BayesOpt4dftu 0.0.5

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BayesianOpt4dftu

This code determines the Hubbard U parameters in DFT+U via Bayesian Optimization approach.

Requirements

1. Python 3.6+
2. NumPy
3. Pandas
4. ASE (https://wiki.fysik.dtu.dk/ase/)
5. pymatgen (https://pymatgen.org/)
6. bayesian-optimization https://github.com/fmfn/BayesianOptimization
7. Vienna Ab initio Simulation Package (VASP) https://www.vasp.at/

Set up the input file (input.json) before running the code

The input file contains these parts:

• 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.

Installation

• pip install BayesOpt4dftu

Usage

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

• cd example/
• python ./example.py