QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: dua.harkishan@yahoo.com on December 12, 2021, 07:25

Title: How to get Coordinates, Energy from AIMD run at each step
Post by: dua.harkishan@yahoo.com on December 12, 2021, 07:25

I have prepared an input for AIMD run of 20 steps. In the output file, I want to get the following information
lattice vector, coordinates, energy and stress tensor for each step.
However, from the input that I am running, I am not getting these information. And it seems a tedious task to get the coordinates and corresponding values from the movie tool at each snapshot. So kindly tell me how to obtain these values from the AIMD run. Attached with this message is the input file that I am running.

Title: Re: How to get Coordinates, Energy from AIMD run at each step
Post by: sureshko on December 21, 2021, 12:31

Please try the highlighted script from the manual page here https://docs.quantumatk.com/manual/Types/MDTrajectory/MDTrajectory.html#:~:text=import%20pylab%0A%0A%23%20Read,legend()%0A%0Apylab.show() using atkpython in a terminal. You should nlread the .hdf5 file containing the MDTrajectory object. This should give you access to the quantities you are looking for.