[Wien] Fwd:

[huimei liu]

Thank you very very much!!!!!!!!!!!!!!!!! It really helps a lot!!!

2014-11-20 16:14 GMT+08:00 Peter Blaha <pblaha at theochem.tuwien.ac.at>:

> 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
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> --
>
>                                       P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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