[DFTB-Plus-User] How to use Waveplot in time-dependent calculations like Verlet or ElectronDynamics

[Wanzhen]

Dear all,



I’m doing time-dependent calculations using ElectronDynamics and I want to obtain the DFT-density-like charge densities on girds at each timestep.


I’ve read the instructions about Waveplot that both DetailedXml and EigenvecBin files are required to output the .cube file. So my question is how to obtain time-dependent .xml and eigenvec.bin files so that time-dependent  .cube files could be generated.


Also, I guess this is a question for calculations like molecular dynamics, does anyone have any ideas?


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


Best,
Wanzhen

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