(2) Calculations of the band dispersion in the bcc structure, where the nonspin polarized collinear calculation with the lattice constant of 2.43 Ang. was performed using N_PBE19.vps, N6.0s2p2d1, and N6.0s3p3d2, 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 NbccBand.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)  




N7.0s2p2d1  1.119  221.9  221.7 
N7.0s3p3d2  1.118  223.0  222.7 
N7.0s3p3d2f1  1.117  223.2  222.9 
Other calc.  1.111 ^{a}  236.7^{a}   
Expt.  1.098^{b}  227^{b}   



