[Wien] nnn too small

[afiq radzwan]

Okay sir i'll try to update the latest version. Thank you for your help

Afiq Radzwan,
Master of philosophy(Physics) candidate
Department of Physics,
Faculty of Science,
Universiti Teknologi Malaysia,
81310 UTM Johor Bahru, JOHOR,
MALAYSIA.
afiq6 at live.utm.my afiqradzwan1992 at gmail.com
+601112108576

On Thu, Aug 3, 2017 at 4:59 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> 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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