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<small>Dear Zhiyong Zhang,<br>
<br>
You can use '-j' option of min_lapw script (min_lapw -h <span
class="moz-smiley-s1"><span> :-) </span></span>). It will allow
you to specify any runsp_lapw options you want. In your case it
will be:</small><br>
<b><tt> min_lapw -j "runsp_lapw -p -i 160 -ec 0.0001 -cc 0.0001
-in1ef -so -I"</tt></b><br>
<small>I usually use this way and don't have any problem. I hope
that will help you.<br>
<br>
Best regards,<br>
Maxim Rakitin<br>
<br>
03.10.2010 11:17, Zhiyong Zhang пишет:</small>
<blockquote
cite="mid:708303977.230537.1286083044587.JavaMail.root@zm04.stanford.edu"
type="cite">
<pre wrap="">Dear All,
I have a few questions about geometry optimization. Is it possible to do geometry optimization with spin-orbit interaction? If so how do I set it up? I tried the following:
min_lapw -p -I -sp -i 160 -ec 0.0001 -cc 0.0001 -in1ef
But it didn't work. I would like to do a geometry optimization with the following scf options:
runsp_lapw -p -i 160 -ec 0.0001 -cc 0.0001 -in1ef -so -I
I can only make the optimization working with the following options though
min_lapw -p -I -sp -i 160
It seems like that I can't (1) specify the s.o. option for geometry optimizations and (2) set the convergence criteria for energy and charge other than the default for geometry optimization.
Thanks a lot for any help!
Zhiyong
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</pre>
</blockquote>
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