[Wien] Emin and Emax
yasuharu_shiraishi at fujifilm.co.jp
yasuharu_shiraishi at fujifilm.co.jp
Tue Jul 26 13:10:16 CEST 2005
Dear Stefaan,and Wien users,
Thank you! I felt relieved!
And I have more one question how to determine Emax.
I want to calculate total energy more accurate as possible as I can.
I think if I set large value of Emax, I can get more number of eigenvalue
of band,
so I think that I can get total energy more accurate.
So now I set Emax=50.0.
But I also think that band at large energy don’t influence the total
energy much.
Is it strange?
Best regard.
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