<div dir="ltr"><span class="gmail-msgFragment">Dear Prof. Blaha<b>,<br></b></span><span class="gmail-msgFragment">Thank you very much for your information.<br><br></span><br>Thanks and regards <div class="gmail-yj6qo gmail-ajU"><div dir="ltr"><img class="gmail-ajT" src="https://ssl.gstatic.com/ui/v1/icons/mail/images/cleardot.gif"><span style="font-family:verdana,sans-serif">Afiq Radzwan, </span><span style="font-family:verdana,sans-serif"><font color="#ff00cc"><font color="#000000"><br>Universiti Teknologi Malaysia.</font></font></span></div></div><span class="gmail-HOEnZb gmail-adL"></span><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><span style="font-family:verdana,sans-serif"></span><br></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div>
<br><div class="gmail_quote">On Tue, Feb 21, 2017 at 8:05 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">If I understand you correctly, your unit cell has already 20 atoms, and you want to create a 1x1x50 supercell ?<br>
<br>
This gives 1000 atoms !! ??<br>
<br>
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 ?).<br>
<br>
<br>
Peter Blaha<div><div class="gmail-h5"><br>
<br>
<br>
On 02/21/2017 12:31 PM, afiq radzwan wrote:<br>
</div></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div><div class="gmail-h5">
Dear WIEN2K users,<br>
I am running wien2K version 13 on a 32-core machine.I have problem in<br>
constructing supercell. I am trying to increase the unit cell up to 50<br>
unit in z direction both using x supercell and structeditor and I got<br>
these kind of errors:<br>
<br>
For x supercell:<br>
<br>
Fatal Error occured:<br>
Error writing to file:<br>
case_super.struct<br>
<br>
Program terminated.<br>
<br>
0.0u 0.0s 0:49.70 0.0% 0+0k 1856+224io 9pf+0w<br>
<br>
For structeditor<br>
<br>
warning: broken pipe<br>
<br>
For each of unit cell consist of 20 atoms. Please can anyone tell me<br>
about this problem and how can i solve it. i will be very thankful to you.<br>
<br>
Thanks and regards<br>
Afiq Radzwan,<br>
Universiti Teknologi Malaysia,<br>
<br>
<br>
<br></div></div>
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
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