(2) Calculations of the band dispersion in the fcc structure, where the non-spin polarized collinear calculation with the lattice constant of 4.05 Ang. was performed using Al_PBE13.vps and Al7.0-s3p3d2, 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 Alfcc-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) | |
Al9.0-s3p3d2 | 2.641 | 1.818 | 1.744 |
Al9.0-s4p4d2 | 2.640 | 1.820 | 1.745 |
Other calc. | 2.636 ^{a} | ^{} | |
Expt. | 2.466 ^{b} | ^{} |