1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
|
digraph phonopy {
graph [bgcolor=transparent];
"Phonopy pre-process" [shape = box, style = filled];
"Phonopy post-process" [shape = box, style = filled];
"Force calc." [shape = octagon];
"Force-constant calc." [shape = octagon];
"Band structure" [shape = box];
"Mesh sampling" [shape = box];
"Atomic modulations" [shape = box];
"Thermal properties" [shape = box];
"DOS" [shape = box];
"PDOS" [shape = box];
"Mean square displacement" [shape = box];
"Specific q-point" [shape = box];
"Irreducible reps." [shape = box];
"Dynamic structure factor" [shape = box];
"Unit cell" -> "Phonopy pre-process";
"Supercell size" -> "Phonopy pre-process";
"Phonopy pre-process" -> Displacements;
Displacements -> "Force calc." [label = "(1)"];
"Phonopy pre-process" -> Supercell;
Supercell -> "Force calc." [label = "(1)"];
Supercell -> "Force-constant calc." [label = "(2)"];
"Force calc." -> "Force constants" [label = "(1)"];
"Force-constant calc." -> "Force constants" [label = "(2)"];
"Unit cell" -> "Phonopy post-process";
"Supercell size" -> "Phonopy post-process";
"Primitive cell size\n(optional)" -> "Phonopy post-process";
"Non-analytical term\ncorrection parameters\n(optional)" -> "Phonopy post-process";
"Force constants" -> "Phonopy post-process";
"Phonopy post-process" -> "Band structure";
"Phonopy post-process" -> "Mesh sampling";
"Phonopy post-process" -> "Specific q-point";
"Mesh sampling" -> "DOS";
"Mesh sampling" -> "PDOS";
"Mesh sampling" -> "Thermal properties";
"Mesh sampling" -> "Mean square displacement";
"Mean square displacement" -> "Dynamic structure factor";
"Specific q-point" -> "Dynamic structure factor";
"Specific q-point" -> "Atomic modulations";
"Specific q-point" -> "Irreducible reps.";
}
|
