[Wien] wien2wannier error

[Oleg Rubel]

I am certainly not an expert in w2w, but I noticed some "NaN" in the 
kpoint_path. This is usually not a good sign. Is it normal?

Oleg

On 12/06/2013 6:09 AM, wasim raja Mondal wrote:
> 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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-- 
Oleg Rubel, PhD
Scientist, Thunder Bay Regional Research Institute
Adjunct Professor, Dept Physics, Lakehead University
290 Munro St, Thunder Bay, P7A 7T1, Ontario, Canada
Phone: +1-807-7663350
Fax: +1-807-3441948
E-mail: orubel at lakeheadu.ca
Homepage: http://www.tbrri.com/~orubel/