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

[Thomas Brumme]

No. I found calculations on the Hf system I did some time ago with PAW 
and US. Both cases give the same value of Sz at the K point - 0.498. OK, 
it is not exactly 0.5 but it is not 0.47.

So, good news, apparently it is not a problem of using PAW. So, it is a 
system-specific feature!?

But I don't understand why...

Thomas

On 1/23/20 5:36 PM, Thomas Brumme wrote:
> 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
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
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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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