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fix the calculation of fermi velocity #19

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fix the calculation of fermi velocity #19

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11 changes: 10 additions & 1 deletion mpinterfaces/mat2d/electronic_structure/analysis.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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():
"""
Expand Down Expand Up @@ -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)

Expand Down