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
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