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fix: update kpath values in normal_jdata for accurate band testing
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dptb/tests/test_band.py

Lines changed: 2 additions & 11 deletions
Original file line numberDiff line numberDiff line change
@@ -25,17 +25,8 @@
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"task_options": {
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"task": "band",
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"kline_type":"abacus",
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"kpath":[[0.0000000000, 0.0000000000, 0.0000000000, 20],
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[0.5000000000, 0.0000000000, 0.0000000000, 1],
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[0.0000000000, 0.5000000000, 0.0000000000, 20],
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[0.0000000000, 0.0000000000, 0.0000000000, 20],
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[0.0000000000, 0.0000000000, 0.5000000000, 1],
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[-0.5000000000, -0.5000000000, 0.5000000000, 20],
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[0.0000000000, 0.0000000000, 0.0000000000, 20],
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[0.0000000000, -0.5000000000, 0.5000000000, 1 ],
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[-0.5000000000, 0.0000000000, 0.5000000000, 20],
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[0.0000000000, 0.0000000000, 0.0000000000, 20],
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[0.5000000000, -0.5000000000, 0.0000000000, 1]
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"kpath":[[0.0000000000, 0.0000000000, 0.0000000000, 2],
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[0.5000000000, 0.0000000000, 0.0000000000, 1],
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],
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"klabels":["G","X","Y","G","Z","R_2","G","T_2","U_2","G","V_2"],
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"nel_atom":{"Si":4},

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