[QE-users] epsilon.x

[Nicola Marzari]

On 07/04/2020 17:57, Fariba Islam wrote:
> I am using the pp Si.pbe-n-kjpaw_psl.1.0.0.UPF whose pp type is PAW 
> still I am receiving the previous error-
> task #         0
>       from grid_build : error #         1
>       USPP are not implemented


PAW is as complex as USPP, so the error message above comprises both cases.

> And another question is where can I get norm-conserving pp?

We have tested the Schlipf Gygi, that you can find here:
http://www.quantum-simulation.org/potentials/sg15_oncv/

The tests are in
https://www.materialscloud.org/discover/sssp/plot/efficiency/Si

	
			nicola


> 
> On Tue, Apr 7, 2020 at 9:45 PM Fariba Islam <ezqhaz at gmail.com 
> <mailto:ezqhaz at gmail.com>> wrote:
> 
>        I am sorry I misunderstood the error, I thought it said I need to
>     use USPP. But it said otherwise.
>     Thanks for your help.
> 
>     On Tue, Apr 7, 2020 at 9:38 PM Nicola Marzari
>     <nicola.marzari at epfl.ch <mailto:nicola.marzari at epfl.ch>> wrote:
> 
>         On 07/04/2020 17:32, Fariba Islam wrote:
>          > I have used USPP Si.rel-pbe-nl-rrkjus_psl.1.0.0.UPF
>          >
>         <https://www.quantum-espresso.org/upf_files/Si.rel-pbe-nl-rrkjus_psl.1.0.0.UPF> to
> 
>          > run scf and nscf for silicon. But when I run the epsilon.x
>         the program
>          > crashes with the following error-
>          > task #         0
>          >       from grid_build : error #         1
>          >       USPP are not implemented
> 
>         What is the problem, in your opinion?
> 
>                                  nicola
> 
> 
>         ----------------------------------------------------------------------
>         Prof Nicola Marzari, Chair of Theory and Simulation of
>         Materials, EPFL
>         Director, National Centre for Competence in Research NCCR
>         MARVEL, EPFL
>         http://theossrv1.epfl.ch/Main/Contact
>         http://nccr-marvel.ch/en/project
> 


-- 
----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project