(2) Calculations of the band dispersion in the bcc structure, where the nonspin polarized collinear calculation with the lattice constant of 3.491 Ang. was performed using Li_PBE19.vps, Li8.0s3p2, and Li8.0s3p3d2, 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 LibccBand.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.
(3) Calculations of the total energy as a function of lattice constant of LiCl in the rock salt structure, where the total energy is plotted relative to the minimum energy for each case. a_{0} and B_{0} are the equilibrium lattice constant and bulk modulus obtained by fitting to the Murnaghan equation of state. The difference between Cl7.0s2p2d1 and Cl7.0s3p3d2 in the total energy at the minimum point is 0.0112 eV/atom, where Li8.0s3p2d1 was used as basis functions for Li for both the cases. An input file used for the OpenMX calculations can be found at LiClEvsV.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 (kcal/mol)  Atomization energy (couterpoise corrected) (kcal/mol)  




Li10.0s3p2  2.741  20.1  19.8 
Li10.0s3p3d2  2.731  20.4  20.1 
Other calc.  2.730^{a}  19.9^{b}  
Expt.  2.673^{c}  24.4^{d}  



