Dielectric properties of Si using BSE: Difference between revisions
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=== {{FILE|POSCAR}} === | === {{FILE|POSCAR}} === | ||
Si | Si | ||
5.4300 | |||
0.5 0.5 0.0 | 0.5 0.5 0.0 | ||
0.0 0.5 0.5 | 0.0 0.5 0.5 | ||
0.5 0.0 0.5 | 0.5 0.0 0.5 | ||
2 | 2 | ||
cart | cart | ||
0.00 0.00 0.00 | 0.00 0.00 0.00 | ||
0.25 0.25 0.25 | 0.25 0.25 0.25 | ||
=== {{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: | ||
System = Si | {{TAGBL|System}} = Si | ||
PREC = Normal ; ENCUT = 250.0 | {{TAGBL|PREC}} = Normal ; {{TAGBL|ENCUT}} = 250.0 | ||
ISMEAR = 0 ; SIGMA = 0.01 | {{TAGBL|ISMEAR}} = 0 ; {{TAGBL|SIGMA}} = 0.01 | ||
KPAR = 2 | {{TAGBL|KPAR}} = 2 | ||
EDIFF = 1.E-8 | {{TAGBL|EDIFF}} = 1.E-8 | ||
=== {{FILE|KPOINTS}} === | === {{FILE|KPOINTS}} === | ||
Revision as of 16:31, 10 November 2017
Overview > Dielectric properties of Si using BSE > Improving the dielectric function > Plotting the BSE fatband structure of Si > List of tutorials
Task
Description: Calculate the dielectric function of Si including excitonic effects by solving the Bethe-Salpeter equation (BSE) on top of GW0.
Input
POSCAR
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
KPOINTS
Automatic
0
Gamma
6 6 6 0 0 0
Calculation
Used INCAR Tags
ALGO, ANTIRES, EDIFF, ENCUT, ENCUTGW, IALGO, IMIX, ISMEAR, KPAR, LOPTICS, LPEAD, LWAVE, NBANDS, NBANDSGW, NBANDSO, NBANDSV, NELM, NKRED, NOMEGA, OMEGAMAX, OMEGATL, PREC, PRECFOCK, SIGMA
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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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