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

[Fariba Islam]

Thank you Paolo.

On Tue, Apr 21, 2020 at 10:12 PM Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> I have already done that and cannot reproduce your problem, neither in
> serial nor in parallel execution (at least with no linear-algebra
> parallelization, option "-nd 1"). If you are using an unmodified version of
> QE, and if you are not running in some extravagant way, there is something
> wrong with your compiler, libraries, run-time environment, don't know what,
> but there is no division by zero in QE.
>
> Paolo
>
>
> On Tue, Apr 21, 2020 at 4:53 PM Fariba Islam <ezqhaz at gmail.com> wrote:
>
>> 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 <p.giannozzi at gmail.com>
>> 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 <ezqhaz at gmail.com> 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 <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
>>>>>>
>>>>>> _______________________________________________
>>>>>> Quantum ESPRESSO is supported by MaX (
>>>>>> www.max-centre.eu/quantum-espresso)
>>>>>> users mailing list users at 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
>>>>>
>>>>> _______________________________________________
>>>>> Quantum ESPRESSO is supported by MaX (
>>>>> www.max-centre.eu/quantum-espresso)
>>>>> users mailing list users at lists.quantum-espresso.org
>>>>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>>>
>>>> _______________________________________________
>>>> Quantum ESPRESSO is supported by MaX (
>>>> www.max-centre.eu/quantum-espresso)
>>>> users mailing list users at 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
>>>
>>> _______________________________________________
>>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso
>>> )
>>> users mailing list users at lists.quantum-espresso.org
>>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
>> users mailing list users at 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
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
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