Plotting the BSE fatband structure of Si: Difference between revisions
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{{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
Overview > Dielectric properties of Si using BSE > Improving the dielectric function > Plotting the BSE fatband structure of Si > List of tutorials
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:
- 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
References
Overview > Dielectric properties of Si using BSE > Improving the dielectric function > Plotting the BSE fatband structure of Si > List of tutorials
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