[Wien] About the geometry optimization
yhzhao
yhzhao.mail at gmail.com
Sat Dec 25 16:48:03 CET 2010
Dear Prof. Blaha,
I want to optimize a slab structure. At the beginning, everything is ok.
However, after two steps,
the optimization stopped. Using "grep :FOR case.scf", it can be seen
much large force still, that is
several hundreds mRy/Bohr. The criterion of the force has been set as 2
mRy/Bohr.
Can you tell me what's the problem? Thanks a lot.
Regards,
Yonghong Zhao
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