(2) Calculations of the band dispersion in the bcc structure, where the nonspin polarized collinear calculation with the lattice constant of 3.08 Ang. was performed using P_PBE19.vps and P7.0s3p3d2f1, 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 PbccBand.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)  




P9.0s3p3d2f1  1.932  4.86  4.86 
P9.0s4p3d3f2  1.926  4.96  4.95 
Other calc.  1.908 ^{a}  5.22 ^{a}   
Expt.  1.894 ^{b}  5.09 ^{b}   



