(2) Calculations of the band dispersion in the bcc structure, where the nonspin polarized collinear calculation with the lattice constant of 4.10 Ang. was performed using S_PBE19.vps and S7.0s3p3d2f1, 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 SbccBand.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)  




S9.0s3p3d2f1  1.983  4.708  4.702 
S9.0s4p3d3f2  1.973  4.809  4.801 
Other calc.  1.916 ^{a}  4.944 ^{a}   
Expt.  1.889 ^{b}  4.41 ^{c}   



