Dielectric properties of Si using BSE
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
- The workflow of GW0+BSE calculations is given in doall.sh and consists of the following consecutive steps:
- "Standard" DFT ground state calculation.
- Obtain virtual orbitals: needs WAVECAR file from step 1.
- The GW0 calculation: need WAVECAR and WAVEDER from step 2.
- Optional step: use LOPTICS=.TRUE. to plot dielectric function in the independent particle approximation (IPA) using GW0 quasiparticle energies instead of DFT energies.
- The BSE calculation: needs WAVECAR from step 3 and WAVEDER from step 2.
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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