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<body class='hmmessage'><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="stopSpelling">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 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> ]:<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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