[Wannier] Problem in calculating AHC for Fe in example18

[Santu Baidya]

Dear Wannier90 developers and users,

      I am using vasp wannier90 interface to reproduce result of example18,
19 in wannier90 package. I have done non-collinear calculation for Fe as in
exaple18. I have seen band matching and fermi surface. When I tried to
calculate berry curvature, AHC encounter some errors.
Here is my wannier90.win file.

 num_wann =    18  ! set to NBANDS by VASP

 num_bands= 48

bands_plot        = .true.
dis_win_min       = -8.0d0
dis_win_max       = 70.0d0
dis_froz_min      = -8.0d0
dis_froz_max      =  18.0d0
dis_num_iter      =  500

num_iter          = 200
dis_mix_ratio = 1.0

 hr_plot                = .true.
# fermi_surface_plot     = .true.



spinors = .true.
begin projections
Fe: sp3d2;dxy;dxz;dyz
end projections

write_proj = .true.
fermi_energy = 5.3432
berry_curv_unit = bohr2
kpath = .true.
kpath_task = bands+curv
kpath_bands_colour = spin
kpath_num_points=1000
begin kpoint_path
G 0.0000 0.0000 0.0000   H 0.500 -0.5000 -0.5000
H 0.500 -0.5000 -0.5000  P 0.7500 0.2500 -0.2500
P 0.7500 0.2500 -0.2500  N 0.5000 0.0000 -0.5000
N 0.5000 0.0000 -0.5000  G 0.0000 0.0000 0.000
G 0.0000 0.0000 0.000    H 0.5 0.5 0.5
H 0.5 0.5 0.5            N 0.5 0.0 0.0
N 0.5 0.0 0.0            G 0.0 0.0 0.0
G 0.0 0.0 0.0            P 0.75 0.25 -0.25
P 0.75 0.25 -0.25        N 0.5 0.0 0.0
end kpoint_path

#kslice = true
#kslice_task = curv+fermi_lines
#kslice_kmesh = 200
#kslice_corner = 0.0  0.0  0.0
#kslice_b1 =     0.5 -0.5 -0.5
#kslice_b2 =     0.5  0.5  0.5

berry = .true.
berry_task = ahc
berry_kmesh = 25 25 25

begin unit_cell_cart
     1.4349950     1.4349950     1.4349950
    -1.4349950     1.4349950     1.4349950
    -1.4349950    -1.4349950     1.4349950
end unit_cell_cart

begin atoms_cart
Fe       0.0000000     0.0000000     0.0000000
end atoms_cart

mp_grid =     9     9     9

begin kpoints
      0.000000000000      0.000000000000      0.000000000000
      0.111111111111      0.000000000000      0.000000000000
..................................................

After running wannier90.x I tried to run postw90.x but it failed.

Can anyone please tell me what exactly I need to do here to get berry
curvature, AHC plots for Fe.


Thanking you in advance.

Santu Baidya
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20150805/3f603e6a/attachment.html>