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 <wj...@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 > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- ------------------------------------------------------------ Prof. Carlo Nervi carlo.ne...@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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