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gVallverdu / read_forces.py

Last active July 5, 2024 06:27

Read forces in an OUTCAR file using pymatgen

	# This is an example about how to read forces in an OUTCAR file
	#
	# The forces acting on each ions are provided in an OUTCAR file.
	# you can read the table using the Outcar.read_table_pattern() method
	# here are the working regex in order to read the forces.
	# At the end you get a multiple list with forces as float.
	# With last_one_only=False, the first index of the list is the ionic step,
	# the second is the atom index and the last is 0, 1 or 2 for f_x, f_y and f_z
	# respectively.
	#