fully-relativistic PP generation using ATOMIC. [SOLVED]
fully-relativistic PP generation using ATOMIC.
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
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
-----------------------------------------------------------
Jiayu Dai
Associate Professor,
Department of Physics,
National University of Defense Technology
Changsha, 410073, P. R. China
-----------------------------------------------------------
Re: fully-relativistic PP generation using ATOMIC.
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
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
Re: fully-relativistic PP generation using ATOMIC.
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
-----------------------------------------------------------
Jiayu Dai
Associate Professor,
Department of Physics,
National University of Defense Technology
Changsha, 410073, P. R. China
-----------------------------------------------------------
Re: fully-relativistic PP generation using ATOMIC. [SOLVED]
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
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
-
- Posts: 10
- Joined: Thu Jul 19, 2018 8:18 pm
Re: fully-relativistic PP generation using ATOMIC.
Hello,
please is there any progress in generating and potentially sharing fully relativistic pseudopotentials ?
please is there any progress in generating and potentially sharing fully relativistic pseudopotentials ?
Re: fully-relativistic PP generation using ATOMIC.
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.
Select type: NC-FR --> Norm Conserving Fully-relativistic pseudos
At present we have PBE and PBEsol in psp8 (abinit), psml and upf format.
Re: fully-relativistic PP generation using ATOMIC.
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.
Re: fully-relativistic PP generation using ATOMIC.
thanks for reporting, I have no idea what went wrong but the fix is underway.
Re: fully-relativistic PP generation using ATOMIC.
fix done...
jmb
jmb
------
Jean-Michel Beuken
Computer Scientist
Jean-Michel Beuken
Computer Scientist