How to prepare sys_configs? #664
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AnguseZhang
McAlexDudu
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Hi~ as I saw some examples of param.json, sys_configs contain many POSCAR. What's the difference between them and how can I prepare them? |
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Answered by
AnguseZhang
Mar 12, 2022
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They serve as initial structures for MD simulations in |
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Thanks! |
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McAlexDudu
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They serve as initial structures for MD simulations in
model_devi. One way is to generate viadpgen init_bulk. As for how it works, I would suggest refer to Figure 1 in "PHYSICAL REVIEW MATERIALS 3, 023804 (2019)" .