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maituoy / BayesianOpt4dftu

MIT License
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Some questions #10

Closed zc994646659 closed 2 years ago

zc994646659 commented 3 years ago

Can hse be used to optimize the cell, and will the result be good? Setting the number of npad, kpar, and kpoints reasonably will affect the calculation speed of hse. Do you have any suggestions?

zc994646659 commented 3 years ago

I have tried the optimization with hse,it may not succeed.So i do the non-self-consident calculation with the parameter provided. But the u_tmp.txt is only one. I see the u_range is -10~10 in the example.py, what's wrong? and how to go on the subsequent calculation?

zc994646659 commented 3 years ago

u_tmp.txt

bailinyu commented 2 years ago

Can hse be used to optimize the cell, and will the result be good? Setting the number of npad, kpar, and kpoints reasonably will affect the calculation speed of hse. Do you have any suggestions?

Can I add you on QQ to discuss it，my QQ id is 276912810

bailinyu commented 2 years ago

Hello, I've seen your file. I want to know how to generate high symmetry points, when I generate high symmetry points using MS and SeekPath tool error