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maituoy / BayesianOpt4dftu

MIT License
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HSE calculation #17

Closed Adllan closed 2 years ago

Adllan commented 2 years ago

The Hybrid function HSE just as reference (optional) of the Calculation or I must do it first (HSE) I tray to remove hse flag form input.json and comment out hse in example.py after one iteration calculation stop and ask for ./hse/band/ (not found) thank very much for the very smart work

maituoy commented 2 years ago

HSE results is necessary for constructing the objective function but you only have to do it for the first time. After that, you can reuse the HSE results if you would like to adjust the hyperparameters or redo the optimization. To disable the HSE calculation, you just need to comment out the line calculate(command=VASP_RUN_COMMAND, outfilename=OUTFILENAME, method='hse', import_kpath = import_kpath) in your example.py.

Adllan commented 2 years ago

Thanks alot