[Pw_forum] total magnetization and absolute magnetization
Elham
e.chemistry83 at gmail.com
Thu Jun 11 12:19:51 CEST 2015
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
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