[DFTB-Plus-User] How to specify electronic energy in the input?
vladimir.lipp at desy.de
Wed Aug 28 15:43:44 CEST 2019
I have my own molecular dynamics code and I am calling DFTB+ "static calculation" every time step to provide me the forces.
When calling DFTB+, one can specify the electron temperature in the Fermi distribution; however, in this case, DFTB+ assumes that the electronic temperature is constant and uses Mermin Free energy to calculate the forces. I do not want to have constant-temperature electrons, I rather need to specify their energy and get electron-energy-related forces. In other words, I need NVE ensemble for the electrons. Is this possible?
Thank you in advance for any response.
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