I’m trying to calculate the energy of Li2CO3 but have an issue of reproducing MP’s result. I can reproduce the energy of Na2O so I felt the Li2CO3 case is weird. Could you help me diagnose it? Thank you very much!
The task I am running is using PBE to calculate the static energy of Li2CO3 structure from task mp-1785933. My energy is -78.813433 eV while MP’s is -78.64 eV. So the energy difference is 15 meV/atom. I used the same input files downloaded with ‘calcs_reversed’ from mp-api. My input files are here Li2CO3_1785933_PBE_static.zip - Google Drive. The corresponding MP page is mp-3054: Li2CO3 (Monoclinic, C2/c, 15).