[Wannier] Problem with wannier interpolated band structure

Gibertini Marco marco.gibertini at epfl.ch
Tue Jul 26 09:27:40 CEST 2016


Dear Samudrala,

from your input and (fairly limited) output it seems like your Im/Re 
ratios are already quite good and the locations of Wannier functions are 
meaningful, so it might be sufficient to give the code some more steps 
to converge (i.e. try to increase num_iter).

Anyway, it's not clear how you disentangle the input 40 bands from the 
11 you want to wannierize.
A better specification of energy windows and/or excluding bands might 
help improving the results!

Finally, the k-point path doesn't seem appropriate for 2D NbSe2. Are you 
sure it's correct and that it's the same you used in the DFT 
calculations you want to compare with?

Hope this helps.
Kind regards,

Marco Gibertini

****************************************
Post-doctoral Research Scientist
Theory and Simulation of Materials
École Polytechnique Fédérale de Lausanne


On 07/26/2016 05:13 AM, Kondaiah Samudrala wrote:
>
> 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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> Wannier at quantum-espresso.org
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