[DFTB-Plus-User] How to calculate the force distribution per atom?

jsxz jsxzzhangchao at 126.com
Thu Jan 21 08:56:29 CET 2016


Dear all,


I want to calculate the force distribution per atom by using the SCC-DFTB with the the VelocityVerlet method and draw the figure of force distribution , I do not know how to do it, please help me.


Thanks!


xiaobao
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