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Possible bug in stress calculation with NEP and DFT-D3

#1340Closedshashikant193 创建于 2026-02-05
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shashikant193commented
I was trying to calculate elastic constant of silver bulk using nep89 with DFT-D3. The elastic constant never converges with respect to the strain. To investigate further, I checked the consistency of stress and energy. I found that they are not consistent when the system is fully relaxed (ie zero stress), and are only consistent when stress is large (>0.1 eV/A^3).
关闭于 2026-03-08 2 条评论