Does the value of ‘sel’ must be proportional to the number of atoms? #740
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AnguseZhang
phyoung123
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There is a file, out.json, auto-generated by the program transformed from the input file when the program onset to tain the model, I set 'sel' to 'auto' in the input file, but it is assigned a value of 40 40 108, while the atomic ratio is 1:1:3. Does its value have to be proportional to the number of atoms? |
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Answered by
AnguseZhang
May 30, 2022
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No, it's not a must to set |
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phyoung123
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No, it's not a must to set
sel
proportional to the number of atoms.See https://docs.deepmodeling.com/projects/deepmd/en/master/troubleshooting/howtoset_sel.html?highlight=sel