(2) Calculations of the band dispersion in the fcc structure, where the nonspin polarized collinear calculation with the lattice constant of 4.05 Ang. was performed using Al_PBE19.vps and Al7.0s3p3d2, 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 AlfccBand.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)  




Al9.0s3p3d2  2.641  1.818  1.744 
Al9.0s4p4d2  2.640  1.820  1.745 
Other calc.  2.636 ^{a}   ^{}   
Expt.  2.466 ^{b}   ^{}   



