[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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