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
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