(2) Calculations of the band dispersion in the bcc structure, where the nonspin polarized collinear calculation with the lattice constant of 3.443 Ang. was performed using Se_PBE19.vps and Se7.0s3p3d2f1, 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 SebccBand.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)  




Se9.0s3p3d2f1  2.236  4.073  4.069 
Se9.0s4p3d3f2  2.221  4.173  4.166 
Other calc.  2.2 ^{a}  3.75 ^{a}   
Expt.  2.17 ^{b}  3.410 ^{b}   



