<div dir="ltr">Thank you very very much!!!!!!!!!!!!!!!!! It really helps a lot!!!<br></div><div class="gmail_extra"><br><div class="gmail_quote">2014-11-20 16:14 GMT+08:00 Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">I don't know why you get<br>
<br>
Error in Parallel LAPWSO<br>
when doing a SEQUENTIAL run ?<br>
<br>
Look into your scf-run (case.dayfile or :log file). You will se that you were running lapw2 with -dn -so<br>
<br>
No, we do not calculate the total angular momentum, you would have to construct this yourself from the output of lapwdm or qtl-programs.<br>
<br>
Even if spin is not a good quantum number (also s,p,d,.. are not good quantum numbers anymore) you can project out this part.<span class=""><br>
<br>
On 11/20/2014 09:07 AM, huimei liu wrote:<br>
</span><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span class="">
However I keep getting this error information<br>
"** Error in Parallel LAPWSO" when performing x lapw2 -so -dn -alm.<br>
But x lapw2 -so -up -alm went al fine. So I keep wondering when +SO, the<br>
basis wavefuction is a mixture of up and down compoent, and -up<br>
simulation meaning the calculation of total angular momentum J?<br>
<br>
2014-11-20 15:58 GMT+08:00 Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a><br></span>
<mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.<u></u>tuwien.ac.at</a>>>:<span class=""><br>
<br>
Then you get the up component.<br>
and after<br>
x lapw2 -so -dn -alm<br>
you get the dn component.<br>
<br>
On 11/20/2014 08:14 AM, huimei liu wrote:<br>
<br>
<br>
It has well-defined up and dn component, the problem is how can<br>
I get<br>
the exact value of up and dn component individually after<br>
running run of<br>
x lapw2 -so -up -alm. Thank you very much!<br>
<br>
<br>
<br></span>
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