Fig. 6. Performance of the standard exchange-correlation functionals GGA-PBE and LDA in predicting the melting point.

The DFT data for Cu are from ref. ¹⁶, for Al and Ni from ref. ¹⁷, for V, VW, and W from ref. ¹⁰. The black bars indicate the experimental melting points. The gray and light gray bars are the melting points extrapolated from the CALPHAD method (crossing points of the liquid and solid Gibbs energy corresponding to T₀ used in the CALPHAD community). Explicit experimental melting data is available for binary VW (gray bar). In contrast, for TaVCrW the extrapolated melting point from the calphad method (light gray bar) is an approximate theoretical prediction based on available binary alloys in the database.