Should the system be charge neutrality in QS calculation

[Nico Holmberg]

Hi,

There is no way to automatically detect that the metal atom should be 
treated as an ion. Therefore, you must set the total system charge (keyword 
CHARGE) to the desired value, e.g. CHARGE +2 for Ni2+, if you don't want to 
add counter ions to the system. Alternatively, you can keep the system 
charge neutral (CHARGE 0) by adding a sufficient number of counter ions to 
the system , e.g. two Cl atoms for a divalent cation.


BR,

Nico
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