[QE-users] Expectation values of total angular momentum in SOC case

[Thomas Brumme]

Dear Paolo,

I will test this on one system with US and PAW and then I will see if 
this might be a problem...
The 1/2 I got for the other system in which I used US - so the US and 
PAW cases I have are from different systems...

Thanks

Thomas

On 1/23/20 5:10 PM, Paolo Giannozzi wrote:
> On Thu, Jan 23, 2020 at 5:00 PM Thomas Brumme 
> <thomas.brumme at uni-leipzig.de <mailto:thomas.brumme at uni-leipzig.de>> 
> wrote:
>
>     Or is there something missing in the PAW case which is not
>     important for US-PP?
>
>
> if you regularly get 1/2 for norm-conserving / ultrasoft and  less 
> than that with PAW, it is very likely that there is something missing 
> in the PAW case
>
> Paolo
> -- 
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
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-- 
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig

Tel:  +49 (0)341 97 36456

email: thomas.brumme at uni-leipzig.de

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