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<body class='hmmessage'><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>
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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>
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<div id="ecxdivRplyFwdMsg" dir="ltr"><font style="font-size:11pt;" color="#000000" face="Calibri, sans-serif"><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>
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<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>
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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="ecxLPlnk42531" 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> ]:
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<a target="_blank" href="http://www.wien2k.at/events/ws2006/ws06-schwarz.pdf" style="text-decoration:none;" id="ecxLPUrlAnchor_14512243860210.4550558868104001">From APW to LAPW to (L)APW+lo - WIEN2k</a></div>
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www.wien2k.at</div>
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>From APW to LAPW to (L)APW+lo Karlheinz Schwarz Institute for Material Chemistry TU Wien Vienna University of Technology</div>
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<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>
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<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>
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<br>
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