[Wien] Problem with structure construction

[Peter Blaha]

If I understand you correctly, your unit cell has already 20 atoms, and 
you want to create a 1x1x50 supercell ?

This gives 1000 atoms !! ??

Without symmetry, this is beyond the limit what wien2k presently accepts 
(the atomic numbering has only 3 digits, so allows at most 999 atoms) 
and also beyond your computer resources (just 32 cores ?).


Peter Blaha


On 02/21/2017 12:31 PM, afiq radzwan wrote:
> Dear WIEN2K users,
> I am running wien2K version 13 on a 32-core machine.I have problem in
> constructing supercell. I am trying to increase the unit cell up to 50
> unit in z direction both using x supercell and structeditor and I got
> these kind of errors:
>
> For x supercell:
>
> Fatal Error occured:
>  Error writing to file:
> case_super.struct
>
>  Program terminated.
>
> 0.0u 0.0s 0:49.70 0.0% 0+0k 1856+224io 9pf+0w
>
> For structeditor
>
> warning: broken pipe
>
> For each of unit cell consist of 20 atoms. Please can anyone tell me
> about this problem and how can i solve it. i will be very thankful to you.
>
> Thanks and regards
> Afiq Radzwan,
> Universiti Teknologi Malaysia,
>
>
>
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-- 

                                       P.Blaha
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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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