[QE-users] How to extract the V_ext as external potential in QE

[Sina Malakpour]

Hi all,

Based on the QE tutorial as the DFT solver, after the scf , through using
some scripts, we can get the charge density, V_i , V_H, V_xc and many other
properties and these could be 2D images or 3D volumetric data. I am a bit
confused if V_i as the external potential is the output of the QE or it is
something that is predefined and is ready before calculations and it is
sort of an input to the QE solver? and if it is an input , how can I
extract them in order to have the images of the external potential (V_i =
V_ext) for a molecule without doing the scf calculations?

Regards,
Sina

Sina Malakpour Estalaki
PhD student
Department of Aerospace and Mechanical Engineering
University of Notre Dame
Notre Dame, IN, US
Tel: +1-574-343-0912
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