(2) Calculations of the band dispersion in the bcc structure, where the non-spin polarized collinear calculation with the lattice constant of 2.43 Ang. was performed using N_PBE13.vps, N6.0-s2p2d1, and N6.0-s3p3d2, 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 Nbcc-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 (kcal/mol) | Atomization energy (couterpoise corrected) (kcal/mol) | |
N7.0-s2p2d1 | 1.119 | 221.9 | 221.7 |
N7.0-s3p3d2 | 1.118 | 223.0 | 222.7 |
N7.0-s3p3d2f1 | 1.117 | 223.2 | 222.9 |
Other calc. | 1.111 ^{a} | 236.7^{a} | |
Expt. | 1.098^{b} | 227^{b} |