Dear All, I have been trying to implement Sn structural phase transition in Quantum espresso, as in the following link: http://www.fisica.uniud.it/~giannozz/QE-Tutorial/tutorial_thermal.pdf
I have tried adjusting various parameters (UPF files, relaxation, k- and q-points, ecut-rho, etc) but my free-energy graphs never cross at the correct point. Maybe something wrong with the method I follow. Is there a tutorial available in QE, specifically for structural phase transition with temperature? I could also dispatch my calculations if one had the time to check. Thank you very much -- Eleftheria Gkogkosi Phd Student Applied Mathematics & Physics Dept. National Technical University of Athens _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
