[QE-users] help: Pseudopotentials PAW_PBE

[Subrata Jana]

Hi,
Please use this one

N.pbe-n-kjpaw_psl.0.1.UPF
<https://www.quantum-espresso.org/upf_files/N.pbe-n-kjpaw_psl.0.1.UPF>

Please check the functional type and full relativistic or core collection +
relativistic correction.

The are pz, pbe and pbesol functionals.

With Regards,
Subrata Jana


*--------------------------------------------------------------------------------------------------------------*
*SUBRATA JANA*
*Research Scholar*

*School of Physical SciencesNational Institute of Science Education and
Research (NISER), **Bhubaneswar*
*PO- Bhimpur-Padanpur, Via- Jatni, District:- Khurda*

*PIN – 752050, Odisha, INDIA*

On Fri, Jun 15, 2018 at 11:30 PM, Franck Ngassamnyakam <
franck.ngassamnyakam at ipcms.unistra.fr> wrote:

> Hi,
>
> I am a new  user of Quantum Espresso user. I would like to remake
> calculations already performed with VASP using the speudoptential PAW_PBE
> and I am confused with the different speudopentiel on the site
> https://www.quantum-espresso.org/pseudopotentials. for example for
> nitrogen N I have two types "N.rel-pbe-n-kjpaw_psl.0.1.UPF" and
> "N.pbe-n-kjpaw_psl.0.1.UPF" same for Mn, F, C, H, Cu, Co, that i want to
> use.
>
> please which should I choose which would be equivalent to PAW_PBE in VASP?.
>
> thank you in advance
>
> Franck O.
>
>
>
>
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