Thank you Paolo. On Tue, Apr 21, 2020 at 10:12 PM Paolo Giannozzi <[email protected]> wrote:
> 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 <[email protected]> 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 <[email protected]> >> 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 <[email protected]> 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 <[email protected]> >>>> wrote: >>>> >>>>> Which pseudopotential and QE version are you ising? >>>>> >>>>> On Tue, Apr 21, 2020 at 1:48 PM Fariba Islam <[email protected]> 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 [email protected] >>>>>> 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 [email protected] >>>>> https://lists.quantum-espresso.org/mailman/listinfo/users >>>> >>>> _______________________________________________ >>>> Quantum ESPRESSO is supported by MaX ( >>>> www.max-centre.eu/quantum-espresso) >>>> users mailing list [email protected] >>>> 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 [email protected] >>> https://lists.quantum-espresso.org/mailman/listinfo/users >> >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) >> users mailing list [email protected] >> 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 [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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