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24 lines
356 B
Plaintext
24 lines
356 B
Plaintext
SYSTEM = SrVO3
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NCORE = 1
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KPAR = 5
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LMAXMIX=6
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EDIFF = 1.E-10
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# make sure that the wavefunction is properly converged
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NELMIN = 30
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# DOS energy window
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NEDOS = 3001
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# Smearing procedure
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ISMEAR = -5
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# the energy window to optimize projector channels
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EMIN = -1.0
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EMAX = 10.1
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# use the PAW channel optimization
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LORBIT=14
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# project to V d
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LOCPROJ = 2 : d : Pr
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