2019-07-08 09:55:22 +02:00
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System = NiO
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2023-06-15 21:09:14 +02:00
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# for PLOT DOS
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# ISMEAR = -5
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# better convergence for small kpt grids
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ISMEAR = 2
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SIGMA = 0.05
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2019-07-08 09:55:22 +02:00
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2021-08-16 18:58:22 +02:00
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# converge wave functions
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EDIFF = 1.E-7
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2023-06-15 21:09:14 +02:00
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NELMIN = 35
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2021-08-16 18:58:22 +02:00
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# the energy window to optimize projector channels (absolute)
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2019-07-08 09:55:22 +02:00
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EMIN = -3
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2021-08-16 18:58:22 +02:00
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EMAX = 10
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2019-07-08 09:55:22 +02:00
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LMAXMIX = 6
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# switch off all symmetries
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ISYM = -1
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# project to Ni d and O p states
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LORBIT = 14
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2023-06-15 21:09:14 +02:00
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LOCPROJ = "1 : d : Pr
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2 : p : Pr"
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