[QE-users] Run time error

[Pooja Vyas]

Respected sir,
My equilibrium lattice parameter is 9.1334 a.u. But I want to compute
phonons on compressing and relaxing the structure, hence the above
calculation is done at 6.1141 a.u. This could be the reason for the
imaginary modes that you are talking about.
Can just removing the spaces solve the issue?
Any kind of help is appreciated

On Wed, May 27, 2020 at 12:12 PM Lorenzo Monacelli <
lorenzo.monacelli at roma1.infn.it> wrote:

> For example in line 19:
>
>  -7.61366009-13.18724611    3.04861427  5.28035480
> -7.61366009-13.18724611
>
> The space between the real and imaginary part of the last complex number
> is so small that they merge together (and FORTRAN complains).
>
> Maybe simply adding a white space there (and in all the multiple places it
> happens) can solve the issue.
> How did you generate dynamical matrices? If they were done with ph.x, then
> maybe this is a bug that should be fixed (and it should be super easy).
>
> It is also true that, looking at the negative imaginary modes you are
> obtaining, probably something wrong happened, like a very under converged
> choice of the pw.x parameters, a wrong cell or atomic positions, etc...
>
> Bests,
>
> Lorenzo
> On 27/05/20 08:32, Pooja Vyas wrote:
>
> Dear users,
> Attached file is 6.1141.dyn3. But couldn't find any error.
>
> On Wed, May 27, 2020 at 11:56 AM Paolo Giannozzi <p.giannozzi at gmail.com>
> wrote:
>
>> On Wed, May 27, 2020 at 7:19 AM Pooja Vyas <poojavyas595 at gmail.com>
>> wrote:
>>
>>> At line 273 of file io_dyn_mat_old.f90 (unit = 1, file = '6.1141.dyn3')
>>> Fortran runtime error: Bad real number in item 3 of list input
>>>
>>> look into file 6.1141.dyn3: likely you will notice something anomalous.
>> The error message also tells you where the "bad real number" is read
>>
>> Paolo
>> --
>> 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.orghttps://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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200527/2a2b8000/attachment.html>