[Wannier] Spread of the Wannier Function

Valerio Vitale vv284 at cam.ac.uk
Thu Feb 14 18:47:41 CET 2019


Dear Kenan,

from your output it is clear that the disentanglement step was not 
successful in minimising Omega_I. This usually means that either the 
initial projections aren't good or that the energy windows you specified 
are not good. Also you are not minimising Omega since you have specified 
num_iter = 0.

A possible solution could be to delete the dis_froz_max and dis_froz_min 
from the input (these are advanced keywords that should be used only if 
you know exactly what you are doing) and play with dis_win_max instead 
(dis_win_max = 2 to start with). Also you want num_iter > 0 (ie 1000).

Having said that, for 2D materials it is usually harder to find the 
correct parameters for a good interpolation of the band structure.

Hope this helps,

Valerio

On 14/02/2019 16:08, Kenan Song wrote:
> Dear All,
>
> I am a new user in Wannier90 code.
>
> I am currently using Wannier90 (version 2.1.0) to compute the 
> Hamiltonian matrix based on maximally localised wannier basis. I 
> overlap the band structure calculated by wannier90 code with that 
> calculated by VASP code (version 5.4.1). They match well according to me.
>
> However, I also check 'wannier90.wout' file and find the spread of the 
> wannier function is very large (maximum value reaches 104.34329562) 
> while the lattice constant is just 2.5 Angstroms. I am not sure 
> whether the hamiltonian I obtained is really reliable or not. I have 
> been trying to modify the frozen energy window and number of 
> disentanglement iteration many times but the spread of the wannier 
> function is till very large.
>
> I paste my 'wannier90.win' and 'wannier90.wout' files below. Would 
> anyone please provide any suggestion on how to modify the input 
> parameter so as to reduce the spread of the wannier function? Thank 
> you very much in advance.
>
> Kind regards,
>
> Kenan Song
>
> ----------------------wannier90.win file-------------------
> num_wann = 70
> num_bands = 96
> dis_num_iter = 2500
> num_iter = 0
> guiding_centres = .true.
> dis_froz_min = -1.0
> dis_froz_max = 1.0
> spinors = .true.
> write_hr = true
> write_tb = true
> begin projections
> C  : s; px; py; pz
> Co : s; px; py; pz; dz2; dxz; dyz; dxy; dx2-y2
> end projections
> begin unit_cell_cart
>      2.5070000     0.0000000     0.0000000
>     -1.2535000     2.1711257     0.0000000
>      0.0000000     0.0000000    32.0190010
> end unit_cell_cart
> begin atoms_cart
> C        1.2535000     0.7237086  8.1691010
> C        0.0000000     0.0000000  8.1691010
> Co       1.2535000     0.7237086  2.2983135
> Co      -0.0000000     1.4474171  4.2147650
> Co       1.2535000     0.7237086  6.1691010
> end atoms_cart
> bands_plot = .true.
> bands_num_points = 200
> begin kpoint_path
> K6 -0.3333333333  0.6666666667  0.0000000000 K1 0.3333333333  
> 0.3333333333  0.0000000000
> K1 0.3333333333  0.3333333333  0.0000000000 K2 0.6666666667 
> -0.3333333333  0.0000000000
> end kpoint_path
> bands_plot_format = gnuplot xmgrace
> mp_grid =    41    41     1
> begin kpoints
>       0.000000000000      0.000000000000 0.000000000000
> ...
> ...
> ...
> end kpoints
>
> ----------------------Part of my wannier90.wout file-------------------
>                    Extraction of optimally-connected subspace
>  ------------------------------------------
>  +---------------------------------------------------------------------+<-- 
> DIS
>  |  Iter     Omega_I(i-1)      Omega_I(i)   Delta (frac.)    Time  
>  |<-- DIS
>  +---------------------------------------------------------------------+<-- 
> DIS
>        1     595.91705408     483.75441668    2.319E-01    208.00    
> <-- DIS
>        2     532.30535215     436.09257721    2.206E-01    251.71    
> <-- DIS
> ...
> ...
> ...
>     2489     114.28544069     114.28050761    4.317E-05  ********    
> <-- DIS
>     2490     114.28262958     114.27770589    4.309E-05  ********    
> <-- DIS
>     2491     114.27982382     114.27490954    4.300E-05  ********    
> <-- DIS
>     2492     114.27702343     114.27211855    4.292E-05  ********    
> <-- DIS
>     2493     114.27422841     114.26933293    4.284E-05  ********    
> <-- DIS
>     2494     114.27143875     114.26655269    4.276E-05  ********    
> <-- DIS
>     2495     114.26865447     114.26377782    4.268E-05  ********    
> <-- DIS
>     2496     114.26587556     114.26100832    4.260E-05  ********    
> <-- DIS
>     2497     114.26310202     114.25824420    4.252E-05  ********    
> <-- DIS
>     2498     114.26033385     114.25548546    4.243E-05  ********    
> <-- DIS
>     2499     114.25757106     114.25273210    4.235E-05  ********    
> <-- DIS
>     2500     114.25481365     114.24998411    4.227E-05  ********    
> <-- DIS
>
>      <<< Warning: Maximum number of disentanglement iterations reached >>>
>           <<< Disentanglement convergence criteria not satisfied >>>
>       0     0.154E+04     0.0000000000  1541.8617455776   ********  
> <-- CONV
>         O_D=    213.0503351 O_OD=  1214.5614263 O_TOT=   1541.8617456 
> <-- SPRD
>  ------------------------------------------------------------------------------
>  Final State
>   WF centre and spread    1  (  1.253641, 0.710709,  8.210565 )    
> 19.86392746
>   WF centre and spread    2  (  1.253487, 0.725644,  8.493223 )    
>  3.07215178
>   WF centre and spread    3  (  1.248848, 0.569849,  8.420361 )    
> 29.67428907
>   WF centre and spread    4  (  1.258844, 0.780699,  8.400786 )    
> 26.28325739
>   WF centre and spread    5  (  0.000198, -0.002061,  8.185572 )    
> 13.09585655
>   WF centre and spread    6  ( -0.000067, -0.002226,  8.331007 )    
>  1.77821204
>   WF centre and spread    7  ( -0.006058, 0.068986,  8.457730 )    
> 29.60907905
>   WF centre and spread    8  (  0.006021, 0.044562,  8.435251 )    
> 26.56375802
>   WF centre and spread    9  (  1.255893, 0.705541,  1.533851 )    
> 38.64801395
>   WF centre and spread   10  (  1.253969, 0.730238,  1.506962 )    
> 12.81445193
>   WF centre and spread   11  (  1.302439, 0.850862,  1.730220 )  
>  104.34329562
>   WF centre and spread   12  (  1.303922, 0.648824,  1.822292 )    
> 66.13877206
>   WF centre and spread   13  (  1.253480, 0.723347,  2.264538 )    
>  0.67073375
>   WF centre and spread   14  (  1.253601, 0.724636,  2.280547 )    
>  0.91745878
>   WF centre and spread   15  (  1.253371, 0.723355,  2.280107 )    
>  0.82130574
>   WF centre and spread   16  (  1.253469, 0.723858,  2.295381 )    
>  0.69954178
>   WF centre and spread   17  (  1.253471, 0.723915,  2.295509 )    
>  0.82313892
>   WF centre and spread   18  (  0.000868, 1.439152,  4.756862 )    
> 30.00197416
>   WF centre and spread   19  (  0.000403, 1.451803,  3.540187 )    
> 27.98622038
>   WF centre and spread   20  ( -0.013100, 1.765854,  4.191920 )    
> 88.06070209
>   WF centre and spread   21  ( -0.029792, 0.979549,  4.144471 )    
> 68.77563194
>   WF centre and spread   22  (  0.000019, 1.447714,  4.212466 )    
>  0.56314281
>   WF centre and spread   23  (  0.000069, 1.446618,  4.211540 )    
>  1.11696392
>   WF centre and spread   24  (  0.000002, 1.447527,  4.211879 )    
>  0.85938352
>   WF centre and spread   25  ( -0.000017, 1.448795,  4.215030 )    
>  0.66506000
>   WF centre and spread   26  ( -0.000007, 1.445362,  4.215033 )    
>  0.74535504
>   WF centre and spread   27  (  1.248570, 0.734404,  5.311996 )    
> 40.47711164
>   WF centre and spread   28  (  1.253802, 0.740370,  6.604945 )    
> 22.02727635
>   WF centre and spread   29  (  1.279873, 0.866005,  6.212518 )    
> 59.96319431
>   WF centre and spread   30  (  1.249473, 0.589377,  6.241871 )    
> 45.79654817
>   WF centre and spread   31  (  1.253513, 0.723527,  6.164161 )    
>  0.54026209
>   WF centre and spread   32  (  1.253505, 0.723663,  6.171451 )    
>  0.74596024
>   WF centre and spread   33  (  1.253492, 0.724284,  6.170582 )    
>  0.65458311
>   WF centre and spread   34  (  1.253483, 0.722504,  6.168206 )    
>  0.58434787
>   WF centre and spread   35  (  1.253556, 0.725393,  6.168468 )    
>  0.67063012
>   WF centre and spread   36  (  1.253064, 0.702688,  8.229122 )    
> 19.57480721
>   WF centre and spread   37  (  1.253492, 0.725775,  8.488203 )    
>  3.05114946
>   WF centre and spread   38  (  1.257244, 0.552900,  8.559319 )    
> 27.77228747
>   WF centre and spread   39  (  1.251125, 0.788770,  8.530872 )    
> 24.25973470
>   WF centre and spread   40  ( -0.000309, -0.007620,  8.227813 )    
> 13.66626960
>   WF centre and spread   41  (  0.000029, -0.002468,  8.329941 )    
>  1.88982233
>   WF centre and spread   42  (  0.002471, 0.086331,  8.584302 )    
> 27.54847852
>   WF centre and spread   43  ( -0.002601, 0.025751,  8.559167 )    
> 24.39421614
>   WF centre and spread   44  (  1.256205, 0.719572,  1.230760 )    
> 33.55328559
>   WF centre and spread   45  (  1.253738, 0.735281,  1.463102 )    
> 12.86609182
>   WF centre and spread   46  (  1.210342, 0.557715,  1.381038 )    
> 99.99019380
>   WF centre and spread   47  (  1.277723, 0.842908,  1.513278 )    
> 65.25944318
>   WF centre and spread   48  (  1.253508, 0.723482,  2.265108 )    
>  0.76754791
>   WF centre and spread   49  (  1.253466, 0.725351,  2.278298 )    
>  1.02088181
>   WF centre and spread   50  (  1.253494, 0.722252,  2.277226 )    
>  0.90000626
>   WF centre and spread   51  (  1.253426, 0.724143,  2.294948 )    
>  0.79873648
>   WF centre and spread   52  (  1.253670, 0.723827,  2.294942 )    
>  0.94449496
>   WF centre and spread   53  (  0.000331, 1.431161,  4.581740 )    
> 27.76778812
>   WF centre and spread   54  ( -0.000378, 1.466914,  3.346653 )    
> 24.81610534
>   WF centre and spread   55  (  0.004336, 1.841127,  3.835065 )    
> 92.45155299
>   WF centre and spread   56  ( -0.001279, 0.849492,  3.825633 )    
> 73.08640096
>   WF centre and spread   57  ( -0.000001, 1.447665,  4.211354 )    
>  0.59750354
>   WF centre and spread   58  (  0.000130, 1.444950,  4.210183 )    
>  1.26388286
>   WF centre and spread   59  ( -0.000017, 1.448966,  4.210545 )    
>  0.95144412
>   WF centre and spread   60  ( -0.000045, 1.450557,  4.213674 )    
>  0.77018921
>   WF centre and spread   61  (  0.000134, 1.442919,  4.213745 )    
>  0.87059505
>   WF centre and spread   62  (  1.250527, 0.744346,  5.301990 )    
> 50.07966837
>   WF centre and spread   63  (  1.253229, 0.749786,  6.585936 )    
> 22.31465994
>   WF centre and spread   64  (  1.225545, 0.886592,  6.196968 )    
> 67.90887178
>   WF centre and spread   65  (  1.257413, 0.572844,  6.222334 )    
> 51.18972483
>   WF centre and spread   66  (  1.253490, 0.723571,  6.162633 )    
>  0.57001829
>   WF centre and spread   67  (  1.253494, 0.723256,  6.171068 )    
>  0.80484716
>   WF centre and spread   68  (  1.253502, 0.724474,  6.170269 )    
>  0.70136089
>   WF centre and spread   69  (  1.253470, 0.721758,  6.167183 )    
>  0.64741966
>   WF centre and spread   70  (  1.253630, 0.726026,  6.167333 )    
>  0.76067354
>   Sum of centres and spreads ( 55.193839, 57.615703,354.159234 )  
> 1541.86174552
>
>          Spreads (Ang^2)       Omega I =   114.249984108
>         ================       Omega D =   213.050335126
>                                Omega OD  =  1214.561426344
>     Final Spread (Ang^2)       Omega Total =  1541.861745578
>  ------------------------------------------------------------------------------
>  Time for wannierise            2.497 (sec)
>
>  Writing checkpoint file wannier90.chk... done
>
>  *---------------------------------------------------------------------------*
>  |                               PLOTTING                             
>     |
>  *---------------------------------------------------------------------------*
>
>
>  Calculating interpolated band-structure
>
>  Time to calculate interpolated band structure       8.073 (sec)
>
>  Exiting.......
>  wrong irdist_ws
>
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