for atom trajectory

[SUN123RAY]

hi
Thanks for writing such a useful script. I am more interested in atom trajectories or 2D/3D probability distribution from VASP files (such as XDATCAR). Can you please help me how to proceed for that or which of your scripts will work for this?

[PytLab]

Hi, for atom trajectories from XDATCAR, you can use the XdatCar class in VASPy:

For 2D/3D probability distributions, you can collect coordinates across frames and compute histograms with numpy. The scripts/ directory also contains example scripts for MD visualization. If you need more specific functionality, feel free to describe your use case in more detail.

[PytLab]

Hi, for atom trajectories from XDATCAR, you can use the XdatCar class in VASPy:

from vaspy.atomco import XdatCar

xdatcar = XdatCar(filename='XDATCAR')
for i in range(xdatcar.nframe):
    coords = xdatcar.get_frame(i)
    # do something with this frame

For 2D/3D probability distributions, collect coordinates across frames and compute histograms with numpy. The scripts/ directory contains MD visualization examples. Feel free to describe your specific use case in more detail.