(2) Calculations of the band dispersion in the fcc structure, where the nonspin polarized collinear calculation with the lattice constant of 4.520 Ang. was performed using Mg_PBE19.vps and Mg7.0s3p3d2, 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 MgfccBand.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)  





Mg9.0s3p3d2, O7.0s3p3d2  1.760  7.10  3.04  3.04 
Mg9.0s4p3d3, O7.0s3p3d2  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}   




