Create trajectory from Optimization steps
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an5989
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Create trajectory from Optimization steps
How might you go about creating a .traj file from the geometries after each optimization step (or say every 20th optimization step)?
Last edited by an5989 on Tue Apr 29, 2014 6:08 pm, edited 1 time in total.
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lukasz.rzeznik
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Create trajectory from Optimization steps
XDATCAR file contains atoms positions after each step. If I need movie I just operate on this file.
Last edited by lukasz.rzeznik on Wed Apr 30, 2014 6:57 am, edited 1 time in total.