Ground-state cohesive energy calculated using pymatgen is very different from the one reported in reference. #3770
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hongyi-zhao
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According to the tutorial here, I tried to calculate the ground-state cohesive energy of Au using pymatgen as follows:
But this result differs greatly from the one reported in the reference mentioned in the above tutorial, as shown below:
Any hints or explanations for this discrepancy will be helpful.
Regards,
Zhao
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