[Wien] Problem with structure construction

[afiq radzwan]

Dear Prof. Blaha
*,*Thank you very much for your information.


Thanks and regards
Afiq Radzwan,
Universiti Teknologi Malaysia.



On Tue, Feb 21, 2017 at 8:05 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> 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
> --------------------------------------------------------------------------
> 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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