Table \ref{table:simulation:potxc} shows the lattice constants and cohesive energies obtained for the fully relaxed structures with respect to the utilized potential and XC functional.
As expected, cohesive energies are poorly reproduced by the LDA whereas the equilibrium lattice constants are in good agreement.
Using GGA together with the ultra-soft pseudopotential yields improved lattice constants and, more importantly, a very nice agreement of the cohesive energies to the experimental data.
Table \ref{table:simulation:potxc} shows the lattice constants and cohesive energies obtained for the fully relaxed structures with respect to the utilized potential and XC functional.
As expected, cohesive energies are poorly reproduced by the LDA whereas the equilibrium lattice constants are in good agreement.
Using GGA together with the ultra-soft pseudopotential yields improved lattice constants and, more importantly, a very nice agreement of the cohesive energies to the experimental data.