[Wien] NN error
tran at theochem.tuwien.ac.at
tran at theochem.tuwien.ac.at
Sat Dec 21 19:30:46 CET 2013
At the beginning of the initiatlization (init_lapw) you are asked to
enter a reduction in %. Choose a larger value than you did before.
More informations here:
http://www.wien2k.at/reg_user/textbooks/usersguide.pdf
On Sat, 21 Dec 2013, Muhammad Sajjad wrote:
> Dear Tran,
> Thank you so much for your kind response. Please let me know in which file i can do the mentioned job? I mean how can i choose smaller spheres readii?
>
>
> True Regards
> Sajjad
>
>
> On Sat, Dec 21, 2013 at 10:16 PM, <tran at theochem.tuwien.ac.at> wrote:
> This is because the atomic spheres overlap. So, you have to choose smaller
> spheres radii.
>
> On Sun, 22 Dec 2013, Muhammad Sajjad wrote:
>
> Dear all
> I am running optimization with wien2k 12 version. I am facing the following error
>
>
> ERROR status in OPTF123_vol__-5.0
> > stop error
>
> NN - Error
> LAPW0 Kindlyhelp me to solve this propblem.
>
> Kind Regards
>
>
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