27 lines
398 B
Plaintext
27 lines
398 B
Plaintext
# Input/Output
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IO.Title Bulk Si 8 atoms static
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IO.Coordinates ionpos.dat
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IO.Iprint 0
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# General Parameters
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General.NumberOfSpecies 1
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# Specify species
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%block ChemicalSpeciesLabel
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1 28.0850 Si_SZ
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%endblock
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# Moving Atoms
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AtomMove.TypeOfRun static
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# Finding the density matrix
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DM.SolutionMethod diagon
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# k-points
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Diag.GammaCentred T
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Diag.MPMesh T
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Diag.MPMeshX 2
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Diag.MPMeshY 2
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Diag.MPMeshZ 2
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