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26 lines
355 B
Plaintext
26 lines
355 B
Plaintext
System = NiO
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ISMEAR = -5
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# converge wave functions
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EDIFF = 1.E-7
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PREC = accurate
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# optimize performance
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NCORE = 4
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NBANDS = 24
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# the energy window to optimize projector channels (absolute)
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EMIN = -3
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EMAX = 10
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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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LOCPROJ = 1 : d : Pr
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LOCPROJ = 2 : p : Pr
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