in input for all atoms and > obtain different total magnetization and absolute magnetization. > which of them is true?I confuse in the spin polarized calculation > > total magnetization=0 and absolute magnetization=1.44 > > This is false ? > I attach files. > > Thanks so much > > Best Regards > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- ###---------> Arles V. <---------###
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