(2) Calculations of the band dispersion in the fcc structure, where the non-spin polarized collinear calculation with the lattice constant of 5.580 Ang. was performed using Ca_PBE11.vps and Ca9.0-s4p3d2, 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 Cafcc-Band.dat . For comparison the result by the Wien2k code is also shown, where the calculation was performed by default setting in the Ver. 9.1 of Wien2k except for the use of R_{MT} x K_{MAX} of 12.
Equilibrium bond length (Ang.) | Atomization energy (eV) | Atomization energy (couterpoise corrected) (eV) | |
Ca11.0-s4p3d2, O6.0-s3p2d2 | 1.827 | 5.359 | 5.326 |
Ca11.0-s4p3d3f1, O6.0-s3p2d2 | 1.818 | 5.431 | 5.392 |
Other calc. | 1.816 ^{a} | 5.15 ^{a} | |
Expt. | 1.822 ^{b} | >4.80 ^{b} |