Wish List - Resource ID 202: Wish #258

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Allow Ions

Currently, ABINIT cannot model species (complexes, molecular ions, etc.) that have a net charge (i. e., surplus or missing electrons); this is due to the limitation of the XYZ file format.

An easy way of fixing this would be to have a field below “Structure input” where you could specify the net charge of the structure. The default would, of course, be 0, but you could also model cations by setting a positive value, or anions by setting a negative one.

Comments (1)

  1. Benjamin P Haley

    Thank you for the suggestion. We will plan to implement this feature in ABINIT on nanoHUB.

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