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
convert VASP POTCAR for Abinit
Re: convert VASP POTCAR for Abinit
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
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
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...
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.
- (219.93 KiB) Downloaded 400 times
Re: convert VASP POTCAR for Abinit
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
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
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 ?
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 ?
Re: convert VASP POTCAR for Abinit
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
- 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