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