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 minkyup...@ulsan.ac.kr<mailto:minkyup...@ulsan.ac.kr> +82-52-259-1473 ============================================
On 2 Jun 2020, at 10:41 AM, Jesse Vaitkus <jesse.vait...@rmit.edu.au<mailto:jesse.vait...@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.vait...@rmit.edu.au<mailto:jesse.vait...@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-boun...@lists.quantum-espresso.org<mailto:wannier-boun...@lists.quantum-espresso.org>> on behalf of 박민규 <minkyup...@ulsan.ac.kr<mailto:minkyup...@ulsan.ac.kr>> Sent: Tuesday, 2 June 2020 11:35 AM To: wannier@lists.quantum-espresso.org<mailto:wannier@lists.quantum-espresso.org> <wannier@lists.quantum-espresso.org<mailto:wannier@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 minkyup...@ulsan.ac.kr<mailto:minkyup...@ulsan.ac.kr> +82-52-259-1473 ============================================
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