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

[Paolo Giannozzi]

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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>



-- 
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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