[Pw_forum] total magnetization and absolute magnetization

[Elham]

Dear  Rebaza
Thanks so much

I don't any expect amount of total  magnetization but I changed
starting magnetization and allof them tot =0 and absolute=0.75 except one
case.

I don't Know why this happened?

Thanks a lot

Best Regards



On Thu, Jun 11, 2015 at 2:49 PM, Elham <e.chemistry83 at gmail.com> wrote:

> 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
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150616/f57930af/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: a.xlsx
Type: application/vnd.openxmlformats-officedocument.spreadsheetml.sheet
Size: 9403 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150616/f57930af/attachment.xlsx>