Dear Mattioli, I'd Applied Uin=2.65eV in case of 1.0d-20, and I got now dn and dn0 linear w.r.t to alpha. (so happy with that) But now I am little confused about the details, does the Uin must be applied only on the perturbed atom each time or in all the atoms, in the other hand I got Uout=.00002 does it mean it converged? Thank you so much for your help.
Youssef Aharbil, Laboratory of Physics and Chemistry of Materials Faculty of sciences Ben msik, Casablanca Morocco
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
