[Pw_forum] cif2qe Error

[Carlo Nervi]

This is a problem of awk. Make sure you are using gawk version 4 or newer..

HTH,

Carlo

2017-02-11 2:41 GMT+01:00 William Joseph Ivan DeBenedetti <wjd74 at cornell.edu
>:

> Dear QE Users,
>
> I am attempting to convert a crystallographic information file using the
> cif2qe.sh shell, I am getting some errors which I could not find in the
> previous PW_forum, which are also not in the cif nor shell file.
>
> Commands I have used: ./cif2qe.sh [filename] and ./cif2qe.sh [filename] >
> [filename].in
>
> cif2qe.sh Version 1.2
> Bash Version : 3.2.57(1)-release
> QE version 6.0
> Macbook Pro i7 using iFort (2017) and MPICH 3.2
>
> This is the error I am receiving:
>
> Williams-MacBook-Pro-2:tools WJIDeBenedetti$ ./cif2qe.sh EDI
> awk: syntax error at source line 27
>  context is
> >>>  KeyW[0][ <<< 1] ="_cell_length_a";               KeyW[1][1]=""
> awk: illegal statement at source line 28
> awk: illegal statement at source line 28
>
>
> The following is the crystallographic information file:
>
> data_EDI
> #***********************************************************
> ***************
> #
> # CIF taken from the IZA-SC Database of Zeolite Structures
> # Ch. Baerlocher and L.B. McCusker
> # Database of Zeolite Structures: http://www.iza-structure.org/databases/
> #
> # All data on this site have been placed in the public domain.
> # If you use this work in a scientific publication, you are obligated to
> # cite its origin.
> #
> # The atom coordinates and the cell parameters were optimized with DLS76
> # assuming a pure SiO2 composition.
> #
> #***********************************************************
> ***************
>
> _cell_length_a                   6.9260(0)
> _cell_length_b                   6.9260(0)
> _cell_length_c                   6.4100(0)
> _cell_angle_alpha               90.0000(0)
> _cell_angle_beta                90.0000(0)
> _cell_angle_gamma               90.0000(0)
>
> _symmetry_space_group_name_H-M     'P -4 m 2'
> _symmetry_Int_Tables_number         115
> _symmetry_cell_setting             tetragonal
>
> loop_
> _symmetry_equiv_pos_as_xyz
> '+x,+y,+z'
> '-y,+x,-z'
> '-x,-y,+z'
> '+y,-x,-z'
> '-x,+y,+z'
> '+y,+x,-z'
> '+x,-y,+z'
> '-y,-x,-z'
>
> loop_
> _atom_site_type_symbol
> _atom_site_type_symbol
> _atom_site_fract_x
> _atom_site_fract_y
> _atom_site_fract_z
>     O1    O     0.1898    0.0000    0.3550
>     O2    O     0.1897    0.1897    0.0000
>     O3    O     0.5000    0.0000    0.1183
>     T1    Si    0.2679    0.0000    0.1184
>     T2    Si    0.0000    0.0000    0.5000
>
> I have tried a few other CIFs from other databases with no luck. Has
> anyone else experienced this?
>
> Many thanks,
>
> Will DeBenedetti
> Cornell University
>
>
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-- 

------------------------------------------------------------
Prof. Carlo Nervi carlo.nervi at unito.it  Tel:+39 0116707507/8
Fax: +39 0116707855      -      Dipartimento di Chimica, via
P. Giuria 7, 10125 Torino, Italy.    http://lem.ch.unito.it/
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