<html>
<head>
<meta content="text/html; charset=windows-1252"
http-equiv="Content-Type">
</head>
<body bgcolor="#FFFFFF" text="#000000">
<div class="moz-cite-prefix">Where in the calculation did the stop
message (stop error?) occur? After orb like in the post at:<br>
<br>
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09135.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09135.html</a><br>
<br>
If you search the mailing list archive [
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/maillist.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/maillist.html</a>
], I think you will find that a majority of the users' problems
with +U calculations come from not adequately setting one or more
of the following parameters:<br>
<br>
natorb, number of 'iatom nlorb, lorb' lines, and number of 'U J'
lines in inorb<br>
'number of atoms for which density matrix is calculated' and
'index of 1st atom' in indm(c)<br>
<br>
On 8/3/2016 10:36 PM, Shakeel Khandy wrote:<br>
</div>
<blockquote
cite="mid:CAOq_QADDBSmgL2hq98WkkEzmNDF17uLgY8N64Zk81zrmc2wmSw@mail.gmail.com"
type="cite">
<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">xavier.rocquefelte@univ-rennes1.fr</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div bgcolor="#FFFFFF" text="#000000">
<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>
</div>
</div>
</div>
<blockquote type="cite">
<div>
<div class="h5">
<div dir="ltr">
<div><br clear="all">
</div>
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>
</div>
</div>
</blockquote>
</div>
</blockquote>
</div>
</div>
</div>
</blockquote>
</body>
</html>