[QE-users] epsilon.x

[Paolo Giannozzi]

True for "IEEE_DENORMAL" and  "IEEE_UNDERFLOW" , but "IEEE_DIVIDE_BY_ZERO"
is a  serious error and should never be present

Paolo

On Fri, Apr 10, 2020 at 3:09 AM Andrea Ferretti <andrea.ferretti at nano.cnr.it>
wrote:

>
>
> 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
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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