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

[Asad Mahmood]

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.
>>
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>> users at lists.quantum-espresso.org
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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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>
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