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
si.eps_scf.in
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