<div dir="ltr">Okay sir i'll try to update the latest version. Thank you for your help<br></div><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature" data-smartmail="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">Afiq Radzwan, <br>Master of philosophy(Physics) candidate<br>Department of Physics,</span><br><span style="font-family:verdana,sans-serif"><font color="#ff00cc"><font color="#000000">Faculty of Science,<br>Universiti Teknologi Malaysia,<br>81310 UTM Johor Bahru, JOHOR,<br>MALAYSIA.</font></font></span><br><span style="font-family:verdana,sans-serif"><a href="mailto:afiq6@live.utm.my" target="_blank">afiq6@live.utm.my</a> <a href="mailto:afiqradzwan1992@gmail.com" target="_blank">afiqradzwan1992@gmail.com</a><br>+601112108576</span><br></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div>
<br><div class="gmail_quote">On Thu, Aug 3, 2017 at 4:59 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:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Your struct file works nicely with WIEN2k_17. Update your wien2k.<br>
<br>
Note: you must follow the suggestions of sgroup ! (inversion)<br>
<br>
(PS: do you really need such a thick slab ???<br>
for such a large cell you should use larger, carefully selected RMTs and you will need a powerful cluster with many cores using mpi)<div><div class="h5"><br>
<br>
On 08/02/2017 01:35 PM, afiq radzwan wrote:<br>
</div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5">
Dear WIEN2K users,I am running wien2K version 13 on a 32-core machine.I<br>
have problem with initialization after constructing supercell. I am<br>
trying to increase the unit cell up to 6 unit in z direction and I got<br>
these on my terminal for x nn:<br>
<br>
specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax<br>
(about<br>
1.d-5, 20)]<br>
2<br>
DSTMAX: 236.739035100000<br>
iix,iiy,iiz 12 33 2 264.097296000000<br>
246.526698000000 426.556820000000<br>
nnn too small<br>
0.0u 0.0s 0:01.32 0.0% 0+0k 0+40io 0pf+0w<br>
<br>
<br>
But everything is okay with 5 unit cell. Is it an error? and how to fix it?<br>
<br>
<br>
I have SEARCHED the archives AND READ THE USERS GUIDE and the FAQ pages,<br>
but I couldn't solve my problem.<br>
<br>
<br>
Thanks and regards<br>
<br>
<br>
Afiq Radzwan,<br>
Doctor of philosophy(Physics) candidate<br>
Department of Physics,<br>
Faculty of Science,<br>
Universiti Teknologi Malaysia,<br>
81310 UTM Johor Bahru, JOHOR,<br></div></div><span class="">
Malaysia <tel:+60%2011-1210%208576><br>
<br>
<br>
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-- <br>
<br>
P.Blaha<span class=""><br>
------------------------------<wbr>------------------------------<wbr>--------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: <a href="tel:%2B43-1-58801-165300" value="+43158801165300" target="_blank">+43-1-58801-165300</a> FAX: <a href="tel:%2B43-1-58801-165982" value="+43158801165982" target="_blank">+43-1-58801-165982</a><br>
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