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

[Paolo Giannozzi]

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
>>
>
>
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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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