(2) Calculations of the band dispersion in the bcc structure, where the non-spin polarized collinear calculation with the lattice constant of 3.08 Ang. was performed using P_PBE13.vps and P7.0-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 Pbcc-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) | |
P9.0-s3p3d2f1 | 1.932 | 4.86 | 4.86 |
P9.0-s4p3d3f2 | 1.926 | 4.96 | 4.95 |
Other calc. | 1.908 ^{a} | 5.22 ^{a} | |
Expt. | 1.894 ^{b} | 5.09 ^{b} |