[QE-users] Run time error

[Paolo Giannozzi]

On Wed, May 27, 2020 at 8:47 AM Pooja Vyas <poojavyas595 at gmail.com> wrote:

Can just removing the spaces solve the issue?
>

removing, no. Adding a space where it is needed, yes. More exactly: it will
solve the problem of the "bad read". I don't know whether such a large
imaginary term is a sign of some other problem, though. For sure the part
of the code that writes dynamical matrices must be fixed

Paolo



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
>>>
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>>
>>
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>> _______________________________________________
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> _______________________________________________
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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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