VASP 辅助脚本（VASP helper scripts）¶
本目录收录 VASP 计算的前后处理脚本。所有 Python 脚本均支持 -h 查看完整参数说明，Bash 脚本可用 bash <脚本> -h 或阅读文件头部注释。
| 脚本 | 功能 |
|---|---|
| check_vasp.py | check_vasp.py -- health check of a (running or finished) VASP job. |
| chgdiff.py | chgdiff.py -- charge-density difference and Bader helper for VASP CHGCAR-type files. |
| conv_analyze.py | conv_analyze.py -- analyse VASP convergence tests (ENCUT / k-points / KSPACING / |
| conv_test.sh | conv_test.sh -- ENCUT / k-point / KSPACING / SIGMA (or any INCAR tag) |
| elastic_post.py | elastic_post.py -- post-process VASP elastic constants (IBRION = 6, ISIF >= 3). |
| locpot_workfunction.py | locpot_workfunction.py -- planar/macroscopic average of a VASP LOCPOT and work function. |
| md_analysis.py | md_analysis.py -- analyse VASP molecular-dynamics runs (AIMD / MLFF). |
| neb_tools.py | neb_tools.py -- helper for VASP (VTST) nudged-elastic-band calculations. |
| plot_band.py | plot_band.py -- plot VASP band structures and report the band gap. |
| plot_dos.py | plot_dos.py -- plot total / projected DOS from a VASP DOSCAR and compute d-band centres. |
| vasp_incar_writer.py | vasp_incar_writer.py -- write INCAR.static for static (DOS) runs of |
| vasp_inputgen.py | vasp_inputgen.py -- generate VASP input files from a POSCAR for common tasks. |
依赖¶
pip install numpy matplotlib scipy ase # 基础依赖
pip install pymatgen phonopy seekpath spglib cclib # 部分脚本的可选依赖
用法示例¶
python check_vasp.py -h
python chgdiff.py -h
python conv_analyze.py -h
bash conv_test.sh -h
python elastic_post.py -h
python locpot_workfunction.py -h
Note
脚本按真实输出格式编写，但不同软件版本的输出可能略有差异；使用前建议先在小体系上核对结果。