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47 lines
1.6 KiB
47 lines
1.6 KiB
InputFile /Users/danielpozsar/Downloads/nojij/Fe3GeTe2/monolayer/soc/lat3_791/Fe3GeTe2.fdf # comment test
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OutputFile ./Fe3GeTe2_fdf_test # comment test
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ScfXcfOrientation 0 0 1 # comment test
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# comment test
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%block XCF_Rotation # comment test
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1 0 0 0 1 0 0 0 1 # comment test
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0 1 0 1 0 0 0 0 1 # comment test
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0 0 1 1 0 0 0 1 0 # comment test
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%endblock XCFRotation # comment test
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%block MagneticEntities # comment test
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AtomShell 3 2
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AtomShell 4 2
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AtomShell 5 2
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%endblock MagneticEntities
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# Cluster 4 5 # this is a list of atoms
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# Atom 3 # this MUST BE one atom else error
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# AtomShell 3 2 # this is one atom and its shell sub-index
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# AtomShell 4 1 2 # this is one atom and its shell sub-index
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# AtomShell 5 2 # this is one atom and its shell sub-index
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# AtomOrbital 3 7 2 4 # this is one atom and its orbital sub-index
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# Orbitals 2 1 4 9 # this is a slice of orbital index
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%block Pairs # MagneticEntities index ai and aj, supercell offset
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0 1 0 0 0
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0 2 0 0 0
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1 2 0 0 0
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0 2 -1 -1 0 # comment test
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1 2 -1 -1 0
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0 2 -1 0 0
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1 2 -1 0 0
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1 2 -2 0 0
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1 2 -3 0 0 # comment test
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%endblock Pairs
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INTEGRAL.Kset 10
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INTEGRAL.Kdirs xy
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INTEGRAL.Ebot None # comment test
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INTEGRAL.Eset 600 # comment test
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INTEGRAL.Esetp 1000 # comment test
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GREEN.ParallelSolver False # comment test
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PadawanMode True # comment test |