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<div class="">Dear QE Users,</div>
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<div class="">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.</div>
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<div class="">Commands I have used: ./cif2qe.sh [filename] and ./cif2qe.sh [filename] > [filename].in</div>
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<div class=""><font face="Menlo" class="">cif2qe.sh Version 1.2</font></div>
<div class=""><font face="Menlo" class="">Bash Version : <span style="font-size: 11px; background-color: rgb(255, 255, 255);" class="">3.2.57(1)-release</span></font></div>
<div class=""><span style="font-size: 11px; background-color: rgb(255, 255, 255);" class=""><font face="Menlo" class="">QE version 6.0</font></span></div>
<div class=""><span style="font-size: 11px; background-color: rgb(255, 255, 255);" class=""><font face="Menlo" class="">Macbook Pro i7 using iFort (2017) and MPICH 3.2</font></span></div>
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<div class="">This is the error I am receiving:</div>
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<div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class="">Williams-MacBook-Pro-2:tools WJIDeBenedetti$ ./cif2qe.sh EDI</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class="">awk: syntax error at source line 27</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> context is</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""><span class="Apple-tab-span" style="white-space:pre"></span>>>> KeyW[0][ <<< 1] ="_cell_length_a"; KeyW[1][1]="" </span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class="">awk: illegal statement at source line 28</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class="">awk: illegal statement at source line 28</span></div>
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<div class="">The following is the crystallographic information file:</div>
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<div class="">data_EDI</div>
<div class="">#**************************************************************************</div>
<div class="">#</div>
<div class=""># CIF taken from the IZA-SC Database of Zeolite Structures</div>
<div class=""># Ch. Baerlocher and L.B. McCusker</div>
<div class=""># Database of Zeolite Structures: <a href="http://www.iza-structure.org/databases/" class="">
http://www.iza-structure.org/databases/</a></div>
<div class="">#</div>
<div class=""># All data on this site have been placed in the public domain.</div>
<div class=""># If you use this work in a scientific publication, you are obligated to</div>
<div class=""># cite its origin.</div>
<div class="">#</div>
<div class=""># The atom coordinates and the cell parameters were optimized with DLS76</div>
<div class=""># assuming a pure SiO2 composition.</div>
<div class="">#</div>
<div class="">#**************************************************************************</div>
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<div class="">_cell_length_a 6.9260(0)</div>
<div class="">_cell_length_b 6.9260(0)</div>
<div class="">_cell_length_c 6.4100(0)</div>
<div class="">_cell_angle_alpha 90.0000(0)</div>
<div class="">_cell_angle_beta 90.0000(0)</div>
<div class="">_cell_angle_gamma 90.0000(0)</div>
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<div class="">_symmetry_space_group_name_H-M 'P -4 m 2'</div>
<div class="">_symmetry_Int_Tables_number 115</div>
<div class="">_symmetry_cell_setting tetragonal</div>
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<div class="">loop_</div>
<div class="">_symmetry_equiv_pos_as_xyz</div>
<div class="">'+x,+y,+z'</div>
<div class="">'-y,+x,-z'</div>
<div class="">'-x,-y,+z'</div>
<div class="">'+y,-x,-z'</div>
<div class="">'-x,+y,+z'</div>
<div class="">'+y,+x,-z'</div>
<div class="">'+x,-y,+z'</div>
<div class="">'-y,-x,-z'</div>
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<div class="">loop_</div>
<div class="">_atom_site_type_symbol</div>
<div class="">_atom_site_type_symbol</div>
<div class="">_atom_site_fract_x</div>
<div class="">_atom_site_fract_y</div>
<div class="">_atom_site_fract_z</div>
<div class=""> O1 O 0.1898 0.0000 0.3550</div>
<div class=""> O2 O 0.1897 0.1897 0.0000</div>
<div class=""> O3 O 0.5000 0.0000 0.1183</div>
<div class=""> T1 Si 0.2679 0.0000 0.1184</div>
<div class=""> T2 Si 0.0000 0.0000 0.5000</div>
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<div class="">I have tried a few other CIFs from other databases with no luck. Has anyone else experienced this?</div>
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<div class="">Many thanks,</div>
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<div class="">Will DeBenedetti</div>
<div class="">Cornell University</div>
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