My Community

Dear VASP users,

I am interested in calculating the total dipole moment of my simulation cell as a function of time. In order to accomplish this I would need to output or print the total dipole moment during a DFT-MD simulation.

I have been successful in printing the total dipole moment to the OUTCAR file in static simulations, but I need to print the total dipole moment every few time steps during the MD simulation.

Are there any ideas on how to accomplish this? Your help is greatly appreciated.

Thanks,
Adib Samin

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Adib Samin, PhD
Postdoctoral Researcher
The Ohio State University

In the current version of vasp the calculation of the dipole moment in individual steps
of the MD is not accomplished.