[Wien] wien2wannier error

[wasim raja Mondal]

Hi Rubel

Thanks for your support. I am trying. If I will get success I will let know.

Regards
wasim


On Wed, Jun 12, 2013 at 7:41 PM, Oleg Rubel <orubel at lakeheadu.ca> wrote:

> 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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