Si bandstructure: Difference between revisions

Revision as of 14:50, 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

Download

5_4_Si_bandstructure.tgz

To the list of examples or to the main page