[DFTB-Plus-User] Energy not conserved using Ehrenfest dynamics

[Wanzhen]

Dear all,

        I’ve performed calculations that H atoms irradiate graphene using Ehrenfest dynamics in DFTB+. However, some calculations show errors of non-conserved total energy. And according to the output energyvst.dat (plotted in totalE.png), total energy increases ~0.8H (21.78 eV), which is unacceptable.

       The input and output files are supplied in the attachment.

       Thanks a lot for your reading and I’m looking forward to any responses.

Best,
Wanzhen

---------------------------------------------
Wanzhen He, Ph.D. Candidate
Department of Engineering Mechanics
Tsinghua University
Beijing, China
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