bulk or surf and which cell_type #668
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AnguseZhang
McAlexDudu
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Hi~ I had some base question about select init_bulk or init_surf and the cell_type. Since I work on battery material of LiGePS, I choose init_bulk, but I am not sure I set super_cell and cell_type right. Could any suggestion? I choose from_poscar, and "super_cell": [1, 1, 1], |
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Answered by
AnguseZhang
Mar 15, 2022
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Would the settings in the paper "Deep potential generation scheme and simulation protocol for the Li 10 GeP 2 S 12-type superionic conductors" (https://pubmed.ncbi.nlm.nih.gov/33685134/) help ? |
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Would the settings in the paper "Deep potential generation scheme and simulation protocol for the Li 10 GeP 2 S 12-type superionic conductors" (https://pubmed.ncbi.nlm.nih.gov/33685134/) help ?