此代码通过贝叶斯优化方法确定 DFT+U 中的 Hubbard U 参数。

依赖的软件：

Python 3.6+NumPyPandasASE (https://wiki.fysik.dtu.dk/ase/)pymatgen (https://pymatgen.org/)bayesian-optimization https://github.com/fmfn/BayesianOptimizationVienna Ab initio Simulation Package (VASP) https://www.vasp.at/

输入文件的设置：

structure_info : Includes geometry information (such as lattice parameter, lattice vectors, atomic position, etc) of the target materials.general_flags: Includes general flags required in the VASP calculation.scf: Flags required particularly in SCF calculation.band: Flags required particularly in band structure calculation.pbe: Flags required when using PBE as exchange-correlation functional.hse: Flags required when using HSE06 as exchange-correlation functional. The flags can be added or removed. More flag keys can be found in the ASE VASP calculator.

安装：

pip install BayesOpt4dftu

使用：

Before running, change the environment variables VASP_RUN_COMMAND, OUTFILENAME, and VASP_PP_PATH.

cd example/python ./example.py

下载链接：

https://github.com/maituoy/BayesianOpt4dftu