work-function

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moyulyy / vaspkit-python

使用 Python + NumPy 独立重写 VASPKIT 1.5.1 的 VASP 后处理：DOS/PDOS、Bader、电荷差分、能带、光学、功函数、频率热校正，无需 Linux 二进制。Pure-Python reimplementation of VASPKIT 1.5.1 post-processing for VASP.

python dos dft numpy vasp band-structure computational-chemistry post-processing materials-science thermochemistry optical-properties bader vaspkit charge-density work-function

Updated Nov 1, 2026
Python

israel-c-ribeiro / VASP_tools

Star

Post-processing and sanity checks for VASP, written as tutorials: vacuum-referenced band alignment, LOCPOT profiles, run diagnostics, selective dynamics, whole-molecule slabs, hybrid-SCF rescue.

python tutorial dft vasp density-functional-theory computational-chemistry materials-science perovskites work-function band-alignment