1#Commands to run this example:
2
3head="
4SystemName          silicon
5SystemLabel         Si
6
7NumberOfSpecies     1
8
9%block ChemicalSpeciesLabel
10 1  14  Si
11%endblock ChemicalSpeciesLabel
12
13PAO.BasisSize       sz
14
15MeshCutoff         400.0 Ry
16
17MaxSCFIterations    50
18DM.MixingWeight      0.2
19DM.NumberPulay       3
20DM.Tolerance         1.d-4
21DM.UseSaveDM
22
23SolutionMethod       diagon
24
25WriteForces          .true.
26
27ElectronicTemperature  100 K
28
29AtomicCoordinatesFormat  Fractional
30"
31
32kgrid_uc="
33%block kgrid_Monkhorst_Pack
34   8   0   0  0.0
35   0   8   0  0.0
36   0   0   8  0.0
37%endblock Kgrid_Monkhorst_Pack
38"
39
40kgrid_sc="
41%block kgrid_Monkhorst_Pack
42   3   0   0  0.0
43   0   3   0  0.0
44   0   0   3  0.0
45%endblock Kgrid_Monkhorst_Pack
46"
47
48atoms_uc="
49NumberOfAtoms       2
50LatticeConstant     5.430 Ang
51%block LatticeVectors
52  0.000  0.500  0.500
53  0.500  0.000  0.500
54  0.500  0.500  0.000
55%endblock LatticeVectors
56
57%block AtomicCoordinatesAndAtomicSpecies
58    0.00    0.00    0.00   1 #  Si  1
59    0.25    0.25    0.25   1 #  Si  2
60%endblock AtomicCoordinatesAndAtomicSpecies
61"
62
63echo "$head" > Si.fdf
64echo "$kgrid_uc" >> Si.fdf
65echo "$atoms_uc" >> Si.fdf
66phonopy --siesta -d --dim="3 3 3" -c Si.fdf --amplitude=0.04
67mkdir disp-001
68cp Si.psf supercell-001.fdf disp-001
69cd disp-001
70echo "$head" > Si.fdf
71echo "$kgrid_sc" >> Si.fdf
72echo "LatticeConstant 1.0 Bohr">> Si.fdf
73echo "%include supercell-001.fdf" >> Si.fdf
74siesta < Si.fdf
75cd ..
76phonopy --siesta -f disp-001/Si.FA -c Si.fdf
77cat > band.conf << EOF
78ATOM_NAME = Si O
79DIM =  3 3 3
80BAND_POINTS = 100
81BAND = 1/2 1/2 1/2  0.0 0.0 0.0  0.0 1/2 1/2  1.0 1.0 1.0
82EOF
83phonopy --siesta -p band.conf -c Si.fdf
84