[DFTB-Plus-User] How to get the each 1-shell (s, p, d, etc) for every step
jsxzzhangchao at 126.com
Wed May 1 03:32:30 CEST 2013
I want to obtain the number of electrons on each 1-shell (s,p,d, etc.) and each orbital (s,px,py,pz,...) for every step in MD run, as well as the contribution of each atom to the total energy for every setp.
Since the file detailed.out only contains the detailed information about the last step in MD run,
how to get the detailed information for every step.
In md.out, there are only Pressure, Potential energy, MD Kinetic energy, Total MD energy and MD tempereture,
I do not know how to obtain other quantities.
Any comment or suggestion is appreciated.
Most of the relevant quantities are stored in md.out, where it is
present for all time steps per default.
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