(2) Calculations of the band dispersion of NaF in the rock salt structure, where the non-spin polarized collinear calculation with the lattice constant of 4.62 Ang. was performed using Na_PBE.vps, F_PBE11.vps, Na9.0-s3p2d1, and F6.0-s2p2d1, and the origin of the energy is taken to be the top of the valence band. The input file used for the OpenMX calculations can be found at NaF-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) | |
F7.0-s3p3d2 | 1.455 | 2.406 | 2.399 |
F7.0-s4p4d4f3 | 1.432 | 2.615 | 2.602 |
Other calc. | 1.430 ^{a} | 2.236 ^{a} | |
Expt. | 1.412 ^{b} | 1.6 ^{b} |