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Use 0.01 for atom displacement default in phonon calcs (#1209)
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Andrew-S-Rosen committed Nov 15, 2023
1 parent eaf18e9 commit ef9ec50
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Showing 2 changed files with 2 additions and 2 deletions.
2 changes: 1 addition & 1 deletion src/quacc/recipes/common/phonons.py
Original file line number Diff line number Diff line change
Expand Up @@ -30,7 +30,7 @@ def phonon_flow(
atoms: Atoms,
static_job: Job,
supercell_matrix: ArrayLike = ((2, 0, 0), (0, 2, 0), (0, 0, 2)),
atom_disp: float = 0.015,
atom_disp: float = 0.01,
t_step: float = 10,
t_min: float = 0,
t_max: float = 1000,
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2 changes: 1 addition & 1 deletion src/quacc/recipes/emt/phonons.py
Original file line number Diff line number Diff line change
Expand Up @@ -21,7 +21,7 @@
def phonon_flow(
atoms: Atoms,
supercell_matrix: ArrayLike = ((2, 0, 0), (0, 2, 0), (0, 0, 2)),
atom_disp: float = 0.015,
atom_disp: float = 0.01,
t_step: float = 10,
t_min: float = 0,
t_max: float = 1000,
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