17 lines
1.0 KiB
Plaintext
17 lines
1.0 KiB
Plaintext
Atomic vibrations in crystals are often conveniently described using the phonon
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model. In this model, the crystal potential is expanded into a Taylor series
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with respect to atomic displacements from their equilibrium positions, and the
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expansion coefficients are referred to as force constants.
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Predicting phonon properties through computer simulations is becoming
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increasingly popular, with the supercell approach being one of the techniques
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employed for phonon calculations. In this method, force constants are derived
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from datasets of atomic forces and displacements obtained from supercell
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snapshots, which feature various configurations of atomic displacements.
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While force constants possess specific symmetries, those computed from
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displacement-force datasets often do not adhere to these symmetries due to
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factors such as numerical noise or approximations used. Symfc is a software
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designed to compute force constants from displacement-force datasets in the
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supercell approach, ensuring they meet the required symmetry constraints.
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