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+---------------------------------------------------+
| |
| 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] "Wannier90 as a community code: |
| new features and applications", |
| G. Pizzi et al., J. Phys. Cond. Matt. 32, |
| 165902 (2020). |
| http://doi.org/10.1088/1361-648X/ab51ff |
| |
| 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) 1996-2020 |
| The Wannier90 Developer Group and |
| individual contributors |
| |
| Release: 3.1.0 5th March 2020 |
| |
| 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 25Jul2024 at 12:38:57 |
+---------------------------------------------------+
******************************************************************************
* -> Using CODATA 2006 constant values *
* (http://physics.nist.gov/cuu/Constants/index.html) *
* -> Using Bohr value from CODATA *
******************************************************************************
Running in serial (with serial executable)
------
SYSTEM
------
Lattice Vectors (Ang)
a_1 0.000000 2.826000 2.826000
a_2 2.826000 0.000000 2.826000
a_3 2.826000 2.826000 0.000000
Unit Cell Volume: 45.13843 (Ang^3)
Reciprocal-Space Vectors (Ang^-1)
b_1 -1.111675 1.111675 1.111675
b_2 1.111675 -1.111675 1.111675
b_3 1.111675 1.111675 -1.111675
*----------------------------------------------------------------------------*
| Site Fractional Coordinate Cartesian Coordinate (Ang) |
+----------------------------------------------------------------------------+
| As 1 1.25000 0.25000 0.25000 | 1.41300 4.23900 4.23900 |
| Ga 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 |
*----------------------------------------------------------------------------*
------------
K-POINT GRID
------------
Grid size = 2 x 2 x 2 Total points = 8
*---------------------------------- MAIN ------------------------------------*
| Number of Wannier Functions : 5 |
| Number of Objective Wannier Functions : 5 |
| Number of input Bloch states : 5 |
| 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 : 5 |
| Iterations between writing output : 10 |
| Iterations between backing up to disk : 100 |
| Write r^2_nm to file : F |
| Write xyz WF centres to file : T |
| Write on-site energies <0n|H|0n> to file : F |
| Use guiding centre to control phases : F |
| Use phases for initial projections : F |
*----------------------------------------------------------------------------*
*-------------------------------- PLOTTING ----------------------------------*
| Plotting interpolated bandstructure : T |
| Number of K-path sections : 6 |
| 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: X 0.500 0.000 0.500 |
| From: X 0.500 0.000 0.500 To: U 0.625 0.250 0.625 |
| From: K 0.375 0.375 0.750 To: G 0.000 0.000 0.000 |
| From: G 0.000 0.000 0.000 To: L 0.500 0.500 0.500 |
| From: L 0.500 0.500 0.500 To: W 0.500 0.250 0.750 |
| From: W 0.500 0.250 0.750 To: X 0.500 0.000 0.500 |
*----------------------------------------------------------------------------*
Time to read parameters 0.003 (sec)
*---------------------------------- K-MESH ----------------------------------*
+----------------------------------------------------------------------------+
| Distance to Nearest-Neighbour Shells |
| ------------------------------------ |
| Shell Distance (Ang^-1) Multiplicity |
| ----- ----------------- ------------ |
| 1 0.962739 8 |
| 2 1.111675 6 |
| 3 1.572145 12 |
| 4 1.843504 24 |
| 5 1.925477 8 |
| 6 2.223349 6 |
| 7 2.422839 24 |
| 8 2.485780 24 |
| 9 2.723036 24 |
| 10 2.888216 32 |
| 11 3.144291 12 |
| 12 3.288378 48 |
| 13 3.335024 30 |
| 14 3.515424 24 |
| 15 3.644869 24 |
| 16 3.687008 24 |
| 17 3.850954 8 |
| 18 3.969473 48 |
| 19 4.008200 24 |
| 20 4.159506 48 |
| 21 4.269468 72 |
| 22 4.446699 6 |
| 23 4.549725 24 |
| 24 4.583552 48 |
| 25 4.716436 36 |
| 26 4.813693 56 |
| 27 4.845678 24 |
| 28 4.971560 24 |
| 29 5.063919 72 |
| 30 5.094333 48 |
| 31 5.214216 24 |
| 32 5.302350 48 |
| 33 5.446071 24 |
| 34 5.530512 72 |
| 35 5.558373 30 |
| 36 5.668451 72 |
+----------------------------------------------------------------------------+
| The b-vectors are chosen automatically |
| The following shells are used: 1 |
+----------------------------------------------------------------------------+
| Shell # Nearest-Neighbours |
| ----- -------------------- |
| 1 8 |
+----------------------------------------------------------------------------+
| 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 0.555837 0.555837 -0.555837 0.404589 |
| 2 0.555837 -0.555837 0.555837 0.404589 |
| 3 -0.555837 0.555837 0.555837 0.404589 |
| 4 0.555837 0.555837 0.555837 0.404589 |
| 5 -0.555837 -0.555837 0.555837 0.404589 |
| 6 -0.555837 0.555837 -0.555837 0.404589 |
| 7 0.555837 -0.555837 -0.555837 0.404589 |
| 8 -0.555837 -0.555837 -0.555837 0.404589 |
+----------------------------------------------------------------------------+
| b_k Directions (Ang^-1) |
| ----------------------- |
| No. x y z |
| --- -------------------------------- |
| 1 0.555837 0.555837 -0.555837 |
| 2 0.555837 -0.555837 0.555837 |
| 3 -0.555837 0.555837 0.555837 |
| 4 0.555837 0.555837 0.555837 |
+----------------------------------------------------------------------------+
Time to get kmesh 0.007 (sec)
*============================================================================*
| MEMORY ESTIMATE |
| Maximum RAM allocated during each phase of the calculation |
*============================================================================*
| Wannierise: 0.08 Mb |
| plot_wannier: 0.08 Mb |
*----------------------------------------------------------------------------*
Starting a new Wannier90 calculation ...
Reading overlaps from wann.mmn : Created on 25Jul2024 at 12:38:57
Reading projections from wann.amn : Created on 25Jul2024 at 12:38:56
Time to read overlaps 0.002 (sec)
Writing checkpoint file wann.chk... done
*------------------------------- WANNIERISE ---------------------------------*
+--------------------------------------------------------------------+<-- CONV
| Iter Delta Spread RMS Gradient Spread (Ang^2) Time |<-- CONV
+--------------------------------------------------------------------+<-- CONV
------------------------------------------------------------------------------
Initial State
WF centre and spread 1 ( 1.413000, -1.413000, -1.413000 ) 0.23709446
WF centre and spread 2 ( 1.413000, -1.413000, -1.413000 ) 0.23668469
WF centre and spread 3 ( 1.413000, -1.413000, -1.413000 ) 0.23668469
WF centre and spread 4 ( 1.413000, -1.413000, -1.413000 ) 0.23709446
WF centre and spread 5 ( 1.413000, -1.413000, -1.413000 ) 0.23668469
Sum of centres and spreads ( 7.065000, -7.065000, -7.065000 ) 1.18424299
0 0.118E+01 0.0000000000 1.1842429871 0.00 <-- CONV
O_D= 0.0000000 O_OD= 0.0050631 O_TOT= 1.1842430 <-- SPRD
------------------------------------------------------------------------------
Final State
WF centre and spread 1 ( 1.413000, -1.413000, -1.413000 ) 0.23709446
WF centre and spread 2 ( 1.413000, -1.413000, -1.413000 ) 0.23668469
WF centre and spread 3 ( 1.413000, -1.413000, -1.413000 ) 0.23668469
WF centre and spread 4 ( 1.413000, -1.413000, -1.413000 ) 0.23709446
WF centre and spread 5 ( 1.413000, -1.413000, -1.413000 ) 0.23668469
Sum of centres and spreads ( 7.065000, -7.065000, -7.065000 ) 1.18424299
Spreads (Ang^2) Omega I = 1.179179860
================ Omega D = 0.000000011
Omega OD = 0.005063116
Final Spread (Ang^2) Omega Total = 1.184242987
------------------------------------------------------------------------------
Wannier centres written to file wann_centres.xyz
Time for wannierise 0.000 (sec)
Writing checkpoint file wann.chk... done
*---------------------------------------------------------------------------*
| PLOTTING |
*---------------------------------------------------------------------------*
Calculating interpolated band-structure
Time to calculate interpolated band structure 0.023 (sec)
Time for plotting 0.025 (sec)
Total Execution Time 0.037 (sec)
*===========================================================================*
| TIMING INFORMATION |
*===========================================================================*
| Tag Ncalls Time (s)|
|---------------------------------------------------------------------------|
|kmesh: get : 1 0.007|
|overlap: allocate : 1 0.000|
|overlap: read : 1 0.002|
|wann: main : 1 0.000|
|plot: main : 1 0.025|
*---------------------------------------------------------------------------*
All done: wannier90 exiting
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