(2) Calculations of the band dispersion in the fcc structure, where the nonspin polarized collinear calculation with the lattice constant of 3.92 Ang. was performed using Pt_PBE19.vps and Pt7.0s2p2d2f1, 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 PtfccBand.dat . For comparison the result by the Wien2k code is also shown, where the calculation was performed by default setting in the Ver. 9.1 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)  




Pt9.0s2p2d2f1  2.394  3.233  3.230 
Pt9.0s4p3d2f2  2.378  3.344  3.340 
Other calc.  2.339 ^{a}  3.33 ^{a}   
Expt.  2.333 ^{b}  3.14 ^{b}   



