[Wannier] Stars in sum of centres

Jesse Vaitkus jesse.vaitkus at rmit.edu.au
Tue Jun 2 03:41:16 CEST 2020


RMIT Classification: Trusted

It's harmless, it's just due to the number representation chosen in the source.

The number is expected to fit into a box of a certain size and because the number is too long, it shows an error. You can change the source code to add more digits or change to scientific representation if you want.

Cheers,
Jesse

--------------------------------
Mr. Jesse Vaitkus MAIP
BAppSc(Phys) Hons, BAppSc(Nano)

PhD candidate
Room 14.12.06

Chemical and Quantum Physics
School of Applied Sciences
RMIT University
Victoria 3001
Australia

jesse.vaitkus at rmit.edu.au<mailto:jesse.vaitkus at rmit.edu.au>
--------------------------------
________________________________
From: Wannier <wannier-bounces at lists.quantum-espresso.org> on behalf of 박민규 <minkyupark at ulsan.ac.kr>
Sent: Tuesday, 2 June 2020 11:35 AM
To: wannier at lists.quantum-espresso.org <wannier at lists.quantum-espresso.org>
Subject: [Wannier] Stars in sum of centres

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
 ------------------------------------------------------------------------------
 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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