(2) Calculations of the band dispersion in the fcc structure, where the nonspin polarized collinear calculation with the lattice constant of 4.60 Ang. was performed using Sc_PBE19.vps and Sc7.0s4p3d2, 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 ScfccBand.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)  




Sc9.0s4p3d2  2.647  1.890  1.854 
Sc9.0s4p3d3f1  2.644  1.912  1.871 
Other calc.  2.58 ^{a}  2.34 ^{a}   
Expt.  1.665 ^{b}    



