[QE-users] Note: The following floating-point exceptions are signalling: IEEE_DIVIDE_BY_ZERO

[Paolo Giannozzi]

Which pseudopotential and QE version are you ising?

On Tue, Apr 21, 2020 at 1:48 PM Fariba Islam <ezqhaz at 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
>
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-- 
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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