[Wannier] Stars in sum of centres
박민규
minkyupark at ulsan.ac.kr
Tue Jun 2 03:48:28 CEST 2020
Thanks for the clarification.
Best,
============================================
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
============================================
On 2 Jun 2020, at 10:41 AM, Jesse Vaitkus <jesse.vaitkus at rmit.edu.au<mailto:jesse.vaitkus at rmit.edu.au>> wrote:
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>
————————————————————————————————
Dear Minkyu,
This is not a problem. Just there are too few digits reserved to write a 3digit negative number.
Regards,
Stepan.
________________________________
From: Wannier <wannier-bounces at lists.quantum-espresso.org<mailto:wannier-bounces at lists.quantum-espresso.org>> on behalf of 박민규 <minkyupark at ulsan.ac.kr<mailto:minkyupark at ulsan.ac.kr>>
Sent: Tuesday, 2 June 2020 11:35 AM
To: wannier at lists.quantum-espresso.org<mailto:wannier at lists.quantum-espresso.org> <wannier at lists.quantum-espresso.org<mailto: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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