<div dir="ltr"><div>True for "IEEE_DENORMAL" and
"IEEE_UNDERFLOW"
, but "IEEE_DIVIDE_BY_ZERO" is a serious error and should never be present</div><div><br></div><div>Paolo<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Apr 10, 2020 at 3:09 AM Andrea Ferretti <<a href="mailto:andrea.ferretti@nano.cnr.it">andrea.ferretti@nano.cnr.it</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><br>
<br>
Dear Fariba,<br>
<br>
this kind of warnings (which are not errors) are not unusual and <br>
very often harmless.<br>
Apparently, Fortran 2003 or 2008 standard is requiring them to be printed <br>
out when a stop call is issued (and some denormal numbers have been <br>
generated by the code).<br>
<br>
see eg:<br>
<a href="https://github.com/firemodels/fds/issues/5638" rel="noreferrer" target="_blank">https://github.com/firemodels/fds/issues/5638</a><br>
<br>
Andrea<br>
<br>
> Dear Nicola,Thank you so much for your help. But scf and nscf calculation shows the following message in the terminal -<br>
> Note: The following floating-point exceptions are signalling: IEEE_DIVIDE_BY_ZERO<br>
> What to do with this?<br>
> <br>
> On Tue, Apr 7, 2020 at 10:04 PM Nicola Marzari <<a href="mailto:nicola.marzari@epfl.ch" target="_blank">nicola.marzari@epfl.ch</a>> wrote:<br>
> On 07/04/2020 17:57, Fariba Islam wrote:<br>
> > I am using the pp Si.pbe-n-kjpaw_psl.1.0.0.UPF whose pp type is PAW<br>
> > still I am receiving the previous error-<br>
> > task # 0<br>
> > from grid_build : error # 1<br>
> > USPP are not implemented<br>
> <br>
><br>
> PAW is as complex as USPP, so the error message above comprises both cases.<br>
><br>
> > And another question is where can I get norm-conserving pp?<br>
><br>
> We have tested the Schlipf Gygi, that you can find here:<br>
> <a href="http://www.quantum-simulation.org/potentials/sg15_oncv/" rel="noreferrer" target="_blank">http://www.quantum-simulation.org/potentials/sg15_oncv/</a><br>
><br>
> The tests are in<br>
> <a href="https://www.materialscloud.org/discover/sssp/plot/efficiency/Si" rel="noreferrer" target="_blank">https://www.materialscloud.org/discover/sssp/plot/efficiency/Si</a><br>
> <br>
><br>
> nicola<br>
> <br>
><br>
> ><br>
> > On Tue, Apr 7, 2020 at 9:45 PM Fariba Islam <<a href="mailto:ezqhaz@gmail.com" target="_blank">ezqhaz@gmail.com</a><br>
> > <mailto:<a href="mailto:ezqhaz@gmail.com" target="_blank">ezqhaz@gmail.com</a>>> wrote:<br>
> ><br>
> > I am sorry I misunderstood the error, I thought it said I need to<br>
> > use USPP. But it said otherwise.<br>
> > Thanks for your help.<br>
> ><br>
> > On Tue, Apr 7, 2020 at 9:38 PM Nicola Marzari<br>
> > <<a href="mailto:nicola.marzari@epfl.ch" target="_blank">nicola.marzari@epfl.ch</a> <mailto:<a href="mailto:nicola.marzari@epfl.ch" target="_blank">nicola.marzari@epfl.ch</a>>> wrote:<br>
> ><br>
> > On 07/04/2020 17:32, Fariba Islam wrote:<br>
> > > I have used USPP Si.rel-pbe-nl-rrkjus_psl.1.0.0.UPF<br>
> > ><br>
> > <<a href="https://www.quantum-espresso.org/upf_files/Si.rel-pbe-nl-rrkjus_psl.1.0.0.UPF" rel="noreferrer" target="_blank">https://www.quantum-espresso.org/upf_files/Si.rel-pbe-nl-rrkjus_psl.1.0.0.UPF</a>> to<br>
> ><br>
> > > run scf and nscf for silicon. But when I run the epsilon.x<br>
> > the program<br>
> > > crashes with the following error-<br>
> > > task # 0<br>
> > > from grid_build : error # 1<br>
> > > USPP are not implemented<br>
> ><br>
> > What is the problem, in your opinion?<br>
> ><br>
> > nicola<br>
> ><br>
> ><br>
> > ----------------------------------------------------------------------<br>
> > Prof Nicola Marzari, Chair of Theory and Simulation of<br>
> > Materials, EPFL<br>
> > Director, National Centre for Competence in Research NCCR<br>
> > MARVEL, EPFL<br>
> > <a href="http://theossrv1.epfl.ch/Main/Contact" rel="noreferrer" target="_blank">http://theossrv1.epfl.ch/Main/Contact</a><br>
> > <a href="http://nccr-marvel.ch/en/project" rel="noreferrer" target="_blank">http://nccr-marvel.ch/en/project</a><br>
> ><br>
> <br>
><br>
> --<br>
> ----------------------------------------------------------------------<br>
> Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL<br>
> Director, National Centre for Competence in Research NCCR MARVEL, EPFL<br>
> <a href="http://theossrv1.epfl.ch/Main/Contact" rel="noreferrer" target="_blank">http://theossrv1.epfl.ch/Main/Contact</a> <a href="http://nccr-marvel.ch/en/project" rel="noreferrer" target="_blank">http://nccr-marvel.ch/en/project</a><br>
> <br>
> <br>
><br>
<br>
-- <br>
Andrea Ferretti, PhD<br>
S3 Center, Istituto Nanoscienze, CNR<br>
via Campi 213/A, 41125, Modena, Italy<br>
Tel: +39 059 2055322; Skype: andrea_ferretti<br>
URL: <a href="http://www.nano.cnr.it" rel="noreferrer" target="_blank">http://www.nano.cnr.it</a><br>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
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<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>