[QE-users] Th 5f1 6d1

[Malte Sachs]

  Dear Eugenia,

pseudopotentials don't need to have the atomic configuration as atoms in 
the gas phase. Sometimes it is useful to use another configuration in 
the pseudopotential generation to get better transferability, e.g. for 
high oxidation states.

Best regards,
Malte

Am 08.05.20 um 16:14 schrieb we:
> Dear users,
>
> I found pseudopotentials for Th in espresso ps-library, where Th has 
> 5f1 6d1 in valence configuration. But Th atomic is known in 6d2. So 
> why there is unusual state in pseudos? Maybe it was built for some 
> special systems?
>
> Sincerely, Eugenia We.
>
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-- 
Malte Sachs
Anorganische Chemie, Fluorchemie
Philipps-Universität Marburg
Hans-Meerwein-Straße 4
35032 Marburg (Paketpost: 35043 Marburg)
Tel.: +49 (0)6421 28 - 25 68 0
http://www.uni-marburg.de/fb15/ag-kraus/

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