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
<[email protected] <mailto:[email protected]>>
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:[email protected]
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
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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: [email protected]
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
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