41 lines
802 B
Plaintext
41 lines
802 B
Plaintext
#sample DFTB+ script to run this test code
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Geometry = GenFormat {
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<<< "lammps.gen"
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}
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Driver = {
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}
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Hamiltonian = DFTB {
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LAMMPS = Yes # keyword to print energy, forces, and stress tensor to file(results.out)
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SCC = No
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MaxAngularMomentum = {
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C = "p"
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}
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Charge = 0.0
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Eigensolver = Standard {}
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Filling = Fermi {
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Temperature [Kelvin] = 298.0
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}
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SlaterKosterFiles = Type2FileNames {
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Prefix = "~/slako/mio-1-1/" # the user must define the location of the skf files
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Separator = "-"
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Suffix = ".skf"
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LowerCaseTypeName = No
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}
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KPointsAndWeights = {
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0.0000000000000 0.0000000000000 0.0000000000000 1.00000000000000
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}
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}
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Options = {
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CalculateForces = Yes
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WriteDetailedOut = No
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WriteBandOut = No
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RandomSeed = 12345
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}
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ParserOptions = {
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ParserVersion = 3
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}
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