I don't know why you get
Error in Parallel LAPWSO
when doing a SEQUENTIAL run ?
Look into your scf-run (case.dayfile or :log file). You will se that you
were running lapw2 with -dn -so
No, we do not calculate the total angular momentum, you would have to
construct this yourself from the output of lapwdm or qtl-programs.
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.
On 11/20/2014 09:07 AM, huimei liu wrote:
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?
2014-11-20 15:58 GMT+08:00 Peter Blaha <pbl...@theochem.tuwien.ac.at
<mailto:pbl...@theochem.tuwien.ac.at>>:
Then you get the up component.
and after
x lapw2 -so -dn -alm
you get the dn component.
On 11/20/2014 08:14 AM, huimei liu wrote:
It has well-defined up and dn component, the problem is how can
I get
the exact value of up and dn component individually after
running run of
x lapw2 -so -up -alm. Thank you very much!
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