<div dir="ltr">However I keep getting this error information "**  Error in Parallel LAPWSO"  when performing x lapw2 -so -dn -alm. But x lapw2 -so -up -alm went al fine. So I keep wondering when +SO, the basis wavefuction is a mixture of up and down compoent, and -up simulation meaning the calculation of total angular  momentum J?<br></div><div class="gmail_extra"><br><div class="gmail_quote">2014-11-20 15:58 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">Then you get the up component.<br>
and after<br>
x lapw2 -so -dn -alm<br>
you get the dn component.<div><div class="h5"><br>
On 11/20/2014 08:14 AM, huimei liu wrote:<br>
</div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5">
<br>
It has well-defined up and dn component, the problem is how can I get<br>
the exact value of up and dn component individually after running run of<br>
x lapw2 -so -up -alm. Thank you very much!<br>
<br>
<br>
<br></div></div>
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                                      P.Blaha<br>
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
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