[Wannier] Principle layers
Mostofi, Arash
a.mostofi at imperial.ac.uk
Thu May 18 11:22:37 CEST 2017
Dear Haicheng,
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.
With best wishes,
Arash
—
Arash Mostofi — www.mostofigroup.org<http://www.mostofigroup.org>
Director, CDT in Theory and Simulation of Materials
Imperial College London
On 16 May 2017, at 16:17, Haichang Lu <hl432 at cam.ac.uk<mailto:hl432 at cam.ac.uk>> wrote:
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 |
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| 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 36.30978 |
| H 32 -0.79092 -0.50000 0.90804 | -22.63678 -10.00000 33.91542 |
| C 1 0.67292 0.50000 0.03221 | 19.25943 10.00000 1.20289 |
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| C 3 0.58620 0.50000 0.07012 | 16.77766 10.00000 2.61909 |
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| 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 |
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| C 64 0.58502 0.50000 0.95596 | 16.74388 10.00000 35.70492 |
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| 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 9.64312 |
| N 13 0.54166 0.50000 0.31320 | 15.50279 10.00000 11.69808 |
| N 14 0.67191 0.50000 0.36731 | 19.23059 10.00000 13.71894 |
| N 15 0.71498 0.50000 0.31596 | 20.46321 10.00000 11.80107 |
| 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
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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
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C 0.6730111800649791 0.5000000000000000 0.0701825151526256
C 0.7582779001913660 0.5000000000000000 0.0694128748721615
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C 0.7159222600512420 0.5000000000000000 0.0132857947974614
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C 0.7100575780461551 0.5000000000000000 0.5630999409967971
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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
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C 0.5442679390736830 0.5000000000000000 0.2396395787413580
C 0.7506639014781411 0.5000000000000000 0.4075700864928201
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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
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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
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C 0.7506639014781411 0.5000000000000000 0.7314362108380911
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C 0.6289853281709690 0.5000000000000000 0.8997251063774260
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C -0.6709015158357080 -0.4999999999999999 0.1830745114179230
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C -0.5850234718680231 -0.4999999999999999 0.1826539444360870
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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
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C -0.7528271895459712 -0.4999999999999999 0.6206570526685660
C -0.6701775459043551 -0.4999999999999999 0.7266772952867270
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C -0.5424157505876361 -0.4999999999999999 0.6723581377447570
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C -0.6293512161501750 -0.4999999999999999 0.8620878027622541
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C 0.5000000000000000 0.5000000000000000 0.9184361529840311
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N 0.6719078862969961 0.5000000000000000 0.3673077606479680
N 0.7149751632917250 0.5000000000000000 0.3159591370745861
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N 0.5829958215370810 0.5000000000000000 0.6902703457683180
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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?
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