Si bandstructure: Difference between revisions
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*KPOINTS | *KPOINTS | ||
<pre> | <pre> | ||
Automatically generated mesh | |||
0 | |||
G | |||
4 4 4 | |||
0 0 0 | |||
</pre> | |||
*KPOINTS_HSE_bands | |||
<pre> | |||
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 | |||
</pre> | </pre> |
Revision as of 14:48, 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
- script
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