Si bandstructure: Difference between revisions
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*README.txt | |||
<pre> | |||
Bandstructure plot in VASP | |||
1) Standard way: PBE ([[Fcc Si bandstructure|Fcc Si bandstructure example]]) | |||
1.1 Standard self-consistent (SC) run | |||
1.2 non-SC calculation (ICHARG=11) using preconverged CHGCAR file and KPOINTS_PBE_bands | |||
2) Fake SC procedure: HSE (PBE) | |||
2.1 Standard self-consistent (SC) run | |||
2.2 Additional SC-run using KPOINTS_HSE_bands | |||
3) VASP2WANNIER90: GW (HSE, PBE) | |||
3.1 Standard SC run using the existing wannier.win file (uncomment one line for GW) | |||
3.2 run wannier90 (wannier90.x wannier90) to generate MLWFs | |||
3.3 uncomment bandstructure plot flags in wannier90.win and restart wannier90 | |||
</pre> | |||
== Download == | == Download == | ||
Revision as of 14:54, 8 June 2012
Description: Bandstructure for Si within DFT+HF
Mind: For PBE bandstructure refer to Fcc Si bandstructure example.
- INCAR
## Do a HSE hybrid functional banstructure ## calculation with (i) the KPOINTS.HSE.G-X file ## and (2) using VASP2WANNIER90 ## Better first preconverge with DFT and then ## restart with the settings below! ## Default ISMEAR = 0 SIGMA = 0.01 GGA = PE ## HSE #LHFCALC = .TRUE. ; HFSCREEN = 0.2 ; AEXX = 0.25 #ALGO = D ; TIME = 0.4 ; LDIAG = .TRUE. ##VASP2WANNIER #LWANNIER90=.TRUE.
- KPOINTS
Automatically generated mesh 0 G 4 4 4 0 0 0
- KPOINTS_HSE_bands
Explicit k-points list
18
Reciprocal lattice
0.00000000000000 0.00000000000000 0.00000000000000 1
0.25000000000000 0.00000000000000 0.00000000000000 8
0.50000000000000 0.00000000000000 0.00000000000000 4
0.25000000000000 0.25000000000000 0.00000000000000 6
0.50000000000000 0.25000000000000 0.00000000000000 24
-0.25000000000000 0.25000000000000 0.00000000000000 12
0.50000000000000 0.50000000000000 0.00000000000000 3
-0.25000000000000 0.50000000000000 0.25000000000000 6
0.00000000 0.00000000 0.00000000 0.000
0.00000000 0.05555556 0.05555556 0.000
0.00000000 0.11111111 0.11111111 0.000
0.00000000 0.16666667 0.16666667 0.000
0.00000000 0.22222222 0.22222222 0.000
0.00000000 0.27777778 0.27777778 0.000
0.00000000 0.33333333 0.33333333 0.000
0.00000000 0.38888889 0.38888889 0.000
0.00000000 0.44444444 0.44444444 0.000
0.00000000 0.50000000 0.50000000 0.000
- POSCAR
system Si 5.430 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
- wannier90.win
num_wann=8
num_bands=8
Begin Projections
Si:sp3
End Projections
dis_froz_max=9
dis_num_iter=1000
guiding_centres=true
#restart = plot
#bands_plot = true
#begin kpoint_path
#L 0.50000 0.50000 0.5000 G 0.00000 0.00000 0.0000
#G 0.00000 0.00000 0.0000 X 0.50000 0.00000 0.5000
#X 0.50000 0.00000 0.5000 K 0.37500 -0.37500 0.0000
#K 0.37500 -0.37500 0.0000 G 0.00000 0.00000 0.0000
#end kpoint_path
#bands_num_points 40
#bands_plot_format gnuplot xmgrace
begin unit_cell_cart
2.7150000 2.7150000 0.0000000
0.0000000 2.7150000 2.7150000
2.7150000 0.0000000 2.7150000
end unit_cell_cart
begin atoms_cart
Si 0.0000000 0.0000000 0.0000000
Si 1.3575000 1.3575000 1.3575000
end atoms_cart
mp_grid = 4 4 4
begin kpoints
0.0000000 0.0000000 0.0000000
0.2500000 0.0000000 0.0000000
0.5000000 0.0000000 0.0000000
0.2500000 0.2500000 0.0000000
0.5000000 0.2500000 0.0000000
-0.2500000 0.2500000 0.0000000
0.5000000 0.5000000 0.0000000
-0.2500000 0.5000000 0.2500000
0.0000000 0.2500000 0.0000000
0.0000000 0.0000000 0.2500000
-0.2500000 -0.2500000 -0.2500000
-0.2500000 0.0000000 0.0000000
0.0000000 -0.2500000 0.0000000
0.0000000 0.0000000 -0.2500000
0.2500000 0.2500000 0.2500000
0.0000000 0.5000000 0.0000000
0.0000000 0.0000000 0.5000000
-0.5000000 -0.5000000 -0.5000000
0.0000000 0.2500000 0.2500000
0.2500000 0.0000000 0.2500000
-0.2500000 -0.2500000 0.0000000
-0.2500000 0.0000000 -0.2500000
0.0000000 -0.2500000 -0.2500000
0.0000000 0.5000000 0.2500000
0.2500000 0.0000000 0.5000000
-0.2500000 -0.2500000 0.2500000
-0.5000000 -0.2500000 -0.5000000
0.2500000 0.5000000 0.0000000
0.2500000 -0.2500000 -0.2500000
-0.5000000 -0.5000000 -0.2500000
0.0000000 0.2500000 0.5000000
-0.2500000 0.2500000 -0.2500000
-0.2500000 -0.5000000 -0.5000000
0.5000000 0.0000000 0.2500000
-0.5000000 -0.2500000 0.0000000
0.0000000 -0.5000000 -0.2500000
-0.2500000 0.0000000 -0.5000000
0.2500000 0.2500000 -0.2500000
0.5000000 0.2500000 0.5000000
-0.2500000 -0.5000000 0.0000000
-0.2500000 0.2500000 0.2500000
0.5000000 0.5000000 0.2500000
0.0000000 -0.2500000 -0.5000000
0.2500000 -0.2500000 0.2500000
0.2500000 0.5000000 0.5000000
-0.5000000 0.0000000 -0.2500000
0.0000000 -0.2500000 0.2500000
0.2500000 0.0000000 -0.2500000
-0.2500000 -0.2500000 -0.5000000
0.2500000 0.5000000 0.2500000
0.2500000 -0.2500000 0.0000000
-0.5000000 -0.2500000 -0.2500000
0.2500000 0.2500000 0.5000000
0.0000000 0.2500000 -0.2500000
-0.2500000 -0.5000000 -0.2500000
0.5000000 0.2500000 0.2500000
-0.2500000 0.0000000 0.2500000
0.0000000 0.5000000 0.5000000
0.5000000 0.0000000 0.5000000
0.2500000 -0.2500000 0.5000000
0.5000000 0.2500000 -0.2500000
-0.5000000 -0.2500000 -0.7500000
0.2500000 -0.5000000 -0.2500000
-0.2500000 0.2500000 -0.5000000
end kpoints
- README.txt
Bandstructure plot in VASP 1) Standard way: PBE ([[Fcc Si bandstructure|Fcc Si bandstructure example]]) 1.1 Standard self-consistent (SC) run 1.2 non-SC calculation (ICHARG=11) using preconverged CHGCAR file and KPOINTS_PBE_bands 2) Fake SC procedure: HSE (PBE) 2.1 Standard self-consistent (SC) run 2.2 Additional SC-run using KPOINTS_HSE_bands 3) VASP2WANNIER90: GW (HSE, PBE) 3.1 Standard SC run using the existing wannier.win file (uncomment one line for GW) 3.2 run wannier90 (wannier90.x wannier90) to generate MLWFs 3.3 uncomment bandstructure plot flags in wannier90.win and restart wannier90
Download
To the list of examples or to the main page