Import Problem

[Mahsab Al Rahman]

When I tried to convert the 9005948.cif file to quantum espresso format, the following error message was shown.

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

However, this error can be averted by manually changing the name of the element. For instance, remove the “a” from “Si1a” (and all the other elements plus numbers) and you should be good to go. I want to thank a participant of another conversation, Ms. Salma Naimi, for showing this trick.

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