[QE-users] Error while 'relax' calculations in QE v.5.2.0

[Asad Mahmood]

Problem is solved now. I just replaced all zeros by 0.0 and it worked fine.
Thanks for replies.

On Fri, Aug 31, 2018, 12:48 AM Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> There is nothing wrong in the parser of the old version, as far as I know,
> but there might be a compilation problem, or a mismatch between C and
> fortran, affecting it. I have never ever seen such problem.
>
> On Thu, Aug 30, 2018 at 8:08 PM, Asad Mahmood <amahmood at phys.qau.edu.pk>
> wrote:
>
>> Thanks for the reply. I tried "mpirun -np 8 pw.x -in relax.in" but still
>> the same error.
>> Another thing I would like to add that when I run this calculation in my
>> laptop's QE (v 6.2) then it worked fine. It means it has something to do
>> with the version. Is it ?
>>
>> On Thu, Aug 30, 2018 at 10:58 PM, Paolo Giannozzi <p.giannozzi at gmail.com>
>> wrote:
>>
>>> There is no error in your data, but "reading input from standard data"
>>> suggests that you are doing something like "pw.x < input_file". Try "pw.x
>>> -in input_file" instead.
>>>
>>> Paolo
>>>
>>> On Thu, Aug 30, 2018 at 7:48 PM, Asad Mahmood <amahmood at phys.qau.edu.pk>
>>> wrote:
>>>
>>>> Hi there,
>>>>
>>>> I am trying to perform a 'relax' calculation for a supercell containing
>>>> 16 atoms. I checked it carefully. The error appears in output file :
>>>>
>>>>  Program PWSCF v.5.2.0 starts on 30Aug2018 at 22:15:48
>>>>
>>>>      This program is part of the open-source Quantum ESPRESSO suite
>>>>      for quantum simulation of materials; please cite
>>>>          "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502
>>>> (2009);
>>>>           URL http://www.quantum-espresso.org",
>>>>      in publications or presentations arising from this work. More
>>>> details at
>>>>      http://www.quantum-espresso.org/quote
>>>>
>>>>      Parallel version (MPI), running on    16 processors
>>>>      R & G space division:  proc/nbgrp/npool/nimage =      16
>>>>      Waiting for input...
>>>>      Reading input from standard input
>>>> Warning: card &CELL ignored
>>>> Warning: card / ignored
>>>> [eval_infix.c] A parsing error occurred
>>>> helper string:
>>>>              0.
>>>> error code:
>>>> Error: invalid token:
>>>>
>>>> [eval_infix.c] A parsing error occurred
>>>> helper string:
>>>>              0.
>>>> error code:
>>>> Error: invalid token:
>>>>
>>>> [eval_infix.c] A parsing error occurred
>>>> helper string:
>>>>              0.
>>>> error code:
>>>> Error: invalid token:
>>>>
>>>> [eval_infix.c] A parsing error occurred
>>>> helper string:
>>>>              0.
>>>> error code:
>>>> Error: invalid token:
>>>>
>>>> [eval_infix.c] A parsing error occurred
>>>> helper string:
>>>>              0.
>>>> error code:
>>>> Error: invalid token:
>>>>
>>>> [eval_infix.c] A parsing error occurred
>>>> helper string:
>>>>              0.
>>>> error code:
>>>> Error: invalid token:
>>>>
>>>> [eval_infix.c] A parsing error occurred
>>>> helper string:
>>>>              0.
>>>> error code:
>>>> Error: invalid token:
>>>>
>>>> [eval_infix.c] A parsing error occurred
>>>> helper string:
>>>>              0.
>>>> error code:
>>>> Error: invalid token:
>>>>
>>>> [eval_infix.c] A parsing error occurred
>>>> helper string:
>>>>              0.
>>>> error code:
>>>> Error: invalid token:
>>>>
>>>> [eval_infix.c] A parsing error occurred
>>>> helper string:
>>>>              0.
>>>> error code:
>>>> Error: invalid token:
>>>>
>>>> [eval_infix.c] A parsing error occurred
>>>> helper string:
>>>>              0.
>>>> error code:
>>>> Error: invalid token:
>>>>
>>>> [eval_infix.c] A parsing error occurred
>>>> helper string:
>>>>              0.
>>>> error code:
>>>> Error: invalid token:
>>>>
>>>> [eval_infix.c] A parsing error occurred
>>>> helper string:
>>>>              0.
>>>> error code:
>>>> Error: invalid token:
>>>>
>>>> [eval_infix.c] A parsing error occurred
>>>> helper string:
>>>>              0.
>>>> error code:
>>>> Error: invalid token:
>>>>
>>>>
>>>>
>>>>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>>>      Error in routine card_atomic_positions (1):
>>>>      Error while parsing atomic position card.
>>>>
>>>>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>>>
>>>>      stopping ...
>>>> [eval_infix.c] A parsing error occurred
>>>> helper string:
>>>>              0.
>>>> error code:
>>>> Error: invalid token:
>>>>
>>>> [eval_infix.c] A parsing error occurred
>>>> helper string:
>>>>              0.
>>>> error code:
>>>> Error: invalid token:
>>>>
>>>>
>>>> I am attaching the input file. Please help me pointing out the error.
>>>>
>>>> _______________________________________________
>>>> 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
>>>
>>>
>>> _______________________________________________
>>> users mailing list
>>> users at lists.quantum-espresso.org
>>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>>
>>
>>
>> _______________________________________________
>> 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
>
> _______________________________________________
> users mailing list
> users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
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