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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