<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1">
<style type="text/css" style="display:none;"><!-- P {margin-top:0;margin-bottom:0;} --></style>
</head>
<body dir="ltr">
<div id="divtagdefaultwrapper" style="font-size:12pt;color:#000000;font-family:Calibri,Arial,Helvetica,sans-serif;" dir="ltr">
<div id="divtagdefaultwrapper" style="font-size:12pt;color:#000000;font-family:Calibri,Arial,Helvetica,sans-serif;" dir="ltr">
<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>
<p></p>
<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>
<p></p>
</div>
<hr style="display:inline-block;width:98%" tabindex="-1">
<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>
<div> </div>
</div>
<div>
<meta content="text/html; charset=UTF-8">
<style type="text/css" style="">
<!--
p
{margin-top:0;
margin-bottom:0}
-->
</style>
<div dir="ltr">
<div id="x_divtagdefaultwrapper" dir="ltr" style="font-size:12pt; color:#000000; font-family:Calibri,Arial,Helvetica,sans-serif">
<p>Thank you very much</p>
<p><br>
</p>
<p>Pablo<br>
</p>
</div>
<hr tabindex="-1" style="display:inline-block; width:98%">
<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>
<div> </div>
</div>
</div>
<font size="2"><span style="font-size:10pt;">
<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>
<br>
_______________________________________________<br>
Wien mailing list<br>
Wien@zeus.theochem.tuwien.ac.at<br>
<a previewremoved="true" id="LPlnk327936" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>
<div style="margin-bottom: 20px; overflow: auto; width: 100%; text-indent: 0px;" id="LPBorder_GT_14818290682750.22543535310840457">
<table style="width: 90%; background-color: rgb(255, 255, 255); position: relative; overflow: auto; padding-top: 20px; padding-bottom: 20px; margin-top: 20px; border-top: 1px dotted rgb(200, 200, 200); border-bottom: 1px dotted rgb(200, 200, 200);" id="LPContainer_14818290682730.20889633658611295" cellspacing="0">
<tbody>
<tr style="border-spacing: 0px;" valign="top">
<td colspan="2" style="vertical-align: top; position: relative; padding: 0px; display: table-cell;" id="TextCell_14818290682740.8209094335270134">
<div id="LPRemovePreviewContainer_14818290682740.12417824930199872"></div>
<div style="top: 0px; color: rgb(0, 120, 215); font-weight: 400; font-size: 21px; font-family: "wf_segoe-ui_light","Segoe UI Light","Segoe WP Light","Segoe UI","Segoe WP",Tahoma,Arial,sans-serif; line-height: 21px;" id="LPTitle_14818290682740.8628605433676897">
<a target="_blank" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" style="text-decoration: none;" id="LPUrlAnchor_14818290682740.8916804745736719">Wien -- A Mailing list for WIEN2k users</a></div>
<div style="margin: 10px 0px 16px; color: rgb(102, 102, 102); font-weight: 400; font-family: "wf_segoe-ui_normal","Segoe UI","Segoe WP",Tahoma,Arial,sans-serif; font-size: 14px; line-height: 14px;" id="LPMetadata_14818290682740.9379483534474935">
zeus.theochem.tuwien.ac.at</div>
<div style="display: block; color: rgb(102, 102, 102); font-weight: 400; font-family: "wf_segoe-ui_normal","Segoe UI","Segoe WP",Tahoma,Arial,sans-serif; font-size: 14px; line-height: 20px; max-height: 100px; overflow: hidden;" id="LPDescription_14818290682750.10275044534310196">
A Mailing list for WIEN2k users. Please post questions, suggestions or comments about WIEN2k ONLY in this list. Please follow the following "Nettiquette" (depending ...</div>
</td>
</tr>
</tbody>
</table>
</div>
<br>
SEARCH the MAILING-LIST at: <a previewremoved="true" id="LPlnk857836" 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>
<div style="margin-bottom: 20px; overflow: auto; width: 100%; text-indent: 0px;" id="LPBorder_GT_14818290684160.46912382077723613">
<table style="width: 90%; background-color: rgb(255, 255, 255); position: relative; overflow: auto; padding-top: 20px; padding-bottom: 20px; margin-top: 20px; border-top: 1px dotted rgb(200, 200, 200); border-bottom: 1px dotted rgb(200, 200, 200);" id="LPContainer_14818290684140.8498360461537713" cellspacing="0">
<tbody>
<tr style="border-spacing: 0px;" valign="top">
<td colspan="2" style="vertical-align: top; position: relative; padding: 0px; display: table-cell;" id="TextCell_14818290684140.44147577306164654">
<div id="LPRemovePreviewContainer_14818290684140.5244525049273594"></div>
<div style="top: 0px; color: rgb(0, 120, 215); font-weight: 400; font-size: 21px; font-family: "wf_segoe-ui_light","Segoe UI Light","Segoe WP Light","Segoe UI","Segoe WP",Tahoma,Arial,sans-serif; line-height: 21px;" id="LPTitle_14818290684150.031983459311285434">
<a target="_blank" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" style="text-decoration: none;" id="LPUrlAnchor_14818290684150.9579383000023545">Messages by Thread - The Mail Archive</a></div>
<div style="margin: 10px 0px 16px; color: rgb(102, 102, 102); font-weight: 400; font-family: "wf_segoe-ui_normal","Segoe UI","Segoe WP",Tahoma,Arial,sans-serif; font-size: 14px; line-height: 14px;" id="LPMetadata_14818290684150.23596005959479138">
www.mail-archive.com</div>
<div style="display: block; color: rgb(102, 102, 102); font-weight: 400; font-family: "wf_segoe-ui_normal","Segoe UI","Segoe WP",Tahoma,Arial,sans-serif; font-size: 14px; line-height: 20px; max-height: 100px; overflow: hidden;" id="LPDescription_14818290684160.9141247630575703">
Messages by Thread [Wien] No convergence during Volume Optimization Abderrahmane Reggad. Re: [Wien] No convergence during Volume Optimization pieper</div>
</td>
</tr>
</tbody>
</table>
</div>
<br>
</div>
</span></font></div>
</div>
</body>
</html>