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

[Paolo Giannozzi]

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
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