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quantum-espresso/KCW/examples/example06/reference/SPIN_UP/wann_block5/wann.wout

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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 5Jun2024 at 10:54:23 |
+---------------------------------------------------+
******************************************************************************
* -> 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 3.433500 1.982332 6.602333
a_2 -3.433500 1.982332 6.602333
a_3 0.000000 -3.964664 6.602333
Unit Cell Volume: 269.62625 (Ang^3)
Reciprocal-Space Vectors (Ang^-1)
b_1 0.914983 0.528265 0.317220
b_2 -0.914983 0.528265 0.317220
b_3 0.000000 -1.056531 0.317220
*----------------------------------------------------------------------------*
| Site Fractional Coordinate Cartesian Coordinate (Ang) |
+----------------------------------------------------------------------------+
| Cr 1 0.33368 0.33368 -0.66632 | 0.00000 3.96466 0.00680 |
| Cr 2 0.66632 0.66632 -0.33368 | 0.00000 3.96466 6.59553 |
| I 1 0.56994 0.92223 -0.72907 | -1.20959 5.84849 5.03824 |
| I 2 0.92223 0.27093 -0.43006 | 2.23624 4.07028 5.03824 |
| I 3 0.27093 0.56994 -0.07777 | -1.02665 1.97522 5.03824 |
| I 4 0.43006 0.07777 -0.27093 | 1.20959 2.08083 1.56409 |
| I 5 1.07777 -0.27093 -0.56994 | 4.63076 3.85905 1.56409 |
| I 6 0.72907 -0.56994 0.07777 | 4.46015 0.00712 1.56409 |
*----------------------------------------------------------------------------*
------------
K-POINT GRID
------------
Grid size = 2 x 2 x 2 Total points = 8
*---------------------------------- MAIN ------------------------------------*
| Number of Wannier Functions : 4 |
| Number of Objective Wannier Functions : 4 |
| Number of input Bloch states : 4 |
| 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 : 1000 |
| 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 : T |
| Use phases for initial projections : F |
| Iterations before starting guiding centres: 0 |
| Iterations between using guiding centres : 1 |
*----------------------------------------------------------------------------*
*-------------------------------- PLOTTING ----------------------------------*
| Plotting interpolated bandstructure : T |
| Number of K-path sections : 4 |
| 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: T 0.500 0.500 0.500 |
| From: T 0.500 0.500 0.500 To: L 0.500 0.000 0.000 |
| From: L 0.500 0.000 0.000 To: F 0.500 0.000 0.500 |
| From: F 0.500 0.000 0.500 To: G 0.000 0.000 0.000 |
*----------------------------------------------------------------------------*
Time to read parameters 0.004 (sec)
*---------------------------------- K-MESH ----------------------------------*
+----------------------------------------------------------------------------+
| Distance to Nearest-Neighbour Shells |
| ------------------------------------ |
| Shell Distance (Ang^-1) Multiplicity |
| ----- ----------------- ------------ |
| 1 0.475831 2 |
| 2 0.551563 6 |
| 3 0.616192 6 |
| 4 0.825578 6 |
| 5 0.914983 6 |
| 6 0.951661 2 |
| 7 0.952887 6 |
| 8 1.031314 12 |
| 9 1.068370 6 |
| 10 1.103126 6 |
| 11 1.229539 6 |
| 12 1.232385 6 |
| 13 1.320171 12 |
| 14 1.321055 6 |
| 15 1.374455 6 |
| 16 1.406630 12 |
| 17 1.427492 2 |
| 18 1.433206 12 |
| 19 1.532632 6 |
| 20 1.534916 12 |
| 21 1.584796 6 |
| 22 1.606979 12 |
| 23 1.651157 6 |
| 24 1.654689 12 |
| 25 1.671761 6 |
| 26 1.695561 12 |
| 27 1.784980 12 |
| 28 1.822933 6 |
| 29 1.829965 6 |
| 30 1.848577 12 |
| 31 1.887727 12 |
| 32 1.890817 12 |
| 33 1.903323 2 |
| 34 1.905775 6 |
| 35 1.911281 12 |
| 36 1.930924 12 |
+----------------------------------------------------------------------------+
| The b-vectors are chosen automatically |
| The following shells are used: 1, 2 |
+----------------------------------------------------------------------------+
| Shell # Nearest-Neighbours |
| ----- -------------------- |
| 1 2 |
| 2 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 0.475831 1.810180 |
| 2 0.000000 0.000000 -0.475831 1.810180 |
| 3 0.000000 -0.528265 0.158610 1.194468 |
| 4 -0.457491 0.264133 0.158610 1.194468 |
| 5 0.457491 0.264133 0.158610 1.194468 |
| 6 0.000000 0.528265 -0.158610 1.194468 |
| 7 0.457491 -0.264133 -0.158610 1.194468 |
| 8 -0.457491 -0.264133 -0.158610 1.194468 |
+----------------------------------------------------------------------------+
| b_k Directions (Ang^-1) |
| ----------------------- |
| No. x y z |
| --- -------------------------------- |
| 1 0.000000 0.000000 0.475831 |
| 2 0.000000 -0.528265 0.158610 |
| 3 -0.457491 0.264133 0.158610 |
| 4 0.457491 0.264133 0.158610 |
+----------------------------------------------------------------------------+
Time to get kmesh 0.010 (sec)
*============================================================================*
| MEMORY ESTIMATE |
| Maximum RAM allocated during each phase of the calculation |
*============================================================================*
| Wannierise: 0.06 Mb |
| plot_wannier: 0.06 Mb |
*----------------------------------------------------------------------------*
Starting a new Wannier90 calculation ...
Reading overlaps from wann.mmn : Created on 5Jun2024 at 10:54:22
Reading projections from wann.amn : Created on 5Jun2024 at 10:54:22
Time to read overlaps 0.001 (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 ( 0.005220, 3.937474, 0.021429 ) 4.74113556
WF centre and spread 2 ( -0.002183, 3.994944, 0.021402 ) 4.74109588
WF centre and spread 3 ( -0.005220, 3.991855, 6.580904 ) 4.74112812
WF centre and spread 4 ( 0.002183, 3.934383, 6.580931 ) 4.74108693
Sum of centres and spreads ( -0.000000, 15.858657, 13.204666 ) 18.96444648
0 0.190E+02 0.0000000000 18.9644464820 0.00 <-- CONV
O_D= 0.0190044 O_OD= 0.3621424 O_TOT= 18.9644465 <-- SPRD
------------------------------------------------------------------------------
Cycle: 1
WF centre and spread 1 ( 0.005515, 3.937160, 0.020969 ) 4.72499491
WF centre and spread 2 ( -0.002374, 3.995286, 0.020945 ) 4.72501764
WF centre and spread 3 ( -6.872515, 0.027506, -6.623303 ) 4.72498757
WF centre and spread 4 ( -6.864626, -0.030623, -6.623279 ) 4.72500879
Sum of centres and spreads (-13.734000, 7.929328,-13.204667 ) 18.90000891
1 -0.644E-01 0.7027423694 18.9000089089 0.00 <-- CONV
O_D= 0.0192882 O_OD= 0.2974210 O_TOT= 18.9000089 <-- SPRD
Delta: O_D= 0.2838136E-03 O_OD= -0.6472139E-01 O_TOT= -0.6443757E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 10
WF centre and spread 1 ( 0.005512, 3.937101, 0.020498 ) 4.72465636
WF centre and spread 2 ( -0.002390, 3.995306, 0.020477 ) 4.72475769
WF centre and spread 3 ( -6.872512, 0.027564, -6.622831 ) 4.72464906
WF centre and spread 4 ( -6.864610, -0.030644, -6.622811 ) 4.72474888
Sum of centres and spreads (-13.734000, 7.929328,-13.204667 ) 18.89881200
10 -0.478E-11 0.0000049370 18.8988119954 0.00 <-- CONV
O_D= 0.0193164 O_OD= 0.2961960 O_TOT= 18.8988120 <-- SPRD
Delta: O_D= 0.1039439E-08 O_OD= -0.1044218E-08 O_TOT= -0.4778400E-11 <-- DLTA
------------------------------------------------------------------------------
<<< Delta < 1.000E-10 over 5 iterations >>>
<<< Wannierisation convergence criteria satisfied >>>
Final State
WF centre and spread 1 ( 0.005512, 3.937101, 0.020498 ) 4.72465637
WF centre and spread 2 ( -0.002390, 3.995306, 0.020477 ) 4.72475768
WF centre and spread 3 ( -6.872512, 0.027564, -6.622831 ) 4.72464907
WF centre and spread 4 ( -6.864610, -0.030644, -6.622811 ) 4.72474887
Sum of centres and spreads (-13.734000, 7.929328,-13.204667 ) 18.89881200
Spreads (Ang^2) Omega I = 18.583299675
================ Omega D = 0.019316352
Omega OD = 0.296195968
Final Spread (Ang^2) Omega Total = 18.898811995
------------------------------------------------------------------------------
Wannier centres written to file wann_centres.xyz
Time for wannierise 0.004 (sec)
Writing checkpoint file wann.chk... done
*---------------------------------------------------------------------------*
| PLOTTING |
*---------------------------------------------------------------------------*
Calculating interpolated band-structure
Time to calculate interpolated band structure 0.026 (sec)
Time for plotting 0.030 (sec)
Total Execution Time 0.051 (sec)
*===========================================================================*
| TIMING INFORMATION |
*===========================================================================*
| Tag Ncalls Time (s)|
|---------------------------------------------------------------------------|
|kmesh: get : 1 0.010|
|overlap: allocate : 1 0.000|
|overlap: read : 1 0.001|
|wann: main : 1 0.004|
|plot: main : 1 0.030|
*---------------------------------------------------------------------------*
All done: wannier90 exiting
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