mirror of https://github.com/phonopy/phonopy.git
49 lines
880 B
Plaintext
49 lines
880 B
Plaintext
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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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%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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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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