[Wien] Version 7.1
Yongbin Lee
yblee at iastate.edu
Thu Feb 1 16:07:57 CET 2007
Dear Prof. Blaha and wien-users
The problem does not come from what I thought but related to *.in0eece file.
I'm sorry for previous mail.
One question : Do I have to copy *.in0 to *.in0eece or any script do it during
calculation ?
Yongbin
>Dear Prof. Blaha and wien-users
>
> I have tested "-eece" option with LuFe2 and met a problem.
>I set *.ineec for Fe d-orbitals(Let me think physcs latter). With "EECE or
>HYBR", lapw0 could not creat
>any potential files like *.vspup, *.vspdn, *.vnsup, *.vnsdn and lapw1 could not
>run.
>
>I think it must be related to cubic symmetry because the calculation with body
>centered tetragoanl strucuture which are created with extended c-lattice
>constant does not show this problem. But It is not easy for me to verify where
>problem comes. Any idea ?
>Just in case I attached my structure file
>
> Thank you your help
>
> Sincerely
> Yongbin
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