[Pw_forum] Local Potential

[大谷実]

Dear Nkosinathi Malaza,

Avg v_local is the xy-averaged electrostatic potential from ions, Avg v_hart+v_loc
is the xy-averaged total electrostatic potential.

Best regards,
Minoru

-------------------------------------------------------------
 Minoru Otani
 Nanomaterials Research Institute (NRI),
 National Institute of Advanced Industrial
 Science and Technology (AIST)
 e-mail：minoru.otani at aist.go.jp
 Phone : +81-29-861-5202
-------------------------------------------------------------

________________________________
From: pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> on behalf of Nkosinathi Malaza <nuttymalaza at gmail.com>
Sent: Thursday, October 8, 2015 6:50 PM
To: PWSCF Forum
Subject: [Pw_forum] Local Potential

Hi All,

On the out put file below what is the Local Potential Energy (Avg_local)?


  ESM Charge and Potential
  ========================

 z (A)   Tot chg (e/A)   Avg v_hartree        Avg v_local  Avg v_hart+v_loc
                                  (eV)                    (eV)              (eV)
 ==========================================================================
-15.27      0.0033       8719.6610967      -8718.3436135         1.3174832
-15.21      0.0027      10734.3266981     -10732.7006968         1.6260013



Kind regards
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20151009/43a76599/attachment.html>