[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.

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20171020/66ad9b69/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: zno.png
Type: image/png
Size: 58680 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20171020/66ad9b69/attachment.png>

More information about the users mailing list