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<div class="moz-cite-prefix">There is also information explained in
the notes and presentations on the Textbooks page of the WIEN2k
website like Dr. Novak's "Notes about spin-orbit" [
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12781.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12781.html</a>
].<br>
<br>
On 12/27/2015 5:44 PM, delamora wrote:<br>
</div>
<blockquote
cite="mid:CY1PR0601MB13924DBAC4E0F49478EC8F0CCBFB0@CY1PR0601MB1392.namprd06.prod.outlook.com"
type="cite">
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<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"
color="#000000" face="Calibri, sans-serif"><b>De:</b>
<a class="moz-txt-link-abbreviated" href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a>
<a class="moz-txt-link-rfc2396E" href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at"><wien-bounces@zeus.theochem.tuwien.ac.at></a> en nombre
de Tarek Hammad <a class="moz-txt-link-rfc2396E" href="mailto:hammad_tarek@hotmail.com"><hammad_tarek@hotmail.com></a><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: <a class="moz-txt-link-abbreviated" href="mailto:delamora@unam.mx">delamora@unam.mx</a><br>
To: <a class="moz-txt-link-abbreviated" href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a><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" color="#000000"
face="Calibri, sans-serif"><b>De:</b>
<a class="moz-txt-link-abbreviated" href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a>
<a class="moz-txt-link-rfc2396E" href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at"><wien-bounces@zeus.theochem.tuwien.ac.at></a>
en nombre de Tarek Hammad
<a class="moz-txt-link-rfc2396E" href="mailto:hammad_tarek@hotmail.com"><hammad_tarek@hotmail.com></a><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: <a class="moz-txt-link-abbreviated" href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a><br>
From: <a class="moz-txt-link-abbreviated" href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a><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 moz-do-not-send="true" 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 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 moz-do-not-send="true"
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">
<a class="moz-txt-link-abbreviated" href="http://www.wien2k.at">www.wien2k.at</a></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;
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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="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 moz-do-not-send="true"
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">
<a class="moz-txt-link-abbreviated" href="http://www.wien2k.at">www.wien2k.at</a></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>
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