Dielectric properties of Si using BSE: Difference between revisions

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== Calculation ==
== 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 {{TAG|WAVECAR}} file from step 1.
# The GW0 calculation: need {{TAG|WAVECAR}} and {{TAG|WAVEDER}} from step 2.
# Optional step: use {{TAG|LOPTICS}}=''.TRUE.'' to plot dielectric function in the independent particle approximation (IPA) using GW0 quasiparticle energies instead of DFT energies.
# The BSE calculation: needs {{TAG|WAVECAR}} from step 3 and {{TAG|WAVEDER}} from step 2.




----
----
== Used INCAR Tags ==
== Used INCAR Tags ==
{{TAG|ALGO}}, {{TAG|ANTIRES}}, {{TAG|EDIFF}}, {{TAG|ENCUT}}, {{TAG|ENCUTGW}}, {{TAG|IALGO}}, {{TAG|IMIX}}, {{TAG|ISMEAR}}, {{TAG|KPAR}}, {{TAG|LOPTICS}}, {{TAG|LPEAD}}, {{TAG|LWAVE}}, {{TAG|NBANDS}}, {{TAG|NBANDSGW}}, {{TAG|NBANDSO}}, {{TAG|NBANDSV}}, {{TAG|NELM}}, {{TAG|NKRED}}, {{TAG|NOMEGA}}, {{TAG|OMEGAMAX}}, {{TAG|OMEGATL}}, {{TAG|PREC}}, {{TAG|PRECFOCK}}, {{TAG|SIGMA}}
{{TAG|ALGO}}, {{TAG|ANTIRES}}, {{TAG|EDIFF}}, {{TAG|ENCUT}}, {{TAG|ENCUTGW}}, {{TAG|IALGO}}, {{TAG|IMIX}}, {{TAG|ISMEAR}}, {{TAG|KPAR}}, {{TAG|LOPTICS}}, {{TAG|LPEAD}}, {{TAG|LWAVE}}, {{TAG|NBANDS}}, {{TAG|NBANDSGW}}, {{TAG|NBANDSO}}, {{TAG|NBANDSV}}, {{TAG|NELM}}, {{TAG|NKRED}}, {{TAG|NOMEGA}}, {{TAG|OMEGAMAX}}, {{TAG|OMEGATL}}, {{TAG|PREC}}, {{TAG|PRECFOCK}}, {{TAG|SIGMA}}

Revision as of 16:37, 10 November 2017

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:
  1. "Standard" DFT ground state calculation.
  2. Obtain virtual orbitals: needs WAVECAR file from step 1.
  3. The GW0 calculation: need WAVECAR and WAVEDER from step 2.
  4. Optional step: use LOPTICS=.TRUE. to plot dielectric function in the independent particle approximation (IPA) using GW0 quasiparticle energies instead of DFT energies.
  5. 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

Download

Si_BSE.tgz

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