[Wannier] Problem with wannier interpolated band structure

[Kondaiah Samudrala]

Dear Prof. Marco Gibertini

Thank you for the suggestion. I miss the the IBZ kptah (while taking the
reference from Si input). Now my band structure looks fine and the x-axis
scale is different..can u suggest me any path for interpolation of wannier
plot in to standard DFT !!!

Below I am adding my Inputs and outputs in complete for the reference

*.win*
num_wann         =   11
num_iter         =  200
exclude_bands:1,2,3,4,5,6

wannier_plot           =  true


begin Unit_Cell_Cart
Ang
 2.9439482089090570 -1.6996892908939607 0.0000000000000000
 0.0000000000000000  3.3993785817879214   0.0000000000000000
 0.0000000000000000  0.0000000000000000 24.0320930230956016
end Unit_Cell_Cart

begin atoms_frac
Nb       0.000000000   0.000000000   0.500000000
Se       0.333333333   0.666666667   0.569359334
Se       0.333333333   0.666666667   0.430640666
end atoms_frac


!! To plot the WF interpolated bandstructure
bands_plot      =  true
begin kpoint_path
G 0.00000  0.00000 0.0000 M 0.50000  0.00000 0.0000
M 0.50000  0.00000 0.0000 K 0.33333  0.33333 0.0000
K 0.33333  0.33333 0.0000 G 0.00000  0.00000 0.0000
end kpoint_path

!! !! Bond-centred s-orbitals
begin projections
Nb:d
Se:p
end projections
guiding_centres = TRUE
mp_grid  =  16 16 1
begin kpoints
  0.00000000  0.00000000  0.00000000
  0.00000000  0.06250000  0.00000000
  0.00000000  0.12500000  0.00000000
  0.00000000  0.18750000  0.00000000
  0.00000000  0.25000000  0.00000000
  0.00000000  0.31250000  0.00000000
  0.00000000  0.37500000  0.00000000
  0.00000000  0.43750000  0.00000000
  0.00000000  0.50000000  0.00000000




*.wout* Writing checkpoint file ex1.chk... done

 Final State
  WF centre and spread    1  ( -0.002183,  0.000000, 12.016047 )
1.90695945
  WF centre and spread    2  ( -0.045924,  0.000000, 12.016047 )
2.25619704
  WF centre and spread    3  (  0.045669,  0.000000, 12.016046 )
2.25678271
  WF centre and spread    4  (  0.142486,  0.000000, 12.016047 )
2.06881204
  WF centre and spread    5  ( -0.138906,  0.000000, 12.016046 )
2.07003278
  WF centre and spread    6  (  0.979303,  1.699689, 13.774481 )
2.20303776
  WF centre and spread    7  (  1.001731,  1.699689, 13.645997 )
2.10751612
  WF centre and spread    8  (  0.962411,  1.699689, 13.645974 )
2.10662621
  WF centre and spread    9  (  0.979303,  1.699689, 10.257612 )
2.20303785
  WF centre and spread   10  (  1.001731,  1.699689, 10.386096 )
2.10751613
  WF centre and spread   11  (  0.962411,  1.699689, 10.386119 )
2.10662626
  Sum of centres and spreads (  5.888033, 10.198136,132.176512 )
23.39314433

         Spreads (Ang^2)       Omega I      =    21.957336547
        ================       Omega D      =     0.047487229
                               Omega OD     =     1.388320550
    Final Spread (Ang^2)       Omega Total  =    23.393144327
 ------------------------------------------------------------------------------
 Time for wannierise           11.952 (sec)

 Writing checkpoint file ex1.chk... done

 *---------------------------------------------------------------------------*
 |
PLOTTING                                    |
 *---------------------------------------------------------------------------*


 Calculating interpolated band-structure

 Time to calculate interpolated band structure       0.032 (sec)

      Wannier Function Num:    1       Maximum Im/Re Ratio =    0.000027
      Wannier Function Num:    2       Maximum Im/Re Ratio =    0.000024
      Wannier Function Num:    3       Maximum Im/Re Ratio =    0.000026
      Wannier Function Num:    4       Maximum Im/Re Ratio =    0.000044
      Wannier Function Num:    5       Maximum Im/Re Ratio =    0.000041
      Wannier Function Num:    6       Maximum Im/Re Ratio =    0.000019
      Wannier Function Num:    7       Maximum Im/Re Ratio =    0.000024
      Wannier Function Num:    8       Maximum Im/Re Ratio =    0.000018
      Wannier Function Num:    9       Maximum Im/Re Ratio =    0.000021
      Wannier Function Num:   10       Maximum Im/Re Ratio =    0.000028
      Wannier Function Num:   11       Maximum Im/Re Ratio =    0.000020






Thanks in advance


Sincerely
Samudrala Appalakondaiah
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