BUBBLE + SCPH with deformed structures #291
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Dear Dr. Tadano, We are exploring some external optimizations of our material's structure and calculating its energy with ALAMODE on the SCPH level and relaxation (to allow imposing the strain and displacement fields). However, we'd like to include bubble corrections, even though it's not possible on a relaxation calculation. I would like to know if there is any way to combine the bubble correction with a deformed structure (from the strain and displacement fields). Best regards, |
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Replies: 1 comment
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In principle, it is possible to consider the bubble correction to the dynamical matrix after optimizing the crystal structures within the SCPH level. However, we have not implemented that option in the current version. Let me think about it how feasible the implementation is. |
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In principle, it is possible to consider the bubble correction to the dynamical matrix after optimizing the crystal structures within the SCPH level. However, we have not implemented that option in the current version. Let me think about it how feasible the implementation is.