C E (Ry) for GGA a (bohr) Gcut 5/10 6/12 7/14 8/16 LAPW 6.40 -1.234751 -1.281650 -1.285850 -1.286276 -1.287724 6.50 -1.252409 -1.299844 -1.303934 -1.304370 -1.304423 6.60 -1.265116 -1.311928 -1.315853 -1.316291 -1.315040 6.70 -1.270975 -1.318536 -1.322269 -1.322698 -1.320265 6.80 -1.270052 -1.320202 -1.323781 -1.324211 -1.320664 6.90 -1.267097 -1.317456 -1.320941 -1.321370 -1.316801 7.00 -1.260111 -1.310997 -1.314247 -1.314671 -1.309188 7.10 -1.249241 -1.301052 -1.304156 -1.304576 -1.298235 Parameters from Murnaghan fit: a_0 (Å) 3.58 3.59 3.59 3.59 3.58 B_0 (GPa) 437 422 424 424 429 C E (Ry) for LDA a (bohr) Gcut 5/10 6/12 7/14 8/16 LAPW 6.40 -1.395006 -1.444913 -1.449525 -1.449949 -1.458186 6.50 -1.408903 -1.459380 -1.463861 -1.464297 -1.471096 6.60 -1.418040 -1.467875 -1.472168 -1.472607 -1.478052 6.70 -1.420385 -1.471020 -1.475098 -1.475536 -1.479741 6.80 -1.415988 -1.469332 -1.473242 -1.473683 -1.476729 6.90 -1.409785 -1.463337 -1.467142 -1.467587 -1.469557 7.00 -1.399644 -1.453737 -1.457288 -1.457733 -1.458732 7.10 -1.385698 -1.440739 -1.444132 -1.444579 -1.444663 Parameters from Murnaghan fit: a_0 (Å) 3.54 3.55 3.55 3.55 3.54 B_0 (GPa) 486 454 457 457 464