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phonopy/example/LiF-nosym
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Atsushi Togo f2f7b6a064 Update examples to recommend phonopy-load 2024-08-12 15:30:57 +09:00
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BORN Commit version 1.6.3 2012-12-11 17:15:20 +09:00
FORCE_SETS Refactoring using formatter 2021-10-17 08:11:06 +09:00
POSCAR-unitcell Update examples to recommend phonopy-load 2024-08-12 15:30:57 +09:00
README.md Update examples to recommend phonopy-load 2024-08-12 15:30:57 +09:00

README.md

LiF with --nosym option

This is an example of using --nosym option in LiF.

If non-analytical term correction is used, BORN file has to be created without considering symmetry. In the case of this example, 8 Born effective charge tensors (lines) have to be written in BORN file.

The displacements are created by

% phonopy -d --dim="2 2 2" --nosym -c POSCAR-unitcell

48 POSCARs are created. FORCE_SETS is created from the forces on atoms of these structures. Then DOS is calculated by

% phonopy-load --mesh 50 --nosym -p