2019-07-08 09:55:22 +02:00
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[General]
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2023-06-15 21:09:14 +02:00
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# DOSMESH = -21 55 400
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2021-08-16 18:51:55 +02:00
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HK = True
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COMPLEMENT = True
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2019-07-08 09:55:22 +02:00
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[Group 1]
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SHELLS = 1 2
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EWINDOW = -9 2
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NORMION = False
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NORMALIZE = True
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2023-06-15 21:09:14 +02:00
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BANDS = 2 9
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2019-07-08 09:55:22 +02:00
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[Shell 1] # Ni d shell
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LSHELL = 2
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IONS = 1
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CORR = True
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TRANSFORM = 1.0 0.0 0.0 0.0 0.0
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0.0 1.0 0.0 0.0 0.0
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0.0 0.0 1.0 0.0 0.0
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0.0 0.0 0.0 1.0 0.0
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0.0 0.0 0.0 0.0 1.0
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[Shell 2] # O p shell
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LSHELL = 1
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IONS = 2
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CORR = False
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TRANSFORM = 1.0 0.0 0.0
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0.0 1.0 0.0
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0.0 0.0 1.0
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