[Wien] LAPW2C stop

[Laurence Marks]

Why are you using the primitive cell? This does not make sense. Unless
you can prove that there is a reason why, nobody can help you.

2012/3/10 Zahia Aboub <aboubz at yahoo.com>:
> salut
>
> I need calcul simple for propreté structural at Ni doped SrTiO3, I use
>
> primitive Cell, not spacegroup ( p ) I used the structure to attached
>
> and in initialization utilise separation energie=-6,  Rmt*Kmax=5 and K
>
> piont =1, but at scf (cucle 1 LAPW2C not finished and this is case
>
> dafile please halp mi.
>
>
> Why modify at initialization tape?
>
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-- 
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