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Plotting the BSE fatband structure of Si

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Revision as of 17:03, 13 December 2017 by Karsai (talk | contribs)
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Task

Visualization of BSE eigenvectors using fatbands.

Input

Si
 5.4300
0.5 0.5 0.0
0.0 0.5 0.5
0.5 0.0 0.5
2
cart
0.00 0.00 0.00 
0.25 0.25 0.25 

INCAR

  • This is the INCAR file for the basic DFT calculation:
  1. Si_dft_exc
System  = Si

PREC = Normal ; ENCUT = 250.0

ISMEAR = 0 ; SIGMA = 0.01
KPAR = 2

EDIFF = 1.E-8
NBANDS = 16
LOPTICS = .TRUE.  # needed for WAVEDER file
LPEAD = .TRUE.
OMEGAMAX = 40

KPOINTS

The KPOINTS file will be automatically generated in this example.



Download

Si_improve_eps.tgz

References


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