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#Commands to run this example:
head="
SystemName silicon
SystemLabel Si
NumberOfSpecies 1
%block ChemicalSpeciesLabel
1 14 Si
%endblock ChemicalSpeciesLabel
PAO.BasisSize sz
MeshCutoff 400.0 Ry
MaxSCFIterations 50
DM.MixingWeight 0.2
DM.NumberPulay 3
DM.Tolerance 1.d-4
DM.UseSaveDM
SolutionMethod diagon
WriteForces .true.
ElectronicTemperature 100 K
AtomicCoordinatesFormat Fractional
"
kgrid_uc="
%block kgrid_Monkhorst_Pack
8 0 0 0.0
0 8 0 0.0
0 0 8 0.0
%endblock Kgrid_Monkhorst_Pack
"
kgrid_sc="
%block kgrid_Monkhorst_Pack
3 0 0 0.0
0 3 0 0.0
0 0 3 0.0
%endblock Kgrid_Monkhorst_Pack
"
atoms_uc="
NumberOfAtoms 2
LatticeConstant 5.430 Ang
%block LatticeVectors
0.000 0.500 0.500
0.500 0.000 0.500
0.500 0.500 0.000
%endblock LatticeVectors
%block AtomicCoordinatesAndAtomicSpecies
0.00 0.00 0.00 1 # Si 1
0.25 0.25 0.25 1 # Si 2
%endblock AtomicCoordinatesAndAtomicSpecies
"
echo "$head" > Si.fdf
echo "$kgrid_uc" >> Si.fdf
echo "$atoms_uc" >> Si.fdf
phonopy --siesta -d --dim="3 3 3" -c Si.fdf --amplitude=0.04
mkdir disp-001
cp Si.psf supercell-001.fdf disp-001
cd disp-001
echo "$head" > Si.fdf
echo "$kgrid_sc" >> Si.fdf
echo "LatticeConstant 1.0 Bohr">> Si.fdf
echo "%include supercell-001.fdf" >> Si.fdf
siesta < Si.fdf
cd ..
phonopy --siesta -f disp-001/Si.FA -c Si.fdf
cat > band.conf << EOF
ATOM_NAME = Si O
DIM = 3 3 3
BAND_POINTS = 100
BAND = 1/2 1/2 1/2 0.0 0.0 0.0 0.0 1/2 1/2 1.0 1.0 1.0
EOF
phonopy --siesta -p band.conf -c Si.fdf
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