(2) Calculations of the band dispersion in the bcc structure, where the non-spin polarized collinear calculation with the lattice constant of 3.37 Ang. was performed using As_PBE11.vps, As7.0-s2p2d2f1, and As7.0-s3p3d3f2, 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 Asbcc-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) | |
As9.0-s2p2d2f1 | 2.152 | 3.924 | 3.916 |
As9.0-s3p3d3f2 | 2.142 | 4.000 | 3.988 |
Other calc. | 2.142 ^{a} | 4.074 ^{a} | |
Expt. | 2.103^{b} | 3.95^{b} |