[Pw_forum] about convergence issue for Iridium
ssardar at iiserb.ac.in
Wed May 18 11:00:20 CEST 2016
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
If any kind of suggestion is there,then
please inform me .
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the users