[QE-users] epsilon.x

[Fariba Islam]

Dear Nicola,
Thank you so much for your help. But scf and nscf calculation shows the
following message in the terminal -
Note: The following floating-point exceptions are signalling:
IEEE_DIVIDE_BY_ZERO
What to do with this?

On Tue, Apr 7, 2020 at 10:04 PM Nicola Marzari <nicola.marzari at epfl.ch>
wrote:

> 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
>
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