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

[Fariba Islam]

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 <p.giannozzi at gmail.com>
wrote:

> 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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