[QE-users] General questions on pw.x's SCF output using pw2casino flag

[Paolo Giannozzi]

On Thu, Mar 7, 2019 at 5:18 PM Wai-Ga Ho <wdh17 at my.fsu.edu> wrote:

 - Kinetic energy
>
\sum_k \sum_v <\psi_{k,v}|\hbar^2\nabla^2/2m|\psi_{k,v}>
(v runs over valence bands only)

 - Local energy
>
>
\int V_{loc}(r)\rho(r) dr
(V_loc(r)=local pseudopotential, \rho = valence charge)

  - Non-Local energy
>
>
\sum_k \sum_v <\psi_{k,v}|V_{NL}|\psi_{k,v}>
(V_{NL} = nonlocal pseudopotential)

The sum of these three terms should correspond to the "one-electron
contribution" reprinted on output by PWscf

 - Ewald energy
>  - xc contribution
>  - hartree energy
>
>
These three should be the same as in PWscf

Paolo
-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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