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(workflow)=
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# Workflow
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Phono3py calculate phonon-phonon interaction related properties. Diagram shown
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below illustrates workflow of lattice thermal conductivity (LTC) calculation.
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The other properties such as spectral function can be calculated in similar
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workflow.
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The LTC calculation is performed by the following three steps:
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1. Calculation of supercell-force sets (force-sets)
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2. Calculation of force constants (FC)
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3. Calculation of lattice thermal conductivity (LTC)
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Users will call phono3py at each step with at least unit cell and supercell
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matrix, which define the supercell model, as inputs.
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In the first step, supercell and sets of atomic displacements are generated,
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where we call the sets of the displacements as "displacement dataset".
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Supercells with displacements are built from them. Then forces of the supercell
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models are calculated using a force calculator such as first-principles
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calculation code, which we call "force sets".
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In the second step, second and third order force constants (fc2 and fc3) are
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computed from the displacement datasets and force sets obtained in the first
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step.
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In the third step, the force constants obtained in the second step are used to
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calculate lattice thermal conductivity. When the input unit cell is not a
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primitive cell, primitive cell matrix is required to be given. Long-range
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dipole-dipole interaction can be included when parameters for non-analytical
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term correction (NAC) are provided.
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```{figure} procedure.png
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:align: center
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Work flow of lattice thermal conductivity calculation
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```
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