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
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