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<p>It depends on what you need or want to do.</p>
<p>Refer to section "5.1.4 Job control for iteration (run_lapw or
runsp_lapw)" in the WIEN2k 18.2 usersguide on page 64 [
<a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf">http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf</a>
].</p>
<p>If you want to reset the calculation from the beginning, use
run[sp]_lapw without the -NI switch. It should show a message
telling you it is automatically removing the *.broyd.* files. The
"-i NUMBER" switch can be added to change the default maximum
number of iteration from that of 40.<br>
</p>
<p>If you want to continue the calculation, use "run[sp]_lapw -NI",
which keeps the *.broyd.* files.</p>
<p>If you need to continue the calculation from a specific program,
add the "-s PROGRAM" switch.</p>
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02833.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02833.html</a><br>
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06118.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06118.html</a><br>
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09879.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09879.html</a><br>
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06230.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06230.html</a><br>
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12648.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12648.html</a><br>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">On 11/11/2018 12:01 AM, Riyajul Islam
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAE+C44czhGQeUndPys0ijkycgjd17xsLj9wC4bgQvO=h9FUjuw@mail.gmail.com">
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<div dir="ltr">If SCF does not converge within 40 iterations,
should I restart the job by removing broyd files or should I
keep the broyd files and then start the job again?<br>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr">On Mon, 5 Nov 2018 at 16:14, Peter Blaha <<a
href="mailto:pblaha@theochem.tuwien.ac.at"
moz-do-not-send="true">pblaha@theochem.tuwien.ac.at</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">Usually
DFT+U calculations converge easier than GGA, since often they
<br>
lead to an insulator, while plain GGA still gives a metal.<br>
<br>
Without details one cannot help.<br>
I'd try:<br>
<br>
rm *.broy*<br>
runsp ....<br>
<br>
<br>
<br>
On 11/5/18 9:29 AM, Riyajul Islam wrote:<br>
> Dear Wien2k users,<br>
> I am working on MnFe2O4 cubic structure on wien version
17.1 with OS <br>
> centos7. I was running spin polarised calculations and
SCF was well <br>
> converged to 0.0001 Ry but SCF is not converging for
DFT+U calculations. <br>
> I have also tried by increasing to 80 iterations but it
did not work. So <br>
> what can I do to make it converge?<br>
> <br>
> Thanking you<br>
> -- <br>
> Riyajul Islam<br>
> Research Scholar<br>
> National Institute of Technology Nagaland<br>
> Chumukedima, Dimapur<br>
> Nagaland 797103, India<br>
> <br>
> <br>
> _______________________________________________<br>
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target="_blank" moz-do-not-send="true">Wien@zeus.theochem.tuwien.ac.at</a><br>
> <a
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> <br>
<br>
-- <br>
<br>
P.Blaha<br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060
Vienna<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
Email: <a href="mailto:blaha@theochem.tuwien.ac.at"
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</blockquote>
</div>
<br clear="all">
<br>
-- <br>
<div dir="ltr" class="gmail_signature"
data-smartmail="gmail_signature">
<div dir="ltr"><font color="#444444">Riyajul Islam</font>
<div><font color="#444444">Research Scholar</font></div>
<div><font color="#444444">National Institute of Technology
Nagaland<br>
</font></div>
<div>
<div><font face="arial, helvetica, sans-serif"
color="#444444">Chumukedima, Dimapur</font></div>
<div><font face="arial, helvetica, sans-serif"
color="#444444">Nagaland 797103, India</font></div>
</div>
</div>
</div>
</blockquote>
<br>
<blockquote type="cite"
cite="mid:CAE+C44czhGQeUndPys0ijkycgjd17xsLj9wC4bgQvO=h9FUjuw@mail.gmail.com"></blockquote>
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