Fig. 1
Total energy (data point) as a function of the volume interpolated by Murnaghan equation of state (fitted line) for fcc, hcp, and bcc structures. The equilibrium lattice parameters are \(a_{fcc} = 7.701\), \(a_{hcp} = 5.450\), and \(a_{bcc} = 6.119\) Bohr, corresponding to the solid densities of \(\rho _{fcc} = 19.331\), \(\rho _{hcp} = 19.314\), and \(\rho _{bcc} = 19.272\) g/\(\hbox {cm}^3\), respectively. The energies were obtained at an electronic temperature of 60 meV. Energies are with respect to the energy of a single atom generated by the pseudopotential.
