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<div>In the initialization;<br>
-----------------<br>
This is in general the recommended way of initialization (<b>except for antiferromagnets, supercells and slabs</b>).
<br>
<b>Specify RKMAX and K-mesh, adopted to your problem</b>.</div>
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<p><b><span style="font-size: 14pt;">adopted</span></b><span style="font-size: 14pt;"> =>
</span><b><span style="font-size: 14pt;">ad</span><span style="font-size: 14pt;">a</span><span style="font-size: 14pt;">pted</span></b><br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>De:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> en nombre de delamora <delamora@unam.mx><br>
<b>Enviado:</b> jueves, 15 de diciembre de 2016 01:29:56 p. m.<br>
<b>Para:</b> wien@zeus.theochem.tuwien.ac.at<br>
<b>Asunto:</b> Re: [Wien] WIEN2k_16</font>
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It is me again,<br>
in the initialization instead of having the steps in BOLD<br>
-------------<br>
<b><span style="font-family:Calibri,Arial,Helvetica,sans-serif">next is setrmt</span><span style="font-family:Calibri,Arial,Helvetica,sans-serif"><br>
next is nn</span></b><span style="font-family:Calibri,Arial,Helvetica,sans-serif"><br>
</span><span style="font-family:Calibri,Arial,Helvetica,sans-serif"><br>
It has this structure;<br>
----------<br>
[1m next is setrmt (B[m </span><span style="font-family:Calibri,Arial,Helvetica,sans-serif"></span><span style="font-family:Calibri,Arial,Helvetica,sans-serif"><br>
[1m next is nn (B[m</span><span style="font-family:Calibri,Arial,Helvetica,sans-serif"><br>
</span><br>
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<p><span style="font-family:Calibri,Arial,Helvetica,sans-serif">Now I was able to compile and run WIEN2k-16.1</span></p>
<p><span style="font-family:Calibri,Arial,Helvetica,sans-serif">But I found in the initialize calculation that it starts with;</span></p>
<p><span style="font-family:Calibri,Arial,Helvetica,sans-serif">--------------</span><br>
<span style="font-family:Calibri,Arial,Helvetica,sans-serif"></span></p>
<span style="font-family:Calibri,Arial,Helvetica,sans-serif"></span>
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<span style="font-family:Calibri,Arial,Helvetica,sans-serif"></span><span style="font-family:Calibri,Arial,Helvetica,sans-serif">[1m next is setrmt (B[m
</span><span style="font-family:Calibri,Arial,Helvetica,sans-serif"></span><span style="font-family:Calibri,Arial,Helvetica,sans-serif"><br>
[1m next is nn (B[m</span><span style="font-family:Calibri,Arial,Helvetica,sans-serif"><br>
specify nn-bondlength factor<br>
---------------<br>
<br>
</span><span style="font-family:Calibri,Arial,Helvetica,sans-serif"></span><span style="font-family:Calibri,Arial,Helvetica,sans-serif">and it finishes with;</span><br>
<span style="font-family:Calibri,Arial,Helvetica,sans-serif"></span><span style="font-family:Calibri,Arial,Helvetica,sans-serif">----------------</span><span style="font-family:Calibri,Arial,Helvetica,sans-serif"><br>
-----> new Na-2.in0 generated</span><span style="font-family:Calibri,Arial,Helvetica,sans-serif"><br>
[1m init_lapw finished ok (B[m</span><br>
<span style="font-family:Calibri,Arial,Helvetica,sans-serif"></span><span style="font-family:Calibri,Arial,Helvetica,sans-serif"></span><span style="font-family:Calibri,Arial,Helvetica,sans-serif">-------------</span><br>
<span style="font-family:Calibri,Arial,Helvetica,sans-serif"></span>
<pre><span style="font-family:Calibri,Arial,Helvetica,sans-serif">this seems strange, but does not give a problem<br><br>Pablo</span></pre>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>De:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> en nombre de delamora <delamora@unam.mx><br>
<b>Enviado:</b> jueves, 15 de diciembre de 2016 12:28:36 p. m.<br>
<b>Para:</b> wien@zeus.theochem.tuwien.ac.at<br>
<b>Asunto:</b> Re: [Wien] WIEN2k_16</font>
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<p>Thank you very much</p>
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<p>Pablo<br>
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<div id="x_divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>De:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> en nombre de Martin Kroeker <martin@ruby.chemie.uni-freiburg.de><br>
<b>Enviado:</b> jueves, 15 de diciembre de 2016 01:58:58 a. m.<br>
<b>Para:</b> wien@zeus.theochem.tuwien.ac.at<br>
<b>Asunto:</b> [Wien] WIEN2k_16</font>
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<div class="PlainText">> cut: los campos y posiciones se numeran a partir de 1<br>
This was discussed here barely two days ago - see messages titled<br>
"Wien2k 15 siteconfig_lapw error" (and get the corrected<br>
siteconfig_lapw script from the download page)<br>
-- <br>
Dr. Martin Kroeker martin@ruby.chemie.uni-freiburg.de<br>
c/o Prof.Dr. Caroline Roehr<br>
Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg<br>
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