[Pw_forum] cif2qe Error

[William Joseph Ivan DeBenedetti]

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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