[Wien] nnn too small

[Peter Blaha]

Your struct file works nicely with WIEN2k_17. Update your wien2k.

Note: you must follow the suggestions of sgroup ! (inversion)

(PS: do you really need such a thick slab ???
for such a large cell you should use larger, carefully selected RMTs and 
you will need a powerful cluster with many cores using mpi)

On 08/02/2017 01:35 PM, afiq radzwan wrote:
> Dear WIEN2K users,I am running wien2K version 13 on a 32-core machine.I
> have problem with initialization after constructing supercell. I am
> trying to increase the unit cell up to 6 unit in z direction  and I got
> these on my terminal for x nn:
>
> specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax
> (about
>   1.d-5, 20)]
> 2
>  DSTMAX:   236.739035100000
>  iix,iiy,iiz          12          33           2   264.097296000000
>    246.526698000000        426.556820000000
>  nnn too small
> 0.0u 0.0s 0:01.32 0.0% 0+0k 0+40io 0pf+0w
>
>
> But everything is okay with 5 unit cell. Is it an error? and how to fix it?
>
>
> I have SEARCHED the archives AND READ THE USERS GUIDE and the FAQ pages,
> but I couldn't solve my problem.
>
>
> Thanks and regards
>
>
> Afiq Radzwan,
> Doctor of philosophy(Physics) candidate
> Department of Physics,
> Faculty of Science,
> Universiti Teknologi Malaysia,
> 81310 UTM Johor Bahru, JOHOR,
> Malaysia <tel:+60%2011-1210%208576>
>
>
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-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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