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<p><font face="Times New Roman">Also, if you prefer to use Python,
you can make a wrapper around WIEN2k terminal commands. For
example, "init_lapw -b" could be used in an </font><font
face="Times New Roman"><font face="Times New Roman">init_lapw.py</font>
file as shown in [1] by referencing [2].<br>
</font></p>
<p><font face="Times New Roman">[1] Temporary link: </font><font
face="Times New Roman"><font face="Times New Roman"><a class="moz-txt-link-freetext" href="https://drive.google.com/file/d/1Kcw_aJHIVvuuX1Ld_UbP8WwlDkquCELx/view?usp=sharing">https://drive.google.com/file/d/1Kcw_aJHIVvuuX1Ld_UbP8WwlDkquCELx/view?usp=sharing</a></font></font></p>
<p><font face="Times New Roman">[2]
<a class="moz-txt-link-freetext" href="https://janakiev.com/blog/python-shell-commands/">https://janakiev.com/blog/python-shell-commands/</a></font></p>
<p><font face="Times New Roman">There are also other examples you
could look at such as [3-8] below.<br>
</font></p>
<p><font face="Times New Roman">Examples using "init_lapw -b":</font></p>
<font face="Times New Roman">[3]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12122.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12122.html</a></font><br>
<font face="Times New Roman">[4]
<a class="moz-txt-link-freetext" href="http://wien2k-algerien1970.blogspot.com/2016/09/hybrid-dft-calculation-using-ys-pbe0.html">http://wien2k-algerien1970.blogspot.com/2016/09/hybrid-dft-calculation-using-ys-pbe0.html</a>
<br>
</font>
<p><font face="Times New Roman">Example job scripts: <br>
</font></p>
<p><font face="Times New Roman">[5]
<a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/faq/pbs.html">http://susi.theochem.tuwien.ac.at/reg_user/faq/pbs.html</a></font></p>
<p>Example of "x kgen" for a script: <br>
</p>
<p>[6]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14196.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14196.html</a></p>
<p>Example bash script (NiO.sh): <br>
</p>
<p>[7]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14460.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14460.html</a></p>
<p>Example awk scripts: <br>
</p>
<p>[8] <a class="moz-txt-link-freetext" href="https://github.com/aoterodelaroza/runwien">https://github.com/aoterodelaroza/runwien</a></p>
<div class="moz-cite-prefix">On 7/28/2020 2:07 PM, pboulet wrote:<br>
</div>
<blockquote type="cite"
cite="mid:48A8142B-6C3A-4002-97F9-804722BB36CB@univ-amu.fr">
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
Hello,
<div class=""><br class="">
</div>
<div class="">Have you tried the batch mode of init_lapw?</div>
<div class=""><br class="">
</div>
<div class="">
<blockquote class="">
<tt class=""><b class="">init_lapw -h</b></tt>
</blockquote>
<div class="">
<br class="webkit-block-placeholder">
</div>
<pre class="">PROGRAM: /zeus/WIEN2k/init_lapw
PURPOSE: initialisation of the l/apw-package WIEN2k
to be called within the case-directory
has to be located in WIEN-executable directory
needs case.struct file
USAGE: init_lapw [OPTIONS] [FLAGS]
FLAGS:
-h/-H -> help
-b -> batch (non-interactive) mode (see possible options below, SGROUP is always ignored)
-sp -> in batch mode: select spin-polarized calculation
OPTIONS:
-red X -> in batch mode: RMT reduction by X % (default: RMT not changed)
-vxc X -> in batch mode: VXC option (default: 13 = PBE )
-ecut X -> in batch mode: energy seperation between core/valence (default: -6.0 Ry)
-rkmax X -> in batch mode: RKMAX (default: 7.0, not changed)
-lvns L -> in batch mode: LVNS_max (default: 4)
-fermit X -> in batch mode: use TEMP with smearing by X Ry (default: TETRA)
-fermits X -> in batch mode: use TEMPS with smearing by X Ry (default: TETRA)
-mix X -> in batch mode: set mixing to X (default: 0.2, not changed)
-numk X -> in batch mode: use X k-points in full BZ (default: 1000)
-s PROGRAM -> start with PROGRAM ($next)
-e PROGRAM -> exit after PROGRAM ($stopafter)
</pre>
<div class="">Best</div>
<div class=""><br class="">
</div>
<div class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0); color:
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class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0); color:
rgb(0, 0, 0); letter-spacing: normal; text-align: start;
text-indent: 0px; text-transform: none; white-space:
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class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0); color:
rgb(0, 0, 0); letter-spacing: normal; text-align: start;
text-indent: 0px; text-transform: none; white-space:
normal; word-spacing: 0px; -webkit-text-stroke-width:
0px; text-decoration: none; word-wrap: break-word;
-webkit-nbsp-mode: space; line-break:
after-white-space;" class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0); color:
rgb(0, 0, 0); letter-spacing: normal; text-align:
start; text-indent: 0px; text-transform: none;
white-space: normal; word-spacing: 0px;
-webkit-text-stroke-width: 0px; text-decoration: none;
word-wrap: break-word; -webkit-nbsp-mode: space;
line-break: after-white-space;" class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0);
color: rgb(0, 0, 0); letter-spacing: normal;
text-align: start; text-indent: 0px; text-transform:
none; white-space: normal; word-spacing: 0px;
-webkit-text-stroke-width: 0px; text-decoration:
none; word-wrap: break-word; -webkit-nbsp-mode:
space; line-break: after-white-space;" class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0);
color: rgb(0, 0, 0); letter-spacing: normal;
text-align: start; text-indent: 0px;
text-transform: none; white-space: normal;
word-spacing: 0px; -webkit-text-stroke-width: 0px;
text-decoration: none; word-wrap: break-word;
-webkit-nbsp-mode: space; line-break:
after-white-space;" class="">
<div dir="auto" style="text-align: start;
text-indent: 0px; word-wrap: break-word;
-webkit-nbsp-mode: space; line-break:
after-white-space;" class="">
<div class="" style="caret-color: rgb(0, 0, 0);
color: rgb(0, 0, 0); letter-spacing: normal;
text-transform: none; white-space: normal;
word-spacing: 0px; text-decoration: none;
-webkit-text-stroke-width: 0px;"><span
class="" style="font-size: 16pt;
font-family: Mistral;">Pascal Boulet</span></div>
<div class="" style="caret-color: rgb(0, 0, 0);
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class="" face="Lucida Handwriting"><span
class="" style="font-size: 21px;">—</span></font></div>
<div class="" style="caret-color: rgb(0, 0, 0);
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word-spacing: 0px; text-decoration: none;
-webkit-text-stroke-width: 0px;"><em class=""
style="color: rgb(34, 187, 234);
font-family: verdana; font-size: 11px;
line-height: 22px;">Professor in
computational materials - DEPARTMENT OF
CHEMISTRY</em></div>
<div class="">
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0); color: rgb(0, 0, 0); letter-spacing:
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none; -webkit-text-stroke-width: 0px;
font-family: Tahoma, Verdana, Arial,
Helvetica, sans-serif; font-size: 15px;
line-height: 22px;"><span class=""
style="font-size: 11px; font-family:
verdana;">University of Aix-Marseille </span><span
class="" style="font-size: 11px;
font-family: verdana;">- Avenue Escadrille
Normandie Niemen - F-13013 Marseille -
FRANCE</span></div>
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line-height: 22px;"><span class=""
style="font-size: 11px; font-family:
verdana;">Tél: +33(0)4 13 55 18 10 - Fax :
+33(0)4 13 55 18 50</span></div>
<div class="" style="caret-color: rgb(0, 0,
0); color: rgb(0, 0, 0); letter-spacing:
normal; text-transform: none; white-space:
normal; word-spacing: 0px; text-decoration:
none; -webkit-text-stroke-width: 0px;"><font
class="" face="verdana"><span class=""
style="font-size: 12px; line-height:
22px;">Email : </span></font><font
class="" face="verdana" color="#22bbea"><span
style="font-size: 12px; line-height:
20px;" class=""><a
href="mailto:pascal.boulet@univ-amu.fr"
class="" moz-do-not-send="true">pascal.boulet@univ-amu.fr</a></span></font></div>
<div class="" style="font-size: 14px;"><br
class="">
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
<div>
<blockquote type="cite" class="">
<div class="">Le 28 juil. 2020 à 21:25, Ilias Miroslav, doc.
RNDr., PhD. <<a href="mailto:miroslav.ilias@umb.sk"
class="" moz-do-not-send="true">miroslav.ilias@umb.sk</a>>
a écrit :</div>
<br class="Apple-interchange-newline">
<div class="">
<div style="caret-color: rgb(0, 0, 0); font-style: normal;
font-variant-caps: normal; font-weight: normal;
letter-spacing: normal; text-align: start; text-indent:
0px; text-transform: none; white-space: normal;
word-spacing: 0px; -webkit-text-stroke-width: 0px;
text-decoration: none; font-family: Calibri, Arial,
Helvetica, sans-serif; font-size: 12pt;" class="">Hello,</div>
<div style="caret-color: rgb(0, 0, 0); font-style: normal;
font-variant-caps: normal; font-weight: normal;
letter-spacing: normal; text-align: start; text-indent:
0px; text-transform: none; white-space: normal;
word-spacing: 0px; -webkit-text-stroke-width: 0px;
text-decoration: none; font-family: Calibri, Arial,
Helvetica, sans-serif; font-size: 12pt;" class=""><br
class="">
</div>
<div style="caret-color: rgb(0, 0, 0); font-style: normal;
font-variant-caps: normal; font-weight: normal;
letter-spacing: normal; text-align: start; text-indent:
0px; text-transform: none; white-space: normal;
word-spacing: 0px; -webkit-text-stroke-width: 0px;
text-decoration: none; font-family: Calibri, Arial,
Helvetica, sans-serif; font-size: 12pt;" class="">I
appreciate the web interface for wien2k.</div>
<div style="caret-color: rgb(0, 0, 0); font-style: normal;
font-variant-caps: normal; font-weight: normal;
letter-spacing: normal; text-align: start; text-indent:
0px; text-transform: none; white-space: normal;
word-spacing: 0px; -webkit-text-stroke-width: 0px;
text-decoration: none; font-family: Calibri, Arial,
Helvetica, sans-serif; font-size: 12pt;" class=""><br
class="">
</div>
<div style="caret-color: rgb(0, 0, 0); font-style: normal;
font-variant-caps: normal; font-weight: normal;
letter-spacing: normal; text-align: start; text-indent:
0px; text-transform: none; white-space: normal;
word-spacing: 0px; -webkit-text-stroke-width: 0px;
text-decoration: none; font-family: Calibri, Arial,
Helvetica, sans-serif; font-size: 12pt;" class="">However,
I would like to use pure online commands, without
manually entering any data into web interface.</div>
<div style="caret-color: rgb(0, 0, 0); font-style: normal;
font-variant-caps: normal; font-weight: normal;
letter-spacing: normal; text-align: start; text-indent:
0px; text-transform: none; white-space: normal;
word-spacing: 0px; -webkit-text-stroke-width: 0px;
text-decoration: none; font-family: Calibri, Arial,
Helvetica, sans-serif; font-size: 12pt;" class=""><br
class="">
</div>
<div style="caret-color: rgb(0, 0, 0); font-style: normal;
font-variant-caps: normal; font-weight: normal;
letter-spacing: normal; text-align: start; text-indent:
0px; text-transform: none; white-space: normal;
word-spacing: 0px; -webkit-text-stroke-width: 0px;
text-decoration: none; font-family: Calibri, Arial,
Helvetica, sans-serif; font-size: 12pt;" class="">I
tried this sequence of commands below (extracted from
web interface with the TiC example), but without
success.<br class="">
</div>
<div style="caret-color: rgb(0, 0, 0); font-style: normal;
font-variant-caps: normal; font-weight: normal;
letter-spacing: normal; text-align: start; text-indent:
0px; text-transform: none; white-space: normal;
word-spacing: 0px; -webkit-text-stroke-width: 0px;
text-decoration: none; font-family: Calibri, Arial,
Helvetica, sans-serif; font-size: 12pt;" class=""><br
class="">
</div>
<div style="caret-color: rgb(0, 0, 0); font-style: normal;
font-variant-caps: normal; font-weight: normal;
letter-spacing: normal; text-align: start; text-indent:
0px; text-transform: none; white-space: normal;
word-spacing: 0px; -webkit-text-stroke-width: 0px;
text-decoration: none; font-family: Calibri, Arial,
Helvetica, sans-serif; font-size: 12pt;" class="">inp=TiC.struct
<div class=""> instgen_lapw < $inp</div>
<div class=""> x -d nn</div>
<div class=""> x sgroup</div>
<div class=""> x symmetry</div>
<div class=""> instgen_lapw -s -up</div>
<div class=""> #kgen 30 1</div>
<div class=""> x -d kgen</div>
<div class=""> dstart</div>
<div class=""> run_lapw -ec 0.0001 -NI</div>
<br class="">
Any help, please ?<br class="">
</div>
<div style="caret-color: rgb(0, 0, 0); font-style: normal;
font-variant-caps: normal; font-weight: normal;
letter-spacing: normal; text-align: start; text-indent:
0px; text-transform: none; white-space: normal;
word-spacing: 0px; -webkit-text-stroke-width: 0px;
text-decoration: none; font-family: Calibri, Arial,
Helvetica, sans-serif; font-size: 12pt;" class="">Miro<br
class="">
</div>
</div>
</blockquote>
</div>
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</blockquote>
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