(2) Calculations of the band dispersion in the bcc structure, where the non-spin polarized collinear calculation with the lattice constant of 3.443 Ang. was performed using Se_PBE13.vps and Se7.0-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 Sebcc-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) | |
Se9.0-s3p3d2f1 | 2.236 | 4.073 | 4.069 |
Se9.0-s4p3d3f2 | 2.221 | 4.173 | 4.166 |
Other calc. | 2.2 ^{a} | 3.75 ^{a} | |
Expt. | 2.17 ^{b} | 3.410 ^{b} |