[Wannier] Problem with wannier interpolated band structure

[Kondaiah Samudrala]

Dear all,

I, Samudrala working as a postdoctoral scholar at Sungkyunkwan unversity,
South Korea.  Recently I started with wannier interpolated band structure
of 2H-NbSe2 (Which is essential for recently developed EPW calculations).
Here, I am facing problems with reproducing the wannier projected band
structure similar to standard DFT band structure. Below I am giving my
inputs and outputs. Please give your suggestions or path for my issues.

Hoping a positive reply from you


Ex1.win

num_bands        =   40
num_wann         =   11
num_iter         =  100

iprint           =    2
num_dump_cycles  =   10
num_print_cycles =   10

!! To plot the WFs
! restart                =  plot
wannier_plot           =  true
wannier_plot_supercell =  3
! wannier_plot_list      =  1,5

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
L 0.50000  0.50000 0.5000 G 0.00000  0.00000 0.0000
G 0.00000  0.00000 0.0000 X 0.50000  0.00000 0.5000
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


Ex1.wout


 ------------------------------------------------------------------------------
 Initial State
  WF centre and spread    1  ( -0.000036,  0.000060, 12.016047 )
1.19059922
  WF centre and spread    2  (  0.008757,  0.000000, 12.016047 )
1.22418904
  WF centre and spread    3  ( -0.008632,  0.000003, 12.016047 )
1.22503018
  WF centre and spread    4  (  0.069540,  0.000756, 12.016047 )
1.18733560
  WF centre and spread    5  ( -0.070218,  0.000789, 12.016047 )
1.18559204
  WF centre and spread    6  (  0.981299,  1.699745, 13.880460 )
1.44528684
  WF centre and spread    7  (  0.970960,  1.699677, 13.696370 )
1.52494737
  WF centre and spread    8  (  0.991590,  1.699662, 13.696285 )
1.52543746
  WF centre and spread    9  (  0.981299,  1.699745, 10.151633 )
1.44528689
  WF centre and spread   10  (  0.970960,  1.699677, 10.335723 )
1.52494738
  WF centre and spread   11  (  0.991590,  1.699662, 10.335808 )
1.52543748
  Sum of centres and spreads (  5.887110, 10.199777,132.176512 )
15.00408951

      0     0.150E+02     0.0000000000       15.0040895053      65.85  <--
CONV
        O_D=      0.0023755 O_OD=      0.3215334 O_TOT=     15.0040895 <--
SPRD
 ------------------------------------------------------------------------------

Writing checkpoint file ex1.chk... done

 Final State
  WF centre and spread    1  ( -0.000166,  0.000062, 12.016047 )
1.20207346
  WF centre and spread    2  (  0.006430,  0.000001, 12.016047 )
1.25623943
  WF centre and spread    3  ( -0.006426,  0.000008, 12.016047 )
1.25618847
  WF centre and spread    4  (  0.073833,  0.000812, 12.016047 )
1.20041598
  WF centre and spread    5  ( -0.074405,  0.000860, 12.016047 )
1.19852074
  WF centre and spread    6  (  0.981954,  1.699716, 13.879735 )
1.42206137
  WF centre and spread    7  (  0.969059,  1.699661, 13.699575 )
1.48963342
  WF centre and spread    8  (  0.992903,  1.699641, 13.699532 )
1.48957706
  WF centre and spread    9  (  0.981954,  1.699716, 10.152358 )
1.42206142
  WF centre and spread   10  (  0.969059,  1.699661, 10.332518 )
1.48963342
  WF centre and spread   11  (  0.992903,  1.699641, 10.332561 )
1.48957709
  Sum of centres and spreads (  5.887099, 10.199778,132.176512 )
14.91598187

         Spreads (Ang^2)       Omega I      =    14.680180636
        ================       Omega D      =     0.002227028
                               Omega OD     =     0.233574203
    Final Spread (Ang^2)       Omega Total  =    14.915981867
 ------------------------------------------------------------------------------
 Time for wannierise            5.520 (sec)

 Writing checkpoint file ex1.chk... done

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


 Calculating interpolated band-structure

 Time to calculate interpolated band structure       0.020 (sec)

      Wannier Function Num:    1       Maximum Im/Re Ratio =    0.000073
      Wannier Function Num:    2       Maximum Im/Re Ratio =    0.000033
      Wannier Function Num:    3       Maximum Im/Re Ratio =    0.000029
      Wannier Function Num:    4       Maximum Im/Re Ratio =    0.001811
      Wannier Function Num:    5       Maximum Im/Re Ratio =    0.002631
      Wannier Function Num:    6       Maximum Im/Re Ratio =    0.000460
      Wannier Function Num:    7       Maximum Im/Re Ratio =    0.000360
      Wannier Function Num:    8       Maximum Im/Re Ratio =    0.000380
      Wannier Function Num:    9       Maximum Im/Re Ratio =    0.000465
      Wannier Function Num:   10       Maximum Im/Re Ratio =    0.000388
      Wannier Function Num:   11       Maximum Im/Re Ratio =    0.000376




Sincerely

Samudrala  Appalakondaiah
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