fully-relativistic PP generation using ATOMIC.  [SOLVED]

External optional components of Abinit (BigDFT, Wannier90...) and codes using/providing data from/to Abinit (AtomPAW, ONCVPSP, EXC, DP, Yambo...)

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jiayudai
Posts: 3
Joined: Wed Dec 07, 2016 7:08 pm

fully-relativistic PP generation using ATOMIC.

Post by jiayudai » Wed Dec 07, 2016 7:12 pm

Dear uses,
I am wondering if it possible to generate fully relativistic pseudopotential using ATOMIC. Since it only includes scale one in the Manuel.
Best wishes.
Jiayu Dai
Physics Dept.
NUDT
----------------------------------------------------------

Jiayu Dai

Associate Professor,

Department of Physics,

National University of Defense Technology

Changsha, 410073, P. R. China

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

Re: fully-relativistic PP generation using ATOMIC.

Post by ebousquet » Mon Dec 12, 2016 11:38 am

Dear Jiayu Dai,
I don't know the Atomic generator but you can get fully relativistic pseudopotential with the ONCVPSP generator (http://www.mat-simresearch.com/). This code has been used to generate the latest atomic table of psp of the Abinit web site (http://www.abinit.org/downloads/pseudodojo/pseudodojo), from which you can get the input files for ONCVPSP and regenerate the pseudos with the fully-relativistic scheme.
Best wishes,
Eric

jiayudai
Posts: 3
Joined: Wed Dec 07, 2016 7:08 pm

Re: fully-relativistic PP generation using ATOMIC.

Post by jiayudai » Thu Dec 29, 2016 6:20 pm

ebousquet wrote:Dear Jiayu Dai,
I don't know the Atomic generator but you can get fully relativistic pseudopotential with the ONCVPSP generator (http://www.mat-simresearch.com/). This code has been used to generate the latest atomic table of psp of the Abinit web site (http://www.abinit.org/downloads/pseudodojo/pseudodojo), from which you can get the input files for ONCVPSP and regenerate the pseudos with the fully-relativistic scheme.
Best wishes,
Eric



Thanks a lot Eric, i will try. btw, ONCVPSP can generate .UPF type PPs?

With best

Jiayu

NUDT
----------------------------------------------------------

Jiayu Dai

Associate Professor,

Department of Physics,

National University of Defense Technology

Changsha, 410073, P. R. China

-----------------------------------------------------------

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

Re: fully-relativistic PP generation using ATOMIC.  [SOLVED]

Post by ebousquet » Fri Jan 13, 2017 11:42 am

Dear Jiayu,
I think ONCVPSP can generate this file format, but I'm not sure, please look at the documentation or contact Don Hamann directly.
Best wishes,
Eric

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

Re: fully-relativistic PP generation using ATOMIC.

Post by miro_ilias » Thu Jul 19, 2018 8:32 pm

Hello,
please is there any progress in generating and potentially sharing fully relativistic pseudopotentials ?

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gmatteo
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Re: fully-relativistic PP generation using ATOMIC.

Post by gmatteo » Fri Jul 20, 2018 1:34 am

http://www.pseudo-dojo.org/

Select type: NC-FR --> Norm Conserving Fully-relativistic pseudos
At present we have PBE and PBEsol in psp8 (abinit), psml and upf format.

exenGT
Posts: 1
Joined: Fri Aug 03, 2018 10:34 pm

Re: fully-relativistic PP generation using ATOMIC.

Post by exenGT » Fri Aug 03, 2018 10:38 pm

I think for elements Ge, Sb, Te, the PBEsol version of fully-relativistic UPF pseudos on pseudo dojo are of the wrong format (the file extension is ".upf", but the content is of the psp8 format). This is the case for both standard and stringent pseudos.

setten
Posts: 4
Joined: Thu May 11, 2017 11:44 am

Re: fully-relativistic PP generation using ATOMIC.

Post by setten » Wed Aug 15, 2018 10:00 am

thanks for reporting, I have no idea what went wrong but the fix is underway.

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jbeuken
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Re: fully-relativistic PP generation using ATOMIC.

Post by jbeuken » Wed Aug 15, 2018 11:11 am

fix done...

jmb
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Jean-Michel Beuken
Computer Scientist

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