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Do you have an inversion center in your space group? <br>
If yes, you should use a case.indmc file and not case.indm. <br>
Cheers<br>
Xavier<br>
<br>
<br>
<div class="moz-cite-prefix">Le 04/08/2016 à 06:36, Shakeel Khandy a
écrit :<br>
</div>
<blockquote
cite="mid:CAOq_QADDBSmgL2hq98WkkEzmNDF17uLgY8N64Zk81zrmc2wmSw@mail.gmail.com"
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<div dir="ltr">Dear <span style="font-size:12.8000001907349px">Xavier</span>
<div><span style="font-size:12.8000001907349px"><br>
</span></div>
<div><span style="font-size:12.8000001907349px">I tried as you
suggested, but only case.inorb got created and next it
showed again the same message. Then i manually created the
case.indm file, the scf runs only a single cycle .
Thereafter showing a Stop message</span></div>
<div><br>
</div>
<div><br>
</div>
<div><span style="font-size:12.8000001907349px">Thanks </span></div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Tue, Aug 2, 2016 at 1:45 PM,
Xavier Rocquefelte <span dir="ltr"><<a
moz-do-not-send="true"
href="mailto:xavier.rocquefelte@univ-rennes1.fr"
target="_blank"><a class="moz-txt-link-abbreviated" href="mailto:xavier.rocquefelte@univ-rennes1.fr">xavier.rocquefelte@univ-rennes1.fr</a></a>></span>
wrote:<br>
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<p>Dear Shakeel</p>
<p>You must create two files when initializing a GGA+U
(or LDA+U) calculation, i.e. case.inorb and case.indm
(or case.indmc if no inversion center in the space
group). <br>
</p>
<p>Normally when you start such a calculation from the
w2web interface, the interface open a template file to
allow you to create properly the case.indm file. <br>
</p>
<p>How did you proceed? Look at the userguide and the
manual of Pawel Novak in the website. You will find
more information. <br>
</p>
<p>Cheers</p>
<p>Xavier<br>
</p>
<div>
<div class="h5"> <br>
<div>Le 02/08/2016 à 09:27, Shakeel Khandy a écrit :<br>
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Dear Users,<br>
<br>
<br>
<div>I have tried to run the GGA+U on FeVTiAl,
After running a normal GGA cycle i initialised
for GG+ U, But it showed an error message as<br>
Can't read file FeVTiAl_u.indmc. <br>
<br>
</div>
<div>Only <b>FeVTiAl.inorb</b> file is created
and then .indm is missing<br>
<br>
</div>
<div>Please help me to sort out this<br>
<br>
</div>
<div>With Kind Regards<br>
</div>
<div>Shakeel<br>
</div>
</div>
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