[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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