(2) Calculations of the band dispersion in the fcc structure, where the nonspin polarized collinear calculation with the lattice constant of 5.580 Ang. was performed using Ca_PBE19.vps and Ca9.0s4p3d2, 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 CafccBand.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)  




Ca11.0s4p3d2, O6.0s3p2d2  1.827  5.359  5.326 
Ca11.0s4p3d3f1, O6.0s3p2d2  1.818  5.431  5.392 
Other calc.  1.816 ^{a}  5.15 ^{a}   
Expt.  1.822 ^{b}  >4.80 ^{b}   



