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Terrible bug in the stress tensor
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Modules/Ensemble.py

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -1804,7 +1804,7 @@ def get_stress_tensor(self, offset_stress = None, add_centroid_contrib = False,
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nat = super_dyn.structure.N_atoms
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# Volume bohr^3
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volume = np.linalg.det(super_dyn.structure.unit_cell) * __A_TO_BOHR__**3
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volume = super_dyn.structure.get_volume() * __A_TO_BOHR__**3
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# Get the correctly shaped polarization vectors

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