Dielectric properties of Si using BSE: Difference between revisions
No edit summary |
No edit summary |
||
| Line 7: | Line 7: | ||
== Input == | == Input == | ||
=== {{FILE|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 | |||
=== {{FILE|INCAR}} === | |||
*This is the {{TAG|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 | |||
=== {{FILE|KPOINTS}} === | |||
Automatic | |||
0 | |||
Gamma | |||
6 6 6 | |||
0 0 0 | |||
== Calculation == | == Calculation == | ||
---- | ---- | ||
Revision as of 16:30, 10 November 2017
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
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
Overview > Dielectric properties of Si using BSE > Improving the dielectric function > Plotting the BSE fatband structure of Si > List of tutorials
Back to the main page