<div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">Rather than removing the Broyden files, an alternative is to inject a Pratt step. To do this, look at the values of the GREED (i.e. grep :MIX case.scf) and chose a moderately small number, e.g. 0.025. Then do "echo 0.025 > .pratt". This injects a single step without losing the memory.</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">For reference, a reason why convergence can be poor is because the steps that have been taken are either too large or too small for good Simplex gradients. Injecting a single step along the residue direction is a gentler approach than removing the history completely.</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Nov 18, 2019 at 2:15 PM Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">I don't know from where you have this recipe, but it does not work. From <br>
a non-spinpolarized calc. you cannot go to a spin-polarized solution.<br>
<br>
For difficult spin-polarized calculations you may need more than the 40 <br>
default iterations. Continue and specify more iterations (-i 80 or more).<br>
<br>
Sometimes, if the mixer really gets confused, it might be necessary to <br>
trick it. If the solutions oscillate, do 1-2 PRATT cycles (rm *.broy*) <br>
or try MSEC3 instead of MSR1.<br>
<br>
Most of the time, a better k-mesh (more points) and/or Temperature <br>
broadening (TEMP/S with max 0.010) may help. But don't forget at the end <br>
to reduce the broadening again (0.002 ~ Room temperature)<br>
<br>
If you want to "help" mixer to reach convergence in a really difficult <br>
situation (and come out of a unclear situation) you could use the FSM <br>
method.  Suppose you do a supercell of 200 Fe atoms (this would probably <br>
be a "difficult" system), you can estimate the total spin as 200*2.2 and <br>
do a    runfsm -m 440.<br>
<br>
<br>
Am 18.11.2019 um 18:02 schrieb Abderrahmane Reggad:<br>
> Hello wien users<br>
> <br>
> When we encounter a problem of converge in a spin polarized calculation <br>
> there is a solution which states that we do a non spin polarized <br>
> calculation which is known with its faster convergence and using the new <br>
> densities as starting densities for a new spin polarized calculation.<br>
> <br>
> My question is how to do that ?<br>
> <br>
> Best regards<br>
> <br>
> -- <br>
> Dr. Abderrahmane Reggad<br>
> Engineering Physics Laboratory<br>
> Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, <br>
> Algeria<br>
> Tel: +213(0)561861963 - Algeria<br>
> <br>
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-- <br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr">Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu/" target="_blank">www.numis.northwestern.edu</a><div>Corrosion in 4D: <a href="http://www.numis.northwestern.edu/MURI" target="_blank">www.numis.northwestern.edu/MURI</a><br>Co-Editor, Acta Cryst A<br>"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>Albert Szent-Gyorgi</div></div></div>