From c004bfdfd750b8879c1717f1439696b8124028a2 Mon Sep 17 00:00:00 2001 From: yw-fang Date: Fri, 26 Jul 2019 15:20:15 +0900 Subject: [PATCH] fix the calculation of fermi velocity. --- mpinterfaces/mat2d/electronic_structure/analysis.py | 11 ++++++++++- 1 file changed, 10 insertions(+), 1 deletion(-) diff --git a/mpinterfaces/mat2d/electronic_structure/analysis.py b/mpinterfaces/mat2d/electronic_structure/analysis.py index c0acc09..8ad4050 100644 --- a/mpinterfaces/mat2d/electronic_structure/analysis.py +++ b/mpinterfaces/mat2d/electronic_structure/analysis.py @@ -26,6 +26,13 @@ __status__ = "Production" __date__ = "March 3, 2017" +""" +Revision history: +- Date: July 26, 2019 +- Details: fix the calculation of fermi velocity of each band that crosses the Fermi level +- maintainer: Yue-Wen Fang +""" + def get_band_edges(): """ @@ -738,7 +745,9 @@ def get_fermi_velocities(): dk = np.sqrt((kpoints[i+1].cart_coords[0] - kpoints[i].cart_coords[0])**2 + (kpoints[i+1].cart_coords[1] - - kpoints[i].cart_coords[1])**2) + - kpoints[i].cart_coords[1])**2 + + (kpoints[i+1].cart_coords[2] + - kpoints[i].cart_coords[2])**2) v_f = abs((band[i+1] - band[i]) / (h_bar * dk)) fermi_velocities.append(v_f)