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@ -11,29 +11,29 @@ digraph phonopy {
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"DOS" [shape = box];
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"PDOS" [shape = box];
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"Mean square displacement" [shape = box];
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"Arbitrary q-point" [shape = box];
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"Specific q-point" [shape = box];
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"Irreducible reps." [shape = box];
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"Dynamic structure factor" [shape = box];
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"unit cell" -> "Phonopy pre-process";
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"supercell size" -> "Phonopy pre-process";
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"Phonopy pre-process" -> displacements;
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displacements -> "Force calc." [label = "(1)"];
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"Phonopy pre-process" -> supercell;
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supercell -> "Force calc." [label = "(1)"];
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supercell -> "Force-constant calc." [label = "(2)"];
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"Force calc." -> "force constants" [label = "(1)"];
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"Force-constant calc." -> "force constants" [label = "(2)"];
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"Unit cell" -> "Phonopy pre-process";
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"Supercell size" -> "Phonopy pre-process";
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"Phonopy pre-process" -> Displacements;
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Displacements -> "Force calc." [label = "(1)"];
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"Phonopy pre-process" -> Supercell;
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Supercell -> "Force calc." [label = "(1)"];
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Supercell -> "Force-constant calc." [label = "(2)"];
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"Force calc." -> "Force constants" [label = "(1)"];
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"Force-constant calc." -> "Force constants" [label = "(2)"];
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"unit cell" -> "Phonopy post-process";
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"supercell size" -> "Phonopy post-process";
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"primitive cell size" -> "Phonopy post-process";
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"Unit cell" -> "Phonopy post-process";
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"Supercell size" -> "Phonopy post-process";
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"Primitive cell size\n(optional)" -> "Phonopy post-process";
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"Non-analytical term\ncorrection parameters\n(optional)" -> "Phonopy post-process";
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"force constants" -> "Phonopy post-process";
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"Force constants" -> "Phonopy post-process";
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"Phonopy post-process" -> "Band structure";
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"Phonopy post-process" -> "Mesh sampling";
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"Phonopy post-process" -> "Arbitrary q-point";
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"Phonopy post-process" -> "Specific q-point";
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"Mesh sampling" -> "DOS";
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"Mesh sampling" -> "PDOS";
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@ -41,7 +41,7 @@ digraph phonopy {
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"Mesh sampling" -> "Mean square displacement";
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"Mean square displacement" -> "Dynamic structure factor";
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"Arbitrary q-point" -> "Dynamic structure factor";
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"Arbitrary q-point" -> "Atomic modulations";
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"Arbitrary q-point" -> "Irreducible reps.";
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"Specific q-point" -> "Dynamic structure factor";
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"Specific q-point" -> "Atomic modulations";
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"Specific q-point" -> "Irreducible reps.";
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}
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@ -14,7 +14,7 @@ octagons in the work flow). The boxes are jobs being done by phonopy,
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and the circles are input and intermediate output data structures.
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.. figure:: procedure.png
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:scale: 65
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:scale: 80
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:align: center
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Work flow of phonon calculation
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