38 lines
635 B
Plaintext
38 lines
635 B
Plaintext
IO.Title BTO perfect
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IO.Coordinates BTO_Ba_dz.in
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IO.FractionalCoordinates T
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IO.Iprint 0
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## General Parameters
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General.NumberOfSpecies 3
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General.CalcPol True
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General.PolDir 3
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## Moving Atoms
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AtomMove.TypeOfRun static
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## Basis Sets
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Basis.BasisSet PAOs
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## Energy Minimisation
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minE.SelfConsistent T
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minE.SCTolerance 1.0e-7
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SC.KerkerPreCondition T
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##Integration Grid
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Grid.GridCutoff 100
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## Finding Density Matrix
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DM.SolutionMethod diagon
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Diag.MPMesh T
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Diag.MPMeshX 1
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Diag.MPMeshY 1
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Diag.MPMeshZ 1
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## Atomic Information
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%block ChemicalSpeciesLabel
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1 137.327 Ba
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2 47.867 Ti
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3 15.999 O
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%endblock ChemicalSpeciesLabel
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