Dear Vipul
You can do it by using, e.g., tot_charge=+1.0. Remember that you are not
performing all-electron calculations in a GTO framework: a background charge
density is added to your supercell in order to calculate Ewald's sums. This is
going to shift the potential energy (and eigenvalues) of your charged
cell wrt the neutral one.
HTH
Giuseppe
On Friday, October 23, 2015 03:22:32 PM Vipul Shivaji Ghemud wrote:
> I want to ionize my cluster i.e. I want to remove an electron from overall
> structure and not a specific atom, so that the charge distribution is
> uniform and overall charge is less by the charge of 1 electron. Similarly,
> I want to do it for cation
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