Re: [QE-users] Run time error

2020-05-27 Thread Paolo Giannozzi 
On Wed, May 27, 2020 at 8:47 AM Pooja Vyas  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.monace...@roma1.infn.it> wrote:
>
>> For example in line 19:
>>
>>  -7.61366009-13.187246113.04861427  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 
>> wrote:
>>
>>> On Wed, May 27, 2020 at 7:19 AM Pooja Vyas 
>>> 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@lists.quantum-espresso.org
>>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>
>>
>> ___
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
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>>
>> ___
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
>> users mailing list users@lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
> ___
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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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Re: [QE-users] Run time error

2020-05-27 Thread 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.monace...@roma1.infn.it> wrote:

> For example in line 19:
>
>  -7.61366009-13.187246113.04861427  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 
> wrote:
>
>> On Wed, May 27, 2020 at 7:19 AM Pooja Vyas 
>> 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@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@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@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
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Re: [QE-users] Run time error

2020-05-27 Thread Lorenzo Monacelli 

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 
mailto:p.gianno...@gmail.com>> wrote:


On Wed, May 27, 2020 at 7:19 AM Pooja Vyas mailto:poojavyas...@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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https://lists.quantum-espresso.org/mailman/listinfo/users


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Re: [QE-users] Run time error

2020-05-27 Thread Pooja Vyas 
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 
wrote:

> On Wed, May 27, 2020 at 7:19 AM Pooja Vyas  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@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users


6.1141.dyn3
Description: Binary data
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Re: [QE-users] Run time error

2020-05-27 Thread Paolo Giannozzi 
On Wed, May 27, 2020 at 7:19 AM Pooja Vyas  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@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users