[DFTB-Plus-User] Plot of the total energy vs. time evolution for DFTB/MD calculations
tandz at dlut.edu.cn
Thu Aug 24 09:37:10 CEST 2017
Dear DFTB+ users,
I am currently conducting DFTB/MD calculations for graphene materials. When analyzing the results, I have a problem. I don’t know how to plot the total energy vs. simulation time evolution. Can anyone tell me the solution? There are 10000 steps in my calculation. I want to check whether the dynamic system reaches equilibrium or not. Thanks a lot!
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