(2) Calculations of the band dispersion in the bcc structure, where the non-spin polarized collinear calculation with the lattice constant of 3.491 Ang. was performed using Li_PBE13.vps, Li8.0-s3p2, and Li8.0-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 Libcc-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.
(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 Cl7.0-s2p2d1 and Cl7.0-s3p3d2 in the total energy at the minimum point is 0.0112 eV/atom, where Li8.0-s3p2d1 was used as basis functions for Li for both the cases. An input file used for the OpenMX calculations can be found at LiCl-EvsV.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) | |
Li10.0-s3p2 | 2.741 | 20.1 | 19.8 |
Li10.0-s3p3d2 | 2.731 | 20.4 | 20.1 |
Other calc. | 2.730^{a} | 19.9^{b} | |
Expt. | 2.673^{c} | 24.4^{d} |