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<p>To add a little to what Prof. Marks has said:</p>
<p>The -NI tells the WIEN2k program to continue an scf calculation
with existing broyd files.</p>
<p>Perhaps, you have read the following post about save_lapw
removing the broyd files:<br>
</p>
<p><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01814.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01814.html</a><br>
</p>
<p>From that, you should see why there would be no need for the -NI
flag in a run_* command just after a save_lapw.</p>
<p>Perhaps, you have read how -NI is useful if a run_* stops as it
is still converging but has hit the default 40 cycle limit or a
cluster performing the calculation has a scheduled power outage
coming up where the calculation won't finish in time and you need
to safely stop it using a .stop file so that it can be continued
later with the -NI:</p>
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13945.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13945.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>
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18171.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18171.html</a><br>
<p>Perhaps you have already read the WIEN2k usersguide [1] and posts
about the importance of save_lapw between run_* commands such as
between calculations without SO and with SO:</p>
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10350.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10350.html</a><br>
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05130.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05130.html</a><br>
<a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-April/012432.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-April/012432.html</a><br>
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02610.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02610.html</a><br>
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12643.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12643.html</a><br>
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12781.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12781.html</a>
<p>Posts that you might find to have very helpful information for SO
and orb:</p>
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02807.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02807.html</a><br>
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06449.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06449.html</a><br>
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17735.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17735.html</a><br>
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06561.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06561.html</a><br>
<p>If you have not read those and other related posts in the mailing
list archive [2], a suggestion would be to read them.<br>
</p>
[1]
<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><br>
[2] <a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/mailing_list/">http://susi.theochem.tuwien.ac.at/reg_user/mailing_list/</a><br>
<div class="moz-cite-prefix"><br>
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<div class="moz-cite-prefix">On 4/26/2020 5:38 AM, Laurence Marks
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CANkSMZB7JRXUo_fRMUytQ9-nbe0Q4Rcf1S7p_TUzorHTFWVL7w@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
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<div>Definitely not. The -NI tells the mixer it can continue the
same problem. However, when you add -orb, -so you have changed
your problem. </div>
<div dir="auto"><br>
</div>
<div dir="auto">This is different from running init_lapw again,
which you don't want to do -- you are using the converged
density from one phase as input to the next.<br>
<br>
<div data-smartmail="gmail_signature" dir="auto">_____<br>
Professor Laurence Marks<br>
"Research is to see what everybody else has seen, and to
think what nobody else has thought", Albert Szent-Gyorgi<br>
<a href="http://www.numis.northwestern.edu"
moz-do-not-send="true">www.numis.northwestern.edu</a></div>
<br>
<div class="gmail_quote" dir="auto">
<div dir="ltr" class="gmail_attr">On Sun, Apr 26, 2020,
05:07 Luc Fruchter <<a
href="mailto:luc.fruchter@u-psud.fr"
moz-do-not-send="true">luc.fruchter@u-psud.fr</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div text="#000000" bgcolor="#FFFFFF">
<pre style="margin:0em">># remember: the recommendation is to do this in steps in order to get
># more likely the groundstate for correlated compounds and usually you
># also want to see anyway what is the effect of SO and of U as compared
># to a plain PBE calculation
>runsp_lapw (-p)
>save_lapw PBE_no_so
>runsp_lapw -so (-p)
>save_lapw PBE_so
>runsp_lapw -orb -so (-p)
>save_lapw PBE_U_so</pre>
<br>
<br>
If one should process ORB and SO by steps to help
converge to the groundstate, then shouldn't one run the
successive runsp_lapw with -NI option, in order to
initialize with the previous output ?<br>
</div>
</blockquote>
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</div>
</blockquote>
<blockquote type="cite"
cite="mid:CANkSMZB7JRXUo_fRMUytQ9-nbe0Q4Rcf1S7p_TUzorHTFWVL7w@mail.gmail.com"></blockquote>
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