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  • #7379
    Luka De Bolle

    When translating the cif file to QE format, the following error shows up:
    Traceback (most recent call last):
    File “/home/max/.local/bin/cif2cell”, line 36, in <module>
    from cif2cell.elementdata import ElementData
    ImportError: cannot import name ‘ElementData’ from ‘cif2cell.elementdata’ (/home/max/.local/lib/python3.7/site-packages/cif2cell/elementdata.py)

    The line I used as input was the following: cif2cell 9005948.cif -p quantum-espresso -o neptunite.in

    Luka De Bolle

    I checked it again, and removing the letters after the elements still gives the same error. For clarification, the error about ‘… is not a chemical element.’ never showed up.


    When I open that cif file, I see lines like this:

    Si1 0.14650 0.40820 0.05990
    Si1a -0.14390 -0.40580 -0.05990

    This means: non-numerical labels, albeit with a number+character, not just a character. Can you see what happens if you replace ‘1a’ by ‘5’, ectc?

    There is in this cif file a large block with anisotropy information first, and only then the coordinates. To be on the safe side, make the same (and consistent) changes in both blocks.

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