Yuen Tai Fu (Tommy) Yuen-Tai-Fu
gVallverdu
/ read_forces.py
Last active
July 5, 2024 06:27
Read forces in an OUTCAR file using pymatgen
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| # 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. | |
| # |