convert VASP POTCAR for Abinit

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miro_ilias
Posts: 10
Joined: Thu Jul 19, 2018 8:18 pm

convert VASP POTCAR for Abinit

Post by miro_ilias » Tue Jul 07, 2020 9:46 pm

Hello,

there is nice the work of Tromach et al., https://doi.org/10.1039/C9CP02455G .

Authors constructed D3 enhanced PAW potentials for some superheavy elements, but only in VASP POTCAR format (see them http://www.rsc.org/suppdata/c9/cp/c9cp0 ... 2455g3.zip ) .

Please is there a viable way to convert POTCAR files into format suitable for Abinit ?

Best, Miro

ebousquet
Posts: 469
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

Re: convert VASP POTCAR for Abinit

Post by ebousquet » Wed Jul 08, 2020 5:23 pm

Dear Miro,
I would say that VASP forbid what you are asking because it is not free licensed and so the pseudos, this is not a question to Abinit but to Vasp dev.
Best wishes,
Eric

miro_ilias
Posts: 10
Joined: Thu Jul 19, 2018 8:18 pm

Re: convert VASP POTCAR for Abinit

Post by miro_ilias » Sat Jul 11, 2020 10:48 pm

Dear Erik,

indeed, the corresponding author (https://workadayqc.blogspot.com/) confirmed me in the email that these 8 POTCAR's ( http://www.rsc.org/suppdata/c9/cp/c9cp0 ... 2455g3.zip ) are not under VASP license and are free to use.

Now the question is how to convert these file into abinit PAW-readable format...
Attachments
POTCAR_Ts17VE.in
Provided "in" suffix to allow uploading this file.
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ebousquet
Posts: 469
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

Re: convert VASP POTCAR for Abinit

Post by ebousquet » Mon Jul 13, 2020 11:49 am

Dear Miro,
OK, great news that the potentials are free, but I don't know how to convert POSCAR...
The best would be that the authors of the pseudos give you all the parameters they used to generate the atomic data and try to re-generate them with ATOMPAW generator such that it'll be readable by much more DFT codes (you could maybe ask them to help you in that?).
Best wishes,
Eric

miro_ilias
Posts: 10
Joined: Thu Jul 19, 2018 8:18 pm

Re: convert VASP POTCAR for Abinit

Post by miro_ilias » Mon Jul 13, 2020 10:23 pm

Hi,

concerning atomic data parameters, something is in the supplementary material (right side on the page https://doi.org/10.1039/C9CP02455G),
see http://www.rsc.org/suppdata/c9/cp/c9cp0 ... 2455g2.pdf , quoting "...the polarizability-scans, r42
expectation values, and hydride structures and energetics".

Would it be sufficient ?

ebousquet
Posts: 469
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

Re: convert VASP POTCAR for Abinit

Post by ebousquet » Thu Jul 16, 2020 4:07 pm

Unfortunately, they don't give the basic parameters necessary to regenerate the potentials with ATOMPAW (you can see the tuto https://docs.abinit.org/tutorial/paw2/):
- What is the radius of the PAW sphere
- What is the generation scheme for the pseudo partial waves (Bloechl, Vanderbilt, etc?)
- What is the generation scheme for local pseudo
- etc for other details...
A convertor would be better but this does not exist...
Eric

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