Si bandstructure: Difference between revisions

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</pre>
</pre>


*script
*wannier90.win
<pre>
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
</pre>





Revision as of 14:49, 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


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5_4_Si_bandstructure.tgz


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