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 1 year, 2 months ago by laitvo.