Plotting the BSE fatband structure of Si: Difference between revisions

From VASP Wiki
No edit summary
No edit summary
Line 1: Line 1:
{{Template:BSE}}
== 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
=== {{FILE|INCAR}} ===
*This is the {{TAG|INCAR}} file for the basic DFT calculation:
#Si_dft_exc
{{TAGBL|System}}  = Si
{{TAGBL|PREC}} = Normal ; {{TAGBL|ENCUT}} = 250.0
{{TAGBL|ISMEAR}} = 0 ; {{TAGBL|SIGMA}} = 0.01
{{TAGBL|KPAR}} = 2
{{TAGBL|EDIFF}} = 1.E-8
{{TAGBL|NBANDS}} = 16
{{TAGBL|LOPTICS}} = .TRUE.  # needed for WAVEDER file
{{TAGBL|LPEAD}} = .TRUE.
{{TAGBL|OMEGAMAX}} = 40
=== {{FILE|KPOINTS}} ===
The {{TAG|KPOINTS}} file will be automatically generated in this example.


== 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


Back to the main page