[Wannier] anything wrong with my wannier calculation?

[Mithra Chan]

Dear Nicola,

Thanks for your reply. Now I move to wannier at quantum-espresso.org to
continue the discussion on my problem which was posted in pw_forum. I am
sorry I missed a lot of details of my calculations.
Concerning the points you mentioned in the previous post,
(1) I have plotted all the wannier orbitals, 4 on Ga and another 4 on As,
all is sp3 type.

(2) I did a disentanglement with 300 iterations.

(3) The interpolated bands are in good agreement for the lowest four bands
but for others there are some discrepancies, not too many. Roughly can be
accepted.

The overlap matrix contains elements like:

   ....
    0    0    0    1    1    6.345104    0.000000
    0    0    0    2    1   -1.821392    0.000760
    0    0    0    3    1   -1.805869   -0.005628
    0    0    0    4    1    1.802236    0.009446
    0    0    0    5    1    0.704917    0.000565
    0    0    0    6    1    0.683556    0.001387
    0    0    0    7    1    0.686007    0.003743
    0    0    0    8    1    0.682286    0.002777
   ...

My input parameters are:
  ********************** $NAME.win ****************

! Gallium Arsenide: Tutorial Example 1

 num_wann    =  8
 num_iter    =  300
 num_bands   =  12

 dis_win_min  = -8
 dis_win_max  =  18
 dis_num_iter =  300

wannier_plot = true
 hr_plot     = true
bands_plot   = true

begin unit_cell_cart
bohr
-5.341313   0.000000   5.341313
 0.000000   5.341313   5.341313
-5.341313   5.341313   0.000000
end unit_cell_cart

begin atoms_frac
Ga 0.00   0.00   0.00
As 0.25   0.25   0.25
end atoms_frac

begin projections
Ga:l=0;l=1
As:l=0;l=1
end projections

begin kpoint_path
L   0.00   0.00   -0.50        G   0.00   0.00    0.00
G   0.00   0.00    0.00        X  -0.50   0.00   -0.50
X  -0.50   0.00   -0.50        K  -0.375 -0.375  -0.75
K  -0.375 -0.375  -0.75      G   0.00   0.00    0.00
end kpoint_path

mp_grid : 3 3 3

begin kpoints
   0.0000000    0.0000000    0.0000000
  -0.3333333   -0.3333333    0.3333333
  -0.6666667   -0.6666667    0.6666667
   0.3333333    0.3333333    0.3333333
   0.0000000    0.0000000    0.6666667
  -0.3333333   -0.3333333    1.0000000
   0.6666667    0.6666667    0.6666667
   0.3333333    0.3333333    1.0000000
   0.0000000    0.0000000    1.3333333
  -0.3333333    0.3333333   -0.3333333
  -0.6666667    0.0000000    0.0000000
  -1.0000000   -0.3333333    0.3333333
   0.0000000    0.6666667    0.0000000
  -0.3333333    0.3333333    0.3333333
  -0.6666667    0.0000000    0.6666667
   0.3333333    1.0000000    0.3333333
   0.0000000    0.6666667    0.6666667
  -0.3333333    0.3333333    1.0000000
  -0.6666667    0.6666667   -0.6666667
  -1.0000000    0.3333333   -0.3333333
  -1.3333333    0.0000000    0.0000000
  -0.3333333    1.0000000   -0.3333333
  -0.6666667    0.6666667    0.0000000
  -1.0000000    0.3333333    0.3333333
   0.0000000    1.3333333    0.0000000
  -0.3333333    1.0000000    0.3333333
  -0.6666667    0.6666667    0.6666667
end kpoints

   ********************

Any suggestion? Thanks a lot.

Best regards,

Mithra


-- 
Dr. Mithra Chan,
Department of Physics, National University of Singapore, Singapore
chan.mithra at gmail.com
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