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：[email protected] Phone : +81-29-861-5202 ------------------------------------------------------------- ________________________________ From: [email protected] <[email protected]> on behalf of Nkosinathi Malaza <[email protected]> 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
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