[Wien] Number of band
yasuharu_shiraishi at fujifilm.co.jp
yasuharu_shiraishi at fujifilm.co.jp
Mon Aug 29 04:47:56 CEST 2005
Dear Wien-users,
Now I calculate FeNi ternary orderd alloy on spin-polarized with
spin-orbit interaction.
I want to calculate total energy of FeNi accurately as possible as I can.
So I have a question how to determine number of band which are considerd
in Kohn-Sham SCF calculation.
I think that Emax determine number of band.
How can I choose appropriate value of Emax?
Best regard.
・Structure of FeNi is as follows and FeNi is metal.
Fe(0.0, 0.0, 0.0)
Ni(0.5, 0.5, 0.5)
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