[QE-users] epsilon.x

[Andrea Ferretti]

Dear Fariba,

this kind of warnings (which are not errors) are not unusual and 
very often harmless.
Apparently, Fortran 2003 or 2008 standard is requiring them to be printed 
out when a stop call is issued (and some denormal numbers have been 
generated by the code).

see eg:
https://github.com/firemodels/fds/issues/5638

Andrea

> 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
> 
> 
>

-- 
Andrea Ferretti, PhD
S3 Center, Istituto Nanoscienze, CNR
via Campi 213/A, 41125, Modena, Italy
Tel: +39 059 2055322;  Skype: andrea_ferretti
URL: http://www.nano.cnr.it