[Pw_forum] about convergence issue for Iridium

Suman Sardar ssardar at iiserb.ac.in
Wed May 18 11:00:20 CEST 2016

Dear All,
    Recently I am working on Iridium based sample(CaIrO3).But the problem
is about convergence issue.It is taking 100 iteration by default .so
obviously it is wrong.I am using  Full Relativistic Pseudopotential for
Ir.I have tried with different mixing bita from .1 to .7 but the problems
remain same.
                                If any kind of suggestion is there,then
please inform me .

Thanking you,

Suman Sardar
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160518/7ace1ea3/attachment.html>

More information about the users mailing list