Dear QE users I simulate a cluster of Zn12O12 , but when i want to perform relaxation, convergence not achieved. estimated self accuracy energies are large and dont converge. I adjust mixing beta from 0.2 to 0.7 , and method of diagonalization from "cg" to "david" but didnt affect.
the structure image is attached. Regards
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
