Plotting the BSE fatband structure of Si: Difference between revisions
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=== {{FILE|INCAR}} === | === {{FILE|INCAR}} === | ||
*This is the {{TAG|INCAR}} file for the basic DFT calculation: | *This is the {{TAG|INCAR}} file for the basic DFT calculation: | ||
{{TAGBL|System}} = Si | {{TAGBL|System}} = Si | ||
Revision as of 17:04, 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:
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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