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:

1. "Standard" DFT groundstate 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.

Step 1: DFT groundstate calculation

• We perform standard DFT calculation using the input parameters from above.

Step 2: Obtain DFT "virtual" orbitals (empty states)

• This step uses the following INCAR file:

System  = Si
PREC = Normal ; ENCUT = 250.0
ALGO = EXACT ; NELM = 1
ISMEAR = 0 ; SIGMA = 0.01
KPAR = 2
NBANDS = 128
LOPTICS = .TRUE. ; LPEAD = .TRUE.
OMEGAMAX = 40

• We use exact diagonalization for this step (ALGO=EXACT) and keep 128 bands after diagonalization (NBANDS=128).
• With LPEAD=.TRUE. we use an alternative way of computing the derivates of the orbitals with respect to the Bloch wave vectors.
• It is important that this calculations needs the orbitals (WAVECAR file) written in step 1.

Step3 3: RPA quasiparticles with single-shot GW (G0W0)

• This step uses the following INCAR file:

System  = Si
PREC = Normal ; ENCUT = 250.0
ALGO = GW0  
ISMEAR = 0 ; SIGMA = 0.01 
ENCUTGW = 150 ; NELM = 1 ;  NOMEGA =  50 ;  OMEGATL = 280
KPAR = 2
#NBANDSO=4 ; NBANDSV=8 ; LADDER=.TRUE. ; LUSEW=.TRUE.
NBANDS = 128
NBANDSGW = 12
LWAVE = .TRUE.
PRECFOCK = Normal

• We select the G0W0 method by specifying ALGO=GW0 and {TAG|NELM}}=1.
• The energy cut off for the response function is select by ENCUTGW.
• The number of point used in the frequency integration is given by NOMEGA.
• Use the same number of bands (NBANDS) as in step 2, otherwise the WAVEDER file is not read correctly.
• The quasiparticle energies are calculated for the first few bands given by NBANDSGW.
• It is important that this calculation needs the orbitals (WAVECAR file) and the derivatives of the orbitals with respect to the Bloch vectors (WAVEDER file).
• The quasiparticle energies can be found in the OUTCAR file (saved as OUTCAR.GW0 in this example):

QP shifts <psi_nk| G(iteration)W_0 |psi_nk>: iteration 1
for sc-GW calculations column KS-energies equals QP-energies in previous step
and V_xc(KS)=  KS-energies - (<T + V_ion + V_H > + <T+V_H+V_ion>^1  + <V_x>^1)
k-point   1 :       0.0000    0.0000    0.0000
band No.  KS-energies  QP-energies   sigma(KS)   V_xc(KS)     V^pw_x(r,r')   Z            occupation 

---

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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