ABINIT Discussion Forums

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

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

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

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

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

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.

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.

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

fix done...

jmb