"Atomic" Units?

  • jdmoore
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7 years 9 months ago #178 by jdmoore
Hello,

What exactly is the atomic unit of energy in the output file for the initial energy out?

Is it Hartree, eV, etc? It appears it is just a factor of 100? So for example the total energy output in the *prp appears to be the "atomic" unit energy divided by 100?

I'm trying to match up energies to LAMMPS so I can check my force-field input.

Thanks.

Josh

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7 years 9 months ago #179 by jdmoore
Found all the conversions in global_variables.f90

Atomic energy is in amu A^2/ ps^2. It is indeed a factor of 100.
The following user(s) said Thank You: ryangmullen

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