l_max values #893
sahashemip
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It is stated here: https://gpumd.org/dev/nep/input_parameters/l_max.html |
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This is a restriction in the code, not in the theory. In theory, you can have 5body without 4body, but that makes my life harder :) |
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I have got the following error when running nep calculations.
Input Error:
File: main_nep/parameters.cu
Line: 756
Error text: cannot have l_max_4body = 0 with l_max_5body = 1.
It was never mentioned on gpumd.org that l_max_3b > l_max_4b > l_max_5b. One needs to refer to [Fan2022b] for further understanding.
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