Questions about the init_bulk stage #1702
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jaejae9804
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Thanks in advance for checking out my discussion to everyone.
Up until now, Ive though that the dpgen init_bulk function takes into account the random occupation of the species in interest. Specifically saying, say for example I have AlMg-FCC 2x2x2 supercell consisting with 32 atoms in maximum. If run dpgen init_bulk with it, then it will create 00.place_ele folder with sys-- folders with POSCAR files each considering different composition, but no random occupations. What Ive been thinking is that the 2 stage, which takes into account the perturbation and scale factors, would consider the random occupation of constituent atoms, but I think I was wrong and only the cell*atomic position perturbations are applied. So the question is, are there any tools I can use to generate randomly occupied structures at a fixed composition? or is it already considered in the init_bulk procedure?
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