[Wien] Fwd:

[huimei liu]

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>:

> 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
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