[Wien] wien2wannier error

wasim raja Mondal wasimr.mondal at gmail.com
Wed Jun 12 12:09:36 CEST 2013


Dear experts

      I have written wien2wannier mail. But I didnot get any reply. So I am
writting wien2k mailing list. I am using wien2wannier for BaTiO3. I want to
construct 9 wannier function for 3 O p orbital. I am getting the following
error:

 Wannier90: Execution started on 12Jun2013 at 20:46:02
 Exiting.......
 No subdir.eig file found. Needed for interpolation

Below I am giving the win file.

iprint = 3
 num_bands       =   9
 num_wann        =   9
 num_iter        = 1000
 num_print_cycles =100
 !conv_window = 20
 !conv_tol = 0.0001
 !conv_noise_amp = 1
 !conv_noise_num = 3

 !dis_froz_min     = 7.
 !dis_froz_max     = 9.
 dis_mix_ratio   = 0.5
 write_proj = .true.
 write_xyz = .true.
 translate_home_cell = .true.

 !SYSTEM

 begin unit_cell_cart
 ang
   7.5674680   0.0000000   0.0000000
   0.0000000   7.5674680   0.0000000
   0.0000000   0.0000000   7.5674680
 end unit_cell_cart

 begin atoms_cart
Ba  0.00000  0.00000  0.00000
Ti  2.00227  2.00227  2.00227
O   2.00227  0.00000  2.00227
O   0.00000  2.00227  2.00227
O   2.00227  2.00227  0.00000
 end atoms_cart

 begin projections
 end projections
 begin kpoint_path
  R  0.50   NaN   NaN LAM  0.28  0.28  0.28
LAM  0.28  0.28  0.28 GAM  0.00  0.00  0.00
GAM  0.00  0.00  0.00 DEL  0.25  0.00  0.00
DEL  0.25  0.00  0.00   X  0.50  0.00  0.00
  X  0.50  0.00  0.00   Z  0.50  0.25  0.00
  Z  0.50  0.25  0.00   M  0.50  0.50  0.00
  M  0.50  0.50  0.00 SIG  0.25  0.25  0.00
SIG  0.25  0.25  0.00 GAM  0.00  0.00  0.00
GAM  0.00  0.00  0.00 END   NaN   NaN   NaN
 end kpoint_path

 bands_plot = .true.
 bands_num_points  =  9
 !bands_plot_mode = cut
 !bands_plot_project = 1
! wannier_plot = .false.
 !restart = plot
! hr_plot = .true.
 !dist_cutoff = 10

 kmesh_tol = 0.0001

 ! KPOINTS

 mp_grid :            4           4           4

 begin kpoints
  0.000000000  0.000000000  0.000000000
  0.000000000  0.000000000  0.250000000
  0.000000000  0.000000000  0.500000000
  0.000000000  0.250000000  0.250000000
  0.000000000  0.250000000  0.500000000
  0.000000000  0.500000000  0.500000000
  0.250000000  0.250000000  0.250000000
  0.250000000  0.250000000  0.500000000
  0.250000000  0.500000000  0.500000000
  0.500000000  0.500000000  0.500000000
 end kpoints
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