Home Forums crystallography cif files “not a chemical element” problem

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    laitvo
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    Trying to convert “http://crystallography.net/cod/9005948.html”‘s .CIF file by

    cif2cell 9005948.cif -p quantum-espresso -o neptunite.in

    gives the following errors:

    ***Warning: Si1a is not a chemical element.
    ***Warning: Si2a is not a chemical element.
    ***Warning: Si3a is not a chemical element.
    ***Warning: Si4a is not a chemical element.
    ***Warning: O1a is not a chemical element.
    ***Warning: O2a is not a chemical element.
    ***Warning: O3a is not a chemical element.
    ***Warning: O4a is not a chemical element.
    ***Warning: O5a is not a chemical element.
    ***Warning: O6a is not a chemical element.
    ***Warning: O7a is not a chemical element.
    ***Warning: O8a is not a chemical element.
    ***Warning: O9a is not a chemical element.
    ***Warning: O10a is not a chemical element.
    ***Warning: O11a is not a chemical element.
    ***Warning: O12a is not a chemical element.
    ***Warning : Site occupancies not found, assuming all occupancies = 1.
    ***Error: Chemical composition of the generated cell differs from that given
    by _chemical_formula_sum. Use –force to generate a cell anyway.

    Removing the “a” identifier in both coordinate blocks makes the error disappear. After compiling, there now seem to be 2 formula units of KNa2LiTi2Fe2(SiO3)8 in the .IN file. Is that still correct, please?

    • This topic was modified 4 months, 1 week ago by laitvo.
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