+---------------------------------------------------+
| |
| WANNIER90 |
| |
+---------------------------------------------------+
| |
| Welcome to the Maximally-Localized |
| Generalized Wannier Functions code |
| http://www.wannier.org |
| |
| |
| Wannier90 Developer Group: |
| Giovanni Pizzi (EPFL) |
| Valerio Vitale (Cambridge) |
| David Vanderbilt (Rutgers University) |
| Nicola Marzari (EPFL) |
| Ivo Souza (Universidad del Pais Vasco) |
| Arash A. Mostofi (Imperial College London) |
| Jonathan R. Yates (University of Oxford) |
| |
| For the full list of Wannier90 3.x authors, |
| please check the code documentation and the |
| README on the GitHub page of the code |
| |
| |
| 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) 1996-2019 |
| The Wannier90 Developer Group and |
| individual contributors |
| |
| Release: 3.0.0 27th February 2019 |
| |
| 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 23Nov2021 at 17:19:15 |
+---------------------------------------------------+
******************************************************************************
* -> Using CODATA 2006 constant values *
* (http://physics.nist.gov/cuu/Constants/index.html) *
* -> Using Bohr value from CODATA *
******************************************************************************
Running in serial (with parallel executable)
------
SYSTEM
------
Lattice Vectors (Ang)
a_1 3.931823 -2.270039 17.696342
a_2 0.000000 4.540078 17.696342
a_3 -3.931823 -2.270039 17.696342
Unit Cell Volume: 947.68055 (Ang^3)
Reciprocal-Space Vectors (Ang^-1)
b_1 0.799017 -0.461313 0.118352
b_2 0.000000 0.922625 0.118352
b_3 -0.799017 -0.461313 0.118352
*----------------------------------------------------------------------------*
| Site Fractional Coordinate Cartesian Coordinate (Ang) |
+----------------------------------------------------------------------------+
| Bi 1 0.59829 0.59829 0.59829 | -0.00000 -0.00000 31.76263 |
| Bi 2 0.40171 0.40171 0.40171 | -0.00000 -0.00000 21.32640 |
| Se 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 |
| Se 2 0.20834 0.20834 0.20834 | -0.00000 -0.00000 11.06048 |
| Se 3 0.79166 0.79166 0.79166 | -0.00000 -0.00000 42.02855 |
*----------------------------------------------------------------------------*
-----------
PROJECTIONS
-----------
+----------------------------------------------------------------------------+
| Frac. Coord. l mr r z-axis x-axis Z/a |
+----------------------------------------------------------------------------+
| 0.60 0.60 0.60 -3 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.60 0.60 0.60 -3 2 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.60 0.60 0.60 -3 3 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.60 0.60 0.60 -3 4 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.60 0.60 0.60 2 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.60 0.60 0.60 2 2 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.60 0.60 0.60 2 3 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.60 0.60 0.60 2 4 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.60 0.60 0.60 2 5 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.40 0.40 0.40 -3 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.40 0.40 0.40 -3 2 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.40 0.40 0.40 -3 3 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.40 0.40 0.40 -3 4 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.40 0.40 0.40 2 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.40 0.40 0.40 2 2 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.40 0.40 0.40 2 3 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.40 0.40 0.40 2 4 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.40 0.40 0.40 2 5 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.00 0.00 0.00 -3 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.00 0.00 0.00 -3 2 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.00 0.00 0.00 -3 3 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.00 0.00 0.00 -3 4 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.00 0.00 0.00 2 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.00 0.00 0.00 2 2 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.00 0.00 0.00 2 3 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.00 0.00 0.00 2 4 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.00 0.00 0.00 2 5 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.21 0.21 0.21 -3 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.21 0.21 0.21 -3 2 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.21 0.21 0.21 -3 3 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.21 0.21 0.21 -3 4 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.21 0.21 0.21 2 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.21 0.21 0.21 2 2 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.21 0.21 0.21 2 3 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.21 0.21 0.21 2 4 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.21 0.21 0.21 2 5 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.79 0.79 0.79 -3 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.79 0.79 0.79 -3 2 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.79 0.79 0.79 -3 3 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.79 0.79 0.79 -3 4 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.79 0.79 0.79 2 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.79 0.79 0.79 2 2 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.79 0.79 0.79 2 3 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.79 0.79 0.79 2 4 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.79 0.79 0.79 2 5 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
+----------------------------------------------------------------------------+
------------
K-POINT GRID
------------
Grid size = 4 x 4 x 4 Total points = 64
*----------------------------------------------------------------------------*
| k-point Fractional Coordinate Cartesian Coordinate (Ang^-1) |
+----------------------------------------------------------------------------+
| 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 |
| 2 0.00000 0.00000 0.25000 | -0.19975 -0.11533 0.02959 |
| 3 0.00000 0.00000 0.50000 | -0.39951 -0.23066 0.05918 |
| 4 0.00000 0.00000 0.75000 | -0.59926 -0.34598 0.08876 |
| 5 0.00000 0.25000 0.00000 | 0.00000 0.23066 0.02959 |
| 6 0.00000 0.25000 0.25000 | -0.19975 0.11533 0.05918 |
| 7 0.00000 0.25000 0.50000 | -0.39951 0.00000 0.08876 |
| 8 0.00000 0.25000 0.75000 | -0.59926 -0.11533 0.11835 |
| 9 0.00000 0.50000 0.00000 | 0.00000 0.46131 0.05918 |
| 10 0.00000 0.50000 0.25000 | -0.19975 0.34598 0.08876 |
| 11 0.00000 0.50000 0.50000 | -0.39951 0.23066 0.11835 |
| 12 0.00000 0.50000 0.75000 | -0.59926 0.11533 0.14794 |
| 13 0.00000 0.75000 0.00000 | 0.00000 0.69197 0.08876 |
| 14 0.00000 0.75000 0.25000 | -0.19975 0.57664 0.11835 |
| 15 0.00000 0.75000 0.50000 | -0.39951 0.46131 0.14794 |
| 16 0.00000 0.75000 0.75000 | -0.59926 0.34598 0.17753 |
| 17 0.25000 0.00000 0.00000 | 0.19975 -0.11533 0.02959 |
| 18 0.25000 0.00000 0.25000 | 0.00000 -0.23066 0.05918 |
| 19 0.25000 0.00000 0.50000 | -0.19975 -0.34598 0.08876 |
| 20 0.25000 0.00000 0.75000 | -0.39951 -0.46131 0.11835 |
| 21 0.25000 0.25000 0.00000 | 0.19975 0.11533 0.05918 |
| 22 0.25000 0.25000 0.25000 | 0.00000 0.00000 0.08876 |
| 23 0.25000 0.25000 0.50000 | -0.19975 -0.11533 0.11835 |
| 24 0.25000 0.25000 0.75000 | -0.39951 -0.23066 0.14794 |
| 25 0.25000 0.50000 0.00000 | 0.19975 0.34598 0.08876 |
| 26 0.25000 0.50000 0.25000 | 0.00000 0.23066 0.11835 |
| 27 0.25000 0.50000 0.50000 | -0.19975 0.11533 0.14794 |
| 28 0.25000 0.50000 0.75000 | -0.39951 -0.00000 0.17753 |
| 29 0.25000 0.75000 0.00000 | 0.19975 0.57664 0.11835 |
| 30 0.25000 0.75000 0.25000 | 0.00000 0.46131 0.14794 |
| 31 0.25000 0.75000 0.50000 | -0.19975 0.34598 0.17753 |
| 32 0.25000 0.75000 0.75000 | -0.39951 0.23066 0.20712 |
| 33 0.50000 0.00000 0.00000 | 0.39951 -0.23066 0.05918 |
| 34 0.50000 0.00000 0.25000 | 0.19975 -0.34598 0.08876 |
| 35 0.50000 0.00000 0.50000 | 0.00000 -0.46131 0.11835 |
| 36 0.50000 0.00000 0.75000 | -0.19975 -0.57664 0.14794 |
| 37 0.50000 0.25000 0.00000 | 0.39951 0.00000 0.08876 |
| 38 0.50000 0.25000 0.25000 | 0.19975 -0.11533 0.11835 |
| 39 0.50000 0.25000 0.50000 | 0.00000 -0.23066 0.14794 |
| 40 0.50000 0.25000 0.75000 | -0.19975 -0.34598 0.17753 |
| 41 0.50000 0.50000 0.00000 | 0.39951 0.23066 0.11835 |
| 42 0.50000 0.50000 0.25000 | 0.19975 0.11533 0.14794 |
| 43 0.50000 0.50000 0.50000 | 0.00000 0.00000 0.17753 |
| 44 0.50000 0.50000 0.75000 | -0.19975 -0.11533 0.20712 |
| 45 0.50000 0.75000 0.00000 | 0.39951 0.46131 0.14794 |
| 46 0.50000 0.75000 0.25000 | 0.19975 0.34598 0.17753 |
| 47 0.50000 0.75000 0.50000 | 0.00000 0.23066 0.20712 |
| 48 0.50000 0.75000 0.75000 | -0.19975 0.11533 0.23670 |
| 49 0.75000 0.00000 0.00000 | 0.59926 -0.34598 0.08876 |
| 50 0.75000 0.00000 0.25000 | 0.39951 -0.46131 0.11835 |
| 51 0.75000 0.00000 0.50000 | 0.19975 -0.57664 0.14794 |
| 52 0.75000 0.00000 0.75000 | 0.00000 -0.69197 0.17753 |
| 53 0.75000 0.25000 0.00000 | 0.59926 -0.11533 0.11835 |
| 54 0.75000 0.25000 0.25000 | 0.39951 -0.23066 0.14794 |
| 55 0.75000 0.25000 0.50000 | 0.19975 -0.34598 0.17753 |
| 56 0.75000 0.25000 0.75000 | 0.00000 -0.46131 0.20712 |
| 57 0.75000 0.50000 0.00000 | 0.59926 0.11533 0.14794 |
| 58 0.75000 0.50000 0.25000 | 0.39951 0.00000 0.17753 |
| 59 0.75000 0.50000 0.50000 | 0.19975 -0.11533 0.20712 |
| 60 0.75000 0.50000 0.75000 | 0.00000 -0.23066 0.23670 |
| 61 0.75000 0.75000 0.00000 | 0.59926 0.34598 0.17753 |
| 62 0.75000 0.75000 0.25000 | 0.39951 0.23066 0.20712 |
| 63 0.75000 0.75000 0.50000 | 0.19975 0.11533 0.23670 |
| 64 0.75000 0.75000 0.75000 | 0.00000 0.00000 0.26629 |
*----------------------------------------------------------------------------*
*---------------------------------- MAIN ------------------------------------*
| Number of Wannier Functions : 8 |
| Number of Objective Wannier Functions : 8 |
| Number of input Bloch states : 94 |
| Output verbosity (1=low, 5=high) : 5 |
| Timing Level (1=low, 5=high) : 1 |
| Optimisation (0=memory, 3=speed) : 3 |
| Length Unit : Ang |
| Post-processing setup (write *.nnkp) : T |
| Using Gamma-only branch of algorithms : F |
| CP code post-processing : F |
| Wavefunction (UNK) file-type : unformatted |
| Wavefunction spin channel : up |
*----------------------------------------------------------------------------*
*------------------------------- 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-09 |
| Convergence window : -1 |
| Iterations between writing output : 101 |
| Iterations between backing up to disk : 10 |
| 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 |
| Iterations before starting guiding centres: 0 |
| Iterations between using guiding centres : 1 |
| Perform selective localization : F |
| Use constrains in selective localization : F |
| Value of the Lagrange multiplier : 0.100E+01 |
*----------------------------------------------------------------------------*
*------------------------------- DISENTANGLE --------------------------------*
| Using band disentanglement : T |
| Total number of iterations : 200 |
| Mixing ratio : 0.500 |
| Convergence tolerence : 1.000E-10 |
| Convergence window : 3 |
*----------------------------------------------------------------------------*
*-------------------------------- PLOTTING ----------------------------------*
| Plotting Wannier functions : T |
| Size of supercell for plotting : 3x 3x 3 |
| Plotting mode (molecule or crystal) : crystal |
| Plotting format : xcrysden |
| Plot radius : 3.500 |
| Plot scale : 1.000 |
*----------------------------------------------------------------------------*
| Plotting Fermi surface : F |
| Number of plotting points (along b_1) : 50 |
| Plotting format : xcrysden |
*----------------------------------------------------------------------------*
| Plotting interpolated bandstructure : T |
| Number of K-path sections : 5 |
| Divisions along first K-path section : 100 |
| Output format : gnuplot |
| Output mode : s-k |
*----------------------------------------------------------------------------*
| K-space path sections: |
| From: G 0.000 0.000 0.000 To: L 0.500 0.000 0.000 |
| From: L 0.500 0.000 0.000 To: B1 0.500 0.176 -0.176 |
| From: B1 0.500 0.176 -0.176 To: B 0.824 0.500 0.176 |
| From: B 0.824 0.500 0.176 To: Z 0.500 0.500 0.500 |
| From: Z 0.500 0.500 0.500 To: G 0.000 0.000 0.000 |
*----------------------------------------------------------------------------*
| Plotting Hamiltonian in WF basis : T |
*----------------------------------------------------------------------------*
| Writing data for Van der Waals post-proc : F |
*----------------------------------------------------------------------------*
*------------------------------- TRANSPORT ----------------------------------*
| Transport mode : bulk |
| Hamiltonian from external files : F |
| System extended in : none |
| Centre of the unit cell to which WF are translated (fract. coords): |
| 0.000000, 0.000000, 0.000000 |
| Fermi energy (eV) : 0.000 |
*----------------------------------------------------------------------------*
Time to read parameters 0.012 (sec)
*---------------------------------- K-MESH ----------------------------------*
+----------------------------------------------------------------------------+
| Distance to Nearest-Neighbour Shells |
| ------------------------------------ |
| Shell Distance (Ang^-1) Multiplicity |
| ----- ----------------- ------------ |
| 1 0.088764 2 |
| 2 0.177528 2 |
| 3 0.232546 6 |
| 4 0.238126 6 |
| 5 0.259248 6 |
| 6 0.266292 2 |
| 7 0.274023 6 |
| 8 0.309999 6 |
| 9 0.330501 6 |
| 10 0.355056 2 |
| 11 0.375163 6 |
| 12 0.398913 6 |
| 13 0.399508 6 |
| 14 0.409251 12 |
| 15 0.437176 12 |
| 16 0.443820 2 |
| 17 0.448501 6 |
| 18 0.462260 6 |
| 19 0.465093 6 |
| 20 0.474120 6 |
| 21 0.476253 6 |
| 22 0.480123 12 |
| 23 0.484454 6 |
| 24 0.505674 6 |
| 25 0.518496 6 |
| 26 0.526609 6 |
| 27 0.532583 2 |
| 28 0.534482 12 |
| 29 0.548046 6 |
| 30 0.553360 6 |
| 31 0.564569 6 |
| 32 0.597145 12 |
| 33 0.600633 6 |
| 34 0.607650 6 |
| 35 0.610976 12 |
| 36 0.613122 12 |
+----------------------------------------------------------------------------+
| |
| Complete list of b-vectors and their lengths |
| |
+----------------------------------------------------------------------------+
| b-vector 1 : ( 0.000000 0.000000 0.088764 ) 0.088764 |
| b-vector 2 : ( 0.000000 0.000000 -0.088764 ) 0.088764 |
| b-vector 3 : ( 0.000000 0.000000 0.177528 ) 0.177528 |
| b-vector 4 : ( 0.000000 0.000000 -0.177528 ) 0.177528 |
| b-vector 5 : ( -0.199754 -0.115328 0.029588 ) 0.232546 |
| b-vector 6 : ( 0.000000 0.230656 0.029588 ) 0.232546 |
| b-vector 7 : ( 0.199754 -0.115328 0.029588 ) 0.232546 |
| b-vector 8 : ( 0.199754 0.115328 -0.029588 ) 0.232546 |
| b-vector 9 : ( -0.000000 -0.230656 -0.029588 ) 0.232546 |
| b-vector 10 : ( -0.199754 0.115328 -0.029588 ) 0.232546 |
| b-vector 11 : ( -0.199754 0.115328 0.059176 ) 0.238126 |
| b-vector 12 : ( 0.000000 -0.230656 0.059176 ) 0.238126 |
| b-vector 13 : ( 0.199754 0.115328 0.059176 ) 0.238126 |
| b-vector 14 : ( 0.199754 -0.115328 -0.059176 ) 0.238126 |
| b-vector 15 : ( 0.000000 0.230656 -0.059176 ) 0.238126 |
| b-vector 16 : ( -0.199754 -0.115328 -0.059176 ) 0.238126 |
| b-vector 17 : ( -0.199754 -0.115328 0.118352 ) 0.259248 |
| b-vector 18 : ( 0.000000 0.230656 0.118352 ) 0.259248 |
| b-vector 19 : ( 0.199754 -0.115328 0.118352 ) 0.259248 |
| b-vector 20 : ( -0.199754 0.115328 -0.118352 ) 0.259248 |
| b-vector 21 : ( 0.000000 -0.230656 -0.118352 ) 0.259248 |
| b-vector 22 : ( 0.199754 0.115328 -0.118352 ) 0.259248 |
| b-vector 23 : ( 0.000000 0.000000 0.266292 ) 0.266292 |
| b-vector 24 : ( 0.000000 0.000000 -0.266292 ) 0.266292 |
| b-vector 25 : ( -0.199754 0.115328 0.147940 ) 0.274023 |
| b-vector 26 : ( 0.000000 -0.230656 0.147940 ) 0.274023 |
| b-vector 27 : ( 0.199754 0.115328 0.147940 ) 0.274023 |
| b-vector 28 : ( -0.199754 -0.115328 -0.147940 ) 0.274023 |
| b-vector 29 : ( 0.000000 0.230656 -0.147940 ) 0.274023 |
| b-vector 30 : ( 0.199754 -0.115328 -0.147940 ) 0.274023 |
| b-vector 31 : ( -0.199754 -0.115328 0.207116 ) 0.309999 |
| b-vector 32 : ( 0.000000 0.230656 0.207116 ) 0.309999 |
| b-vector 33 : ( 0.199754 -0.115328 0.207116 ) 0.309999 |
| b-vector 34 : ( -0.199754 0.115328 -0.207116 ) 0.309999 |
| b-vector 35 : ( 0.000000 -0.230656 -0.207116 ) 0.309999 |
| b-vector 36 : ( 0.199754 0.115328 -0.207116 ) 0.309999 |
| b-vector 37 : ( -0.199754 0.115328 0.236704 ) 0.330501 |
| b-vector 38 : ( 0.000000 -0.230656 0.236704 ) 0.330501 |
| b-vector 39 : ( 0.199754 0.115328 0.236704 ) 0.330501 |
| b-vector 40 : ( -0.199754 -0.115328 -0.236704 ) 0.330501 |
| b-vector 41 : ( 0.000000 0.230656 -0.236704 ) 0.330501 |
| b-vector 42 : ( 0.199754 -0.115328 -0.236704 ) 0.330501 |
| b-vector 43 : ( 0.000000 0.000000 0.355056 ) 0.355056 |
| b-vector 44 : ( 0.000000 0.000000 -0.355056 ) 0.355056 |
| b-vector 45 : ( -0.199754 0.115328 -0.295880 ) 0.375163 |
| b-vector 46 : ( 0.000000 -0.230656 -0.295880 ) 0.375163 |
| b-vector 47 : ( 0.199754 0.115328 -0.295880 ) 0.375163 |
| b-vector 48 : ( 0.199754 -0.115328 0.295880 ) 0.375163 |
| b-vector 49 : ( 0.000000 0.230656 0.295880 ) 0.375163 |
| b-vector 50 : ( -0.199754 -0.115328 0.295880 ) 0.375163 |
| b-vector 51 : ( -0.199754 -0.115328 -0.325468 ) 0.398913 |
| b-vector 52 : ( 0.000000 0.230656 -0.325468 ) 0.398913 |
| b-vector 53 : ( 0.199754 -0.115328 -0.325468 ) 0.398913 |
| b-vector 54 : ( 0.199754 0.115328 0.325468 ) 0.398913 |
| b-vector 55 : ( 0.000000 -0.230656 0.325468 ) 0.398913 |
| b-vector 56 : ( -0.199754 0.115328 0.325468 ) 0.398913 |
| b-vector 57 : ( 0.199754 0.345984 0.000000 ) 0.399508 |
| b-vector 58 : ( 0.399508 0.000000 0.000000 ) 0.399508 |
| b-vector 59 : ( -0.199754 -0.345984 -0.000000 ) 0.399508 |
| b-vector 60 : ( 0.199754 -0.345984 -0.000000 ) 0.399508 |
| b-vector 61 : ( -0.399508 0.000000 0.000000 ) 0.399508 |
| b-vector 62 : ( -0.199754 0.345984 0.000000 ) 0.399508 |
| b-vector 63 : ( -0.399508 0.000000 0.088764 ) 0.409251 |
| b-vector 64 : ( -0.199754 0.345984 0.088764 ) 0.409251 |
| b-vector 65 : ( -0.199754 -0.345984 0.088764 ) 0.409251 |
| b-vector 66 : ( 0.199754 0.345984 0.088764 ) 0.409251 |
| b-vector 67 : ( 0.199754 -0.345984 0.088764 ) 0.409251 |
| b-vector 68 : ( 0.399508 0.000000 0.088764 ) 0.409251 |
| b-vector 69 : ( 0.199754 -0.345984 -0.088764 ) 0.409251 |
| b-vector 70 : ( 0.399508 -0.000000 -0.088764 ) 0.409251 |
| b-vector 71 : ( -0.199754 0.345984 -0.088764 ) 0.409251 |
| b-vector 72 : ( 0.199754 0.345984 -0.088764 ) 0.409251 |
| b-vector 73 : ( -0.399508 0.000000 -0.088764 ) 0.409251 |
| b-vector 74 : ( -0.199754 -0.345984 -0.088764 ) 0.409251 |
| b-vector 75 : ( -0.399508 -0.000000 0.177528 ) 0.437176 |
| b-vector 76 : ( -0.199754 0.345984 0.177528 ) 0.437176 |
| b-vector 77 : ( -0.199754 -0.345984 0.177528 ) 0.437176 |
| b-vector 78 : ( 0.199754 0.345984 0.177528 ) 0.437176 |
| b-vector 79 : ( 0.199754 -0.345984 0.177528 ) 0.437176 |
| b-vector 80 : ( 0.399508 0.000000 0.177528 ) 0.437176 |
| b-vector 81 : ( -0.399508 -0.000000 -0.177528 ) 0.437176 |
| b-vector 82 : ( -0.199754 0.345984 -0.177528 ) 0.437176 |
| b-vector 83 : ( -0.199754 -0.345984 -0.177528 ) 0.437176 |
| b-vector 84 : ( 0.199754 0.345984 -0.177528 ) 0.437176 |
| b-vector 85 : ( 0.199754 -0.345984 -0.177528 ) 0.437176 |
| b-vector 86 : ( 0.399508 0.000000 -0.177528 ) 0.437176 |
| b-vector 87 : ( 0.000000 0.000000 0.443820 ) 0.443820 |
| b-vector 88 : ( 0.000000 0.000000 -0.443820 ) 0.443820 |
| b-vector 89 : ( -0.199754 -0.115328 0.384644 ) 0.448501 |
| b-vector 90 : ( 0.000000 0.230656 0.384644 ) 0.448501 |
| b-vector 91 : ( 0.199754 -0.115328 0.384644 ) 0.448501 |
| b-vector 92 : ( 0.199754 0.115328 -0.384644 ) 0.448501 |
| b-vector 93 : ( 0.000000 -0.230656 -0.384644 ) 0.448501 |
| b-vector 94 : ( -0.199754 0.115328 -0.384644 ) 0.448501 |
| b-vector 95 : ( 0.399508 0.230656 0.029588 ) 0.462260 |
| b-vector 96 : ( -0.000000 -0.461313 0.029588 ) 0.462260 |
| b-vector 97 : ( -0.399508 0.230656 0.029588 ) 0.462260 |
| b-vector 98 : ( 0.399508 -0.230656 -0.029588 ) 0.462260 |
| b-vector 99 : ( 0.000000 0.461313 -0.029588 ) 0.462260 |
| b-vector 100 : ( -0.399508 -0.230656 -0.029588 ) 0.462260 |
| b-vector 101 : ( -0.399508 -0.230656 0.059176 ) 0.465093 |
| b-vector 102 : ( 0.000000 0.461313 0.059176 ) 0.465093 |
| b-vector 103 : ( 0.399508 -0.230656 0.059176 ) 0.465093 |
| b-vector 104 : ( 0.399508 0.230656 -0.059176 ) 0.465093 |
| b-vector 105 : ( -0.000000 -0.461313 -0.059176 ) 0.465093 |
| b-vector 106 : ( -0.399508 0.230656 -0.059176 ) 0.465093 |
| b-vector 107 : ( -0.199754 0.115328 0.414232 ) 0.474120 |
| b-vector 108 : ( 0.000000 -0.230656 0.414232 ) 0.474120 |
| b-vector 109 : ( 0.199754 0.115328 0.414232 ) 0.474120 |
| b-vector 110 : ( 0.199754 -0.115328 -0.414232 ) 0.474120 |
| b-vector 111 : ( 0.000000 0.230656 -0.414232 ) 0.474120 |
| b-vector 112 : ( -0.199754 -0.115328 -0.414232 ) 0.474120 |
| b-vector 113 : ( -0.399508 0.230656 0.118352 ) 0.476253 |
| b-vector 114 : ( 0.000000 -0.461313 0.118352 ) 0.476253 |
| b-vector 115 : ( 0.399508 0.230656 0.118352 ) 0.476253 |
| b-vector 116 : ( 0.399508 -0.230656 -0.118352 ) 0.476253 |
| b-vector 117 : ( 0.000000 0.461313 -0.118352 ) 0.476253 |
| b-vector 118 : ( -0.399508 -0.230656 -0.118352 ) 0.476253 |
| b-vector 119 : ( -0.399508 0.000000 -0.266292 ) 0.480123 |
| b-vector 120 : ( -0.199754 0.345984 -0.266292 ) 0.480123 |
| b-vector 121 : ( -0.199754 -0.345984 -0.266292 ) 0.480123 |
| b-vector 122 : ( 0.199754 0.345984 -0.266292 ) 0.480123 |
| b-vector 123 : ( 0.199754 -0.345984 -0.266292 ) 0.480123 |
| b-vector 124 : ( 0.399508 0.000000 -0.266292 ) 0.480123 |
| b-vector 125 : ( 0.199754 -0.345984 0.266292 ) 0.480123 |
| b-vector 126 : ( 0.399508 -0.000000 0.266292 ) 0.480123 |
| b-vector 127 : ( -0.199754 0.345984 0.266292 ) 0.480123 |
| b-vector 128 : ( 0.199754 0.345984 0.266292 ) 0.480123 |
| b-vector 129 : ( -0.399508 0.000000 0.266292 ) 0.480123 |
| b-vector 130 : ( -0.199754 -0.345984 0.266292 ) 0.480123 |
| b-vector 131 : ( -0.399508 -0.230656 0.147940 ) 0.484454 |
| b-vector 132 : ( 0.000000 0.461313 0.147940 ) 0.484454 |
| b-vector 133 : ( 0.399508 -0.230656 0.147940 ) 0.484454 |
| b-vector 134 : ( -0.399508 0.230656 -0.147940 ) 0.484454 |
| b-vector 135 : ( 0.000000 -0.461313 -0.147940 ) 0.484454 |
| b-vector 136 : ( 0.399508 0.230656 -0.147940 ) 0.484454 |
| b-vector 137 : ( -0.399508 0.230656 0.207116 ) 0.505674 |
| b-vector 138 : ( 0.000000 -0.461313 0.207116 ) 0.505674 |
| b-vector 139 : ( 0.399508 0.230656 0.207116 ) 0.505674 |
| b-vector 140 : ( -0.399508 -0.230656 -0.207116 ) 0.505674 |
| b-vector 141 : ( 0.000000 0.461313 -0.207116 ) 0.505674 |
| b-vector 142 : ( 0.399508 -0.230656 -0.207116 ) 0.505674 |
| b-vector 143 : ( -0.399508 0.230656 -0.236704 ) 0.518496 |
| b-vector 144 : ( 0.000000 -0.461313 -0.236704 ) 0.518496 |
| b-vector 145 : ( 0.399508 0.230656 -0.236704 ) 0.518496 |
| b-vector 146 : ( 0.399508 -0.230656 0.236704 ) 0.518496 |
| b-vector 147 : ( 0.000000 0.461313 0.236704 ) 0.518496 |
| b-vector 148 : ( -0.399508 -0.230656 0.236704 ) 0.518496 |
| b-vector 149 : ( -0.199754 -0.115328 0.473407 ) 0.526609 |
| b-vector 150 : ( 0.000000 0.230656 0.473407 ) 0.526609 |
| b-vector 151 : ( 0.199754 -0.115328 0.473407 ) 0.526609 |
| b-vector 152 : ( -0.199754 0.115328 -0.473407 ) 0.526609 |
| b-vector 153 : ( 0.000000 -0.230656 -0.473407 ) 0.526609 |
| b-vector 154 : ( 0.199754 0.115328 -0.473407 ) 0.526609 |
| b-vector 155 : ( 0.000000 0.000000 0.532583 ) 0.532583 |
| b-vector 156 : ( 0.000000 0.000000 -0.532583 ) 0.532583 |
| b-vector 157 : ( 0.199754 0.345984 0.355056 ) 0.534482 |
| b-vector 158 : ( 0.399508 0.000000 0.355056 ) 0.534482 |
| b-vector 159 : ( -0.199754 -0.345984 0.355056 ) 0.534482 |
| b-vector 160 : ( 0.199754 -0.345984 0.355056 ) 0.534482 |
| b-vector 161 : ( -0.399508 0.000000 0.355056 ) 0.534482 |
| b-vector 162 : ( -0.199754 0.345984 0.355056 ) 0.534482 |
| b-vector 163 : ( 0.199754 0.345984 -0.355056 ) 0.534482 |
| b-vector 164 : ( 0.399508 0.000000 -0.355056 ) 0.534482 |
| b-vector 165 : ( -0.199754 -0.345984 -0.355056 ) 0.534482 |
| b-vector 166 : ( 0.199754 -0.345984 -0.355056 ) 0.534482 |
| b-vector 167 : ( -0.399508 0.000000 -0.355056 ) 0.534482 |
| b-vector 168 : ( -0.199754 0.345984 -0.355056 ) 0.534482 |
| b-vector 169 : ( -0.399508 -0.230656 -0.295880 ) 0.548046 |
| b-vector 170 : ( 0.000000 0.461313 -0.295880 ) 0.548046 |
| b-vector 171 : ( 0.399508 -0.230656 -0.295880 ) 0.548046 |
| b-vector 172 : ( 0.399508 0.230656 0.295880 ) 0.548046 |
| b-vector 173 : ( 0.000000 -0.461313 0.295880 ) 0.548046 |
| b-vector 174 : ( -0.399508 0.230656 0.295880 ) 0.548046 |
| b-vector 175 : ( -0.199754 0.115328 0.502995 ) 0.553360 |
| b-vector 176 : ( 0.000000 -0.230656 0.502995 ) 0.553360 |
| b-vector 177 : ( 0.199754 0.115328 0.502995 ) 0.553360 |
| b-vector 178 : ( -0.199754 -0.115328 -0.502995 ) 0.553360 |
| b-vector 179 : ( 0.000000 0.230656 -0.502995 ) 0.553360 |
| b-vector 180 : ( 0.199754 -0.115328 -0.502995 ) 0.553360 |
| b-vector 181 : ( 0.399508 -0.230656 0.325468 ) 0.564569 |
| b-vector 182 : ( 0.000000 0.461313 0.325468 ) 0.564569 |
| b-vector 183 : ( -0.399508 -0.230656 0.325468 ) 0.564569 |
| b-vector 184 : ( 0.399508 0.230656 -0.325468 ) 0.564569 |
| b-vector 185 : ( 0.000000 -0.461313 -0.325468 ) 0.564569 |
| b-vector 186 : ( -0.399508 0.230656 -0.325468 ) 0.564569 |
| b-vector 187 : ( -0.399508 0.000000 0.443820 ) 0.597145 |
| b-vector 188 : ( -0.199754 0.345984 0.443820 ) 0.597145 |
| b-vector 189 : ( -0.199754 -0.345984 0.443820 ) 0.597145 |
| b-vector 190 : ( 0.199754 0.345984 0.443820 ) 0.597145 |
| b-vector 191 : ( 0.199754 -0.345984 0.443820 ) 0.597145 |
| b-vector 192 : ( 0.399508 0.000000 0.443820 ) 0.597145 |
| b-vector 193 : ( 0.199754 -0.345984 -0.443820 ) 0.597145 |
| b-vector 194 : ( 0.399508 0.000000 -0.443820 ) 0.597145 |
| b-vector 195 : ( -0.199754 0.345984 -0.443820 ) 0.597145 |
| b-vector 196 : ( 0.199754 0.345984 -0.443820 ) 0.597145 |
| b-vector 197 : ( -0.399508 0.000000 -0.443820 ) 0.597145 |
| b-vector 198 : ( -0.199754 -0.345984 -0.443820 ) 0.597145 |
| b-vector 199 : ( 0.399508 0.230656 0.384644 ) 0.600633 |
| b-vector 200 : ( 0.000000 -0.461313 0.384644 ) 0.600633 |
| b-vector 201 : ( -0.399508 0.230656 0.384644 ) 0.600633 |
| b-vector 202 : ( 0.399508 -0.230656 -0.384644 ) 0.600633 |
| b-vector 203 : ( 0.000000 0.461313 -0.384644 ) 0.600633 |
| b-vector 204 : ( -0.399508 -0.230656 -0.384644 ) 0.600633 |
| b-vector 205 : ( -0.199754 -0.115328 0.562171 ) 0.607650 |
| b-vector 206 : ( 0.000000 0.230656 0.562171 ) 0.607650 |
| b-vector 207 : ( 0.199754 -0.115328 0.562171 ) 0.607650 |
| b-vector 208 : ( -0.199754 0.115328 -0.562171 ) 0.607650 |
| b-vector 209 : ( 0.000000 -0.230656 -0.562171 ) 0.607650 |
| b-vector 210 : ( 0.199754 0.115328 -0.562171 ) 0.607650 |
| b-vector 211 : ( 0.399508 0.461313 -0.029588 ) 0.610976 |
| b-vector 212 : ( 0.199754 0.576641 0.029588 ) 0.610976 |
| b-vector 213 : ( 0.599263 0.115328 -0.029588 ) 0.610976 |
| b-vector 214 : ( 0.599263 -0.115328 0.029588 ) 0.610976 |
| b-vector 215 : ( -0.199754 -0.576641 -0.029588 ) 0.610976 |
| b-vector 216 : ( -0.399508 -0.461313 0.029588 ) 0.610976 |
| b-vector 217 : ( 0.199754 -0.576641 -0.029588 ) 0.610976 |
| b-vector 218 : ( 0.399508 -0.461313 0.029588 ) 0.610976 |
| b-vector 219 : ( -0.599263 0.115328 -0.029588 ) 0.610976 |
| b-vector 220 : ( -0.399508 0.461313 -0.029588 ) 0.610976 |
| b-vector 221 : ( -0.599263 -0.115328 0.029588 ) 0.610976 |
| b-vector 222 : ( -0.199754 0.576641 0.029588 ) 0.610976 |
| b-vector 223 : ( 0.399508 0.461313 0.059176 ) 0.613122 |
| b-vector 224 : ( 0.599263 0.115328 0.059176 ) 0.613122 |
| b-vector 225 : ( -0.199754 -0.576641 0.059176 ) 0.613122 |
| b-vector 226 : ( 0.199754 -0.576641 0.059176 ) 0.613122 |
| b-vector 227 : ( -0.599263 0.115328 0.059176 ) 0.613122 |
| b-vector 228 : ( -0.399508 0.461313 0.059176 ) 0.613122 |
| b-vector 229 : ( 0.399508 -0.461313 -0.059176 ) 0.613122 |
| b-vector 230 : ( 0.599263 -0.115328 -0.059176 ) 0.613122 |
| b-vector 231 : ( -0.199754 0.576641 -0.059176 ) 0.613122 |
| b-vector 232 : ( 0.199754 0.576641 -0.059176 ) 0.613122 |
| b-vector 233 : ( -0.599263 -0.115328 -0.059176 ) 0.613122 |
| b-vector 234 : ( -0.399508 -0.461313 -0.059176 ) 0.613122 |
| |
+----------------------------------------------------------------------------+
| The b-vectors are chosen automatically |
| Shell: 1 Multiplicity: 2 |
| b-vector 1 : 0.000000 0.000000 0.088764 (Ang^-1) |
| b-vector 2 : 0.000000 0.000000 -0.088764 (Ang^-1) |
| Shell: 1 w_b 63.4595861 (Ang^2) |
| B1 condition is not satisfied: Adding another shell |
| Shell: 2 Multiplicity: 2 |
| b-vector 1 : 0.000000 0.000000 0.177528 (Ang^-1) |
| b-vector 2 : 0.000000 0.000000 -0.177528 (Ang^-1) |
| This shell is linearly dependent on existing shells: Trying next shell |
| Shell: 3 Multiplicity: 6 |
| b-vector 1 : -0.199754 -0.115328 0.029588 (Ang^-1) |
| b-vector 2 : 0.000000 0.230656 0.029588 (Ang^-1) |
| b-vector 3 : 0.199754 -0.115328 0.029588 (Ang^-1) |
| b-vector 4 : 0.199754 0.115328 -0.029588 (Ang^-1) |
| b-vector 5 : -0.000000 -0.230656 -0.029588 (Ang^-1) |
| b-vector 6 : -0.199754 0.115328 -0.029588 (Ang^-1) |
| Shell: 1 w_b 61.3711228 (Ang^2) |
| Shell: 2 w_b 6.2653899 (Ang^2) |
| The following shells are used: 1, 3 |
+----------------------------------------------------------------------------+
| Shell # Nearest-Neighbours |
| ----- -------------------- |
| 1 2 |
| 3 6 |
+----------------------------------------------------------------------------+
| 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 0.088764 61.371123 |
| 2 0.000000 0.000000 -0.088764 61.371123 |
| 3 -0.199754 -0.115328 0.029588 6.265390 |
| 4 0.000000 0.230656 0.029588 6.265390 |
| 5 0.199754 -0.115328 0.029588 6.265390 |
| 6 0.199754 0.115328 -0.029588 6.265390 |
| 7 -0.000000 -0.230656 -0.029588 6.265390 |
| 8 -0.199754 0.115328 -0.029588 6.265390 |
+----------------------------------------------------------------------------+
| b_k Directions (Ang^-1) |
| ----------------------- |
| No. x y z |
| --- -------------------------------- |
| 1 0.000000 0.000000 0.088764 |
| 2 -0.199754 -0.115328 0.029588 |
| 3 0.000000 0.230656 0.029588 |
| 4 0.199754 -0.115328 0.029588 |
+----------------------------------------------------------------------------+
Time to get kmesh 0.056 (sec)
*============================================================================*
| MEMORY ESTIMATE |
| Maximum RAM allocated during each phase of the calculation |
*============================================================================*
| Disentanglement 88.24 Mb |
| Wannierise: 2.23 Mb |
| |
| N.B. by setting optimisation=0 memory usage will be reduced to: |
| Disentanglement 88.24 Mb |
| Wannierise: 1.73 Mb |
| However, this will result in more i/o and slow down the calculation |
| plot_wannier: 2.23 Mb |
*----------------------------------------------------------------------------*
Starting a new Wannier90 calculation ...
Time to write kmesh 0.072 (sec)
Exiting... bi2se3.nnkp written.