[QE-users] pseudopotentials up to Z=118 ?

[Malte Sachs]

Dear all,

I am creating US-PPs and PAWs with the atomic code of QE at least for 
all the actinides at the moment. I hope the project will be finished by 
the end of the year and will result in a publication :).

Best regards,
Malte


Am 05.07.20 um 16:35 schrieb Lorenzo Paulatto:
> Hello,
> you can find some pseudopotentials for some heavier elements by 
> selecting another library in the left column of the web page.
> A part from that, building pseudpotentials for these heavy elements is 
> a very difficult task. I doubt that anybody will tackle it (especially 
> for the non-existing elements) without a strong return (money, 
> publications or at least glory)
>
> cheers
>
> On 7/4/20 5:18 PM, Ilias Miroslav, doc. RNDr., PhD. wrote:
>> Dear all,
>>
>> I checked the available pseudopotentials at 
>> http://www.quantum-espresso.org/pseudopotentials and I wonder if 
>> there would be fully relativistic PP up to Z=118 (currently these are 
>> up to Z=94).
>>
>> Miro
>>
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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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