I have already done that and cannot reproduce your problem, neither in serial nor in parallel execution (at least with no linear-algebra parallelization, option "-nd 1"). If you are using an unmodified version of QE, and if you are not running in some extravagant way, there is something wrong with your compiler, libraries, run-time environment, don't know what, but there is no division by zero in QE.
Paolo On Tue, Apr 21, 2020 at 4:53 PM Fariba Islam <ezq...@gmail.com> wrote: > Dear Paolo, > Here I am attaching my files that gave me the errors. Would you kindly see > what the problem is? > > > On Tue, Apr 21, 2020 at 8:28 PM Paolo Giannozzi <p.gianno...@gmail.com> > wrote: > >> I cannot reproduce your problem. I get some IEEE_UNDERFLOW_FLAG but >> that's all. >> >> Paolo >> >> On Tue, Apr 21, 2020 at 2:13 PM Fariba Islam <ezq...@gmail.com> wrote: >> >>> I am using qe-6.5 and downloaded sg15_oncv_upf_2020-02-06.tar.gz >>> <http://www.quantum-simulation.org/potentials/sg15_oncv/sg15_oncv_upf_2020-02-06.tar.gz> >>> from >>> http://www.quantum-simulation.org/potentials/sg15_oncv/ and used >>> silicon's PP. I tried all the PPs available in the folder. >>> >>> Regards >>> >>> >>> >>> On Tue, Apr 21, 2020 at 5:54 PM Paolo Giannozzi <p.gianno...@gmail.com> >>> wrote: >>> >>>> Which pseudopotential and QE version are you ising? >>>> >>>> On Tue, Apr 21, 2020 at 1:48 PM Fariba Islam <ezq...@gmail.com> wrote: >>>> >>>>> For the following scf file if I use NC pseudopotential I get- >>>>> Note: The following floating-point exceptions are signalling: >>>>> IEEE_DIVIDE_BY_ZERO >>>>> However, when I use USPP I don't get the error. Why is this happening? >>>>> code- >>>>> &control >>>>> calculation = 'scf' >>>>> restart_mode='from_scratch' >>>>> prefix = 'si_b' >>>>> outdir='./tmp/' >>>>> pseudo_dir='../pseudo/' >>>>> / >>>>> &system >>>>> ibrav=2, celldm(1) =10.410909236, >>>>> nat=2, ntyp=1, >>>>> ecutwfc=40 >>>>> ecutrho=160 >>>>> nbnd=8 >>>>> noinv=.true. >>>>> nosym=.true. >>>>> ! occupations='smearing', smearing='gaussian',degauss=0.005 >>>>> / >>>>> &electrons >>>>> conv_thr=1e-8 >>>>> / >>>>> ATOMIC_SPECIES >>>>> Si 28.0855 Si.upf >>>>> >>>>> ATOMIC_POSITIONS (alat) >>>>> Si 0.00 0.00 0.00 >>>>> Si 0.25 0.25 0.25 >>>>> K_POINTS {automatic} >>>>> 12 12 12 0 0 0 >>>>> >>>>> _______________________________________________ >>>>> Quantum ESPRESSO is supported by MaX ( >>>>> www.max-centre.eu/quantum-espresso) >>>>> users mailing list users@lists.quantum-espresso.org >>>>> https://lists.quantum-espresso.org/mailman/listinfo/users >>>> >>>> >>>> >>>> -- >>>> 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 >>>> >>>> _______________________________________________ >>>> Quantum ESPRESSO is supported by MaX ( >>>> www.max-centre.eu/quantum-espresso) >>>> users mailing list users@lists.quantum-espresso.org >>>> https://lists.quantum-espresso.org/mailman/listinfo/users >>> >>> _______________________________________________ >>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso >>> ) >>> users mailing list users@lists.quantum-espresso.org >>> https://lists.quantum-espresso.org/mailman/listinfo/users >> >> >> >> -- >> 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 >> >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) >> users mailing list users@lists.quantum-espresso.org >> https://lists.quantum-espresso.org/mailman/listinfo/users > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- 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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