<html>
<head>
<meta content="text/html; charset=ISO-8859-1"
http-equiv="Content-Type">
</head>
<body text="#000000" bgcolor="#FFFFFF">
<div class="moz-cite-prefix">Thanks Robert,<br>
<br>
All slabs have now generated succesfully without any holes.<br>
<br>
<br>
Kind regards,<br>
<br>
Michael Sluydts<br>
<br>
<br>
Robert Laskowski schreef op 21/02/2014 3:18:<br>
</div>
<blockquote cite="mid:2557848.Yby8njH3Bb@rlpc" type="cite">
<meta http-equiv="Content-Type" content="text/html;
charset=ISO-8859-1">
<meta name="qrichtext" content="1">
<style type="text/css">
p, li { white-space: pre-wrap; }
</style>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px;
margin-right:0px; -qt-block-indent:0; text-indent:0px;
-qt-user-state:0;">
Hi,</p>
<p style="-qt-paragraph-type:empty; margin-top:0px;
margin-bottom:0px; margin-left:0px; margin-right:0px;
-qt-block-indent:0; text-indent:0px; ">
</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px;
margin-right:0px; -qt-block-indent:0; text-indent:0px;
-qt-user-state:0;">
cp attached file to $WIENROOT/SRC_structeditor/bin.</p>
<p style="-qt-paragraph-type:empty; margin-top:0px;
margin-bottom:0px; margin-left:0px; margin-right:0px;
-qt-block-indent:0; text-indent:0px; ">
</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px;
margin-right:0px; -qt-block-indent:0; text-indent:0px;
-qt-user-state:0;">
thanks</p>
<p style="-qt-paragraph-type:empty; margin-top:0px;
margin-bottom:0px; margin-left:0px; margin-right:0px;
-qt-block-indent:0; text-indent:0px; ">
</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px;
margin-right:0px; -qt-block-indent:0; text-indent:0px;
-qt-user-state:0;">
Robert </p>
<p style="-qt-paragraph-type:empty; margin-top:0px;
margin-bottom:0px; margin-left:0px; margin-right:0px;
-qt-block-indent:0; text-indent:0px; ">
</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px;
margin-right:0px; -qt-block-indent:0; text-indent:0px;
-qt-user-state:0;">
On 20 February 2014 PM 10:17:55 Michael Sluydts wrote:<br>
</p>
<p style=" margin-top:12px; margin-bottom:0px; margin-left:40px;
margin-right:40px; -qt-block-indent:0; text-indent:0px;
-qt-user-state:0;">
<span style=" font-family:'-moz-fixed'; font-size:14px;">Hello
everyone, <br>
<br>
I'm trying to generate a series of (110) surface slabs of
varying thickness for a zincblende crystal. I'm doing this
using the structeditor functions in an octave script (and have
done this with both wien2k (11), 12 and 13).
<br>
<br>
At certain thicknesses of the slab a problem occurs, which
I've seen in the past for other systems, where it appears to
make a diagonal cut at the bottom of the slab along a {001}
direction. Does anyone by any chance have a patch to resolve
this? I know ways around it myself but being able to use the
provided functions directly would be nice.
<br>
<br>
I've added the bulk struct and octave script needed to
reproduce the problem below.
<br>
<br>
<br>
Thanks, <br>
<br>
Michael Sluydts <br>
<br>
--------------------bulk.struct------------------------ <br>
blebleble <br>
F LATTICE,NONEQUIV.ATOMS 2 216 F-43m <br>
MODE OF CALC=RELA unit=bohr <br>
10.847217 10.847217 10.847217 90.000000 90.000000 90.000000 <br>
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 <br>
MULT= 1 ISPLIT=15 <br>
Zn NPT= 781 R0=.000050000 RMT= 2.00000 Z:
30.00000 <br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 <br>
0.0000000 1.0000000 0.0000000 <br>
0.0000000 0.0000000 1.0000000 <br>
ATOM -2: X=0.25000000 Y=0.25000000 Z=0.25000000 <br>
MULT= 1 ISPLIT=15 <br>
Se NPT= 781 R0=.000050000 RMT= 2.00000 Z:
34.00000 <br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 <br>
0.0000000 1.0000000 0.0000000 <br>
0.0000000 0.0000000 1.0000000 <br>
0 NUMBER OF SYMMETRY OPERATIONS <br>
<br>
------------------------script.m---------------------------- <br>
bulk = makeconventional(loadstruct('bulk.struct')); <br>
surf = makesurface(bulk,[1 1
0],2,(bulk.a(3)/2*sin(pi/4))*10+0.01,37.8); <br>
savestruct(makeprimitive(surf),['bug.struct'],0); <br>
</span></p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px;
margin-right:0px; -qt-block-indent:0; text-indent:0px;
-qt-user-state:0;">
<br>
<br>
</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px;
margin-right:0px; -qt-block-indent:0; text-indent:0px;
-qt-user-state:0;">
-- </p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px;
margin-right:0px; -qt-block-indent:0; text-indent:0px;
-qt-user-state:0;">
==================================================</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px;
margin-right:0px; -qt-block-indent:0; text-indent:0px;
-qt-user-state:0;">
Dr. Robert Laskowski</p>
<p style="-qt-paragraph-type:empty; margin-top:0px;
margin-bottom:0px; margin-left:0px; margin-right:0px;
-qt-block-indent:0; text-indent:0px; ">
</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px;
margin-right:0px; -qt-block-indent:0; text-indent:0px;
-qt-user-state:0;">
Senior Scientist, Materials Science & Engineering Department</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px;
margin-right:0px; -qt-block-indent:0; text-indent:0px;
-qt-user-state:0;">
Institute of High Performance Computing, A*STAR</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px;
margin-right:0px; -qt-block-indent:0; text-indent:0px;
-qt-user-state:0;">
1 Fusionopolis Way, #16-16, Connexis, Singapore 138632</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px;
margin-right:0px; -qt-block-indent:0; text-indent:0px;
-qt-user-state:0;">
Tel(Off): +65. 64191493 Fax: +65. 64632536</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px;
margin-right:0px; -qt-block-indent:0; text-indent:0px;
-qt-user-state:0;">
=================================================</p>
<br>
<font size="2" color="Gray" face="Arial">IHPC Values :: Impact ::
Honesty :: Performance :: Co-operation<br>
This email is confidential and may be privileged. If you are not
the intended recipient, please delete it and notify us
immediately. Please do not copy or use it for any purpose, or
disclose its contents to any other person. Thank you.<br>
</font>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
<pre wrap="">_______________________________________________
Wien mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a>
<a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>
SEARCH the MAILING-LIST at: <a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a>
</pre>
</blockquote>
<br>
</body>
</html>