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

---

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

Download

Si_BSE.tgz

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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