[Wien] Fwd:

[Peter Blaha]

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 <pblaha at theochem.tuwien.ac.at
> <mailto:pblaha at 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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>     --
>
>                                            P.Blaha
>     ------------------------------__------------------------------__--------------
>     Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>     Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
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