Plotting the BSE fatband structure of Si: Difference between revisions
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== Calculation == | == Calculation == | ||
*In this example we will calculate and plot the first "bright" BSE eigenstate of silicon. In this tutorial the modelBSE setup from the previous tutorial is used in combination with a <math>10 \times 10 \times 10</math> gamma centered k-point grid (if you don't want to wait that long, a <math> 4 \times 4 \times 4</math> grid takes only a minute). In principle the standard BSE method can also be used instead. | |||
*The {{TAG|INCAR}} file for the modelBSE calculation looks like the following: | |||
{{TAGBL|System}} = Si | |||
{{TAGBL|PREC}} = Normal ; {{TAGBL|ENCUT}} = 250.0 | |||
#{{TAGBL|ALGO}} = BSE | |||
{{TAGBL|ANTIRES}} = 0 | |||
{{TAGBL|ISMEAR}} = 0 ; {{TAGBL|SIGMA}} = 0.01 | |||
{{TAGBL|ENCUTGW}} = 150 | |||
{{TAGBL|EDIFF}} = 1.E-8 # default 1.E-4 | |||
{{TAGBL|NBANDS}} = 16 # only bands that are used are required, prepare the same set in a forgoing DFT run | |||
{{TAGBL|NBANDSO}} = 4 | |||
{{TAGBL|NBANDSV}} = 8 | |||
{{TAGBL|OMEGAMAX}} = 20 | |||
{{TAGBL|PRECFOCK}} = Normal | |||
{{TAGBL|ALGO}} = TDHF | |||
{{TAGBL|LMODELHF}} = .TRUE. #Turn model on | |||
{{TAGBL|HFSCREEN}} = 1.26 # Screening lenght | |||
{{TAGBL|AEXX}} = 0.088 #Inverse of epsilon_infinity | |||
{{TAGBL|SCISSOR}} = 0.69 # Difference GW-DFT band gap | |||
{{TAGBL|NBSEEIG}} = 10 # number of BSE eigenvectors written out in {{TAGBL|BSEFATBAND}} | |||
== Download == | == Download == | ||
Revision as of 11:51, 14 December 2017
Overview > Dielectric properties of Si using BSE > Improving the dielectric function > Plotting the BSE fatband structure of Si > List of tutorials
Task
Visualization of BSE eigenvectors using fatbands.
Input
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 NBANDS = 16 LOPTICS = .TRUE. # needed for WAVEDER file LPEAD = .TRUE. OMEGAMAX = 40
KPOINTS
The KPOINTS file will be automatically generated in this example.
Calculation
- In this example we will calculate and plot the first "bright" BSE eigenstate of silicon. In this tutorial the modelBSE setup from the previous tutorial is used in combination with a gamma centered k-point grid (if you don't want to wait that long, a grid takes only a minute). In principle the standard BSE method can also be used instead.
- The INCAR file for the modelBSE calculation looks like the following:
System = Si PREC = Normal ; ENCUT = 250.0 #ALGO = BSE ANTIRES = 0 ISMEAR = 0 ; SIGMA = 0.01 ENCUTGW = 150 EDIFF = 1.E-8 # default 1.E-4 NBANDS = 16 # only bands that are used are required, prepare the same set in a forgoing DFT run NBANDSO = 4 NBANDSV = 8 OMEGAMAX = 20 PRECFOCK = Normal ALGO = TDHF LMODELHF = .TRUE. #Turn model on HFSCREEN = 1.26 # Screening lenght AEXX = 0.088 #Inverse of epsilon_infinity SCISSOR = 0.69 # Difference GW-DFT band gap NBSEEIG = 10 # number of BSE eigenvectors written out in BSEFATBAND
Download
References
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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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