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[Bug]: DFT vs CHGNET relaxation #213

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msehabibur opened this issue Oct 29, 2024 · 0 comments
Open
2 of 4 tasks

[Bug]: DFT vs CHGNET relaxation #213

msehabibur opened this issue Oct 29, 2024 · 0 comments
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I have been trying to optimize this crystal—Cu2Ba0.5Zn0.5Sn0.5Zr0.5Te4 in the stannite phase. I am adding the DFT relaxed and fine-tuned CHGNET relaxed geometry. Can I ask, why the CHGNET optimizations performed so badly? 

geometries.zip

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@msehabibur msehabibur added the bug Something isn't working label Oct 29, 2024
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