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. 2022 Mar 16;13:1385. doi: 10.1038/s41467-022-29002-3

Table 2.

B0 (GPa), ER (eV/atom), and V0 (Å3/atom) for bulk Cd by KS-DFT and OF-DFT.

Method HCP FCC BCC SC
Cd B0 KS-PAW 40.8 41.0 34.5 29.2
KS-NLPP 67.4 66.2 66.1 39.8
WT-OEPP 148.2 138.8 147.1 74.8
WT-NLPPF 67.0 64.8 65.2 39.8
V0 KS-PAW 22.758 22.979 23.512 27.141
KS-NLPP 15.684 15.851 15.674 18.487
WT-OEPP 10.379 10.693 10.379 11.964
WT-NLPPF 15.702 16.027 15.763 18.878
ER KS-PAW 0.000 0.004 0.053 0.121
KS-NLPP 0.000 0.019 0.036 0.436
WT-OEPP 0.000 0.138 0.072 0.979
WT-NLPPF 0.000 0.036 0.056 0.451