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 <[email protected]> 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 >
a.xlsx
Description: MS-Excel 2007 spreadsheet
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