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Dear Haicheng,
<div class="">From the output file that you sent to me separately, you have not managed to obtain well-localised Wannier functions in the first place (i.e., even before reaching the transport part of the code). First you need to focus on this. Your system is
quite large and complicated (almost 500 WFs), so I would encourage you to start with a simpler version (maybe a narrow nanoribbon with a single vacancy / substitutional defect) in order to get a better feel for how to obtain localised WFs in this sort of system
before trying the full system that you are interested in.</div>
<div class="">With best wishes,</div>
<div class="">Arash</div>
<div class=""><br class="">
<div class="">
<div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;">
— <br class="">
Arash Mostofi — <a href="http://www.mostofigroup.org" class="">www.mostofigroup.org</a><br class="">
Director, CDT in Theory and Simulation of Materials<br class="">
Imperial College London</div>
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<br class="">
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<br class="Apple-interchange-newline">
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<br class="">
<div>
<blockquote type="cite" class="">
<div class="">On 16 May 2017, at 16:17, Haichang Lu <<a href="mailto:hl432@cam.ac.uk" class="">hl432@cam.ac.uk</a>> wrote:</div>
<br class="Apple-interchange-newline">
<div class="">
<div class="">Dear All,<br class="">
To make thing clear, attached is the atomic structure and wout file.<br class="">
I want to use 2 unit cells of Graphene nanoribbon as left and right lead.<br class="">
<br class="">
Thanks<br class="">
+---------------------------------------------------+<br class="">
| |<br class="">
| WANNIER90 |<br class="">
| |<br class="">
+---------------------------------------------------+<br class="">
| |<br class="">
| Welcome to the Maximally-Localized |<br class="">
| Generalized Wannier Functions code |<br class="">
| <a href="http://www.wannier.org" class="">http://www.wannier.org</a> |<br class="">
| |<br class="">
| Wannier90 v2.x Authors: |<br class="">
| Arash A. Mostofi (Imperial College London) |<br class="">
| Giovanni Pizzi (EPFL) |<br class="">
| Ivo Souza (Universidad del Pais Vasco) |<br class="">
| Jonathan R. Yates (University of Oxford) |<br class="">
| |<br class="">
| Wannier90 Contributors: |<br class="">
| Young-Su Lee (KIST, S. Korea) |<br class="">
| Matthew Shelley (Imperial College London) |<br class="">
| Nicolas Poilvert (Penn State University) |<br class="">
| Raffaello Bianco (Paris 6 and CNRS) |<br class="">
| Gabriele Sclauzero (ETH Zurich) |<br class="">
| David Strubbe (MIT, USA) |<br class="">
| Rei Sakuma (Lund University, Sweden) |<br class="">
| Yusuke Nomura (U. Tokyo, Japan) |<br class="">
| Takashi Koretsune (Riken, Japan) |<br class="">
| Yoshiro Nohara (ASMS Co. Ltd., Japan) |<br class="">
| Ryotaro Arita (Riken, Japan) |<br class="">
| Lorenzo Paulatto (UPMC Paris) |<br class="">
| Florian Thole (ETH Zurich) |<br class="">
| Pablo Garcia Fernandez (Unican, Spain) |<br class="">
| Dominik Gresch (ETH Zurich) |<br class="">
| Samuel Ponce (University of Oxford) |<br class="">
| Marco Gibertini (EPFL) |<br class="">
| Christian Stieger (ETHZ, CH) |<br class="">
| Stepan Tsirkin (Universidad del Pais Vasco) |<br class="">
| |<br class="">
| Wannier77 Authors: |<br class="">
| Nicola Marzari (EPFL) |<br class="">
| Ivo Souza (Universidad del Pais Vasco) |<br class="">
| David Vanderbilt (Rutgers University) |<br class="">
| |<br class="">
| Please cite |<br class="">
| |<br class="">
| [ref] "An updated version of Wannier90: |<br class="">
| A Tool for Obtaining Maximally Localised |<br class="">
| Wannier Functions", A. A. Mostofi, |<br class="">
| J. R. Yates, G. Pizzi, Y. S. Lee, |<br class="">
| I. Souza, D. Vanderbilt and N. Marzari, |<br class="">
| Comput. Phys. Commun. 185, 2309 (2014) |<br class="">
| <a href="http://dx.doi.org/10.1016/j.cpc.2014.05.003|" class="">http://dx.doi.org/10.1016/j.cpc.2014.05.003|</a><br class="">
| |<br class="">
| in any publications arising from the use of |<br class="">
| this code. For the method please cite |<br class="">
| |<br class="">
| [ref] "Maximally Localized Generalised Wannier |<br class="">
| Functions for Composite Energy Bands" |<br class="">
| N. Marzari and D. Vanderbilt |<br class="">
| Phys. Rev. B 56 12847 (1997) |<br class="">
| |<br class="">
| [ref] "Maximally Localized Wannier Functions |<br class="">
| for Entangled Energy Bands" |<br class="">
| I. Souza, N. Marzari and D. Vanderbilt |<br class="">
| Phys. Rev. B 65 035109 (2001) |<br class="">
| |<br class="">
| |<br class="">
| Copyright (c) 1996-2017 |<br class="">
| Arash A. Mostofi, Jonathan R. Yates, |<br class="">
| Young-Su Lee, Giovanni Pizzi, Ivo Souza, |<br class="">
| David Vanderbilt and Nicola Marzari |<br class="">
| |<br class="">
| Release: 2.1.0 13th January 2017 |<br class="">
| |<br class="">
| This program is free software; you can |<br class="">
| redistribute it and/or modify it under the terms |<br class="">
| of the GNU General Public License as published by |<br class="">
| the Free Software Foundation; either version 2 of |<br class="">
| the License, or (at your option) any later version|<br class="">
| |<br class="">
| This program is distributed in the hope that it |<br class="">
| will be useful, but WITHOUT ANY WARRANTY; without |<br class="">
| even the implied warranty of MERCHANTABILITY or |<br class="">
| FITNESS FOR A PARTICULAR PURPOSE. See the GNU |<br class="">
| General Public License for more details. |<br class="">
| |<br class="">
| You should have received a copy of the GNU General|<br class="">
| Public License along with this program; if not, |<br class="">
| write to the Free Software Foundation, Inc., |<br class="">
| 675 Mass Ave, Cambridge, MA 02139, USA. |<br class="">
| |<br class="">
+---------------------------------------------------+<br class="">
| Execution started on 16May2017 at 15:26:28 |<br class="">
+---------------------------------------------------+<br class="">
<br class="">
******************************************************************************<br class="">
* -> Using CODATA 2006 constant values *<br class="">
* (<a href="http://physics.nist.gov/cuu/Constants/index.html" class="">http://physics.nist.gov/cuu/Constants/index.html</a>) *<br class="">
* -> Using Bohr value from CODATA *<br class="">
******************************************************************************<br class="">
<br class="">
<br class="">
------<br class="">
SYSTEM<br class="">
------<br class="">
<br class="">
Lattice Vectors (Ang)<br class="">
a_1 28.620869 0.000000 0.000000<br class="">
a_2 0.000000 20.000000 0.000000<br class="">
a_3 0.000000 0.000000 37.350000<br class="">
<br class="">
Unit Cell Volume: 21379.78918 (Ang^3)<br class="">
<br class="">
Reciprocal-Space Vectors (Ang^-1)<br class="">
b_1 0.219532 0.000000 0.000000<br class="">
b_2 0.000000 0.314159 0.000000<br class="">
b_3 0.000000 0.000000 0.168225<br class="">
<br class="">
*----------------------------------------------------------------------------*<br class="">
| Site Fractional Coordinate Cartesian Coordinate (Ang) |<br class="">
+----------------------------------------------------------------------------+<br class="">
| H 1 0.79169 0.50000 0.08333 | 22.65885 10.00000 3.11251 |<br class="">
| H 2 0.79132 0.50000 0.01837 | 22.64814 10.00000 0.68596 |<br class="">
| H 3 0.77914 0.50000 0.56453 | 22.29976 10.00000 21.08512 |<br class="">
| H 4 0.78971 0.50000 0.30588 | 22.60226 10.00000 11.42446 |<br class="">
| H 5 0.78295 0.50000 0.42341 | 22.40861 10.00000 15.81437 |<br class="">
| H 6 0.77829 0.50000 0.24587 | 22.27522 10.00000 9.18328 |<br class="">
| H 7 0.21301 0.50000 0.35883 | 6.09666 10.00000 13.40233 |<br class="">
| H 8 0.21061 0.50000 0.19885 | 6.02794 10.00000 7.42698 |<br class="">
| H 9 0.79092 0.50000 0.13474 | 22.63678 10.00000 5.03262 |<br class="">
| H 10 0.79169 0.50000 0.85663 | 22.65885 10.00000 31.99531 |<br class="">
| H 11 0.79132 0.50000 0.79167 | 22.64814 10.00000 29.56876 |<br class="">
| H 12 0.78971 0.50000 0.62974 | 22.60226 10.00000 23.52086 |<br class="">
| H 13 0.78295 0.50000 0.74728 | 22.40861 10.00000 27.91077 |<br class="">
| H 14 0.21301 0.50000 0.68270 | 6.09666 10.00000 25.49873 |<br class="">
| H 15 0.21061 0.50000 0.97215 | 6.02794 10.00000 36.30978 |<br class="">
| H 16 0.79092 0.50000 0.90804 | 22.63678 10.00000 33.91542 |<br class="">
| H 17 -0.79169 -0.50000 0.08333 | -22.65885 -10.00000 3.11251 |<br class="">
| H 18 -0.79132 -0.50000 0.01837 | -22.64814 -10.00000 0.68596 |<br class="">
| H 19 -0.77914 -0.50000 0.56453 | -22.29976 -10.00000 21.08512 |<br class="">
| H 20 -0.78971 -0.50000 0.30588 | -22.60226 -10.00000 11.42446 |<br class="">
| H 21 -0.78295 -0.50000 0.42341 | -22.40861 -10.00000 15.81437 |<br class="">
| H 22 -0.77829 -0.50000 0.24587 | -22.27522 -10.00000 9.18328 |<br class="">
| H 23 -0.21301 -0.50000 0.35883 | -6.09666 -10.00000 13.40233 |<br class="">
| H 24 -0.21061 -0.50000 0.19885 | -6.02794 -10.00000 7.42698 |<br class="">
| H 25 -0.79092 -0.50000 0.13474 | -22.63678 -10.00000 5.03262 |<br class="">
| H 26 -0.79169 -0.50000 0.85663 | -22.65885 -10.00000 31.99531 |<br class="">
| H 27 -0.79132 -0.50000 0.79167 | -22.64814 -10.00000 29.56876 |<br class="">
| H 28 -0.78971 -0.50000 0.62974 | -22.60226 -10.00000 23.52086 |<br class="">
| H 29 -0.78295 -0.50000 0.74728 | -22.40861 -10.00000 27.91077 |<br class="">
| H 30 -0.21301 -0.50000 0.68270 | -6.09666 -10.00000 25.49873 |<br class="">
| H 31 -0.21061 -0.50000 0.97215 | -6.02794 -10.00000 36.30978 |<br class="">
| H 32 -0.79092 -0.50000 0.90804 | -22.63678 -10.00000 33.91542 |<br class="">
| C 1 0.67292 0.50000 0.03221 | 19.25943 10.00000 1.20289 |<br class="">
| C 2 0.58606 0.50000 0.03226 | 16.77364 10.00000 1.20488 |<br class="">
| C 3 0.58620 0.50000 0.07012 | 16.77766 10.00000 2.61909 |<br class="">
| C 4 0.67301 0.50000 0.07018 | 19.26216 10.00000 2.62132 |<br class="">
| C 5 0.75828 0.50000 0.06941 | 21.70257 10.00000 2.59257 |<br class="">
| C 6 0.54298 0.50000 0.01364 | 15.54054 10.00000 0.50945 |<br class="">
| C 7 0.71592 0.50000 0.01329 | 20.49032 10.00000 0.49622 |<br class="">
| C 8 0.75807 0.50000 0.03259 | 21.69663 10.00000 1.21718 |<br class="">
| C 9 0.54305 0.50000 0.08864 | 15.54261 10.00000 3.31074 |<br class="">
| C 10 0.71618 0.50000 0.08902 | 20.49759 10.00000 3.32503 |<br class="">
| C 11 0.62935 0.50000 0.08879 | 18.01258 10.00000 3.31618 |<br class="">
| C 12 0.37075 0.50000 0.01387 | 10.61117 10.00000 0.51801 |<br class="">
| C 13 0.71006 0.50000 0.56310 | 20.32247 10.00000 21.03178 |<br class="">
| C 14 0.62545 0.50000 0.45910 | 17.90092 10.00000 17.14731 |<br class="">
| C 15 0.54278 0.50000 0.56401 | 15.53477 10.00000 21.06584 |<br class="">
| C 16 0.62683 0.50000 0.56648 | 17.94031 10.00000 21.15785 |<br class="">
| C 17 0.66931 0.50000 0.51047 | 19.15617 10.00000 19.06609 |<br class="">
| C 18 0.58387 0.50000 0.51099 | 16.71097 10.00000 19.08565 |<br class="">
| C 19 0.67208 0.50000 0.14534 | 19.23565 10.00000 5.42861 |<br class="">
| C 20 0.54237 0.50000 0.20165 | 15.52310 10.00000 7.53152 |<br class="">
| C 21 0.58571 0.50000 0.14490 | 16.76347 10.00000 5.41205 |<br class="">
| C 22 0.71259 0.50000 0.20313 | 20.39482 10.00000 7.58704 |<br class="">
| C 23 0.58060 0.50000 0.40196 | 16.61729 10.00000 15.01313 |<br class="">
| C 24 0.70665 0.50000 0.24119 | 20.22491 10.00000 9.00858 |<br class="">
| C 25 0.62899 0.50000 0.12642 | 18.00211 10.00000 4.72193 |<br class="">
| C 26 0.75283 0.50000 0.29679 | 21.54657 10.00000 11.08514 |<br class="">
| C 27 0.67018 0.50000 0.40281 | 19.18106 10.00000 15.04500 |<br class="">
| C 28 0.54427 0.50000 0.23964 | 15.57742 10.00000 8.95054 |<br class="">
| C 29 0.75066 0.50000 0.40757 | 21.48465 10.00000 15.22274 |<br class="">
| C 30 0.62592 0.50000 0.23874 | 17.91444 10.00000 8.91711 |<br class="">
| C 31 0.54242 0.50000 0.34849 | 15.52441 10.00000 13.01618 |<br class="">
| C 32 0.67090 0.50000 0.18307 | 19.20178 10.00000 6.83783 |<br class="">
| C 33 0.71330 0.50000 0.35121 | 20.41521 10.00000 13.11778 |<br class="">
| C 34 0.58502 0.50000 0.18265 | 16.74388 10.00000 6.82212 |<br class="">
| C 35 0.62746 0.50000 0.20116 | 17.95851 10.00000 7.51328 |<br class="">
| C 36 0.45706 0.50000 0.12632 | 13.08134 10.00000 4.71795 |<br class="">
| C 37 0.71565 0.50000 0.12738 | 20.48250 10.00000 4.75782 |<br class="">
| C 38 0.75706 0.50000 0.14805 | 21.66773 10.00000 5.52961 |<br class="">
| C 39 0.75585 0.50000 0.18484 | 21.63300 10.00000 6.90394 |<br class="">
| C 40 0.67292 0.50000 0.80551 | 19.25943 10.00000 30.08568 |<br class="">
| C 41 0.58606 0.50000 0.80556 | 16.77364 10.00000 30.08768 |<br class="">
| C 42 0.58620 0.50000 0.84342 | 16.77766 10.00000 31.50189 |<br class="">
| C 43 0.67301 0.50000 0.84348 | 19.26216 10.00000 31.50412 |<br class="">
| C 44 0.75828 0.50000 0.84271 | 21.70257 10.00000 31.47537 |<br class="">
| C 45 0.54298 0.50000 0.78694 | 15.54054 10.00000 29.39225 |<br class="">
| C 46 0.71592 0.50000 0.78659 | 20.49032 10.00000 29.37902 |<br class="">
| C 47 0.75807 0.50000 0.80589 | 21.69663 10.00000 30.09998 |<br class="">
| C 48 0.54305 0.50000 0.86194 | 15.54261 10.00000 32.19354 |<br class="">
| C 49 0.71618 0.50000 0.86232 | 20.49759 10.00000 32.20783 |<br class="">
| C 50 0.58060 0.50000 0.72582 | 16.61729 10.00000 27.10953 |<br class="">
| C 51 0.75283 0.50000 0.62066 | 21.54657 10.00000 23.18154 |<br class="">
| C 52 0.67018 0.50000 0.72668 | 19.18106 10.00000 27.14140 |<br class="">
| C 53 0.75066 0.50000 0.73144 | 21.48465 10.00000 27.31914 |<br class="">
| C 54 0.54242 0.50000 0.67236 | 15.52441 10.00000 25.11258 |<br class="">
| C 55 0.71330 0.50000 0.67508 | 20.41521 10.00000 25.21418 |<br class="">
| C 56 0.62935 0.50000 0.86209 | 18.01258 10.00000 32.19898 |<br class="">
| C 57 0.37075 0.50000 0.78717 | 10.61117 10.00000 29.40081 |<br class="">
| C 58 0.67208 0.50000 0.91865 | 19.23565 10.00000 34.31141 |<br class="">
| C 59 0.54412 0.50000 0.97495 | 15.57310 10.00000 36.41432 |<br class="">
| C 60 0.58571 0.50000 0.91820 | 16.76347 10.00000 34.29485 |<br class="">
| C 61 0.71608 0.50000 0.97643 | 20.49482 10.00000 36.46984 |<br class="">
| C 62 0.62899 0.50000 0.89973 | 18.00211 10.00000 33.60473 |<br class="">
| C 63 0.67090 0.50000 0.95638 | 19.20178 10.00000 35.72063 |<br class="">
| C 64 0.58502 0.50000 0.95596 | 16.74388 10.00000 35.70492 |<br class="">
| C 65 0.63096 0.50000 0.97446 | 18.05851 10.00000 36.39608 |<br class="">
| C 66 0.45706 0.50000 0.89962 | 13.08134 10.00000 33.60075 |<br class="">
| C 67 0.71565 0.50000 0.90069 | 20.48250 10.00000 33.64062 |<br class="">
| C 68 0.75706 0.50000 0.92135 | 21.66773 10.00000 34.41241 |<br class="">
| C 69 0.75759 0.50000 0.95815 | 21.68300 10.00000 35.78673 |<br class="">
| C 70 -0.67292 -0.50000 0.03221 | -19.25943 -10.00000 1.20289 |<br class="">
| C 71 -0.58606 -0.50000 0.03226 | -16.77364 -10.00000 1.20488 |<br class="">
| C 72 -0.58620 -0.50000 0.07012 | -16.77766 -10.00000 2.61909 |<br class="">
| C 73 -0.67301 -0.50000 0.07018 | -19.26216 -10.00000 2.62132 |<br class="">
| C 74 -0.75828 -0.50000 0.06941 | -21.70257 -10.00000 2.59257 |<br class="">
| C 75 -0.54298 -0.50000 0.01364 | -15.54054 -10.00000 0.50945 |<br class="">
| C 76 -0.71592 -0.50000 0.01329 | -20.49032 -10.00000 0.49622 |<br class="">
| C 77 -0.75807 -0.50000 0.03259 | -21.69663 -10.00000 1.21718 |<br class="">
| C 78 -0.54305 -0.50000 0.08864 | -15.54261 -10.00000 3.31074 |<br class="">
| C 79 -0.71618 -0.50000 0.08902 | -20.49759 -10.00000 3.32503 |<br class="">
| C 80 -0.62935 -0.50000 0.08879 | -18.01258 -10.00000 3.31618 |<br class="">
| C 81 -0.37075 -0.50000 0.01387 | -10.61117 -10.00000 0.51801 |<br class="">
| C 82 -0.71006 -0.50000 0.56310 | -20.32247 -10.00000 21.03178 |<br class="">
| C 83 -0.62545 -0.50000 0.45910 | -17.90092 -10.00000 17.14731 |<br class="">
| C 84 -0.54278 -0.50000 0.56401 | -15.53477 -10.00000 21.06584 |<br class="">
| C 85 -0.62683 -0.50000 0.56648 | -17.94031 -10.00000 21.15785 |<br class="">
| C 86 -0.66931 -0.50000 0.51047 | -19.15617 -10.00000 19.06609 |<br class="">
| C 87 -0.58387 -0.50000 0.51099 | -16.71097 -10.00000 19.08565 |<br class="">
| C 88 -0.67208 -0.50000 0.14534 | -19.23565 -10.00000 5.42861 |<br class="">
| C 89 -0.54237 -0.50000 0.20165 | -15.52310 -10.00000 7.53152 |<br class="">
| C 90 -0.58571 -0.50000 0.14490 | -16.76347 -10.00000 5.41205 |<br class="">
| C 91 -0.71259 -0.50000 0.20313 | -20.39482 -10.00000 7.58704 |<br class="">
| C 92 -0.58060 -0.50000 0.40196 | -16.61729 -10.00000 15.01313 |<br class="">
| C 93 -0.70665 -0.50000 0.24119 | -20.22491 -10.00000 9.00858 |<br class="">
| C 94 -0.62899 -0.50000 0.12642 | -18.00211 -10.00000 4.72193 |<br class="">
| C 95 -0.75283 -0.50000 0.29679 | -21.54657 -10.00000 11.08514 |<br class="">
| C 96 -0.67018 -0.50000 0.40281 | -19.18106 -10.00000 15.04500 |<br class="">
| C 97 -0.54427 -0.50000 0.23964 | -15.57742 -10.00000 8.95054 |<br class="">
| C 98 -0.75066 -0.50000 0.40757 | -21.48465 -10.00000 15.22274 |<br class="">
| C 99 -0.62592 -0.50000 0.23874 | -17.91444 -10.00000 8.91711 |<br class="">
| C 100 -0.54242 -0.50000 0.34849 | -15.52441 -10.00000 13.01618 |<br class="">
| C 101 -0.67090 -0.50000 0.18307 | -19.20178 -10.00000 6.83783 |<br class="">
| C 102 -0.71330 -0.50000 0.35121 | -20.41521 -10.00000 13.11778 |<br class="">
| C 103 -0.58502 -0.50000 0.18265 | -16.74388 -10.00000 6.82212 |<br class="">
| C 104 -0.62746 -0.50000 0.20116 | -17.95851 -10.00000 7.51328 |<br class="">
| C 105 -0.45706 -0.50000 0.12632 | -13.08134 -10.00000 4.71795 |<br class="">
| C 106 -0.71565 -0.50000 0.12738 | -20.48250 -10.00000 4.75782 |<br class="">
| C 107 -0.75706 -0.50000 0.14805 | -21.66773 -10.00000 5.52961 |<br class="">
| C 108 -0.75585 -0.50000 0.18484 | -21.63300 -10.00000 6.90394 |<br class="">
| C 109 -0.67292 -0.50000 0.80551 | -19.25943 -10.00000 30.08568 |<br class="">
| C 110 -0.58606 -0.50000 0.80556 | -16.77364 -10.00000 30.08768 |<br class="">
| C 111 -0.58620 -0.50000 0.84342 | -16.77766 -10.00000 31.50189 |<br class="">
| C 112 -0.67301 -0.50000 0.84348 | -19.26216 -10.00000 31.50412 |<br class="">
| C 113 -0.75828 -0.50000 0.84271 | -21.70257 -10.00000 31.47537 |<br class="">
| C 114 -0.54298 -0.50000 0.78694 | -15.54054 -10.00000 29.39225 |<br class="">
| C 115 -0.71592 -0.50000 0.78659 | -20.49032 -10.00000 29.37902 |<br class="">
| C 116 -0.75807 -0.50000 0.80589 | -21.69663 -10.00000 30.09998 |<br class="">
| C 117 -0.54305 -0.50000 0.86194 | -15.54261 -10.00000 32.19354 |<br class="">
| C 118 -0.71618 -0.50000 0.86232 | -20.49759 -10.00000 32.20783 |<br class="">
| C 119 -0.58060 -0.50000 0.72582 | -16.61729 -10.00000 27.10953 |<br class="">
| C 120 -0.75283 -0.50000 0.62066 | -21.54657 -10.00000 23.18154 |<br class="">
| C 121 -0.67018 -0.50000 0.72668 | -19.18106 -10.00000 27.14140 |<br class="">
| C 122 -0.75066 -0.50000 0.73144 | -21.48465 -10.00000 27.31914 |<br class="">
| C 123 -0.54242 -0.50000 0.67236 | -15.52441 -10.00000 25.11258 |<br class="">
| C 124 -0.71330 -0.50000 0.67508 | -20.41521 -10.00000 25.21418 |<br class="">
| C 125 -0.62935 -0.50000 0.86209 | -18.01258 -10.00000 32.19898 |<br class="">
| C 126 -0.37075 -0.50000 0.78717 | -10.61117 -10.00000 29.40081 |<br class="">
| C 127 -0.67208 -0.50000 0.91865 | -19.23565 -10.00000 34.31141 |<br class="">
| C 128 -0.54412 -0.50000 0.97495 | -15.57310 -10.00000 36.41432 |<br class="">
| C 129 -0.58571 -0.50000 0.91820 | -16.76347 -10.00000 34.29485 |<br class="">
| C 130 -0.71608 -0.50000 0.97643 | -20.49482 -10.00000 36.46984 |<br class="">
| C 131 -0.62899 -0.50000 0.89973 | -18.00211 -10.00000 33.60473 |<br class="">
| C 132 -0.67090 -0.50000 0.95638 | -19.20178 -10.00000 35.72063 |<br class="">
| C 133 -0.58502 -0.50000 0.95596 | -16.74388 -10.00000 35.70492 |<br class="">
| C 134 -0.63096 -0.50000 0.97446 | -18.05851 -10.00000 36.39608 |<br class="">
| C 135 -0.45706 -0.50000 0.89962 | -13.08134 -10.00000 33.60075 |<br class="">
| C 136 -0.71565 -0.50000 0.90069 | -20.48250 -10.00000 33.64062 |<br class="">
| C 137 -0.75706 -0.50000 0.92135 | -21.66773 -10.00000 34.41241 |<br class="">
| C 138 -0.75759 -0.50000 0.95815 | -21.68300 -10.00000 35.78673 |<br class="">
| C 139 0.50000 0.50000 0.06999 | 14.31043 10.00000 2.61423 |<br class="">
| C 140 0.50000 0.50000 0.03225 | 14.31043 10.00000 1.20458 |<br class="">
| C 141 0.50000 0.50000 0.29695 | 14.31043 10.00000 11.09112 |<br class="">
| C 142 0.50000 0.50000 0.40432 | 14.31043 10.00000 15.10131 |<br class="">
| C 143 0.50000 0.50000 0.14513 | 14.31043 10.00000 5.42079 |<br class="">
| C 144 0.50000 0.50000 0.18271 | 14.31043 10.00000 6.82435 |<br class="">
| C 145 0.50000 0.50000 0.84329 | 14.31043 10.00000 31.49703 |<br class="">
| C 146 0.50000 0.50000 0.80555 | 14.31043 10.00000 30.08738 |<br class="">
| C 147 0.50000 0.50000 0.62082 | 14.31043 10.00000 23.18752 |<br class="">
| C 148 0.50000 0.50000 0.72819 | 14.31043 10.00000 27.19771 |<br class="">
| C 149 0.50000 0.50000 0.91844 | 14.31043 10.00000 34.30359 |<br class="">
| C 150 0.50000 0.50000 0.95601 | 14.31043 10.00000 35.70715 |<br class="">
| N 1 0.54108 0.50000 0.42131 | 15.48626 10.00000 15.73584 |<br class="">
| N 2 0.66850 0.50000 0.58372 | 19.13305 10.00000 21.80198 |<br class="">
| N 3 0.66694 0.50000 0.47591 | 19.08847 10.00000 17.77511 |<br class="">
| N 4 0.54393 0.50000 0.52897 | 15.56762 10.00000 19.75685 |<br class="">
| N 5 0.58457 0.50000 0.47606 | 16.73087 10.00000 17.78066 |<br class="">
| N 6 0.71058 0.50000 0.52764 | 20.33731 10.00000 19.70737 |<br class="">
| N 7 0.71052 0.50000 0.42322 | 20.33577 10.00000 15.80722 |<br class="">
| N 8 0.58476 0.50000 0.58429 | 16.73633 10.00000 21.82330 |<br class="">
| N 9 0.62690 0.50000 0.53025 | 17.94238 10.00000 19.80502 |<br class="">
| N 10 0.62584 0.50000 0.42102 | 17.91213 10.00000 15.72520 |<br class="">
| N 11 0.75062 0.50000 0.58107 | 21.48328 10.00000 21.70308 |<br class="">
| N 12 0.66595 0.50000 0.25818 | 19.05998 10.00000 9.64312 |<br class="">
| N 13 0.54166 0.50000 0.31320 | 15.50279 10.00000 11.69808 |<br class="">
| N 14 0.67191 0.50000 0.36731 | 19.23059 10.00000 13.71894 |<br class="">
| N 15 0.71498 0.50000 0.31596 | 20.46321 10.00000 11.80107 |<br class="">
| N 16 0.58300 0.50000 0.36640 | 16.68585 10.00000 13.68520 |<br class="">
| N 17 0.58465 0.50000 0.25673 | 16.73321 10.00000 9.58884 |<br class="">
| N 18 0.75521 0.50000 0.37131 | 21.61487 10.00000 13.86829 |<br class="">
| N 19 0.74826 0.50000 0.26058 | 21.41591 10.00000 9.73268 |<br class="">
| N 20 0.54108 0.50000 0.74517 | 15.48626 10.00000 27.83224 |<br class="">
| N 21 0.71052 0.50000 0.74708 | 20.33577 10.00000 27.90362 |<br class="">
| N 22 0.62584 0.50000 0.74489 | 17.91213 10.00000 27.82160 |<br class="">
| N 23 0.54166 0.50000 0.63707 | 15.50279 10.00000 23.79448 |<br class="">
| N 24 0.67191 0.50000 0.69117 | 19.23059 10.00000 25.81534 |<br class="">
| N 25 0.71498 0.50000 0.63983 | 20.46321 10.00000 23.89747 |<br class="">
| N 26 0.58300 0.50000 0.69027 | 16.68585 10.00000 25.78160 |<br class="">
| N 27 0.75521 0.50000 0.69517 | 21.61487 10.00000 25.96469 |<br class="">
| N 28 -0.54108 -0.50000 0.42131 | -15.48626 -10.00000 15.73584 |<br class="">
| N 29 -0.66850 -0.50000 0.58372 | -19.13305 -10.00000 21.80198 |<br class="">
| N 30 -0.66694 -0.50000 0.47591 | -19.08847 -10.00000 17.77511 |<br class="">
| N 31 -0.54393 -0.50000 0.52897 | -15.56762 -10.00000 19.75685 |<br class="">
| N 32 -0.58457 -0.50000 0.47606 | -16.73087 -10.00000 17.78066 |<br class="">
| N 33 -0.71058 -0.50000 0.52764 | -20.33731 -10.00000 19.70737 |<br class="">
| N 34 -0.71052 -0.50000 0.42322 | -20.33577 -10.00000 15.80722 |<br class="">
| N 35 -0.58476 -0.50000 0.58429 | -16.73633 -10.00000 21.82330 |<br class="">
| N 36 -0.62690 -0.50000 0.53025 | -17.94238 -10.00000 19.80502 |<br class="">
| N 37 -0.62584 -0.50000 0.42102 | -17.91213 -10.00000 15.72520 |<br class="">
| N 38 -0.75062 -0.50000 0.58107 | -21.48328 -10.00000 21.70308 |<br class="">
| N 39 -0.66595 -0.50000 0.25818 | -19.05998 -10.00000 9.64312 |<br class="">
| N 40 -0.54166 -0.50000 0.31320 | -15.50279 -10.00000 11.69808 |<br class="">
| N 41 -0.67191 -0.50000 0.36731 | -19.23059 -10.00000 13.71894 |<br class="">
| N 42 -0.71498 -0.50000 0.31596 | -20.46321 -10.00000 11.80107 |<br class="">
| N 43 -0.58300 -0.50000 0.36640 | -16.68585 -10.00000 13.68520 |<br class="">
| N 44 -0.58465 -0.50000 0.25673 | -16.73321 -10.00000 9.58884 |<br class="">
| N 45 -0.75521 -0.50000 0.37131 | -21.61487 -10.00000 13.86829 |<br class="">
| N 46 -0.74826 -0.50000 0.26058 | -21.41591 -10.00000 9.73268 |<br class="">
| N 47 -0.54108 -0.50000 0.74517 | -15.48626 -10.00000 27.83224 |<br class="">
| N 48 -0.71052 -0.50000 0.74708 | -20.33577 -10.00000 27.90362 |<br class="">
| N 49 -0.62584 -0.50000 0.74489 | -17.91213 -10.00000 27.82160 |<br class="">
| N 50 -0.54166 -0.50000 0.63707 | -15.50279 -10.00000 23.79448 |<br class="">
| N 51 -0.67191 -0.50000 0.69117 | -19.23059 -10.00000 25.81534 |<br class="">
| N 52 -0.71498 -0.50000 0.63983 | -20.46321 -10.00000 23.89747 |<br class="">
| N 53 -0.58300 -0.50000 0.69027 | -16.68585 -10.00000 25.78160 |<br class="">
| N 54 -0.75521 -0.50000 0.69517 | -21.61487 -10.00000 25.96469 |<br class="">
| N 55 0.50000 0.50000 0.58236 | 14.31043 10.00000 21.75109 |<br class="">
| N 56 0.50000 0.50000 0.36717 | 14.31043 10.00000 13.71394 |<br class="">
| N 57 0.50000 0.50000 0.25915 | 14.31043 10.00000 9.67918 |<br class="">
| N 58 0.50000 0.50000 0.69104 | 14.31043 10.00000 25.81034 |<br class="">
*----------------------------------------------------------------------------*<br class="">
<br class="">
------------<br class="">
K-POINT GRID<br class="">
------------<br class="">
<br class="">
Grid size = 1 x 1 x 1 Total points = 1<br class="">
<br class="">
<br class="">
*---------------------------------- MAIN ------------------------------------*<br class="">
| Number of Wannier Functions : 461 |<br class="">
| Number of input Bloch states : 554 |<br class="">
| Output verbosity (1=low, 5=high) : 1 |<br class="">
| Timing Level (1=low, 5=high) : 1 |<br class="">
| Optimisation (0=memory, 3=speed) : 3 |<br class="">
| Length Unit : Ang |<br class="">
| Post-processing setup (write *.nnkp) : F |<br class="">
| Using Gamma-only branch of algorithms : T |<br class="">
*----------------------------------------------------------------------------*<br class="">
*------------------------------- WANNIERISE ---------------------------------*<br class="">
| Total number of iterations : 100 |<br class="">
| Number of CG steps before reset : 5 |<br class="">
| Trial step length for line search : 2.000 |<br class="">
| Convergence tolerence : 0.100E-06 |<br class="">
| Convergence window : 20 |<br class="">
| Iterations between writing output : 1 |<br class="">
| Iterations between backing up to disk : 100 |<br class="">
| Write r^2_nm to file : F |<br class="">
| Write xyz WF centres to file : F |<br class="">
| Write on-site energies <0n|H|0n> to file : F |<br class="">
| Use guiding centre to control phases : F |<br class="">
| Use phases for initial projections : F |<br class="">
*----------------------------------------------------------------------------*<br class="">
*------------------------------- DISENTANGLE --------------------------------*<br class="">
| Using band disentanglement : T |<br class="">
| Total number of iterations : 200 |<br class="">
| Mixing ratio : 0.500 |<br class="">
| Convergence tolerence : 1.000E-10 |<br class="">
| Convergence window : 3 |<br class="">
*----------------------------------------------------------------------------*<br class="">
*------------------------------- TRANSPORT ----------------------------------*<br class="">
| Transport mode : lcr |<br class="">
| Hamiltonian from external files : F |<br class="">
| System extended in : z |<br class="">
| Centre of the unit cell to which WF are translated (fract. coords): |<br class="">
| 0.500000, 0.500000, 0.500000 |<br class="">
| Fermi energy (eV) : 0.000 |<br class="">
*----------------------------------------------------------------------------*<br class="">
Time to read parameters 0.016 (sec)<br class="">
<br class="">
*---------------------------------- K-MESH ----------------------------------*<br class="">
+----------------------------------------------------------------------------+<br class="">
| Distance to Nearest-Neighbour Shells |<br class="">
| ------------------------------------ |<br class="">
| Shell Distance (Ang^-1) Multiplicity |<br class="">
| ----- ----------------- ------------ |<br class="">
| 1 0.168225 2 |<br class="">
| 2 0.219532 2 |<br class="">
| 3 0.276575 4 |<br class="">
| 4 0.314159 2 |<br class="">
| 5 0.336449 2 |<br class="">
| 6 0.356364 4 |<br class="">
| 7 0.383263 4 |<br class="">
| 8 0.401736 4 |<br class="">
| 9 0.418557 8 |<br class="">
| 10 0.439063 2 |<br class="">
| 11 0.460319 4 |<br class="">
| 12 0.470187 4 |<br class="">
+----------------------------------------------------------------------------+<br class="">
| The b-vectors are chosen automatically |<br class="">
| SVD found small singular value, Rejecting this shell and trying the next |<br class="">
| The following shells are used: 1, 2, 4 |<br class="">
+----------------------------------------------------------------------------+<br class="">
| Shell # Nearest-Neighbours |<br class="">
| ----- -------------------- |<br class="">
| 1 2 |<br class="">
| 2 2 |<br class="">
| 4 2 |<br class="">
+----------------------------------------------------------------------------+<br class="">
| Completeness relation is fully satisfied [Eq. (B1), PRB 56, 12847 (1997)] |<br class="">
+----------------------------------------------------------------------------+<br class="">
| b_k Vectors (Ang^-1) and Weights (Ang^2) |<br class="">
| ---------------------------------------- |<br class="">
| No. b_k(x) b_k(y) b_k(z) w_b |<br class="">
| --- -------------------------------- -------- |<br class="">
| 1 0.000000 0.000000 0.168225 17.668166 |<br class="">
| 2 0.000000 0.000000 -0.168225 17.668166 |<br class="">
| 3 0.219532 0.000000 0.000000 10.374709 |<br class="">
| 4 -0.219532 0.000000 0.000000 10.374709 |<br class="">
| 5 0.000000 0.314159 0.000000 5.066059 |<br class="">
| 6 0.000000 -0.314159 0.000000 5.066059 |<br class="">
+----------------------------------------------------------------------------+<br class="">
| b_k Directions (Ang^-1) |<br class="">
| ----------------------- |<br class="">
| No. x y z |<br class="">
| --- -------------------------------- |<br class="">
| 1 0.000000 0.000000 0.168225 |<br class="">
| 2 0.219532 0.000000 0.000000 |<br class="">
| 3 0.000000 0.314159 0.000000 |<br class="">
+----------------------------------------------------------------------------+<br class="">
<br class="">
+----------------------------------------------------------------------------+<br class="">
| Gamma-point: number of the b-vectors is reduced by half |<br class="">
+----------------------------------------------------------------------------+<br class="">
| b_k Vectors (Ang^-1) and Weights (Ang^2) |<br class="">
| ---------------------------------------- |<br class="">
| No. b_k(x) b_k(y) b_k(z) w_b |<br class="">
| --- -------------------------------- -------- |<br class="">
| 1 0.000000 0.000000 0.168225 35.336333 |<br class="">
| 2 0.219532 0.000000 0.000000 20.749417 |<br class="">
| 3 0.000000 0.314159 0.000000 10.132118 |<br class="">
+----------------------------------------------------------------------------+<br class="">
<br class="">
*============================================================================*<br class="">
| MEMORY ESTIMATE |<br class="">
| Maximum RAM allocated during each phase of the calculation |<br class="">
*============================================================================*<br class="">
| Disentanglement 49.15 Mb |<br class="">
| Wannierise: 65.82 Mb |<br class="">
| plot_wannier: 65.82 Mb |<br class="">
*----------------------------------------------------------------------------*<br class="">
<br class="">
Reading restart information from file Gr_CNAC_Gr.chk :<br class="">
written on 16May2017 at 14:50:55 ... done<br class="">
<br class="">
Restarting Wannier90 from transport routines ...<br class="">
<br class="">
<br class="">
*---------------------------------------------------------------------------*<br class="">
| TRANSPORT |<br class="">
*---------------------------------------------------------------------------*<br class="">
<br class="">
<br class="">
Calculation of Quantum Conductance and DoS: lead-conductor-lead mode<br class="">
<br class="">
Translated centres<br class="">
translation centre in fractional coordinate: 0.500000 0.500000 0.500000<br class="">
WF centre 1 ( 13.044159, 9.996161, 25.132759 )<br class="">
WF centre 2 ( 8.743826, 10.003360, 28.073156 )<br class="">
WF centre 3 ( 8.333963, 10.270369, 20.169384 )<br class="">
WF centre 4 ( 11.999645, 10.276792, 14.194827 )<br class="">
WF centre 5 ( 13.160077, 9.999809, 16.027225 )<br class="">
WF centre 6 ( 16.701959, 10.353912, 6.387238 )<br class="">
WF centre 7 ( 22.230613, 10.000041, 11.315282 )<br class="">
WF centre 8 ( 10.689458, 10.000454, 19.811732 )<br class="">
WF centre 9 ( 21.161025, 9.685993, 5.212481 )<br class="">
WF centre 10 ( 16.183001, 9.728870, 9.194902 )<br class="">
WF centre 11 ( 13.011548, 10.289544, 20.331230 )<br class="">
WF centre 12 ( 17.492875, 9.828687, 8.740867 )<br class="">
WF centre 13 ( 8.117872, 10.004954, 36.201551 )<br class="">
WF centre 14 ( 4.754591, 10.001256, 28.958016 )<br class="">
WF centre 15 ( 8.300932, 10.000764, 27.908382 )<br class="">
WF centre 16 ( 19.232962, 9.723499, 14.419729 )<br class="">
WF centre 17 ( 5.103745, 10.001768, 9.211211 )<br class="">
WF centre 18 ( 10.869972, 10.326274, 0.755226 )<br class="">
WF centre 19 ( 20.287482, 9.728888, 20.167557 )<br class="">
WF centre 20 ( 9.504259, 10.000299, 22.113954 )<br class="">
WF centre 21 ( 7.438987, 10.310449, 29.784800 )<br class="">
WF centre 22 ( 21.315179, 10.257677, 25.759476 )<br class="">
WF centre 23 ( 7.799388, 9.999863, 27.620101 )<br class="">
WF centre 24 ( 19.883124, 9.981667, 28.062382 )<br class="">
WF centre 25 ( 15.007745, 9.720130, 2.925082 )<br class="">
WF centre 26 ( 16.258741, 10.332552, 36.362779 )<br class="">
WF centre 27 ( 6.332595, 10.023308, 5.187343 )<br class="">
WF centre 28 ( 20.179684, 9.976763, 32.563756 )<br class="">
WF centre 29 ( 4.351359, 10.010020, 34.994789 )<br class="">
WF centre 30 ( 9.354838, 10.000310, 26.420040 )<br class="">
WF centre 31 ( 13.804678, 10.001821, 25.535104 )<br class="">
WF centre 32 ( 15.340488, 10.000562, 19.570543 )<br class="">
WF centre 33 ( 18.065806, 10.261619, 31.810611 )<br class="">
WF centre 34 ( 9.644009, 10.303672, 31.637805 )<br class="">
WF centre 35 ( 6.932352, 9.954763, 1.908123 )<br class="">
WF centre 36 ( 7.462039, 9.718704, 5.240420 )<br class="">
WF centre 37 ( 18.583207, 9.718130, 17.543841 )<br class="">
WF centre 38 ( 19.818814, 10.086245, 31.914946 )<br class="">
WF centre 39 ( 6.390257, 9.999082, 11.315300 )<br class="">
WF centre 40 ( 14.310813, 9.979859, 10.274763 )<br class="">
WF centre 41 ( 22.300473, 9.999499, 29.752058 )<br class="">
WF centre 42 ( 19.048519, 10.002380, 9.953985 )<br class="">
WF centre 43 ( 22.059706, 9.999452, 27.705151 )<br class="">
WF centre 44 ( 7.065841, 10.000142, 26.557417 )<br class="">
WF centre 45 ( 7.168390, 10.003296, 15.134534 )<br class="">
WF centre 46 ( 13.585614, 9.723938, 11.505376 )<br class="">
WF centre 47 ( 17.951722, 10.220556, 8.154149 )<br class="">
WF centre 48 ( 11.833401, 9.999345, 18.360541 )<br class="">
WF centre 49 ( 17.794916, 10.042761, 29.695817 )<br class="">
WF centre 50 ( 7.305419, 10.257754, 25.759552 )<br class="">
WF centre 51 ( 18.598306, 9.991426, 29.748002 )<br class="">
WF centre 52 ( 23.301358, 14.090403, 13.251279 )<br class="">
WF centre 53 ( 9.695258, 10.339612, 6.663192 )<br class="">
WF centre 54 ( 19.403643, 10.255100, 9.367440 )<br class="">
WF centre 55 ( 6.733629, 10.000406, 9.441715 )<br class="">
WF centre 56 ( 12.891872, 10.071612, 4.874154 )<br class="">
WF centre 57 ( 20.221874, 9.691810, 7.934049 )<br class="">
WF centre 58 ( 8.845414, 10.307968, 3.118257 )<br class="">
WF centre 59 ( 8.948274, 9.686763, 29.804014 )<br class="">
WF centre 60 ( 20.312992, 10.242357, 8.181184 )<br class="">
WF centre 61 ( 7.109180, 9.997447, 23.320186 )<br class="">
WF centre 62 ( 12.906028, 9.749214, 33.607411 )<br class="">
WF centre 63 ( 21.498026, 10.012565, 22.315250 )<br class="">
WF centre 64 ( 16.614480, 9.719230, 26.332122 )<br class="">
WF centre 65 ( 6.524626, 9.999187, 15.599530 )<br class="">
WF centre 66 ( 9.320261, 9.637853, 1.384593 )<br class="">
WF centre 67 ( 9.442492, 9.999795, 27.028866 )<br class="">
WF centre 68 ( 7.112458, 9.999363, 27.304793 )<br class="">
WF centre 69 ( 10.915899, 9.813925, 7.456000 )<br class="">
WF centre 70 ( 15.571668, 10.273412, 7.492746 )<br class="">
WF centre 71 ( 21.199361, 10.310127, 34.120686 )<br class="">
WF centre 72 ( 5.059234, 9.985760, 13.362206 )<br class="">
WF centre 73 ( 21.555066, 9.999819, 26.557382 )<br class="">
WF centre 74 ( 7.089252, 9.909552, 31.412708 )<br class="">
WF centre 75 ( 7.504941, 10.057396, 31.901142 )<br class="">
WF centre 76 ( 22.250325, 10.002573, 7.266382 )<br class="">
WF centre 77 ( 5.443440, 5.834058, 13.104946 )<br class="">
WF centre 78 ( 21.452249, 10.004237, 15.135210 )<br class="">
WF centre 79 ( 7.520694, 9.740196, 9.542435 )<br class="">
WF centre 80 ( 12.805171, 9.737039, 27.613958 )<br class="">
WF centre 81 ( 19.788376, 10.001011, 19.464936 )<br class="">
WF centre 82 ( 12.458532, 10.237288, 9.213753 )<br class="">
WF centre 83 ( 9.623628, 9.999886, 13.551048 )<br class="">
WF centre 84 ( 8.291901, 9.730959, 11.785369 )<br class="">
WF centre 85 ( 8.249194, 9.999226, 16.106907 )<br class="">
WF centre 86 ( 15.029155, 10.038049, 32.041809 )<br class="">
WF centre 87 ( 19.103682, 9.992875, 18.973044 )<br class="">
WF centre 88 ( 8.886725, 10.284215, 29.790340 )<br class="">
WF centre 89 ( 10.896303, 9.646558, 0.215786 )<br class="">
WF centre 90 ( 16.832509, 10.004242, 18.087038 )<br class="">
WF centre 91 ( 19.271963, 10.001092, 30.790996 )<br class="">
WF centre 92 ( 11.433320, 10.001684, 21.517534 )<br class="">
WF centre 93 ( 14.773603, 10.338078, 2.938920 )<br class="">
WF centre 94 ( 15.895213, 9.721230, 15.428829 )<br class="">
WF centre 95 ( 21.148697, 10.307379, 5.194202 )<br class="">
WF centre 96 ( 11.998954, 9.723369, 14.194509 )<br class="">
WF centre 97 ( 22.095624, 9.989000, 13.633455 )<br class="">
WF centre 98 ( 13.028178, 9.712128, 20.306072 )<br class="">
WF centre 99 ( 19.828688, 10.281845, 13.481009 )<br class="">
WF centre 100 ( 14.322505, 10.057091, 9.667940 )<br class="">
WF centre 101 ( 10.048642, 10.005628, 4.991281 )<br class="">
WF centre 102 ( 8.746490, 9.942653, 31.746288 )<br class="">
WF centre 103 ( 9.523756, 9.999931, 18.985825 )<br class="">
WF centre 104 ( 16.930462, 10.001279, 25.648750 )<br class="">
WF centre 105 ( 14.310494, 10.001247, 26.425793 )<br class="">
WF centre 106 ( 15.770347, 10.000622, 11.576201 )<br class="">
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WF centre 412 ( 18.909581, 10.083586, 5.979621 )<br class="">
WF centre 413 ( 21.205070, 10.289203, 36.015161 )<br class="">
WF centre 414 ( 19.659186, 9.720905, 25.627788 )<br class="">
WF centre 415 ( 13.585784, 10.274202, 23.601949 )<br class="">
WF centre 416 ( 16.325996, 10.268789, 21.509990 )<br class="">
WF centre 417 ( 5.181274, 9.998157, 20.260552 )<br class="">
WF centre 418 ( 12.087714, 9.683049, 35.308012 )<br class="">
WF centre 419 ( 17.978856, 9.711231, 7.384080 )<br class="">
WF centre 420 ( 18.446857, 10.001254, 15.433119 )<br class="">
WF centre 421 ( 17.398649, 9.996666, 36.054478 )<br class="">
WF centre 422 ( 19.830502, 10.000824, 27.612876 )<br class="">
WF centre 423 ( 11.005335, 10.095316, 32.251199 )<br class="">
WF centre 424 ( 20.821355, 9.999836, 27.619900 )<br class="">
WF centre 425 ( 7.602527, 10.004981, 7.260773 )<br class="">
WF centre 426 ( 14.487645, 10.189152, 21.647619 )<br class="">
WF centre 427 ( 15.508359, 10.053292, 13.032837 )<br class="">
WF centre 428 ( 12.482774, 9.996394, 13.439010 )<br class="">
WF centre 429 ( 15.121839, 9.709602, 29.660078 )<br class="">
WF centre 430 ( 20.329543, 10.268820, 11.783182 )<br class="">
WF centre 431 ( 14.854827, 9.621634, 1.070843 )<br class="">
WF centre 432 ( 10.040838, 10.001256, 9.290438 )<br class="">
WF centre 433 ( 16.959656, 10.021678, 17.733728 )<br class="">
WF centre 434 ( 9.022492, 9.667689, 34.262932 )<br class="">
WF centre 435 ( 9.196825, 10.257575, 9.371119 )<br class="">
WF centre 436 ( 9.573608, 10.003543, 9.952721 )<br class="">
WF centre 437 ( 10.680992, 10.000704, 20.372721 )<br class="">
WF centre 438 ( 21.493864, 10.070571, 31.471388 )<br class="">
WF centre 439 ( 23.867234, 9.997387, 28.957062 )<br class="">
WF centre 440 ( 7.304297, 9.742036, 25.760107 )<br class="">
WF centre 441 ( 6.678156, 10.017018, 21.381679 )<br class="">
WF centre 442 ( 10.712209, 9.999794, 16.326707 )<br class="">
WF centre 443 ( 6.941814, 10.041281, 30.771627 )<br class="">
WF centre 444 ( 18.827864, 10.315879, 35.555940 )<br class="">
WF centre 445 ( 13.802594, 10.021507, 21.476858 )<br class="">
WF centre 446 ( 8.006641, 10.000249, 19.524715 )<br class="">
WF centre 447 ( 11.319496, 10.251301, 9.183495 )<br class="">
WF centre 448 ( 17.951570, 9.995433, 21.147184 )<br class="">
WF centre 449 ( 23.520358, 10.002864, 9.213920 )<br class="">
WF centre 450 ( 18.442725, 10.012316, 27.528382 )<br class="">
WF centre 451 ( 7.441698, 9.679489, 29.795083 )<br class="">
WF centre 452 ( 14.006398, 9.751313, 31.899078 )<br class="">
WF centre 453 ( 14.972579, 10.001251, 27.564412 )<br class="">
WF centre 454 ( 11.858633, 9.999538, 22.116352 )<br class="">
WF centre 455 ( 8.147904, 9.721543, 24.374529 )<br class="">
WF centre 456 ( 7.505531, 9.882456, 2.993974 )<br class="">
WF centre 457 ( 21.700485, 9.970511, 1.905193 )<br class="">
WF centre 458 ( 19.827899, 9.720570, 13.480147 )<br class="">
WF centre 459 ( 21.316993, 9.742060, 25.760318 )<br class="">
WF centre 460 ( 19.176945, 9.997749, 27.030981 )<br class="">
WF centre 461 ( 21.353297, 10.256504, 13.705475 )<br class="">
------------------------------------------------------------------------------<br class="">
<br class="">
Maximum imaginary part of the real-space Hamiltonian: 0.000000<br class="">
<br class="">
------------------------------------------------------------------------------<br class="">
Maximum real part of the real-space Hamiltonian at each lattice point<br class="">
--------------------------------------------------------------<br class="">
Lattice point R Max |H_ij(R)|<br class="">
-1 4.079355<br class="">
0 19.487953<br class="">
1 4.079355<br class="">
--------------------------------------------------------------<br class="">
<br class="">
Number of unit cells inside the principal layer: 1<br class="">
Number of Wannier Functions inside the principal layer: 43<br class="">
------------------------- 2c2 Calculation Type: ------------------------------<br class="">
<br class="">
Reading Gr_CNAC_Gr.unkg file<br class="">
<br class="">
Sorting WFs into principal layers<br class="">
<br class="">
Inconsistent number of groups among principal layers: restarting sorting...<br class="">
<br class="">
Sorting WFs into principal layers<br class="">
<br class="">
Exiting.......<br class="">
Sorting techniques exhausted: Inconsistent number of groups among principal layers<br class="">
<br class="">
---<br class="">
Haichang Lu<br class="">
Department of Engineering , University of Cambridge<br class="">
<br class="">
Centre for Advanced Photonics and Electronics,9 JJ Thomson Ave, Cambridge<br class="">
CB3 0FA, United Kingdom<br class="">
<br class="">
St. Edmund's college<br class="">
Tel: +44(0) 7778 392573<br class="">
<br class="">
On 2017-05-16 14:47, Haichang Lu wrote:<br class="">
<blockquote type="cite" class="">Dear All,<br class="">
Below is the input file:<br class="">
num_bands = 554<br class="">
num_wann = 461<br class="">
conv_tol = 1.0d-7<br class="">
conv_window = 20<br class="">
translate_home_cell = .true.<br class="">
!dis_win_max = 7.5<br class="">
!dis_froz_max = -2.30<br class="">
!dis_conv_tol = 1.0d-9<br class="">
!dis_conv_window = 20<br class="">
!guiding_centres = .true.<br class="">
!num_print_cycles = 10<br class="">
# Transport<br class="">
transport = .true.<br class="">
transport_mode = lcr<br class="">
tran_read_ht = .false.<br class="">
one_dim_axis = z<br class="">
fermi_energy = 0<br class="">
tran_win_min = -15<br class="">
tran_win_max = 15<br class="">
tran_energy_step = 0.01<br class="">
translation_centre_frac = 0.5 0.5 0.5<br class="">
tran_num_cell_ll = 1<br class="">
tran_num_rr = 54<br class="">
tran_num_ll = 54<br class="">
dist_cutoff = 4.26<br class="">
dist_cutoff_mode = one_dim<br class="">
! SYSTEM<br class="">
begin unit_cell_cart<br class="">
Ang<br class="">
28.620869129221902 0.000000000000000 0.000000000000000<br class="">
0.000000000000000 19.999999943129701 0.000000000000000<br class="">
0.000000000000000 0.000000000000000 37.350000000000001<br class="">
end unit_cell_cart<br class="">
! KPOINTS<br class="">
mp_grid : 1 1 1<br class="">
gamma_only = .true.<br class="">
begin kpoints<br class="">
0.0000 0.0000 0.0000<br class="">
end kpoints<br class="">
begin atoms_frac<br class="">
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N 0.6669424290904130 0.5000000000000000 0.4759064451312000<br class="">
N 0.5439253285960340 0.5000000000000000 0.5289652747441830<br class="">
N 0.5845689064938940 0.5000000000000000 0.4760551744834840<br class="">
N 0.7105763742774670 0.5000000000000000 0.5276403204014351<br class="">
N 0.7105222874689660 0.5000000000000000 0.4232186752789690<br class="">
N 0.5847595817591159 0.5000000000000000 0.5842917220858700<br class="">
N 0.6268984443976630 0.5000000000000000 0.5302549077099270<br class="">
N 0.6258415990618180 0.5000000000000000 0.4210226491485590<br class="">
N 0.7506160617192740 0.5000000000000000 0.5810730858375940<br class="">
N 0.6659470073675330 0.5000000000000000 0.2581825661711530<br class="">
N 0.5416603132741310 0.5000000000000000 0.3132016776997550<br class="">
N 0.6719078862969961 0.5000000000000000 0.3673077606479680<br class="">
N 0.7149751632917250 0.5000000000000000 0.3159591370745861<br class="">
N 0.5829958215370810 0.5000000000000000 0.3664042214230470<br class="">
N 0.5846506244251990 0.5000000000000000 0.2567294130469170<br class="">
N 0.7552137767770520 0.5000000000000000 0.3713063948367240<br class="">
N 0.7482619786482662 0.5000000000000000 0.2605804847512340<br class="">
N 0.5410829445468121 0.5000000000000000 0.7451736690129650<br class="">
N 0.7105222874689660 0.5000000000000000 0.7470847996242400<br class="">
N 0.6258415990618180 0.5000000000000000 0.7448887734938301<br class="">
N 0.5416603132741310 0.5000000000000000 0.6370678020450260<br class="">
N 0.6719078862969961 0.5000000000000000 0.6911738849932390<br class="">
N 0.7149751632917250 0.5000000000000000 0.6398252614198570<br class="">
N 0.5829958215370810 0.5000000000000000 0.6902703457683180<br class="">
N 0.7552137767770520 0.5000000000000000 0.6951725191819970<br class="">
N -0.5410829445468122 -0.4999999999999999 0.4213075446676921<br class="">
N -0.6685000360612061 -0.4999999999999999 0.5837210067491560<br class="">
N -0.6669424290904131 -0.4999999999999999 0.4759064451312000<br class="">
N -0.5439253285960342 -0.4999999999999999 0.5289652747441830<br class="">
N -0.5845689064938942 -0.4999999999999999 0.4760551744834840<br class="">
N -0.7105763742774671 -0.4999999999999999 0.5276403204014351<br class="">
N -0.7105222874689661 -0.4999999999999999 0.4232186752789690<br class="">
N -0.5847595817591160 -0.4999999999999999 0.5842917220858700<br class="">
N -0.6268984443976631 -0.4999999999999999 0.5302549077099270<br class="">
N -0.6258415990618181 -0.4999999999999999 0.4210226491485590<br class="">
N -0.7506160617192741 -0.4999999999999999 0.5810730858375940<br class="">
N -0.6659470073675331 -0.4999999999999999 0.2581825661711530<br class="">
N -0.5416603132741310 -0.4999999999999999 0.3132016776997550<br class="">
N -0.6719078862969961 -0.4999999999999999 0.3673077606479680<br class="">
N -0.7149751632917251 -0.4999999999999999 0.3159591370745861<br class="">
N -0.5829958215370811 -0.4999999999999999 0.3664042214230470<br class="">
N -0.5846506244251991 -0.4999999999999999 0.2567294130469170<br class="">
N -0.7552137767770522 -0.4999999999999999 0.3713063948367240<br class="">
N -0.7482619786482662 -0.4999999999999999 0.2605804847512340<br class="">
N -0.5410829445468122 -0.4999999999999999 0.7451736690129650<br class="">
N -0.7105222874689661 -0.4999999999999999 0.7470847996242400<br class="">
N -0.6258415990618181 -0.4999999999999999 0.7448887734938301<br class="">
N -0.5416603132741310 -0.4999999999999999 0.6370678020450260<br class="">
N -0.6719078862969961 -0.4999999999999999 0.6911738849932390<br class="">
N -0.7149751632917251 -0.4999999999999999 0.6398252614198570<br class="">
N -0.5829958215370811 -0.4999999999999999 0.6902703457683180<br class="">
N -0.7552137767770522 -0.4999999999999999 0.6951725191819970<br class="">
N 0.5000000000000000 0.5000000000000000 0.5823584575610350<br class="">
N 0.5000000000000000 0.5000000000000000 0.3671738149164150<br class="">
N 0.5000000000000000 0.5000000000000000 0.2591481079130980<br class="">
N 0.5000000000000000 0.5000000000000000 0.6910399392616872<br class="">
end atoms_frac<br class="">
begin projections<br class="">
random<br class="">
end projections<br class="">
---<br class="">
Haichang Lu<br class="">
Department of Engineering , University of Cambridge<br class="">
Centre for Advanced Photonics and Electronics,9 JJ Thomson Ave, Cambridge<br class="">
CB3 0FA, United Kingdom<br class="">
St. Edmund's college<br class="">
Tel: +44(0) 7778 392573<br class="">
On 2017-05-16 10:11, Haichang Lu wrote:<br class="">
<blockquote type="cite" class="">Dear All,<br class="">
I am conducting lcr transport calculation while I found a message in<br class="">
the end of my unfinished calculation.<br class="">
Reading CNNRAC_LCR.unkg file<br class="">
Sorting WFs into principal layers<br class="">
Inconsistent number of groups among principal layers: restarting sorting...<br class="">
Sorting WFs into principal layers<br class="">
Exiting.......<br class="">
Sorting techniques exhausted: Inconsistent number of groups among<br class="">
principal layers<br class="">
I set number of unit cell in side the principle layers into 1 and<br class="">
number of wannier functions inside the principle layer into 54, which<br class="">
is the number of wannier function of a unit cell of lead.<br class="">
I only put one unit cell in the left and right lead.<br class="">
However, when I calculate your tutorial of example 15 of defect CNT, I<br class="">
found lcr need 4 Principle layers, with 2 at each end.<br class="">
I wonder if only 1 unit cell at each lead is enough? Or more for buffer region.<br class="">
And can anyone explain what is sorted index and unsorted index in<br class="">
principle layer sorting procedure?<br class="">
</blockquote>
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