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wannier90.wout
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+---------------------------------------------------+
| |
| WANNIER90 |
| |
+---------------------------------------------------+
| |
| Welcome to the Maximally-Localized |
| Generalized Wannier Functions code |
| http://www.wannier.org |
| |
| Wannier90 Authors: |
| Arash A. Mostofi (Imperial College London) |
| Jonathan R. Yates (University of Oxford) |
| Young-Su Lee (KIST, S. Korea) |
| |
| Wannier90 Contributors: |
| Matthew Shelley (Imperial College London) |
| Nicolas Poilvert (MIT) |
| |
| Wannier77 Authors: |
| Nicola Marzari (University of Oxford) |
| Ivo Souza (UC Berkeley) |
| David Vanderbilt (Rutgers University) |
| |
| Please cite |
| |
| [ref] "Wannier90: A Tool for Obtaining Maximally |
| Localised Wannier Functions" |
| A. A. Mostofi, J. R. Yates, Y.-S. Lee, |
| I. Souza, D. Vanderbilt and N. Marzari |
| Comput. Phys. Commun. 178, 685 (2008) |
| |
| 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) 1996-2010 |
| A. A. Mostofi, J. R. Yates, Y.-S. Lee, |
| I. Souza, D. Vanderbilt and N. Marzari |
| |
| Release: 1.2 24th Jan 2010 |
| |
| 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 10Dec2018 at 11:14:38 |
+---------------------------------------------------+
Wannier90 is running in LIBRARY MODE
Setting up k-point neighbours...
Ignoring <num_bands> in input file
Ignoring <spinors> in input file
------
SYSTEM
------
Lattice Vectors (Ang)
a_1 4.809793 0.000000 0.000000
a_2 -2.404896 4.165405 0.000000
a_3 0.000000 0.000000 17.000000
Unit Cell Volume: 340.59051 (Ang^3)
Reciprocal-Space Vectors (Ang^-1)
b_1 1.306332 0.754211 0.000000
b_2 0.000000 1.508421 0.000000
b_3 0.000000 0.000000 0.369599
*----------------------------------------------------------------------------*
| Site Fractional Coordinate Cartesian Coordinate (Ang) |
+----------------------------------------------------------------------------+
| Sn 1 0.66667 0.33333 0.52644 | 2.40490 1.38847 8.94945 |
| Pb 1 0.33333 0.66667 0.47356 | 0.00000 2.77694 8.05055 |
*----------------------------------------------------------------------------*
------------
K-POINT GRID
------------
Grid size = 1 x 8 x 1 Total points = 8
*---------------------------------- MAIN ------------------------------------*
| Number of Wannier Functions : 8 |
| Number of input Bloch states : 8 |
| 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 : F |
*----------------------------------------------------------------------------*
*------------------------------- WANNIERISE ---------------------------------*
| Total number of iterations : 0 |
| 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 : 1 |
| Iterations between backing up to disk : 100 |
| Write r^2_nm to file : F |
| Write xyz WF centres to file : F |
| Use guiding centre to control phases : F |
*----------------------------------------------------------------------------*
Time to read parameters 0.000 (sec)
*---------------------------------- K-MESH ----------------------------------*
+----------------------------------------------------------------------------+
| Distance to Nearest-Neighbour Shells |
| ------------------------------------ |
| Shell Distance (Ang^-1) Multiplicity |
| ----- ----------------- ------------ |
| 1 0.188553 2 |
| 2 0.369599 2 |
| 3 0.377105 2 |
| 4 0.414916 4 |
| 5 0.528026 4 |
| 6 0.565658 2 |
| 7 0.675701 4 |
| 8 0.739198 2 |
| 9 0.754211 2 |
| 10 0.762867 4 |
| 11 0.829833 4 |
| 12 0.839903 4 |
+----------------------------------------------------------------------------+
| The b-vectors are set in the win file |
| The following shells are used: 1 |
+----------------------------------------------------------------------------+
| Shell # Nearest-Neighbours |
| ----- -------------------- |
| 1 2 |
+----------------------------------------------------------------------------+
| b_k Vectors (Ang^-1) and Weights (Ang^2) |
| ---------------------------------------- |
| No. b_k(x) b_k(y) b_k(z) w_b |
| --- -------------------------------- -------- |
| 1 0.000000 0.188553 0.000000 14.063867 |
| 2 0.000000 -0.188553 0.000000 14.063867 |
+----------------------------------------------------------------------------+
| b_k Directions (Ang^-1) |
| ----------------------- |
| No. x y z |
| --- -------------------------------- |
| 1 0.000000 0.188553 0.000000 |
+----------------------------------------------------------------------------+
Time to write kmesh 0.009 (sec)
Finished setting up k-point neighbours.
Returning to pw2wannier90 at 11:14:38