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creating_inputs [2017/01/26 14:54]
krejcio
creating_inputs [2017/02/10 15:23] (current)
krejcio
Line 89: Line 89:
Works for PBC calculations, just add: Works for PBC calculations, just add:
  output eigenvectors   output eigenvectors
-  output band 0 0 0 0.5 0.5 0.0 3 G K+  output band 0 0 0 0.5 0.5 0.0 2 G K
into __control.in__. into __control.in__.
In the case of hybrid functionals (B3LYP, PBE0, HSE) add also: In the case of hybrid functionals (B3LYP, PBE0, HSE) add also:
-  exx_band_structure_version 2 ## for hybrid functionals only ##+  exx_band_structure_version 1 ## for hybrid functionals only ##
into your __control.in__ file. into your __control.in__ file.
 
creating_inputs.txt · Last modified: 2017/02/10 15:23 by krejcio
 
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