(2) Calculations of the band dispersion in the fcc structure, where the non-spin polarized collinear calculation with the lattice constant of 4.520 Ang. was performed using Mg_PBE13.vps and Mg7.0-s3p3d2, and the origin of the energy is taken to be the Fermi level. The input file used for the OpenMX calculations can be found at Mgfcc-Band.dat . For comparison the result by the Wien2k code is also shown, where the calculation was performed by default setting in the Ver. 10.1 of Wien2k except for the use of R_{MT} x K_{MAX} of 12.
Equilibrium bond length (Ang.) | Dipole moment (Debye) | Atomization energy (eV) | Atomization energy (couterpoise corrected) (eV) | |
Mg9.0-s3p3d2, O7.0-s3p3d2 | 1.760 | 7.10 | 3.04 | 3.04 |
Mg9.0-s4p3d3, O7.0-s3p3d2 | 1.755 | 7.08 | 3.10 | 3.10 |
Other calc. | 1.745 ^{a} | - | 2.66 ^{a} | |
Expt. | 1.749 ^{b} | 6.2 ^{c} | 2.56 ^{d} |