[Pw_forum] electrostatic potential in CP calculation

jia chen jiachen at princeton.edu
Tue Apr 3 06:15:00 CEST 2012


Hello All,

I am trying to calculate the work function based on CP calculation. In
order to do that, I need to figure out the electrostatic potential
corresponding to cp eigenvalues in real space. I tried PP post possessing,
but the result looks consistent with pwscf, but cp eigenvalues present a
shift. I also tried to print out variable vpot, but it looks not like
electrostatic potential. I hope some one here has experience dealing with
this problem, or some one knows the origin of eigenvalue shift between cp
and pwscf and how to calculation that. Thank you in advance.

Best Wishes
-- 
Jia Chen
Chemistry Department
Princeton University
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