[Wannier] Stars in sum of centres
박민규
minkyupark at ulsan.ac.kr
Tue Jun 2 03:35:19 CEST 2020
Dear all,
Sometimes I get many stars like ********** instead of proper numbers at the end of one cycle. For example, this shows stars for x component of sum of WF centers.
932 -0.443E-02 0.0413437937 56.1814104292 322.95 <-- CONV
O_D= 0.1095380 O_OD= 18.2902512 O_TOT= 56.1814104 <-- SPRD
Delta: O_D= -0.5844885E-03 O_OD= -0.3848247E-02 O_TOT= -0.4432735E-02 <-- DLTA
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Cycle: 933
WF centre and spread 1 ( 0.696223, 0.849493, 0.908662 ) 2.60410702
WF centre and spread 2 ( -1.017761, -0.698930, 0.787730 ) 2.51438807
WF centre and spread 3 ( 0.725892, 1.022499, -0.771473 ) 2.47371297
WF centre and spread 4 ( 0.713776, -0.811980, -0.952140 ) 2.53087063
WF centre and spread 5 ( -0.784420, 1.172430, 0.677601 ) 2.44904711
WF centre and spread 6 ( 0.858234, -0.680300, 0.942667 ) 2.54277596
WF centre and spread 7 ( -0.848806, -0.739795, -0.859130 ) 2.58879564
WF centre and spread 8 ( -1.058215, 0.842171, -0.643097 ) 2.45912272
WF centre and spread 9 ( -3.085604, 3.093711, 2.932369 ) 0.17892875
WF centre and spread 10 ( -3.097536, 2.695010, 2.926902 ) 0.22668902
WF centre and spread 11 ( -2.783850, 2.913714, 2.742156 ) 0.28810594
WF centre and spread 12 ( -2.750748, 2.851986, 2.772285 ) 0.48602375
WF centre and spread 13 ( -2.600476, 2.954609, 2.918744 ) 0.22376447
WF centre and spread 14 ( -2.593848, 2.885906, 2.921410 ) 0.27966121
WF centre and spread 15 ( -2.970695, 2.608754, 2.894405 ) 0.23380864
WF centre and spread 16 ( -3.017619, 3.160143, 2.889790 ) 0.36124701
WF centre and spread 17 ( -2.898053, 2.906183, 3.023567 ) 0.54176252
WF centre and spread 18 ( -2.893191, 2.883562, 3.009086 ) 0.83468542
WF centre and spread 19 ( -3.044938, 2.899403, 2.854526 ) 0.72174199
WF centre and spread 20 ( -3.080687, 2.875656, 2.837223 ) 0.81609476
WF centre and spread 21 ( -2.891559, 2.859660, 2.898501 ) 0.83337183
WF centre and spread 22 ( -2.890312, 2.969734, 2.901658 ) 1.09247576
WF centre and spread 23 ( -3.023994, 3.005343, 2.898394 ) 0.46004384
WF centre and spread 24 ( -3.023670, 2.820576, 2.903258 ) 0.73281808
WF centre and spread 25 ( -2.751946, 2.783139, 2.893841 ) 0.71901021
WF centre and spread 26 ( -2.699221, 2.926482, 2.888871 ) 0.84767403
WF centre and spread 27 ( -1.626366, 1.276886, 1.559303 ) 0.34597024
WF centre and spread 28 ( -1.637527, 1.569357, 1.542350 ) 0.25415220
WF centre and spread 29 ( -1.399352, 1.400812, 1.210353 ) 0.45188112
WF centre and spread 30 ( -1.366600, 1.424347, 1.222467 ) 0.44030629
WF centre and spread 31 ( -1.179627, 1.507850, 1.493928 ) 0.37026066
WF centre and spread 32 ( -1.175600, 1.517807, 1.495363 ) 0.33370326
WF centre and spread 33 ( -1.522159, 1.683188, 1.449406 ) 0.33034049
WF centre and spread 34 ( -1.550321, 1.254940, 1.456019 ) 0.41603101
WF centre and spread 35 ( -1.419345, 1.430012, 1.670279 ) 0.66476205
WF centre and spread 36 ( -1.421689, 1.433753, 1.691205 ) 0.55568089
WF centre and spread 37 ( -1.846958, 1.027139, 0.994257 ) 2.08050029
WF centre and spread 38 ( -1.624184, 1.462821, 1.266277 ) 0.54996922
WF centre and spread 39 ( -1.463163, 1.631082, 1.401476 ) 1.16794423
WF centre and spread 40 ( -1.435623, 1.538211, 1.491870 ) 0.89981753
WF centre and spread 41 ( -1.554663, 1.430016, 1.444682 ) 0.79305458
WF centre and spread 42 ( -1.526374, 1.550986, 1.441998 ) 0.69246286
WF centre and spread 43 ( -0.987972, 0.889271, 1.795633 ) 2.21807134
WF centre and spread 44 ( -1.265615, 1.251178, 1.420941 ) 0.48990303
WF centre and spread 45 ( -4.571269, 4.309879, 4.258812 ) 0.25586354
WF centre and spread 46 ( -4.530621, 4.518924, 4.272259 ) 0.23667173
WF centre and spread 47 ( -4.285316, 4.300602, 4.570966 ) 0.48584209
WF centre and spread 48 ( -4.268687, 4.313747, 4.573110 ) 0.44135450
WF centre and spread 49 ( -4.080212, 4.410426, 4.287815 ) 0.37972066
WF centre and spread 50 ( -4.068516, 4.415136, 4.296730 ) 0.33512247
WF centre and spread 51 ( -4.410819, 4.375678, 4.311881 ) 0.46163736
WF centre and spread 52 ( -4.444455, 4.091014, 4.299313 ) 0.36055454
WF centre and spread 53 ( -4.331235, 4.313059, 4.094751 ) 0.64243394
WF centre and spread 54 ( -4.316858, 4.319332, 4.077717 ) 0.54031499
WF centre and spread 55 ( -4.543916, 4.310728, 4.483605 ) 1.11319672
WF centre and spread 56 ( -4.526642, 4.324080, 4.439918 ) 0.84961663
WF centre and spread 57 ( -4.024103, 4.695260, 4.714316 ) 1.86621944
WF centre and spread 58 ( -4.336076, 4.452091, 4.427696 ) 0.80953208
WF centre and spread 59 ( -4.353846, 4.355433, 4.327732 ) 0.85608557
WF centre and spread 60 ( -4.426497, 4.451016, 4.333416 ) 0.64535193
WF centre and spread 61 ( -3.811579, 3.873881, 3.936833 ) 2.31177229
WF centre and spread 62 ( -4.159305, 4.146204, 4.353473 ) 0.49032893
Sum of centres and spreads (**********,156.305309,156.305950 ) 56.17715804
The final result looks fine.
Spreads (Ang^2) Omega I = 37.781621188
================ Omega D = 0.118353809
Omega OD = 18.029629637
Final Spread (Ang^2) Omega Total = 55.929604635
While I can obtain many reasonable result (e.g., band structure compatible with DFT calculation) with this seemingly weird stars, I want to make it sure whether it is harmless or it may cause any trouble.
I am using Wannier90 v3.1 and I compiled Quantum ESPRESSO v6.5 using pw2wannier90.f90 provided by Wannier90 v3.1.
Best regards,
============================================
Minkyu Park
Research Institute of Basic Sciences, University of Ulsan,
93, Daehak-ro, Nam-gu, Ulsan, 44610 Republic of Korea
minkyupark at ulsan.ac.kr<mailto:minkyupark at ulsan.ac.kr>
+82-52-259-1473
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