[Wien] Number of band
yasuharu_shiraishi at fujifilm.co.jp
yasuharu_shiraishi at fujifilm.co.jp
Mon Aug 29 11:06:13 CEST 2005
Dear Stefaan,
Thank you!
If I choose value of Emax more than 50.0, number of band do not increase
from 167
(it is written in case.scf1 file), so I think value of Emax more than
50.0 is meaningless.
Large value of Emax is unoccupied State, so I think it is not influence
total energy much. Is it right ?
So I think Emax=10.0(number of band is 109 ) is valid value, but total
energy is not converged.
Is it ok?
Best regard.
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