[Wannier] Principle layers
Haichang Lu
hl432 at cam.ac.uk
Tue May 16 17:17:37 CEST 2017
Dear All,
To make thing clear, attached is the atomic structure and wout file.
I want to use 2 unit cells of Graphene nanoribbon as left and right
lead.
Thanks
+---------------------------------------------------+
| |
| WANNIER90 |
| |
+---------------------------------------------------+
| |
| Welcome to the Maximally-Localized |
| Generalized Wannier Functions code |
| http://www.wannier.org |
| |
| Wannier90 v2.x Authors: |
| Arash A. Mostofi (Imperial College London) |
| Giovanni Pizzi (EPFL) |
| Ivo Souza (Universidad del Pais Vasco) |
| Jonathan R. Yates (University of Oxford) |
| |
| Wannier90 Contributors: |
| Young-Su Lee (KIST, S. Korea) |
| Matthew Shelley (Imperial College London) |
| Nicolas Poilvert (Penn State University) |
| Raffaello Bianco (Paris 6 and CNRS) |
| Gabriele Sclauzero (ETH Zurich) |
| David Strubbe (MIT, USA) |
| Rei Sakuma (Lund University, Sweden) |
| Yusuke Nomura (U. Tokyo, Japan) |
| Takashi Koretsune (Riken, Japan) |
| Yoshiro Nohara (ASMS Co. Ltd., Japan) |
| Ryotaro Arita (Riken, Japan) |
| Lorenzo Paulatto (UPMC Paris) |
| Florian Thole (ETH Zurich) |
| Pablo Garcia Fernandez (Unican, Spain) |
| Dominik Gresch (ETH Zurich) |
| Samuel Ponce (University of Oxford) |
| Marco Gibertini (EPFL) |
| Christian Stieger (ETHZ, CH) |
| Stepan Tsirkin (Universidad del Pais Vasco) |
| |
| Wannier77 Authors: |
| Nicola Marzari (EPFL) |
| Ivo Souza (Universidad del Pais Vasco) |
| David Vanderbilt (Rutgers University) |
| |
| Please cite |
| |
| [ref] "An updated version of Wannier90: |
| A Tool for Obtaining Maximally Localised |
| Wannier Functions", A. A. Mostofi, |
| J. R. Yates, G. Pizzi, Y. S. Lee, |
| I. Souza, D. Vanderbilt and N. Marzari, |
| Comput. Phys. Commun. 185, 2309 (2014) |
| http://dx.doi.org/10.1016/j.cpc.2014.05.003|
| |
| in any publications arising from the use of |
| this code. For the method please cite |
| |
| [ref] "Maximally Localized Generalised Wannier |
| Functions for Composite Energy Bands" |
| N. Marzari and D. Vanderbilt |
| Phys. Rev. B 56 12847 (1997) |
| |
| [ref] "Maximally Localized Wannier Functions |
| for Entangled Energy Bands" |
| I. Souza, N. Marzari and D. Vanderbilt |
| Phys. Rev. B 65 035109 (2001) |
| |
| |
| Copyright (c) 1996-2017 |
| Arash A. Mostofi, Jonathan R. Yates, |
| Young-Su Lee, Giovanni Pizzi, Ivo Souza, |
| David Vanderbilt and Nicola Marzari |
| |
| Release: 2.1.0 13th January 2017 |
| |
| This program is free software; you can |
| redistribute it and/or modify it under the terms |
| of the GNU General Public License as published by |
| the Free Software Foundation; either version 2 of |
| the License, or (at your option) any later version|
| |
| This program is distributed in the hope that it |
| will be useful, but WITHOUT ANY WARRANTY; without |
| even the implied warranty of MERCHANTABILITY or |
| FITNESS FOR A PARTICULAR PURPOSE. See the GNU |
| General Public License for more details. |
| |
| You should have received a copy of the GNU General|
| Public License along with this program; if not, |
| write to the Free Software Foundation, Inc., |
| 675 Mass Ave, Cambridge, MA 02139, USA. |
| |
+---------------------------------------------------+
| Execution started on 16May2017 at 15:26:28 |
+---------------------------------------------------+
******************************************************************************
* -> Using CODATA 2006 constant values
*
* (http://physics.nist.gov/cuu/Constants/index.html)
*
* -> Using Bohr value from CODATA
*
******************************************************************************
------
SYSTEM
------
Lattice Vectors (Ang)
a_1 28.620869 0.000000 0.000000
a_2 0.000000 20.000000 0.000000
a_3 0.000000 0.000000 37.350000
Unit Cell Volume: 21379.78918 (Ang^3)
Reciprocal-Space Vectors (Ang^-1)
b_1 0.219532 0.000000 0.000000
b_2 0.000000 0.314159 0.000000
b_3 0.000000 0.000000 0.168225
*----------------------------------------------------------------------------*
| Site Fractional Coordinate Cartesian Coordinate
(Ang) |
+----------------------------------------------------------------------------+
| H 1 0.79169 0.50000 0.08333 | 22.65885 10.00000
3.11251 |
| H 2 0.79132 0.50000 0.01837 | 22.64814 10.00000
0.68596 |
| H 3 0.77914 0.50000 0.56453 | 22.29976 10.00000
21.08512 |
| H 4 0.78971 0.50000 0.30588 | 22.60226 10.00000
11.42446 |
| H 5 0.78295 0.50000 0.42341 | 22.40861 10.00000
15.81437 |
| H 6 0.77829 0.50000 0.24587 | 22.27522 10.00000
9.18328 |
| H 7 0.21301 0.50000 0.35883 | 6.09666 10.00000
13.40233 |
| H 8 0.21061 0.50000 0.19885 | 6.02794 10.00000
7.42698 |
| H 9 0.79092 0.50000 0.13474 | 22.63678 10.00000
5.03262 |
| H 10 0.79169 0.50000 0.85663 | 22.65885 10.00000
31.99531 |
| H 11 0.79132 0.50000 0.79167 | 22.64814 10.00000
29.56876 |
| H 12 0.78971 0.50000 0.62974 | 22.60226 10.00000
23.52086 |
| H 13 0.78295 0.50000 0.74728 | 22.40861 10.00000
27.91077 |
| H 14 0.21301 0.50000 0.68270 | 6.09666 10.00000
25.49873 |
| H 15 0.21061 0.50000 0.97215 | 6.02794 10.00000
36.30978 |
| H 16 0.79092 0.50000 0.90804 | 22.63678 10.00000
33.91542 |
| H 17 -0.79169 -0.50000 0.08333 | -22.65885 -10.00000
3.11251 |
| H 18 -0.79132 -0.50000 0.01837 | -22.64814 -10.00000
0.68596 |
| H 19 -0.77914 -0.50000 0.56453 | -22.29976 -10.00000
21.08512 |
| H 20 -0.78971 -0.50000 0.30588 | -22.60226 -10.00000
11.42446 |
| H 21 -0.78295 -0.50000 0.42341 | -22.40861 -10.00000
15.81437 |
| H 22 -0.77829 -0.50000 0.24587 | -22.27522 -10.00000
9.18328 |
| H 23 -0.21301 -0.50000 0.35883 | -6.09666 -10.00000
13.40233 |
| H 24 -0.21061 -0.50000 0.19885 | -6.02794 -10.00000
7.42698 |
| H 25 -0.79092 -0.50000 0.13474 | -22.63678 -10.00000
5.03262 |
| H 26 -0.79169 -0.50000 0.85663 | -22.65885 -10.00000
31.99531 |
| H 27 -0.79132 -0.50000 0.79167 | -22.64814 -10.00000
29.56876 |
| H 28 -0.78971 -0.50000 0.62974 | -22.60226 -10.00000
23.52086 |
| H 29 -0.78295 -0.50000 0.74728 | -22.40861 -10.00000
27.91077 |
| H 30 -0.21301 -0.50000 0.68270 | -6.09666 -10.00000
25.49873 |
| H 31 -0.21061 -0.50000 0.97215 | -6.02794 -10.00000
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| H 32 -0.79092 -0.50000 0.90804 | -22.63678 -10.00000
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| C 1 0.67292 0.50000 0.03221 | 19.25943 10.00000
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| C 2 0.58606 0.50000 0.03226 | 16.77364 10.00000
1.20488 |
| C 3 0.58620 0.50000 0.07012 | 16.77766 10.00000
2.61909 |
| C 4 0.67301 0.50000 0.07018 | 19.26216 10.00000
2.62132 |
| C 5 0.75828 0.50000 0.06941 | 21.70257 10.00000
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| C 6 0.54298 0.50000 0.01364 | 15.54054 10.00000
0.50945 |
| C 7 0.71592 0.50000 0.01329 | 20.49032 10.00000
0.49622 |
| C 8 0.75807 0.50000 0.03259 | 21.69663 10.00000
1.21718 |
| C 9 0.54305 0.50000 0.08864 | 15.54261 10.00000
3.31074 |
| C 10 0.71618 0.50000 0.08902 | 20.49759 10.00000
3.32503 |
| C 11 0.62935 0.50000 0.08879 | 18.01258 10.00000
3.31618 |
| C 12 0.37075 0.50000 0.01387 | 10.61117 10.00000
0.51801 |
| C 13 0.71006 0.50000 0.56310 | 20.32247 10.00000
21.03178 |
| C 14 0.62545 0.50000 0.45910 | 17.90092 10.00000
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| C 15 0.54278 0.50000 0.56401 | 15.53477 10.00000
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| C 16 0.62683 0.50000 0.56648 | 17.94031 10.00000
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| C 17 0.66931 0.50000 0.51047 | 19.15617 10.00000
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| C 18 0.58387 0.50000 0.51099 | 16.71097 10.00000
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| C 19 0.67208 0.50000 0.14534 | 19.23565 10.00000
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| C 20 0.54237 0.50000 0.20165 | 15.52310 10.00000
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| C 21 0.58571 0.50000 0.14490 | 16.76347 10.00000
5.41205 |
| C 22 0.71259 0.50000 0.20313 | 20.39482 10.00000
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| C 23 0.58060 0.50000 0.40196 | 16.61729 10.00000
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| C 24 0.70665 0.50000 0.24119 | 20.22491 10.00000
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| C 26 0.75283 0.50000 0.29679 | 21.54657 10.00000
11.08514 |
| C 27 0.67018 0.50000 0.40281 | 19.18106 10.00000
15.04500 |
| C 28 0.54427 0.50000 0.23964 | 15.57742 10.00000
8.95054 |
| C 29 0.75066 0.50000 0.40757 | 21.48465 10.00000
15.22274 |
| C 30 0.62592 0.50000 0.23874 | 17.91444 10.00000
8.91711 |
| C 31 0.54242 0.50000 0.34849 | 15.52441 10.00000
13.01618 |
| C 32 0.67090 0.50000 0.18307 | 19.20178 10.00000
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| C 33 0.71330 0.50000 0.35121 | 20.41521 10.00000
13.11778 |
| C 34 0.58502 0.50000 0.18265 | 16.74388 10.00000
6.82212 |
| C 35 0.62746 0.50000 0.20116 | 17.95851 10.00000
7.51328 |
| C 36 0.45706 0.50000 0.12632 | 13.08134 10.00000
4.71795 |
| C 37 0.71565 0.50000 0.12738 | 20.48250 10.00000
4.75782 |
| C 38 0.75706 0.50000 0.14805 | 21.66773 10.00000
5.52961 |
| C 39 0.75585 0.50000 0.18484 | 21.63300 10.00000
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| C 40 0.67292 0.50000 0.80551 | 19.25943 10.00000
30.08568 |
| C 41 0.58606 0.50000 0.80556 | 16.77364 10.00000
30.08768 |
| C 42 0.58620 0.50000 0.84342 | 16.77766 10.00000
31.50189 |
| C 43 0.67301 0.50000 0.84348 | 19.26216 10.00000
31.50412 |
| C 44 0.75828 0.50000 0.84271 | 21.70257 10.00000
31.47537 |
| C 45 0.54298 0.50000 0.78694 | 15.54054 10.00000
29.39225 |
| C 46 0.71592 0.50000 0.78659 | 20.49032 10.00000
29.37902 |
| C 47 0.75807 0.50000 0.80589 | 21.69663 10.00000
30.09998 |
| C 48 0.54305 0.50000 0.86194 | 15.54261 10.00000
32.19354 |
| C 49 0.71618 0.50000 0.86232 | 20.49759 10.00000
32.20783 |
| C 50 0.58060 0.50000 0.72582 | 16.61729 10.00000
27.10953 |
| C 51 0.75283 0.50000 0.62066 | 21.54657 10.00000
23.18154 |
| C 52 0.67018 0.50000 0.72668 | 19.18106 10.00000
27.14140 |
| C 53 0.75066 0.50000 0.73144 | 21.48465 10.00000
27.31914 |
| C 54 0.54242 0.50000 0.67236 | 15.52441 10.00000
25.11258 |
| C 55 0.71330 0.50000 0.67508 | 20.41521 10.00000
25.21418 |
| C 56 0.62935 0.50000 0.86209 | 18.01258 10.00000
32.19898 |
| C 57 0.37075 0.50000 0.78717 | 10.61117 10.00000
29.40081 |
| C 58 0.67208 0.50000 0.91865 | 19.23565 10.00000
34.31141 |
| C 59 0.54412 0.50000 0.97495 | 15.57310 10.00000
36.41432 |
| C 60 0.58571 0.50000 0.91820 | 16.76347 10.00000
34.29485 |
| C 61 0.71608 0.50000 0.97643 | 20.49482 10.00000
36.46984 |
| C 62 0.62899 0.50000 0.89973 | 18.00211 10.00000
33.60473 |
| C 63 0.67090 0.50000 0.95638 | 19.20178 10.00000
35.72063 |
| C 64 0.58502 0.50000 0.95596 | 16.74388 10.00000
35.70492 |
| C 65 0.63096 0.50000 0.97446 | 18.05851 10.00000
36.39608 |
| C 66 0.45706 0.50000 0.89962 | 13.08134 10.00000
33.60075 |
| C 67 0.71565 0.50000 0.90069 | 20.48250 10.00000
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| C 68 0.75706 0.50000 0.92135 | 21.66773 10.00000
34.41241 |
| C 69 0.75759 0.50000 0.95815 | 21.68300 10.00000
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| C 70 -0.67292 -0.50000 0.03221 | -19.25943 -10.00000
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0.49622 |
| C 77 -0.75807 -0.50000 0.03259 | -21.69663 -10.00000
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3.31074 |
| C 79 -0.71618 -0.50000 0.08902 | -20.49759 -10.00000
3.32503 |
| C 80 -0.62935 -0.50000 0.08879 | -18.01258 -10.00000
3.31618 |
| C 81 -0.37075 -0.50000 0.01387 | -10.61117 -10.00000
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21.03178 |
| C 83 -0.62545 -0.50000 0.45910 | -17.90092 -10.00000
17.14731 |
| C 84 -0.54278 -0.50000 0.56401 | -15.53477 -10.00000
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| C 90 -0.58571 -0.50000 0.14490 | -16.76347 -10.00000
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30.08738 |
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| C 150 0.50000 0.50000 0.95601 | 14.31043 10.00000
35.70715 |
| N 1 0.54108 0.50000 0.42131 | 15.48626 10.00000
15.73584 |
| N 2 0.66850 0.50000 0.58372 | 19.13305 10.00000
21.80198 |
| N 3 0.66694 0.50000 0.47591 | 19.08847 10.00000
17.77511 |
| N 4 0.54393 0.50000 0.52897 | 15.56762 10.00000
19.75685 |
| N 5 0.58457 0.50000 0.47606 | 16.73087 10.00000
17.78066 |
| N 6 0.71058 0.50000 0.52764 | 20.33731 10.00000
19.70737 |
| N 7 0.71052 0.50000 0.42322 | 20.33577 10.00000
15.80722 |
| N 8 0.58476 0.50000 0.58429 | 16.73633 10.00000
21.82330 |
| N 9 0.62690 0.50000 0.53025 | 17.94238 10.00000
19.80502 |
| N 10 0.62584 0.50000 0.42102 | 17.91213 10.00000
15.72520 |
| N 11 0.75062 0.50000 0.58107 | 21.48328 10.00000
21.70308 |
| N 12 0.66595 0.50000 0.25818 | 19.05998 10.00000
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| N 13 0.54166 0.50000 0.31320 | 15.50279 10.00000
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| N 15 0.71498 0.50000 0.31596 | 20.46321 10.00000
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| N 16 0.58300 0.50000 0.36640 | 16.68585 10.00000
13.68520 |
| N 17 0.58465 0.50000 0.25673 | 16.73321 10.00000
9.58884 |
| N 18 0.75521 0.50000 0.37131 | 21.61487 10.00000
13.86829 |
| N 19 0.74826 0.50000 0.26058 | 21.41591 10.00000
9.73268 |
| N 20 0.54108 0.50000 0.74517 | 15.48626 10.00000
27.83224 |
| N 21 0.71052 0.50000 0.74708 | 20.33577 10.00000
27.90362 |
| N 22 0.62584 0.50000 0.74489 | 17.91213 10.00000
27.82160 |
| N 23 0.54166 0.50000 0.63707 | 15.50279 10.00000
23.79448 |
| N 24 0.67191 0.50000 0.69117 | 19.23059 10.00000
25.81534 |
| N 25 0.71498 0.50000 0.63983 | 20.46321 10.00000
23.89747 |
| N 26 0.58300 0.50000 0.69027 | 16.68585 10.00000
25.78160 |
| N 27 0.75521 0.50000 0.69517 | 21.61487 10.00000
25.96469 |
| N 28 -0.54108 -0.50000 0.42131 | -15.48626 -10.00000
15.73584 |
| N 29 -0.66850 -0.50000 0.58372 | -19.13305 -10.00000
21.80198 |
| N 30 -0.66694 -0.50000 0.47591 | -19.08847 -10.00000
17.77511 |
| N 31 -0.54393 -0.50000 0.52897 | -15.56762 -10.00000
19.75685 |
| N 32 -0.58457 -0.50000 0.47606 | -16.73087 -10.00000
17.78066 |
| N 33 -0.71058 -0.50000 0.52764 | -20.33731 -10.00000
19.70737 |
| N 34 -0.71052 -0.50000 0.42322 | -20.33577 -10.00000
15.80722 |
| N 35 -0.58476 -0.50000 0.58429 | -16.73633 -10.00000
21.82330 |
| N 36 -0.62690 -0.50000 0.53025 | -17.94238 -10.00000
19.80502 |
| N 37 -0.62584 -0.50000 0.42102 | -17.91213 -10.00000
15.72520 |
| N 38 -0.75062 -0.50000 0.58107 | -21.48328 -10.00000
21.70308 |
| N 39 -0.66595 -0.50000 0.25818 | -19.05998 -10.00000
9.64312 |
| N 40 -0.54166 -0.50000 0.31320 | -15.50279 -10.00000
11.69808 |
| N 41 -0.67191 -0.50000 0.36731 | -19.23059 -10.00000
13.71894 |
| N 42 -0.71498 -0.50000 0.31596 | -20.46321 -10.00000
11.80107 |
| N 43 -0.58300 -0.50000 0.36640 | -16.68585 -10.00000
13.68520 |
| N 44 -0.58465 -0.50000 0.25673 | -16.73321 -10.00000
9.58884 |
| N 45 -0.75521 -0.50000 0.37131 | -21.61487 -10.00000
13.86829 |
| N 46 -0.74826 -0.50000 0.26058 | -21.41591 -10.00000
9.73268 |
| N 47 -0.54108 -0.50000 0.74517 | -15.48626 -10.00000
27.83224 |
| N 48 -0.71052 -0.50000 0.74708 | -20.33577 -10.00000
27.90362 |
| N 49 -0.62584 -0.50000 0.74489 | -17.91213 -10.00000
27.82160 |
| N 50 -0.54166 -0.50000 0.63707 | -15.50279 -10.00000
23.79448 |
| N 51 -0.67191 -0.50000 0.69117 | -19.23059 -10.00000
25.81534 |
| N 52 -0.71498 -0.50000 0.63983 | -20.46321 -10.00000
23.89747 |
| N 53 -0.58300 -0.50000 0.69027 | -16.68585 -10.00000
25.78160 |
| N 54 -0.75521 -0.50000 0.69517 | -21.61487 -10.00000
25.96469 |
| N 55 0.50000 0.50000 0.58236 | 14.31043 10.00000
21.75109 |
| N 56 0.50000 0.50000 0.36717 | 14.31043 10.00000
13.71394 |
| N 57 0.50000 0.50000 0.25915 | 14.31043 10.00000
9.67918 |
| N 58 0.50000 0.50000 0.69104 | 14.31043 10.00000
25.81034 |
*----------------------------------------------------------------------------*
------------
K-POINT GRID
------------
Grid size = 1 x 1 x 1 Total points = 1
*---------------------------------- MAIN
------------------------------------*
| Number of Wannier Functions : 461
|
| Number of input Bloch states : 554
|
| Output verbosity (1=low, 5=high) : 1
|
| Timing Level (1=low, 5=high) : 1
|
| Optimisation (0=memory, 3=speed) : 3
|
| Length Unit : Ang
|
| Post-processing setup (write *.nnkp) : F
|
| Using Gamma-only branch of algorithms : T
|
*----------------------------------------------------------------------------*
*------------------------------- WANNIERISE
---------------------------------*
| Total number of iterations : 100
|
| Number of CG steps before reset : 5
|
| Trial step length for line search : 2.000
|
| Convergence tolerence : 0.100E-06
|
| Convergence window : 20
|
| Iterations between writing output : 1
|
| Iterations between backing up to disk : 100
|
| Write r^2_nm to file : F
|
| Write xyz WF centres to file : F
|
| Write on-site energies <0n|H|0n> to file : F
|
| Use guiding centre to control phases : F
|
| Use phases for initial projections : F
|
*----------------------------------------------------------------------------*
*------------------------------- DISENTANGLE
--------------------------------*
| Using band disentanglement : T
|
| Total number of iterations : 200
|
| Mixing ratio : 0.500
|
| Convergence tolerence : 1.000E-10
|
| Convergence window : 3
|
*----------------------------------------------------------------------------*
*------------------------------- TRANSPORT
----------------------------------*
| Transport mode : lcr
|
| Hamiltonian from external files : F
|
| System extended in : z
|
| Centre of the unit cell to which WF are translated (fract. coords):
|
| 0.500000, 0.500000,
0.500000 |
| Fermi energy (eV) : 0.000
|
*----------------------------------------------------------------------------*
Time to read parameters 0.016 (sec)
*---------------------------------- K-MESH
----------------------------------*
+----------------------------------------------------------------------------+
| Distance to Nearest-Neighbour Shells
|
| ------------------------------------
|
| Shell Distance (Ang^-1) Multiplicity
|
| ----- ----------------- ------------
|
| 1 0.168225 2
|
| 2 0.219532 2
|
| 3 0.276575 4
|
| 4 0.314159 2
|
| 5 0.336449 2
|
| 6 0.356364 4
|
| 7 0.383263 4
|
| 8 0.401736 4
|
| 9 0.418557 8
|
| 10 0.439063 2
|
| 11 0.460319 4
|
| 12 0.470187 4
|
+----------------------------------------------------------------------------+
| The b-vectors are chosen automatically
|
| SVD found small singular value, Rejecting this shell and trying the
next |
| The following shells are used: 1, 2, 4
|
+----------------------------------------------------------------------------+
| Shell # Nearest-Neighbours
|
| ----- --------------------
|
| 1 2
|
| 2 2
|
| 4 2
|
+----------------------------------------------------------------------------+
| Completeness relation is fully satisfied [Eq. (B1), PRB 56, 12847
(1997)] |
+----------------------------------------------------------------------------+
| b_k Vectors (Ang^-1) and Weights (Ang^2)
|
| ----------------------------------------
|
| No. b_k(x) b_k(y) b_k(z) w_b
|
| --- -------------------------------- --------
|
| 1 0.000000 0.000000 0.168225 17.668166
|
| 2 0.000000 0.000000 -0.168225 17.668166
|
| 3 0.219532 0.000000 0.000000 10.374709
|
| 4 -0.219532 0.000000 0.000000 10.374709
|
| 5 0.000000 0.314159 0.000000 5.066059
|
| 6 0.000000 -0.314159 0.000000 5.066059
|
+----------------------------------------------------------------------------+
| b_k Directions (Ang^-1)
|
| -----------------------
|
| No. x y z
|
| --- --------------------------------
|
| 1 0.000000 0.000000 0.168225
|
| 2 0.219532 0.000000 0.000000
|
| 3 0.000000 0.314159 0.000000
|
+----------------------------------------------------------------------------+
+----------------------------------------------------------------------------+
| Gamma-point: number of the b-vectors is reduced by half
|
+----------------------------------------------------------------------------+
| b_k Vectors (Ang^-1) and Weights (Ang^2)
|
| ----------------------------------------
|
| No. b_k(x) b_k(y) b_k(z) w_b
|
| --- -------------------------------- --------
|
| 1 0.000000 0.000000 0.168225 35.336333
|
| 2 0.219532 0.000000 0.000000 20.749417
|
| 3 0.000000 0.314159 0.000000 10.132118
|
+----------------------------------------------------------------------------+
*============================================================================*
| MEMORY ESTIMATE
|
| Maximum RAM allocated during each phase of the calculation
|
*============================================================================*
| Disentanglement 49.15 Mb
|
| Wannierise: 65.82 Mb
|
| plot_wannier: 65.82 Mb
|
*----------------------------------------------------------------------------*
Reading restart information from file Gr_CNAC_Gr.chk :
written on 16May2017 at 14:50:55 ... done
Restarting Wannier90 from transport routines ...
*---------------------------------------------------------------------------*
| TRANSPORT
|
*---------------------------------------------------------------------------*
Calculation of Quantum Conductance and DoS: lead-conductor-lead mode
Translated centres
translation centre in fractional coordinate: 0.500000 0.500000
0.500000
WF centre 1 ( 13.044159, 9.996161, 25.132759 )
WF centre 2 ( 8.743826, 10.003360, 28.073156 )
WF centre 3 ( 8.333963, 10.270369, 20.169384 )
WF centre 4 ( 11.999645, 10.276792, 14.194827 )
WF centre 5 ( 13.160077, 9.999809, 16.027225 )
WF centre 6 ( 16.701959, 10.353912, 6.387238 )
WF centre 7 ( 22.230613, 10.000041, 11.315282 )
WF centre 8 ( 10.689458, 10.000454, 19.811732 )
WF centre 9 ( 21.161025, 9.685993, 5.212481 )
WF centre 10 ( 16.183001, 9.728870, 9.194902 )
WF centre 11 ( 13.011548, 10.289544, 20.331230 )
WF centre 12 ( 17.492875, 9.828687, 8.740867 )
WF centre 13 ( 8.117872, 10.004954, 36.201551 )
WF centre 14 ( 4.754591, 10.001256, 28.958016 )
WF centre 15 ( 8.300932, 10.000764, 27.908382 )
WF centre 16 ( 19.232962, 9.723499, 14.419729 )
WF centre 17 ( 5.103745, 10.001768, 9.211211 )
WF centre 18 ( 10.869972, 10.326274, 0.755226 )
WF centre 19 ( 20.287482, 9.728888, 20.167557 )
WF centre 20 ( 9.504259, 10.000299, 22.113954 )
WF centre 21 ( 7.438987, 10.310449, 29.784800 )
WF centre 22 ( 21.315179, 10.257677, 25.759476 )
WF centre 23 ( 7.799388, 9.999863, 27.620101 )
WF centre 24 ( 19.883124, 9.981667, 28.062382 )
WF centre 25 ( 15.007745, 9.720130, 2.925082 )
WF centre 26 ( 16.258741, 10.332552, 36.362779 )
WF centre 27 ( 6.332595, 10.023308, 5.187343 )
WF centre 28 ( 20.179684, 9.976763, 32.563756 )
WF centre 29 ( 4.351359, 10.010020, 34.994789 )
WF centre 30 ( 9.354838, 10.000310, 26.420040 )
WF centre 31 ( 13.804678, 10.001821, 25.535104 )
WF centre 32 ( 15.340488, 10.000562, 19.570543 )
WF centre 33 ( 18.065806, 10.261619, 31.810611 )
WF centre 34 ( 9.644009, 10.303672, 31.637805 )
WF centre 35 ( 6.932352, 9.954763, 1.908123 )
WF centre 36 ( 7.462039, 9.718704, 5.240420 )
WF centre 37 ( 18.583207, 9.718130, 17.543841 )
WF centre 38 ( 19.818814, 10.086245, 31.914946 )
WF centre 39 ( 6.390257, 9.999082, 11.315300 )
WF centre 40 ( 14.310813, 9.979859, 10.274763 )
WF centre 41 ( 22.300473, 9.999499, 29.752058 )
WF centre 42 ( 19.048519, 10.002380, 9.953985 )
WF centre 43 ( 22.059706, 9.999452, 27.705151 )
WF centre 44 ( 7.065841, 10.000142, 26.557417 )
WF centre 45 ( 7.168390, 10.003296, 15.134534 )
WF centre 46 ( 13.585614, 9.723938, 11.505376 )
WF centre 47 ( 17.951722, 10.220556, 8.154149 )
WF centre 48 ( 11.833401, 9.999345, 18.360541 )
WF centre 49 ( 17.794916, 10.042761, 29.695817 )
WF centre 50 ( 7.305419, 10.257754, 25.759552 )
WF centre 51 ( 18.598306, 9.991426, 29.748002 )
WF centre 52 ( 23.301358, 14.090403, 13.251279 )
WF centre 53 ( 9.695258, 10.339612, 6.663192 )
WF centre 54 ( 19.403643, 10.255100, 9.367440 )
WF centre 55 ( 6.733629, 10.000406, 9.441715 )
WF centre 56 ( 12.891872, 10.071612, 4.874154 )
WF centre 57 ( 20.221874, 9.691810, 7.934049 )
WF centre 58 ( 8.845414, 10.307968, 3.118257 )
WF centre 59 ( 8.948274, 9.686763, 29.804014 )
WF centre 60 ( 20.312992, 10.242357, 8.181184 )
WF centre 61 ( 7.109180, 9.997447, 23.320186 )
WF centre 62 ( 12.906028, 9.749214, 33.607411 )
WF centre 63 ( 21.498026, 10.012565, 22.315250 )
WF centre 64 ( 16.614480, 9.719230, 26.332122 )
WF centre 65 ( 6.524626, 9.999187, 15.599530 )
WF centre 66 ( 9.320261, 9.637853, 1.384593 )
WF centre 67 ( 9.442492, 9.999795, 27.028866 )
WF centre 68 ( 7.112458, 9.999363, 27.304793 )
WF centre 69 ( 10.915899, 9.813925, 7.456000 )
WF centre 70 ( 15.571668, 10.273412, 7.492746 )
WF centre 71 ( 21.199361, 10.310127, 34.120686 )
WF centre 72 ( 5.059234, 9.985760, 13.362206 )
WF centre 73 ( 21.555066, 9.999819, 26.557382 )
WF centre 74 ( 7.089252, 9.909552, 31.412708 )
WF centre 75 ( 7.504941, 10.057396, 31.901142 )
WF centre 76 ( 22.250325, 10.002573, 7.266382 )
WF centre 77 ( 5.443440, 5.834058, 13.104946 )
WF centre 78 ( 21.452249, 10.004237, 15.135210 )
WF centre 79 ( 7.520694, 9.740196, 9.542435 )
WF centre 80 ( 12.805171, 9.737039, 27.613958 )
WF centre 81 ( 19.788376, 10.001011, 19.464936 )
WF centre 82 ( 12.458532, 10.237288, 9.213753 )
WF centre 83 ( 9.623628, 9.999886, 13.551048 )
WF centre 84 ( 8.291901, 9.730959, 11.785369 )
WF centre 85 ( 8.249194, 9.999226, 16.106907 )
WF centre 86 ( 15.029155, 10.038049, 32.041809 )
WF centre 87 ( 19.103682, 9.992875, 18.973044 )
WF centre 88 ( 8.886725, 10.284215, 29.790340 )
WF centre 89 ( 10.896303, 9.646558, 0.215786 )
WF centre 90 ( 16.832509, 10.004242, 18.087038 )
WF centre 91 ( 19.271963, 10.001092, 30.790996 )
WF centre 92 ( 11.433320, 10.001684, 21.517534 )
WF centre 93 ( 14.773603, 10.338078, 2.938920 )
WF centre 94 ( 15.895213, 9.721230, 15.428829 )
WF centre 95 ( 21.148697, 10.307379, 5.194202 )
WF centre 96 ( 11.998954, 9.723369, 14.194509 )
WF centre 97 ( 22.095624, 9.989000, 13.633455 )
WF centre 98 ( 13.028178, 9.712128, 20.306072 )
WF centre 99 ( 19.828688, 10.281845, 13.481009 )
WF centre 100 ( 14.322505, 10.057091, 9.667940 )
WF centre 101 ( 10.048642, 10.005628, 4.991281 )
WF centre 102 ( 8.746490, 9.942653, 31.746288 )
WF centre 103 ( 9.523756, 9.999931, 18.985825 )
WF centre 104 ( 16.930462, 10.001279, 25.648750 )
WF centre 105 ( 14.310494, 10.001247, 26.425793 )
WF centre 106 ( 15.770347, 10.000622, 11.576201 )
WF centre 107 ( 9.260519, 9.999945, 17.656436 )
WF centre 108 ( 12.808344, 10.264769, 27.618529 )
WF centre 109 ( 9.570066, 10.000051, 18.351667 )
WF centre 110 ( 12.524859, 9.693732, 0.838682 )
WF centre 111 ( 12.478874, 10.001453, 25.532760 )
WF centre 112 ( 19.130064, 10.234469, 1.220250 )
WF centre 113 ( 15.832402, 9.887720, 33.736765 )
WF centre 114 ( 11.764091, 9.744838, 31.256170 )
WF centre 115 ( 12.726989, 9.721701, 15.429819 )
WF centre 116 ( 10.174044, 9.999839, 15.433028 )
WF centre 117 ( 16.612671, 10.279262, 26.334019 )
WF centre 118 ( 19.802736, 9.705660, 3.006373 )
WF centre 119 ( 7.947592, 10.276658, 5.168434 )
WF centre 120 ( 0.072760, 6.600474, 8.853449 )
WF centre 121 ( 8.832501, 10.000086, 19.464929 )
WF centre 122 ( 11.217783, 10.014930, 36.039891 )
WF centre 123 ( 16.110885, 10.005381, 19.520885 )
WF centre 124 ( 15.566060, 9.705017, 20.319475 )
WF centre 125 ( 21.680159, 9.979382, 30.769678 )
WF centre 126 ( 16.931689, 10.000165, 13.513775 )
WF centre 127 ( 23.173050, 5.861362, 13.043021 )
WF centre 128 ( 8.812432, 10.022418, 7.205230 )
WF centre 129 ( 4.407609, 9.994796, 4.147380 )
WF centre 130 ( 20.371682, 9.999049, 16.106912 )
WF centre 131 ( 7.106834, 9.972668, 6.802835 )
WF centre 132 ( 21.571869, 9.991373, 14.444221 )
WF centre 133 ( 19.057002, 9.797731, 31.550462 )
WF centre 134 ( 15.442587, 9.997757, 24.385740 )
WF centre 135 ( 16.775112, 10.361999, 30.870454 )
WF centre 136 ( 17.883711, 9.993377, 15.741834 )
WF centre 137 ( 23.520018, 9.997706, 25.069207 )
WF centre 138 ( 13.077974, 10.288129, 7.893235 )
WF centre 139 ( 10.024495, 9.717658, 17.557407 )
WF centre 140 ( 18.618412, 10.000599, 21.465421 )
WF centre 141 ( 14.299561, 10.074280, 22.288707 )
WF centre 142 ( 19.635136, 10.219119, 7.115258 )
WF centre 143 ( 16.778311, 10.266633, 2.012089 )
WF centre 144 ( 20.977971, 10.000926, 23.626829 )
WF centre 145 ( 20.472864, 9.721530, 24.375348 )
WF centre 146 ( 17.944484, 10.007010, 28.462482 )
WF centre 147 ( 15.034455, 10.276870, 11.509440 )
WF centre 148 ( 15.815606, 9.736206, 27.613549 )
WF centre 149 ( 20.537448, 9.999522, 12.376782 )
WF centre 150 ( 18.594950, 10.285369, 17.553860 )
WF centre 151 ( 21.507613, 10.001442, 27.305675 )
WF centre 152 ( 12.007209, 10.280624, 26.337278 )
WF centre 153 ( 5.263687, 14.075295, 13.385066 )
WF centre 154 ( 22.302559, 9.999977, 34.080088 )
WF centre 155 ( 7.048931, 9.992991, 14.444216 )
WF centre 156 ( 19.748644, 9.695502, 29.806543 )
WF centre 157 ( 19.117617, 9.831459, 34.228605 )
WF centre 158 ( 17.307080, 9.645198, 31.824958 )
WF centre 159 ( 8.292232, 10.268911, 11.784862 )
WF centre 160 ( 18.842966, 9.682394, 35.761715 )
WF centre 161 ( 10.670492, 9.994435, 21.136206 )
WF centre 162 ( 12.514731, 9.994390, 19.518060 )
WF centre 163 ( 14.308058, 10.018484, 15.076772 )
WF centre 164 ( 16.284509, 9.681961, 36.103753 )
WF centre 165 ( 9.646812, 10.000052, 25.704697 )
WF centre 166 ( 7.161351, 9.999457, 10.306772 )
WF centre 167 ( 10.928175, 10.291148, 4.658480 )
WF centre 168 ( 7.147691, 10.144304, 2.564336 )
WF centre 169 ( 19.659375, 10.278937, 25.627814 )
WF centre 170 ( 9.988748, 10.343763, 36.045821 )
WF centre 171 ( 15.763625, 10.002932, 23.692751 )
WF centre 172 ( 11.634933, 10.176810, 30.590316 )
WF centre 173 ( 12.726768, 10.279158, 15.429242 )
WF centre 174 ( 10.951150, 9.644804, 33.875448 )
WF centre 175 ( 6.330735, 9.998607, 36.141580 )
WF centre 176 ( 21.510892, 9.997200, 23.320584 )
WF centre 177 ( 16.194408, 10.290948, 9.200392 )
WF centre 178 ( 12.410809, 10.050339, 29.656236 )
WF centre 179 ( 13.097071, 10.016025, 13.027567 )
WF centre 180 ( 7.360472, 9.755989, 13.646740 )
WF centre 181 ( 21.224438, 9.704719, 2.837145 )
WF centre 182 ( 14.992821, 9.999971, 15.399724 )
WF centre 183 ( 24.236827, 9.991895, 4.143719 )
WF centre 184 ( 17.312456, 9.632204, 2.930928 )
WF centre 185 ( 15.794156, 9.894325, 3.871840 )
WF centre 186 ( 9.217730, 9.910769, 5.039863 )
WF centre 187 ( 8.083054, 9.999967, 12.376552 )
WF centre 188 ( 19.116666, 10.000563, 22.113904 )
WF centre 189 ( 5.101191, 10.000374, 25.070415 )
WF centre 190 ( 20.005394, 10.260910, 15.529310 )
WF centre 191 ( 7.521792, 10.259315, 9.543098 )
WF centre 192 ( 11.689427, 10.000603, 13.513688 )
WF centre 193 ( 15.502289, 9.993154, 28.442181 )
WF centre 194 ( 21.088014, 10.260062, 9.534729 )
WF centre 195 ( 14.837450, 9.975114, 9.360749 )
WF centre 196 ( 7.642917, 10.000808, 23.626829 )
WF centre 197 ( 21.198303, 9.692306, 29.803866 )
WF centre 198 ( 16.142041, 9.999566, 25.532722 )
WF centre 199 ( 13.126188, 9.734508, 36.999475 )
WF centre 200 ( 21.095779, 9.735607, 9.534336 )
WF centre 201 ( 7.412570, 10.312761, 0.887297 )
WF centre 202 ( 11.448745, 10.273864, 17.591147 )
WF centre 203 ( 19.233329, 10.276793, 14.420203 )
WF centre 204 ( 22.289246, 10.002714, 36.129273 )
WF centre 205 ( 8.592622, 10.167509, 0.559289 )
WF centre 206 ( 23.370965, 10.041099, 26.393731 )
WF centre 207 ( 22.093987, 10.000224, 25.738616 )
WF centre 208 ( 22.096226, 9.998999, 15.599527 )
WF centre 209 ( 21.202276, 9.689718, 34.159317 )
WF centre 210 ( 21.228328, 10.302526, 2.826981 )
WF centre 211 ( 12.517928, 9.707893, 9.076835 )
WF centre 212 ( 12.382198, 10.336471, 0.846160 )
WF centre 213 ( 20.976892, 10.046845, 21.427011 )
WF centre 214 ( 19.395277, 9.744912, 9.367942 )
WF centre 215 ( 15.461977, 9.999274, 16.028956 )
WF centre 216 ( 21.252243, 9.759508, 13.641830 )
WF centre 217 ( 8.328839, 9.693143, 8.018888 )
WF centre 218 ( 8.147906, 10.278332, 24.374568 )
WF centre 219 ( 21.459308, 9.999626, 10.306880 )
WF centre 220 ( 22.301700, 10.001981, 5.205293 )
WF centre 221 ( 14.310116, 9.996368, 25.791985 )
WF centre 222 ( 9.387997, 9.723539, 14.419726 )
WF centre 223 ( 16.137775, 9.990341, 13.438889 )
WF centre 224 ( 17.941715, 10.064209, 32.869549 )
WF centre 225 ( 19.810498, 10.283526, 2.979302 )
WF centre 226 ( 20.357982, 10.312038, 37.281980 )
WF centre 227 ( 14.653163, 10.155127, 5.295130 )
WF centre 228 ( 15.032519, 9.718551, 23.590237 )
WF centre 229 ( 21.162732, 9.733049, 0.847975 )
WF centre 230 ( 10.319008, 9.779399, 3.306430 )
WF centre 231 ( 20.243536, 9.999991, 23.740389 )
WF centre 232 ( 15.451319, 9.988032, 12.288794 )
WF centre 233 ( 22.324135, 9.995614, 0.865899 )
WF centre 234 ( 21.329864, 10.268771, 1.046003 )
WF centre 235 ( 9.071390, 10.276129, 21.471184 )
WF centre 236 ( 6.526909, 10.000133, 25.738683 )
WF centre 237 ( 13.380845, 9.682116, 29.641974 )
WF centre 238 ( 22.230752, 10.000846, 23.411304 )
WF centre 239 ( 7.032900, 10.002036, 11.086372 )
WF centre 240 ( 13.648379, 10.000423, 27.564071 )
WF centre 241 ( 16.043426, 10.365560, 0.592258 )
WF centre 242 ( 16.317790, 9.721380, 21.517271 )
WF centre 243 ( 17.243855, 9.997459, 21.467092 )
WF centre 244 ( 18.597649, 9.844544, 0.794523 )
WF centre 245 ( 7.804266, 9.999335, 15.483247 )
WF centre 246 ( 20.317767, 9.999048, 27.909835 )
WF centre 247 ( 9.151082, 10.348506, 34.319440 )
WF centre 248 ( 11.264670, 9.728424, 9.092392 )
WF centre 249 ( 12.007785, 9.719711, 26.336361 )
WF centre 250 ( 21.642283, 10.012088, 6.216769 )
WF centre 251 ( 16.738001, 9.992927, 9.890339 )
WF centre 252 ( 11.894031, 9.987372, 9.885283 )
WF centre 253 ( 8.793087, 10.281663, 13.481019 )
WF centre 254 ( 8.317364, 10.285928, 8.093406 )
WF centre 255 ( 21.671564, 9.991386, 35.096951 )
WF centre 256 ( 9.443219, 9.681757, 6.299222 )
WF centre 257 ( 11.448952, 9.726256, 17.591170 )
WF centre 258 ( 11.734190, 9.630856, 2.650986 )
WF centre 259 ( 6.283871, 10.007426, 31.816850 )
WF centre 260 ( 6.370722, 10.004348, 7.265507 )
WF centre 261 ( 11.244622, 9.999733, 15.426611 )
WF centre 262 ( 6.525175, 9.990740, 13.633564 )
WF centre 263 ( 8.430582, 9.942389, 32.386100 )
WF centre 264 ( 14.313796, 9.954940, 14.257126 )
WF centre 265 ( 12.158814, 10.000085, 17.666543 )
WF centre 266 ( 7.376334, 9.965527, 35.975471 )
WF centre 267 ( 12.325699, 10.327659, 34.346295 )
WF centre 268 ( 17.365097, 10.067110, 27.538909 )
WF centre 269 ( 18.974066, 10.000076, 25.704650 )
WF centre 270 ( 12.145388, 9.978545, 21.546299 )
WF centre 271 ( 13.587146, 10.277105, 11.506517 )
WF centre 272 ( 6.295183, 9.988548, 2.940352 )
WF centre 273 ( 20.984652, 10.000148, 11.540738 )
WF centre 274 ( 21.017898, 10.014162, 7.267530 )
WF centre 275 ( 17.104952, 9.599997, 5.491441 )
WF centre 276 ( 12.091100, 9.876389, 6.562311 )
WF centre 277 ( 13.780739, 9.973971, 9.356377 )
WF centre 278 ( 21.201340, 10.314952, 29.812680 )
WF centre 279 ( 14.629237, 9.878501, 13.529929 )
WF centre 280 ( 20.287123, 10.269803, 20.168774 )
WF centre 281 ( 21.186032, 9.694615, 36.070664 )
WF centre 282 ( 11.690300, 10.000238, 25.648763 )
WF centre 283 ( 17.150840, 9.759417, 17.605602 )
WF centre 284 ( 0.003868, 0.008335, 1.088996 )
WF centre 285 ( 15.894853, 10.279179, 15.430099 )
WF centre 286 ( 6.297295, 9.982714, 0.863298 )
WF centre 287 ( 8.615522, 10.260782, 15.529265 )
WF centre 288 ( 19.973693, 9.745741, 0.546960 )
WF centre 289 ( 11.977060, 10.006042, 19.169877 )
WF centre 290 ( 15.585455, 10.115813, 4.667074 )
WF centre 291 ( 20.816601, 9.999189, 15.483239 )
WF centre 292 ( 14.391146, 9.850294, 35.891176 )
WF centre 293 ( 15.574062, 10.000474, 25.121013 )
WF centre 294 ( 8.960851, 10.279171, 25.627287 )
WF centre 295 ( 10.177586, 9.993018, 27.528202 )
WF centre 296 ( 21.887254, 10.001770, 9.441849 )
WF centre 297 ( 14.289844, 9.751386, 6.103654 )
WF centre 298 ( 17.232049, 10.084115, 9.244451 )
WF centre 299 ( 0.000713, 10.000209, 24.717210 )
WF centre 300 ( 21.116841, 9.961757, 31.874716 )
WF centre 301 ( 17.403291, 10.317419, 4.941427 )
WF centre 302 ( 17.932097, 9.987165, 19.812590 )
WF centre 303 ( 0.000318, 9.553595, 16.161840 )
WF centre 304 ( 15.580854, 10.284649, 20.283092 )
WF centre 305 ( 10.919457, 9.808929, 29.729225 )
WF centre 306 ( 5.244464, 9.996877, 26.397928 )
WF centre 307 ( 17.907277, 10.005519, 16.326614 )
WF centre 308 ( 19.564478, 9.674509, 5.270825 )
WF centre 309 ( 20.329440, 9.731193, 11.782330 )
WF centre 310 ( 24.267607, 9.991720, 34.990740 )
WF centre 311 ( 10.737527, 10.000626, 15.741534 )
WF centre 312 ( 6.320617, 9.999483, 29.752060 )
WF centre 313 ( 10.196010, 9.705328, 31.786870 )
WF centre 314 ( 12.537253, 10.351839, 3.057394 )
WF centre 315 ( 14.247754, 10.376044, 1.259155 )
WF centre 316 ( 10.167866, 9.999927, 19.506047 )
WF centre 317 ( 9.983536, 9.686798, 35.998360 )
WF centre 318 ( 21.942628, 10.017774, 21.381787 )
WF centre 319 ( 10.719426, 10.380759, 33.456835 )
WF centre 320 ( 7.276101, 10.257357, 13.699707 )
WF centre 321 ( 12.148323, 9.988465, 5.516781 )
WF centre 322 ( 13.266288, 9.690274, 3.541453 )
WF centre 323 ( 14.310137, 9.998801, 27.186349 )
WF centre 324 ( 19.633910, 10.305988, 5.092413 )
WF centre 325 ( 0.084484, 13.580708, 8.764648 )
WF centre 326 ( 12.848663, 10.001549, 11.579025 )
WF centre 327 ( 7.631387, 9.654606, 0.824262 )
WF centre 328 ( 17.504291, 10.048005, 33.869457 )
WF centre 329 ( 19.050698, 10.004188, 18.351839 )
WF centre 330 ( 19.360255, 9.997590, 17.655915 )
WF centre 331 ( 7.122857, 10.012023, 22.315317 )
WF centre 332 ( 7.215026, 9.926769, 21.655965 )
WF centre 333 ( 7.404282, 9.707180, 34.158600 )
WF centre 334 ( 15.814236, 10.264635, 27.616392 )
WF centre 335 ( 10.003134, 10.000883, 21.464586 )
WF centre 336 ( 14.283868, 9.684896, 34.091183 )
WF centre 337 ( 15.035504, 10.275426, 23.601434 )
WF centre 338 ( 13.181193, 9.994717, 12.292549 )
WF centre 339 ( 6.316587, 9.997303, 34.082749 )
WF centre 340 ( 17.940565, 10.005308, 20.372371 )
WF centre 341 ( 9.071745, 9.723120, 21.471999 )
WF centre 342 ( 16.664879, 9.978832, 19.176711 )
WF centre 343 ( 21.490394, 9.972267, 6.836515 )
WF centre 344 ( 15.197302, 10.307160, 29.623640 )
WF centre 345 ( 18.580074, 9.999913, 9.292321 )
WF centre 346 ( 16.963451, 9.936990, 34.783348 )
WF centre 347 ( 19.739679, 10.310517, 29.814418 )
WF centre 348 ( 23.440011, 9.997705, 20.259225 )
WF centre 349 ( 23.561208, 9.988975, 13.362868 )
WF centre 350 ( 10.046586, 10.094037, 29.797743 )
WF centre 351 ( 17.624685, 10.125705, 0.410567 )
WF centre 352 ( 12.512706, 10.344775, 36.326987 )
WF centre 353 ( 19.266030, 10.000547, 26.420010 )
WF centre 354 ( 21.405384, 9.923221, 21.655807 )
WF centre 355 ( 22.327948, 10.000874, 2.936733 )
WF centre 356 ( 20.390353, 10.000237, 28.505861 )
WF centre 357 ( 8.790345, 9.999896, 27.612844 )
WF centre 358 ( 8.793893, 9.720480, 13.480329 )
WF centre 359 ( 10.665597, 10.050636, 8.199920 )
WF centre 360 ( 21.583337, 9.999730, 11.069602 )
WF centre 361 ( 19.090213, 9.924333, 2.037194 )
WF centre 362 ( 6.561221, 10.000262, 27.705133 )
WF centre 363 ( 9.387688, 10.276727, 14.420176 )
WF centre 364 ( 15.036470, 9.724689, 11.507967 )
WF centre 365 ( 14.334948, 10.132085, 30.778074 )
WF centre 366 ( 17.376281, 10.001725, 15.426572 )
WF centre 367 ( 16.621133, 10.276770, 14.192927 )
WF centre 368 ( 11.837215, 10.157100, 7.207036 )
WF centre 369 ( 6.390074, 10.000727, 23.411329 )
WF centre 370 ( 8.230485, 9.999554, 28.506778 )
WF centre 371 ( 19.550363, 9.722561, 21.471880 )
WF centre 372 ( 20.472802, 10.278489, 24.375308 )
WF centre 373 ( 13.293342, 10.004757, 19.580535 )
WF centre 374 ( 8.961097, 9.720848, 25.627357 )
WF centre 375 ( 10.024433, 10.282391, 17.557399 )
WF centre 376 ( 17.805675, 9.910293, 27.779155 )
WF centre 377 ( 6.956654, 10.011186, 35.091587 )
WF centre 378 ( 16.431559, 9.910738, 29.647819 )
WF centre 379 ( 20.495617, 9.991288, 4.041025 )
WF centre 380 ( 11.188306, 9.998827, 19.505909 )
WF centre 381 ( 8.618495, 9.740379, 15.528066 )
WF centre 382 ( 8.333565, 9.729121, 20.168757 )
WF centre 383 ( 20.001908, 9.740403, 15.527889 )
WF centre 384 ( 16.622093, 9.724109, 14.191852 )
WF centre 385 ( 13.121608, 9.996180, 28.443578 )
WF centre 386 ( 6.983179, 10.024701, 6.217861 )
WF centre 387 ( 7.644420, 10.044548, 21.426780 )
WF centre 388 ( 14.816186, 10.001344, 25.535087 )
WF centre 389 ( 13.403790, 10.324212, 32.247165 )
WF centre 390 ( 18.997256, 9.999826, 13.550994 )
WF centre 391 ( 7.398326, 10.307946, 34.157479 )
WF centre 392 ( 13.627634, 9.995041, 15.399193 )
WF centre 393 ( 20.614197, 10.000545, 19.524720 )
WF centre 394 ( 11.260705, 9.957606, 27.536197 )
WF centre 395 ( 10.677921, 9.996280, 28.465926 )
WF centre 396 ( 19.850556, 10.002489, 36.051281 )
WF centre 397 ( 17.756680, 10.341808, 3.197881 )
WF centre 398 ( 8.377327, 10.000051, 23.740420 )
WF centre 399 ( 9.206037, 9.736830, 9.375049 )
WF centre 400 ( 7.636305, 9.999692, 11.540272 )
WF centre 401 ( 10.806624, 10.057691, 27.783909 )
WF centre 402 ( 12.857001, 10.001108, 23.692004 )
WF centre 403 ( 16.769099, 10.003485, 22.132119 )
WF centre 404 ( 13.542262, 10.270180, 29.660202 )
WF centre 405 ( 19.550475, 10.275789, 21.470788 )
WF centre 406 ( 22.336144, 9.994219, 31.817011 )
WF centre 407 ( 18.452771, 10.004504, 19.505962 )
WF centre 408 ( 14.122340, 9.859006, 13.609119 )
WF centre 409 ( 13.177784, 10.001629, 24.385722 )
WF centre 410 ( 17.432543, 10.006226, 19.506077 )
WF centre 411 ( 13.579781, 9.721053, 23.602220 )
WF centre 412 ( 18.909581, 10.083586, 5.979621 )
WF centre 413 ( 21.205070, 10.289203, 36.015161 )
WF centre 414 ( 19.659186, 9.720905, 25.627788 )
WF centre 415 ( 13.585784, 10.274202, 23.601949 )
WF centre 416 ( 16.325996, 10.268789, 21.509990 )
WF centre 417 ( 5.181274, 9.998157, 20.260552 )
WF centre 418 ( 12.087714, 9.683049, 35.308012 )
WF centre 419 ( 17.978856, 9.711231, 7.384080 )
WF centre 420 ( 18.446857, 10.001254, 15.433119 )
WF centre 421 ( 17.398649, 9.996666, 36.054478 )
WF centre 422 ( 19.830502, 10.000824, 27.612876 )
WF centre 423 ( 11.005335, 10.095316, 32.251199 )
WF centre 424 ( 20.821355, 9.999836, 27.619900 )
WF centre 425 ( 7.602527, 10.004981, 7.260773 )
WF centre 426 ( 14.487645, 10.189152, 21.647619 )
WF centre 427 ( 15.508359, 10.053292, 13.032837 )
WF centre 428 ( 12.482774, 9.996394, 13.439010 )
WF centre 429 ( 15.121839, 9.709602, 29.660078 )
WF centre 430 ( 20.329543, 10.268820, 11.783182 )
WF centre 431 ( 14.854827, 9.621634, 1.070843 )
WF centre 432 ( 10.040838, 10.001256, 9.290438 )
WF centre 433 ( 16.959656, 10.021678, 17.733728 )
WF centre 434 ( 9.022492, 9.667689, 34.262932 )
WF centre 435 ( 9.196825, 10.257575, 9.371119 )
WF centre 436 ( 9.573608, 10.003543, 9.952721 )
WF centre 437 ( 10.680992, 10.000704, 20.372721 )
WF centre 438 ( 21.493864, 10.070571, 31.471388 )
WF centre 439 ( 23.867234, 9.997387, 28.957062 )
WF centre 440 ( 7.304297, 9.742036, 25.760107 )
WF centre 441 ( 6.678156, 10.017018, 21.381679 )
WF centre 442 ( 10.712209, 9.999794, 16.326707 )
WF centre 443 ( 6.941814, 10.041281, 30.771627 )
WF centre 444 ( 18.827864, 10.315879, 35.555940 )
WF centre 445 ( 13.802594, 10.021507, 21.476858 )
WF centre 446 ( 8.006641, 10.000249, 19.524715 )
WF centre 447 ( 11.319496, 10.251301, 9.183495 )
WF centre 448 ( 17.951570, 9.995433, 21.147184 )
WF centre 449 ( 23.520358, 10.002864, 9.213920 )
WF centre 450 ( 18.442725, 10.012316, 27.528382 )
WF centre 451 ( 7.441698, 9.679489, 29.795083 )
WF centre 452 ( 14.006398, 9.751313, 31.899078 )
WF centre 453 ( 14.972579, 10.001251, 27.564412 )
WF centre 454 ( 11.858633, 9.999538, 22.116352 )
WF centre 455 ( 8.147904, 9.721543, 24.374529 )
WF centre 456 ( 7.505531, 9.882456, 2.993974 )
WF centre 457 ( 21.700485, 9.970511, 1.905193 )
WF centre 458 ( 19.827899, 9.720570, 13.480147 )
WF centre 459 ( 21.316993, 9.742060, 25.760318 )
WF centre 460 ( 19.176945, 9.997749, 27.030981 )
WF centre 461 ( 21.353297, 10.256504, 13.705475 )
------------------------------------------------------------------------------
Maximum imaginary part of the real-space Hamiltonian: 0.000000
------------------------------------------------------------------------------
Maximum real part of the real-space Hamiltonian at each lattice
point
--------------------------------------------------------------
Lattice point R Max |H_ij(R)|
-1 4.079355
0 19.487953
1 4.079355
--------------------------------------------------------------
Number of unit cells inside the principal layer: 1
Number of Wannier Functions inside the principal layer: 43
------------------------- 2c2 Calculation Type:
------------------------------
Reading Gr_CNAC_Gr.unkg file
Sorting WFs into principal layers
Inconsistent number of groups among principal layers: restarting
sorting...
Sorting WFs into principal layers
Exiting.......
Sorting techniques exhausted: Inconsistent number of groups among
principal layers
---
Haichang Lu
Department of Engineering , University of Cambridge
Centre for Advanced Photonics and Electronics,9 JJ Thomson Ave,
Cambridge
CB3 0FA, United Kingdom
St. Edmund's college
Tel: +44(0) 7778 392573
On 2017-05-16 14:47, Haichang Lu wrote:
> Dear All,
> Below is the input file:
> num_bands = 554
> num_wann = 461
> conv_tol = 1.0d-7
> conv_window = 20
>
> translate_home_cell = .true.
>
> !dis_win_max = 7.5
> !dis_froz_max = -2.30
> !dis_conv_tol = 1.0d-9
> !dis_conv_window = 20
> !guiding_centres = .true.
> !num_print_cycles = 10
>
> # Transport
> transport = .true.
> transport_mode = lcr
> tran_read_ht = .false.
> one_dim_axis = z
> fermi_energy = 0
> tran_win_min = -15
> tran_win_max = 15
> tran_energy_step = 0.01
> translation_centre_frac = 0.5 0.5 0.5
> tran_num_cell_ll = 1
> tran_num_rr = 54
> tran_num_ll = 54
>
> dist_cutoff = 4.26
> dist_cutoff_mode = one_dim
>
> ! SYSTEM
> begin unit_cell_cart
> Ang
> 28.620869129221902 0.000000000000000
> 0.000000000000000
> 0.000000000000000 19.999999943129701
> 0.000000000000000
> 0.000000000000000 0.000000000000000
> 37.350000000000001
> end unit_cell_cart
>
> ! KPOINTS
> mp_grid : 1 1 1
> gamma_only = .true.
>
> begin kpoints
> 0.0000 0.0000 0.0000
> end kpoints
>
> begin atoms_frac
> H 0.7916897963503170 0.5000000000000000 0.0833335855333369
> H 0.7913155200514430 0.5000000000000000 0.0183656282099692
> H 0.7791431992206470 0.5000000000000000 0.5645279115988290
> H 0.7897125368888751 0.5000000000000000 0.3058757052405540
> H 0.7829463627080721 0.5000000000000000 0.4234103020578370
> H 0.7782859350387951 0.5000000000000000 0.2458710458605870
> H 0.2130143618650380 0.5000000000000000 0.3588307318330350
> H 0.2106135864276420 0.5000000000000000 0.1988481685591510
> H 0.7909185619247100 0.5000000000000000 0.1347422094847110
> H 0.7916897963503170 0.5000000000000000 0.8566347766602950
> H 0.7913155200514430 0.5000000000000000 0.7916668193369280
> H 0.7897125368888751 0.5000000000000000 0.6297418295858240
> H 0.7829463627080721 0.5000000000000000 0.7472764264031101
> H 0.2130143618650380 0.5000000000000000 0.6826968561783050
> H 0.2106135864276420 0.5000000000000000 0.9721493596861091
> H 0.7909185619247100 0.5000000000000000 0.9080434006116691
> H -0.7916897963503171 -0.4999999999999999 0.0833335855333369
> H -0.7913155200514431 -0.4999999999999999 0.0183656282099692
> H -0.7791431992206470 -0.4999999999999999 0.5645279115988290
> H -0.7897125368888751 -0.4999999999999999 0.3058757052405540
> H -0.7829463627080721 -0.4999999999999999 0.4234103020578370
> H -0.7782859350387951 -0.4999999999999999 0.2458710458605870
> H -0.2130143618650380 -0.4999999999999999 0.3588307318330350
> H -0.2106135864276420 -0.4999999999999999 0.1988481685591510
> H -0.7909185619247100 -0.4999999999999999 0.1347422094847110
> H -0.7916897963503171 -0.4999999999999999 0.8566347766602950
> H -0.7913155200514431 -0.4999999999999999 0.7916668193369280
> H -0.7897125368888751 -0.4999999999999999 0.6297418295858240
> H -0.7829463627080721 -0.4999999999999999 0.7472764264031101
> H -0.2130143618650380 -0.4999999999999999 0.6826968561783050
> H -0.2106135864276420 -0.4999999999999999 0.9721493596861091
> H -0.7909185619247100 -0.4999999999999999 0.9080434006116691
> C 0.6729156662837390 0.5000000000000000 0.0322057694193174
> C 0.5860633006754320 0.5000000000000000 0.0322593010744883
> C 0.5862035487667270 0.5000000000000000 0.0701230208318563
> C 0.6730111800649791 0.5000000000000000 0.0701825151526256
> C 0.7582779001913660 0.5000000000000000 0.0694128748721615
> C 0.5429794153497181 0.5000000000000000 0.0136398495035532
> C 0.7159222600512420 0.5000000000000000 0.0132857947974614
> C 0.7580701906683771 0.5000000000000000 0.0325885057248087
> C 0.5430518040335920 0.5000000000000000 0.0886410538667277
> C 0.7161764564165680 0.5000000000000000 0.0890235964381273
> C 0.6293512161501750 0.5000000000000000 0.0887866116352957
> C 0.3707495517778540 0.5000000000000000 0.0138691859915831
> C 0.7100575780461551 0.5000000000000000 0.5630999409967971
> C 0.6254498231276130 0.5000000000000000 0.4590978850259961
> C 0.5427776729176240 0.5000000000000000 0.5640117632252351
> C 0.6268260676191521 0.5000000000000000 0.5664751285823861
> C 0.6693077194087240 0.5000000000000000 0.5104709563837421
> C 0.5838734492966430 0.5000000000000000 0.5109947742621080
> C 0.6720848562201960 0.5000000000000000 0.1453443671660630
> C 0.5423701133239530 0.5000000000000000 0.2016472474734690
> C 0.5857078049960651 0.5000000000000000 0.1449010260227780
> C 0.7125855186181920 0.5000000000000000 0.2031336373040880
> C 0.5806003373203190 0.5000000000000000 0.4019578680972360
> C 0.7066491885845430 0.5000000000000000 0.2411935801252300
> C 0.6289853281709690 0.5000000000000000 0.1264239152504680
> C 0.7528271895459711 0.5000000000000000 0.2967909283232960
> C 0.6701775459043550 0.5000000000000000 0.4028111709414560
> C 0.5442679390736830 0.5000000000000000 0.2396395787413580
> C 0.7506639014781411 0.5000000000000000 0.4075700864928201
> C 0.6259223798636610 0.5000000000000000 0.2387446780164340
> C 0.5424157505876360 0.5000000000000000 0.3484920133994860
> C 0.6709015158357080 0.5000000000000000 0.1830745114179230
> C 0.7132981115705910 0.5000000000000000 0.3512122806967161
> C 0.5850234718680230 0.5000000000000000 0.1826539444360870
> C 0.6274622193340150 0.5000000000000000 0.2011588867630210
> C 0.4570559687221881 0.5000000000000000 0.1263171724481740
> C 0.7156492555177431 0.5000000000000000 0.1273846272935230
> C 0.7570605345701631 0.5000000000000000 0.1480484956630520
> C 0.7558469487007951 0.5000000000000000 0.1848443171960220
> C 0.6729156662837390 0.5000000000000000 0.8055069605462740
> C 0.5860633006754320 0.5000000000000000 0.8055604922014470
> C 0.5862035487667270 0.5000000000000000 0.8434242119588160
> C 0.6730111800649791 0.5000000000000000 0.8434837062795830
> C 0.7582779001913660 0.5000000000000000 0.8427140659991210
> C 0.5429794153497181 0.5000000000000000 0.7869410406305110
> C 0.7159222600512420 0.5000000000000000 0.7865869859244210
> C 0.7580701906683771 0.5000000000000000 0.8058896968517670
> C 0.5430518040335920 0.5000000000000000 0.8619422449936880
> C 0.7161764564165680 0.5000000000000000 0.8623247875650870
> C 0.5806003373203190 0.5000000000000000 0.7258239924425070
> C 0.7528271895459711 0.5000000000000000 0.6206570526685660
> C 0.6701775459043550 0.5000000000000000 0.7266772952867270
> C 0.7506639014781411 0.5000000000000000 0.7314362108380911
> C 0.5424157505876360 0.5000000000000000 0.6723581377447570
> C 0.7132981115705910 0.5000000000000000 0.6750784050419850
> C 0.6293512161501750 0.5000000000000000 0.8620878027622541
> C 0.3707495517778540 0.5000000000000000 0.7871703771185400
> C 0.6720848562201960 0.5000000000000000 0.9186455582930210
> C 0.5441170903208520 0.5000000000000000 0.9749484386004280
> C 0.5857078049960651 0.5000000000000000 0.9182022171497360
> C 0.7160794726119890 0.5000000000000000 0.9764348284310469
> C 0.6289853281709690 0.5000000000000000 0.8997251063774260
> C 0.6709015158357080 0.5000000000000000 0.9563757025448830
> C 0.5850234718680230 0.5000000000000000 0.9559551355630441
> C 0.6309561733278130 0.5000000000000000 0.9744600778899790
> C 0.4570559687221881 0.5000000000000000 0.8996183635751330
> C 0.7156492555177431 0.5000000000000000 0.9006858184204830
> C 0.7570605345701631 0.5000000000000000 0.9213496867900080
> C 0.7575939256976930 0.5000000000000000 0.9581455083229811
> C -0.6729156662837391 -0.4999999999999999 0.0322057694193174
> C -0.5860633006754320 -0.4999999999999999 0.0322593010744883
> C -0.5862035487667271 -0.4999999999999999 0.0701230208318563
> C -0.6730111800649791 -0.4999999999999999 0.0701825151526256
> C -0.7582779001913661 -0.4999999999999999 0.0694128748721615
> C -0.5429794153497182 -0.4999999999999999 0.0136398495035532
> C -0.7159222600512422 -0.4999999999999999 0.0132857947974614
> C -0.7580701906683771 -0.4999999999999999 0.0325885057248087
> C -0.5430518040335920 -0.4999999999999999 0.0886410538667277
> C -0.7161764564165681 -0.4999999999999999 0.0890235964381273
> C -0.6293512161501750 -0.4999999999999999 0.0887866116352957
> C -0.3707495517778540 -0.4999999999999999 0.0138691859915831
> C -0.7100575780461551 -0.4999999999999999 0.5630999409967971
> C -0.6254498231276131 -0.4999999999999999 0.4590978850259961
> C -0.5427776729176241 -0.4999999999999999 0.5640117632252351
> C -0.6268260676191522 -0.4999999999999999 0.5664751285823861
> C -0.6693077194087241 -0.4999999999999999 0.5104709563837421
> C -0.5838734492966431 -0.4999999999999999 0.5109947742621080
> C -0.6720848562201961 -0.4999999999999999 0.1453443671660630
> C -0.5423701133239531 -0.4999999999999999 0.2016472474734690
> C -0.5857078049960651 -0.4999999999999999 0.1449010260227780
> C -0.7125855186181921 -0.4999999999999999 0.2031336373040880
> C -0.5806003373203191 -0.4999999999999999 0.4019578680972360
> C -0.7066491885845431 -0.4999999999999999 0.2411935801252300
> C -0.6289853281709690 -0.4999999999999999 0.1264239152504680
> C -0.7528271895459712 -0.4999999999999999 0.2967909283232960
> C -0.6701775459043551 -0.4999999999999999 0.4028111709414560
> C -0.5442679390736831 -0.4999999999999999 0.2396395787413580
> C -0.7506639014781411 -0.4999999999999999 0.4075700864928201
> C -0.6259223798636611 -0.4999999999999999 0.2387446780164340
> C -0.5424157505876361 -0.4999999999999999 0.3484920133994860
> C -0.6709015158357080 -0.4999999999999999 0.1830745114179230
> C -0.7132981115705911 -0.4999999999999999 0.3512122806967161
> C -0.5850234718680231 -0.4999999999999999 0.1826539444360870
> C -0.6274622193340151 -0.4999999999999999 0.2011588867630210
> C -0.4570559687221880 -0.4999999999999999 0.1263171724481740
> C -0.7156492555177432 -0.4999999999999999 0.1273846272935230
> C -0.7570605345701631 -0.4999999999999999 0.1480484956630520
> C -0.7558469487007951 -0.4999999999999999 0.1848443171960220
> C -0.6729156662837391 -0.4999999999999999 0.8055069605462740
> C -0.5860633006754320 -0.4999999999999999 0.8055604922014470
> C -0.5862035487667271 -0.4999999999999999 0.8434242119588160
> C -0.6730111800649791 -0.4999999999999999 0.8434837062795830
> C -0.7582779001913661 -0.4999999999999999 0.8427140659991210
> C -0.5429794153497182 -0.4999999999999999 0.7869410406305110
> C -0.7159222600512422 -0.4999999999999999 0.7865869859244210
> C -0.7580701906683771 -0.4999999999999999 0.8058896968517670
> C -0.5430518040335920 -0.4999999999999999 0.8619422449936880
> C -0.7161764564165681 -0.4999999999999999 0.8623247875650870
> C -0.5806003373203191 -0.4999999999999999 0.7258239924425070
> C -0.7528271895459712 -0.4999999999999999 0.6206570526685660
> C -0.6701775459043551 -0.4999999999999999 0.7266772952867270
> C -0.7506639014781411 -0.4999999999999999 0.7314362108380911
> C -0.5424157505876361 -0.4999999999999999 0.6723581377447570
> C -0.7132981115705911 -0.4999999999999999 0.6750784050419850
> C -0.6293512161501750 -0.4999999999999999 0.8620878027622541
> C -0.3707495517778540 -0.4999999999999999 0.7871703771185400
> C -0.6720848562201961 -0.4999999999999999 0.9186455582930210
> C -0.5441170903208521 -0.4999999999999999 0.9749484386004280
> C -0.5857078049960651 -0.4999999999999999 0.9182022171497360
> C -0.7160794726119891 -0.4999999999999999 0.9764348284310469
> C -0.6289853281709690 -0.4999999999999999 0.8997251063774260
> C -0.6709015158357080 -0.4999999999999999 0.9563757025448830
> C -0.5850234718680231 -0.4999999999999999 0.9559551355630441
> C -0.6309561733278130 -0.4999999999999999 0.9744600778899790
> C -0.4570559687221880 -0.4999999999999999 0.8996183635751330
> C -0.7156492555177432 -0.4999999999999999 0.9006858184204830
> C -0.7570605345701631 -0.4999999999999999 0.9213496867900080
> C -0.7575939256976931 -0.4999999999999999 0.9581455083229811
> C 0.5000000000000000 0.5000000000000000 0.0699927967458334
> C 0.5000000000000000 0.5000000000000000 0.0322510549594650
> C 0.5000000000000000 0.5000000000000000 0.2969510463517080
> C 0.5000000000000000 0.5000000000000000 0.4043188842729510
> C 0.5000000000000000 0.5000000000000000 0.1451349618570710
> C 0.5000000000000000 0.5000000000000000 0.1827134961476530
> C 0.5000000000000000 0.5000000000000000 0.8432939878727941
> C 0.5000000000000000 0.5000000000000000 0.8055522460864220
> C 0.5000000000000000 0.5000000000000000 0.6208171706969800
> C 0.5000000000000000 0.5000000000000000 0.7281850086182210
> C 0.5000000000000000 0.5000000000000000 0.9184361529840311
> C 0.5000000000000000 0.5000000000000000 0.9560146872746120
> N 0.5410829445468121 0.5000000000000000 0.4213075446676921
> N 0.6685000360612060 0.5000000000000000 0.5837210067491560
> N 0.6669424290904130 0.5000000000000000 0.4759064451312000
> N 0.5439253285960340 0.5000000000000000 0.5289652747441830
> N 0.5845689064938940 0.5000000000000000 0.4760551744834840
> N 0.7105763742774670 0.5000000000000000 0.5276403204014351
> N 0.7105222874689660 0.5000000000000000 0.4232186752789690
> N 0.5847595817591159 0.5000000000000000 0.5842917220858700
> N 0.6268984443976630 0.5000000000000000 0.5302549077099270
> N 0.6258415990618180 0.5000000000000000 0.4210226491485590
> N 0.7506160617192740 0.5000000000000000 0.5810730858375940
> N 0.6659470073675330 0.5000000000000000 0.2581825661711530
> N 0.5416603132741310 0.5000000000000000 0.3132016776997550
> N 0.6719078862969961 0.5000000000000000 0.3673077606479680
> N 0.7149751632917250 0.5000000000000000 0.3159591370745861
> N 0.5829958215370810 0.5000000000000000 0.3664042214230470
> N 0.5846506244251990 0.5000000000000000 0.2567294130469170
> N 0.7552137767770520 0.5000000000000000 0.3713063948367240
> N 0.7482619786482662 0.5000000000000000 0.2605804847512340
> N 0.5410829445468121 0.5000000000000000 0.7451736690129650
> N 0.7105222874689660 0.5000000000000000 0.7470847996242400
> N 0.6258415990618180 0.5000000000000000 0.7448887734938301
> N 0.5416603132741310 0.5000000000000000 0.6370678020450260
> N 0.6719078862969961 0.5000000000000000 0.6911738849932390
> N 0.7149751632917250 0.5000000000000000 0.6398252614198570
> N 0.5829958215370810 0.5000000000000000 0.6902703457683180
> N 0.7552137767770520 0.5000000000000000 0.6951725191819970
> N -0.5410829445468122 -0.4999999999999999 0.4213075446676921
> N -0.6685000360612061 -0.4999999999999999 0.5837210067491560
> N -0.6669424290904131 -0.4999999999999999 0.4759064451312000
> N -0.5439253285960342 -0.4999999999999999 0.5289652747441830
> N -0.5845689064938942 -0.4999999999999999 0.4760551744834840
> N -0.7105763742774671 -0.4999999999999999 0.5276403204014351
> N -0.7105222874689661 -0.4999999999999999 0.4232186752789690
> N -0.5847595817591160 -0.4999999999999999 0.5842917220858700
> N -0.6268984443976631 -0.4999999999999999 0.5302549077099270
> N -0.6258415990618181 -0.4999999999999999 0.4210226491485590
> N -0.7506160617192741 -0.4999999999999999 0.5810730858375940
> N -0.6659470073675331 -0.4999999999999999 0.2581825661711530
> N -0.5416603132741310 -0.4999999999999999 0.3132016776997550
> N -0.6719078862969961 -0.4999999999999999 0.3673077606479680
> N -0.7149751632917251 -0.4999999999999999 0.3159591370745861
> N -0.5829958215370811 -0.4999999999999999 0.3664042214230470
> N -0.5846506244251991 -0.4999999999999999 0.2567294130469170
> N -0.7552137767770522 -0.4999999999999999 0.3713063948367240
> N -0.7482619786482662 -0.4999999999999999 0.2605804847512340
> N -0.5410829445468122 -0.4999999999999999 0.7451736690129650
> N -0.7105222874689661 -0.4999999999999999 0.7470847996242400
> N -0.6258415990618181 -0.4999999999999999 0.7448887734938301
> N -0.5416603132741310 -0.4999999999999999 0.6370678020450260
> N -0.6719078862969961 -0.4999999999999999 0.6911738849932390
> N -0.7149751632917251 -0.4999999999999999 0.6398252614198570
> N -0.5829958215370811 -0.4999999999999999 0.6902703457683180
> N -0.7552137767770522 -0.4999999999999999 0.6951725191819970
> N 0.5000000000000000 0.5000000000000000 0.5823584575610350
> N 0.5000000000000000 0.5000000000000000 0.3671738149164150
> N 0.5000000000000000 0.5000000000000000 0.2591481079130980
> N 0.5000000000000000 0.5000000000000000 0.6910399392616872
> end atoms_frac
>
> begin projections
> random
> end projections
>
>
>
> ---
> Haichang Lu
> Department of Engineering , University of Cambridge
>
> Centre for Advanced Photonics and Electronics,9 JJ Thomson Ave,
> Cambridge
> CB3 0FA, United Kingdom
>
> St. Edmund's college
> Tel: +44(0) 7778 392573
>
> On 2017-05-16 10:11, Haichang Lu wrote:
>> Dear All,
>> I am conducting lcr transport calculation while I found a message in
>> the end of my unfinished calculation.
>> Reading CNNRAC_LCR.unkg file
>>
>> Sorting WFs into principal layers
>>
>> Inconsistent number of groups among principal layers: restarting
>> sorting...
>>
>> Sorting WFs into principal layers
>>
>> Exiting.......
>> Sorting techniques exhausted: Inconsistent number of groups among
>> principal layers
>>
>> I set number of unit cell in side the principle layers into 1 and
>> number of wannier functions inside the principle layer into 54, which
>> is the number of wannier function of a unit cell of lead.
>>
>> I only put one unit cell in the left and right lead.
>>
>> However, when I calculate your tutorial of example 15 of defect CNT, I
>> found lcr need 4 Principle layers, with 2 at each end.
>>
>> I wonder if only 1 unit cell at each lead is enough? Or more for
>> buffer region.
>>
>> And can anyone explain what is sorted index and unsorted index in
>> principle layer sorting procedure?
> _______________________________________________
> Wannier mailing list
> Wannier at quantum-espresso.org
> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
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