[Wien] Version 7.1

[Yongbin Lee]

 Sorry again,
 Problem is little more clear now.
 runeece copy *.in0 to *.in0eece and add "H-mod" between "IPRINT" and "IFFT"
option. So *.in0 should not have "H-mod". If then, I think, userguide makes a
misleading. In the section  7.3.1 input for lapw0, it says line2 has "IPRINT,
H-mod, FFTopt" bur H-mod should not be there. "runeece" autmatically care about
that the        "LAST PART"        of 1st cycle. With H-mod in *.in0,calculation
get problem.

  Yongbin 
 

> 
>  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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