Yes I did save lapw<div>Use initso</div><div>Wien2k 14.2 </div><div><br><br>On Thursday, 14 January 2016, Gavin Abo <<a href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a>> 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">
<div>Did you do a save_lapw between your
steps 1 and 2 [
<a href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11363.html" target="_blank">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11363.html</a>
]?<br>
<br>
Step 2, you prepared all your files manually? There is script
initso_lapw that you can use for that [
<a href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10625.html" target="_blank">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10625.html</a>
].<br>
<br>
Are you using WIEN2k 14.2 with the clmchange patch [
<a href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12595.html" target="_blank">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12595.html</a>
]?<br>
<br>
You checked the error and scf files according to the FAQ and made
sure that you do not have any QTL-B warnings or ghostbands [
<a href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06051.html" target="_blank">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06051.html</a>
,
<a href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg13577.html" target="_blank">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg13577.html</a>
]?<br>
<br>
On 1/14/2016 12:43 AM, Muhammad Sajjad wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">What I did is
<div>1. run simple scf (spin polarized)</div>
<div>2. prepared inputs for SOC and U. </div>
<div>3. runsp_lapw -so -orb -cc 0.0001 -ec 0.0001 </div>
<div>The required files are attached herewith. </div>
<div>In structure I have Te3BiPr</div>
<div><br>
</div>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Thu, Jan 14, 2016 at 11:38 AM,
Lyudmila Dobysheva <span dir="ltr"><<a href="javascript:_e(%7B%7D,'cvml','lyuka17@mail.ru');" target="_blank"></a><a href="javascript:_e(%7B%7D,'cvml','lyuka17@mail.ru');" target="_blank">lyuka17@mail.ru</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">The
program came to a wrong way. Why? Nobody can guess without
information. Start from sending files case.inorb, indm,
struct; maybe some other files also have to be sent...<br>
Did you used soc in "SImple scf" that runs well? If not -
send case.inso.<br>
<br>
Best wishes<br>
Lyudmila Dobysheva
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<br>
14.01.2016 00:51, Muhammad Sajjad wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
HOw to solve the issue of appearing QTLB erro in soc+U
calculation?<br>
SImple scf runs well but this appear in soc+U in cycle 2
as:<br>
hup: Command not found.<br>
LAPW0 END<br>
LAPW1 END<br>
LAPW1 END<br>
LAPWSO END<br>
LAPW2 END<br>
LAPW2 END<br>
LAPWDM END<br>
CORE END<br>
CORE END<br>
MIXER END<br>
in cycle 2 ETEST: 7.1529263500000000 CTEST:
7.6432934<br>
hup: Command not found.<br>
LAPW0 END<br>
ORB END<br>
ORB END<br>
LAPW1 END<br>
LAPW1 END<br>
LAPWSO END<br>
L2main - QTL-B Error<br>
</blockquote>
</span>
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</blockquote>
</div>
<br>
<br clear="all">
<div><br>
</div>
-- <br>
<div>
<div dir="ltr">
<div>Kind Regards</div>
<div>Muhammad Sajjad </div>
<div>Post Doctoral Fellow</div>
<div>KAUST, KSA.</div>
</div>
</div>
</div>
</blockquote>
</div>
</blockquote></div><br><br>-- <br><div dir="ltr"><div>Kind Regards</div><div>Muhammad Sajjad </div><div>Post Doctoral Fellow</div><div>KAUST, KSA.</div></div><br>