[Pw_forum] Ionization in QE

[Giuseppe Mattioli]

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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   Giuseppe Mattioli                            
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