Dielectric properties of Si using BSE

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Revision as of 16:31, 10 November 2017 by Karsai (talk | contribs)

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

Download

Si_BSE.tgz

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