(2) Calculations of the band dispersion in the fcc structure, where the non-spin polarized collinear calculation with the lattice constant of 3.92 Ang. was performed using Pt_PBE13.vps and Pt7.0-s2p2d2f1, 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 Ptfcc-Band.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) | |
Pt9.0-s2p2d2f1 | 2.394 | 3.233 | 3.230 |
Pt9.0-s4p3d2f2 | 2.378 | 3.344 | 3.340 |
Other calc. | 2.339 ^{a} | 3.33 ^{a} | |
Expt. | 2.333 ^{b} | 3.14 ^{b} |