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maituoy / BayesianOpt4dftu

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some questions #9

Closed zc994646659 closed 2 years ago

zc994646659 commented 3 years ago

Mr Yu,Thank you for your advice . 1.the band structures of HSE and DFT+U are very similar.it is not neccessary plus U? why? Doesn’t it mean that the U value is correct?How to choose the initial Ueff? Linear response result? 2.Is there any other adjustable parameters in the example.py, or it need to be modified?and hot to change the U range? which parameter？ 。。。 zhouchao

zc994646659 commented 3 years ago

There is some error when I run the example,I am so confused,and could you give a guide to write the input, please give me some advice. My python is 3.9. 微信截图_20211021200215 3,

maituoy commented 3 years ago
  1. I mean if the delta_band of PBE is small or the delta_band in the optimization process is always small, it might not be necessary to apply a U correction since you've already had good electronics structures with a low rank functional.
  2. All the arguments are adjustable. Please read the example.py.
  3. Error: Please update your BO package and see if it will be resolved. I'm not sure what version of BO you were using.

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