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Difference between revisions of "Plotting the BSE fatband structure of Si"

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{{Template:BSE}}
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== Task ==
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Visualization of BSE eigenvectors using fatbands.
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== Input ==
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Si
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  5.4300
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0.5 0.5 0.0
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0.0 0.5 0.5
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0.5 0.0 0.5
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2
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cart
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0.00 0.00 0.00
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0.25 0.25 0.25
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=== {{FILE|INCAR}} ===
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*This is the {{TAG|INCAR}} file for the basic DFT calculation:
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#Si_dft_exc
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{{TAGBL|System}}  = Si
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{{TAGBL|PREC}} = Normal ; {{TAGBL|ENCUT}} = 250.0
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{{TAGBL|ISMEAR}} = 0 ; {{TAGBL|SIGMA}} = 0.01
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{{TAGBL|KPAR}} = 2
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{{TAGBL|EDIFF}} = 1.E-8
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{{TAGBL|NBANDS}} = 16
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{{TAGBL|LOPTICS}} = .TRUE.  # needed for WAVEDER file
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{{TAGBL|LPEAD}} = .TRUE.
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{{TAGBL|OMEGAMAX}} = 40
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=== {{FILE|KPOINTS}} ===
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The {{TAG|KPOINTS}} file will be automatically generated in this example.
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== Download ==
 
== Download ==

Revision as of 17:03, 13 December 2017

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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