(2) Calculations of the band dispersion in the bcc structure, where the non-spin polarized collinear calculation with the lattice constant of 4.10 Ang. was performed using S_PBE11.vps and S7.0-s3p3d2f1, 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 Sbcc-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.) | Atomization energy (eV) | Atomization energy (couterpoise corrected) (eV) | |
S9.0-s3p3d2f1 | 1.983 | 4.708 | 4.702 |
S9.0-s4p3d3f2 | 1.973 | 4.809 | 4.801 |
Other calc. | 1.916 ^{a} | 4.944 ^{a} | |
Expt. | 1.889 ^{b} | 4.41 ^{c} |