Re: [QE-users] Output of post-processing pp.x for 1D plot of the pseudo charge density from individual orbitals

Dear Paolo, Thank you very much for your kind and fast (and very helpful) reply!! Best, Luca Da: Paolo Giannozzi Inviato: lunedì 15 aprile 2024 14:13:18 A: Marin Luca Oggetto: Fwd: [QE-users] Output of post-processing pp.x for 1D plot of the pseudo charge

Re: [QE-users] Output of post-processing pp.x for 1D plot of the pseudo charge density from individual orbitals

The third column is the integral of the second one along the chosen path. It is useful for the radially averaged charge density. Don't know about the negative sign: it might be an artifact of the interpolation, or, for ultrasoft pseudopotentials, a case of "negative charge" Paolo On

[QE-users] Output of post-processing pp.x for 1D plot of the pseudo charge density from individual orbitals

Dear QE users, I'm facing difficulties in interpreting the output of pp.x. I'm running a scf calculation on an isolated atom of Xe and a subsequent post-processing in order to plot the (pseudo) charge density coming from the individual atomic orbitals. I am running QE v6.4.1 By reading the