[Wannier] Spread of the Wannier Function
Giovanni Pizzi
giovanni.pizzi at epfl.ch
Thu Feb 14 18:41:20 CET 2019
Dear Kenan,
A couple of preliminary comments
1. In my experience, if the disentanglement does not converge in a few iterations (let’s say < ~100/200, but it depends on the thresholds and on the # of WFs), most probably the final Wannierisation will not be good and you need to play more with # of WFs and the windows.
2. Indeed the spreads are quite large. Did you try to print the Im/Re ratio? (Printed by asking to plot the WF in real space). Also, you might want to give a look to the WFs in real space)
3. Could you double check that the band plot you get has been regenerated by the code and you are not looking at some old file? I’m saying this because at the end the code has stopped/crashed (maybe delete the interpolated band structure and run Wannier90 again to double check)
Best,
Giovanni
--
Giovanni Pizzi
Theory and Simulation of Materials and MARVEL, EPFL
http://people.epfl.ch/giovanni.pizzi
http://nccr-marvel.ch/en/people/profile/giovanni-pizzi
On 14 Feb 2019, at 17:08, Kenan Song <kenan.song at kaust.edu.sa<mailto:kenan.song at kaust.edu.sa>> 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<http://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<http://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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