How to Calculate Effective Mass from WIEN2k (Curve-Fit Method)|Step-by-Step

Описание: Learn DFT with Muhammad — How to compute effective mass (electron & hole) from WIEN2k band data using a parabola fit. This step-by-step tutorial covers exporting band energies, selecting a parabolic region, fitting in Python, converting units, and reporting m*/mₑ. Ideal for students and researchers using WIEN2k.

What you’ll learn
• How to choose the band and k-range near VBM/CBM
• How to extract E(k) data from WIEN2k band files
• How to fit a quadratic (parabola) to E(k) and compute d²E/dk²
• Unit conversions (Å⁻¹ ↔ m⁻¹, eV ↔ J) and the formula for m
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