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47 lines
936 B
47 lines
936 B
2 months ago
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InputFile /Users/danielpozsar/Downloads/nojij/Fe3GeTe2/monolayer/soc/lat3_791/Fe3GeTe2.fdf
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OutputFile ./Fe3GeTe2_notebook
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ScfOrientation [ 0 0 1 ]
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%block XCF_Rotation
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1 0 0
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0 1 0
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0 0 1
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%endblock XCFRotation
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%block XCF_Rotation
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0 1 0
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1 0 0
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0 0 1
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%endblock XCFRotation
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%block XCF_Rotation
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0 0 1
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1 0 0
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0 1 0
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%endblock XCFRotation
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%block MagneticEntites # atom index and orbital index
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3 2
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4 2
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5 2
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%endblock MagneticEntites
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%Pairsblock # MagneticEntites 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
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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
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%endPairsblock
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INTEGRAL.Kset 3
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INTEGRAL.Kdirs xy
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INTEGRAL.Ebot -13
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INTEGRAL.Eset 300
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INTEGRAL.Esetp 1000
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