MgSe E (Ry) for GGA a (bohr) Gcut 5/10 6/12 7/14 8/16 LAPW 9.90 -0.398167 -0.398167 -0.514313 -0.527024 -0.407661 10.00 -0.404091 -0.404091 -0.520049 -0.532737 -0.413117 10.10 -0.408080 -0.408080 -0.524341 -0.537018 -0.417236 10.20 -0.411386 -0.411386 -0.527326 -0.540019 -0.420100 10.30 -0.412904 -0.412904 -0.529133 -0.541837 -0.421773 10.40 -0.413395 -0.413395 -0.529860 -0.542548 -0.422384 10.50 -0.413489 -0.413489 -0.529605 -0.542301 -0.422065 10.60 -0.412409 -0.412409 -0.528434 -0.541121 -0.420717 10.70 -0.410352 -0.410352 -0.526430 -0.539102 -0.418690 Parameters from Murnaghan fit: a_0 (Å) 5.52 5.52 5.52 5.52 5.51 B_0 (GPa) 58 58 61 61 61 MgSe E (Ry) for LDA a (bohr) Gcut 5/10 6/12 7/14 8/16 LAPW 9.90 -0.484466 -0.484466 -0.600574 -0.613466 -0.497512 10.00 -0.487765 -0.487765 -0.603690 -0.616593 -0.500355 10.10 -0.489177 -0.489177 -0.605499 -0.618391 -0.501995 10.20 -0.490166 -0.490166 -0.606109 -0.618997 -0.502458 10.30 -0.489418 -0.489418 -0.605622 -0.618522 -0.501820 10.40 -0.487690 -0.487690 -0.604142 -0.617017 -0.500231 10.50 -0.485644 -0.485644 -0.601749 -0.614647 -0.497785 10.60 -0.482486 -0.482486 -0.598523 -0.611416 -0.494407 10.70 -0.478478 -0.478478 -0.594559 -0.607460 -0.490428 Parameters from Murnaghan fit: a_0 (Å) 5.40 5.40 5.40 5.40 5.39 B_0 (GPa) 69 69 70 70 69