Dear Giuseppe, Thank you very much for your help, I was really stuck.
I have another question about the linear response approach, in fact I successfully got the liner behavior of alpha=f(dn) and alpha=f(dn0) on conventional cell, with a very good value of U with respect to the literature, now when I move to supercell (2x2x2) the linearity is broken !!! Any idea about this issue? P.S: The convergence criterion's are well tested in addition to cell and atomic positions are relaxed _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
