[Wien] A quick question about the force convergence

Hu, Wenhao wenhao-hu at uiowa.edu
Thu Jan 23 22:58:45 CET 2014


Dear all:

I have a quick question about the force convergence which I can't find an answer anywhere in the user guide. I wonder whether the force we're talking about here is the largest force on a particular atom in the unit cell or some other force. The reason why I propose this question is that I found the forces on some atoms are way larger than 0.5 mRy/a.u. even after the calculation reached the convergence.

Thank you in advance for any helpful advises.
Wenhao





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