I tried to check if I can reproduce the uncorrected_energy_per_atom of ZnO (mp-2229). From MPRester, I got -4.40398408 eV. pon running calculations with inputs obtained from mpr.materials.tasks.search([“mp-2229”], fields=[“orig_inputs”, “input”]), the result was -4.317 eV.
Despite adjusting parameters such as K-points and ENCUT, the outcome remained consistent. Additionally, employing the R2SCAN functional yielded a result of -4.318 eV.
The result is attached: mp-2229.zip (428.4 KB)
This is the data from mpr.materials.tasks.search: memo (8.9 KB)
I’m not sure about the source of this deviation. Could you provide any insights or advice on how to reproduce the results accurately? Any advice would be greatly appreciated.
Thank you!