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