[Pw_forum] convergence not achieved after 100 iteration for 24 atom cluster

project way project.way95 at gmail.com
Fri Oct 20 20:32:03 CEST 2017


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
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