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33 lines
2.1 KiB
33 lines
2.1 KiB
2 months ago
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================================================================================================================================================================
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Input file:
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/Users/danielpozsar/Downloads/nojij/Fe3GeTe2/monolayer/soc/lat3_791/Fe3GeTe2.fdf
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Output file:
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./Fe3GeTe2_benchmark_on_15k_300eset_orb_test.pickle
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Number of nodes in the parallel cluster: 1
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================================================================================================================================================================
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Cell [Ang]:
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[[ 3.79100000e+00 0.00000000e+00 0.00000000e+00]
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[-1.89550000e+00 3.28310231e+00 0.00000000e+00]
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[ 1.25954923e-15 2.18160327e-15 2.05700000e+01]]
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================================================================================================================================================================
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DFT axis:
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[0 0 1]
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Quantization axis and perpendicular rotation directions:
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[1 0 0] --» [array([0, 1, 0]), array([0, 0, 1])]
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[0 1 0] --» [array([1, 0, 0]), array([0, 0, 1])]
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[0 0 1] --» [array([1, 0, 0]), array([0, 1, 0])]
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================================================================================================================================================================
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Parameters for the contour integral:
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Number of k points: 15
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k point directions: xy
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Ebot: -13
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Eset: 300
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Esetp: 1000
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================================================================================================================================================================
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Setup done. Elapsed time: 1.162749041 s
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================================================================================================================================================================
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Hamiltonian and exchange field rotated. Elapsed time: 1.565606958 s
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================================================================================================================================================================
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Site and pair dictionaries created. Elapsed time: 1.599692791 s
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================================================================================================================================================================
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