52 lines
1.1 KiB
Plaintext
52 lines
1.1 KiB
Plaintext
IO.Title Water static test, DZ, GridCutoff=50Ha
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IO.Coordinates H2O_coord.in
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IO.FractionalAtomicCoords F
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IO.Iprint 1
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IO.WriteOutToFile F
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General.DistanceUnits Angstrom
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IO.WriteOutToFile F
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Process.Job coo
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Process.CoordFormat cell
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## General Parameters
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General.NumberOfSpecies 2
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General.PartitionMethod Hilbert
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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.SCTolerance 1.0e-8
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minE.LTolerance 1.0e-6
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minE.MixedLSelfConsistent 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 2
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#Diag.MPMeshY 2
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#Diag.MPMeshZ 2
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DM.SolutionMethod ordern
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DM.L_range 12.0
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DM.InvSTolerance 0.1
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## Atomic Information
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# This first block should make the matrix multiplication
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# heavier numerically (each atom has more functions)
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#%block ChemicalSpeciesLabel
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#1 15.99 O_SZP
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#2 1.00 H_SZP
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#%endblock ChemicalSpeciesLabel
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# This second block is 8x faster and less heavy
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%block ChemicalSpeciesLabel
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1 15.99 O_SZ
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2 1.00 H_SZ
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%endblock ChemicalSpeciesLabel
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