Re: [Pw_forum] pdos-up different from pdos-down for AFM systems

Dear Stefano. Thank you very much for your help. I will check the pdos of individual atoms. Best wishes, Juliana On Sat, Oct 3, 2015 at 1:35 PM stefano de gironcoli wrote: > dear Juliana, > > Is the system metallic or does your calculation have a gap? > > The charges and

Re: [Pw_forum] Cohesive energy of bulk Iridium

Dear prof. Stefano, Thank you very much for kind your help. I will check results. On Sat, Oct 3, 2015 at 2:59 PM, Venkataramana Imandi < venkataramana.ima...@gmail.com> wrote: > Dear prof. *STEFANO DE GIRONCOLI* > > Many thanks for spontaneous reply. On the basis of your answer, If I >

[Pw_forum] NiZn ferrite - magnetic moment

Respected all,I tried to work out magnetization of ni-Zn ferrite (Ni0.5Zn0.5Fe2O4) using vc-relax run.From experimental data and my work on Ni-Zn ferrite (bulk & nanopowders) the magnetic moment is 2.5 bohr magnetons for formula unit or 20 bohr magnetons per unit cell (8 molecular formulas).but