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Create trajectory from Optimization steps
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Create trajectory from Optimization steps
Posted:
Tue Apr 29, 2014 6:08 pm
by
an5989
How might you go about creating a .traj file from the geometries after each optimization step (or say every 20th optimization step)?
Create trajectory from Optimization steps
Posted:
Wed Apr 30, 2014 6:57 am
by
lukasz.rzeznik
XDATCAR file contains atoms positions after each step. If I need movie I just operate on this file.