[Wien] stop error: tthe required input file case.in2 for the next step could not be found

[Laurence Marks]

Read the instructions !

Your case.ineece says to do -eece for 1 atom, but you have two entries for
the first atom. The correct format is

-9.0 1 emin Natom
1 2 2 3 iatom nlorb LORB
Hybr hybr / BCC fashion
0.20 Amount of exact exchange


On Wed, Apr 24, 2013 at 11:29 AM, abdel Mar.. <abdel3a000 at hotmail.fr> wrote:

>  Dear Wien2k users
>
> I tried to do calculations with  on-site B3PW91 functional for 4f oxide
>
> this is my case.ineece,  for both f and d orbitals on the same atom
> -9.0 1 emin Natom
> 1 1 3 iatom nlorb LORB
> 1 1 2 iatom nlorb LORB
> Hybr hybr / BCC fashion
> 0.20 Amount of exact exchange
>
> Error in Vorb
>  stop error: the required input file Case.in2 for the next step could not
> be found.
>
> is not possible to do this kind of calculation?
>
> Regards
>



-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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