<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;background-color:#FFFFFF;font-family:Calibri,Arial,Helvetica,sans-serif;">
<p>As I said, if you run</p>
<p><span> </span>initso</p>
<p>the program will set up the <br>
</p>
<p><span> </span><>.inso</p>
<p>file</p>
<p>If you want to understand the parameters in the file then the usersguide in page 139 you will see the different parameters explained.<br>
</p>
<br>
<div style="color: rgb(0, 0, 0);">
<hr tabindex="-1" style="display:inline-block; width:98%">
<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>De:</b> wien-bounces@zeus.theochem.tuwien.ac.at <wien-bounces@zeus.theochem.tuwien.ac.at> en nombre de Tarek Hammad <hammad_tarek@hotmail.com><br>
<b>Enviado:</b> domingo, 27 de diciembre de 2015 12:23 p. m.<br>
<b>Para:</b> A Mailing list for WIEN2k users<br>
<b>Asunto:</b> Re: [Wien] case.inso</font>
<div> </div>
</div>
<div>
<div dir="ltr">I mean I need to very understand the parameters of case.inso. <br>
<br>
<div>
<hr id="stopSpelling">
From: delamora@unam.mx<br>
To: wien@zeus.theochem.tuwien.ac.at<br>
Date: Sun, 27 Dec 2015 13:57:00 +0000<br>
Subject: Re: [Wien] case.inso<br>
<br>
<div id="ecxdivtagdefaultwrapper" style="font-size:12pt; color:#000000; background-color:#FFFFFF; font-family:Calibri,Arial,Helvetica,sans-serif">
With "initso" the WIEN2k will construct it, also you can use the case.inso from the templates directory<br>
<br>
.../WIEN2k-14.2/SRC_templates/case.inso<br>
<br>
<br>
<span> </span><span> </span>Pablo<br>
<br>
<br>
<div style="color:rgb(0,0,0)">
<hr tabindex="-1" style="display:inline-block; width:98%">
<div id="ecxdivRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>De:</b> wien-bounces@zeus.theochem.tuwien.ac.at <wien-bounces@zeus.theochem.tuwien.ac.at> en nombre de Tarek Hammad <hammad_tarek@hotmail.com><br>
<b>Enviado:</b> domingo, 27 de diciembre de 2015 07:42 a. m.<br>
<b>Para:</b> A Mailing list for WIEN2k users<br>
<b>Asunto:</b> [Wien] case.inso</font>
<div> </div>
</div>
<div>
<div dir="ltr">Dear colleagues<br>
Please, do you have example of how to construct case.inso file in details, it would be better with magnetic compound.<br>
Thanks a lot.<br>
<br>
<div>
<hr id="ecxstopSpelling">
To: wien@zeus.theochem.tuwien.ac.at<br>
From: gsabo@crimson.ua.edu<br>
Date: Sat, 26 Dec 2015 23:51:14 -0700<br>
Subject: Re: [Wien] In1.file<br>
<br>
<div class="ecxmoz-cite-prefix">From K. Schwarz's presentation titled "From APW to LAPW to (L)APW+lo" [
<a id="LPlnk540296" class="ecxmoz-txt-link-freetext" href="http://www.wien2k.at/events/ws2006/ws06-schwarz.pdf" target="_blank">
http://www.wien2k.at/events/ws2006/ws06-schwarz.pdf</a> ]:
<div style="margin-bottom: 20px; overflow: auto; width: 100%;" id="LPBorder_GT_14512633248520.43207966164756717">
<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_14512633248490.2824518099108835" 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_14512633248500.07933829693503269">
<div id="LPRemovePreviewContainer_14512633248500.007803242902848173"></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_14512633248500.7275166849131552">
<a target="_blank" href="http://www.wien2k.at/events/ws2006/ws06-schwarz.pdf" style="text-decoration: none;" id="LPUrlAnchor_14512633248510.13319941702796279">From APW to LAPW to (L)APW+lo - WIEN2k</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_14512633248510.01703441755842361">
www.wien2k.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_14512633248520.7175555596087598">
>From APW to LAPW to (L)APW+lo Karlheinz Schwarz Institute for Material Chemistry TU Wien Vienna University of Technology</div>
</td>
</tr>
</tbody>
</table>
</div>
<div id="ecxLPBorder_GT_14512243860220.8364937985997971" style="overflow:auto; width:100%">
<table id="ecxLPContainer_14512243860190.03453024171628749" style="width:90%; background-color:rgb(255,255,255); overflow:auto; padding-top:20px; padding-bottom:20px; border-top:1px dotted rgb(200,200,200); border-bottom:1px dotted rgb(200,200,200)" cellspacing="0">
<tbody>
<tr style="border-spacing:0px" valign="top">
<td colspan="2" id="ecxTextCell_14512243860200.652049659206699" style="vertical-align:top; padding:0px; display:table-cell">
<div id="ecxLPRemovePreviewContainer_14512243860200.6911957076860202"></div>
<div id="ecxLPTitle_14512243860200.8546197506681656" 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">
<a target="_blank" href="http://www.wien2k.at/events/ws2006/ws06-schwarz.pdf" id="ecxLPUrlAnchor_14512243860210.4550558868104001" style="text-decoration:none">From APW to LAPW to (L)APW+lo - WIEN2k</a></div>
<div id="ecxLPMetadata_14512243860210.20789327260406654" style="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">
www.wien2k.at</div>
<div id="ecxLPDescription_14512243860220.26770876541499067" 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">
>From APW to LAPW to (L)APW+lo Karlheinz Schwarz Institute for Material Chemistry TU Wien Vienna University of Technology</div>
</td>
</tr>
</tbody>
</table>
</div>
<br>
<br>
* use APW+lo for states, which are difficult to converge:<br>
(f or d-states, atoms with small spheres)<br>
* use LAPW+LO for all other atoms and angular momenta<br>
<br>
On 12/26/2015 10:21 AM, Tarek Hammad wrote:<br>
</div>
<blockquote>
<div dir="ltr">Dear all<br>
For the final column in in case.in1, when should we use a state LAPW (‘0’) and when should we use an APW+lo (‘1’)???.<br>
Thanks a lot.<br>
Tarek Hammad.<br>
</div>
</blockquote>
<br>
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</div>
</div>
</div>
</div>
</div>
<br>
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</div>
</div>
</div>
</div>
</div>
</body>
</html>