(2) Calculations of the band dispersion in the fcc structure, where the nonspin polarized collinear calculation with the lattice constant of 3.50 Ang. was performed using Mn_PBE19.vps and Mn6.0s3p3d3, 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 MnfccBand.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 14.





Equilibrium bond length (Ang.)  Dipole moment (Debye)  Atomization energy (eV)  Atomization energy (couterpoise corrected) (eV)  





Mn10.0s3p3d3, O7.0s3p3d2  1.634  4.68  4.99  4.98 
Mn10.0s3p3d3f1, O7.0s3p3d2  1.634  4.68  5.01  5.00 
Other calc.  1.635 ^{a}    4.99^{a}   
Expt.  1.648^{b}    3.70^{b}   




