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+---------------------------------------------------+
| |
| 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 4Apr2018 at 13:09:13 |
+---------------------------------------------------+
******************************************************************************
* -> Using CODATA 2006 constant values *
* (http://physics.nist.gov/cuu/Constants/index.html) *
* -> Using Bohr value from CODATA *
******************************************************************************
------
SYSTEM
------
Lattice Vectors (Ang)
a_1 -1.613990 0.000000 1.613990
a_2 0.000000 1.613990 1.613990
a_3 -1.613990 1.613990 0.000000
Unit Cell Volume: 8.40878 (Ang^3)
Reciprocal-Space Vectors (Ang^-1)
b_1 -1.946475 -1.946475 1.946475
b_2 1.946475 1.946475 1.946475
b_3 -1.946475 1.946475 -1.946475
*----------------------------------------------------------------------------*
| Site Fractional Coordinate Cartesian Coordinate (Ang) |
+----------------------------------------------------------------------------+
| C 1 -0.25000 -0.25000 -0.25000 | 0.80700 -0.80700 -0.80700 |
| C 2 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 |
*----------------------------------------------------------------------------*
------------
K-POINT GRID
------------
Grid size = 4 x 4 x 4 Total points = 64
*---------------------------------- MAIN ------------------------------------*
| Number of 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 : 20 |
| 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 |
| Write on-site energies <0n|H|0n> to file : F |
| Use guiding centre to control phases : F |
| Use phases for initial projections : F |
*----------------------------------------------------------------------------*
Time to read parameters 0.003 (sec)
*---------------------------------- K-MESH ----------------------------------*
+----------------------------------------------------------------------------+
| Distance to Nearest-Neighbour Shells |
| ------------------------------------ |
| Shell Distance (Ang^-1) Multiplicity |
| ----- ----------------- ------------ |
| 1 0.842849 8 |
| 2 0.973238 6 |
| 3 1.376366 12 |
| 4 1.613932 24 |
| 5 1.685697 8 |
| 6 1.946475 6 |
| 7 2.121122 24 |
| 8 2.176226 24 |
| 9 2.383936 24 |
| 10 2.528546 32 |
| 11 2.752732 12 |
| 12 2.878876 48 |
+----------------------------------------------------------------------------+
| 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 -0.486619 0.486619 -0.486619 0.527876 |
| 2 0.486619 -0.486619 0.486619 0.527876 |
| 3 0.486619 0.486619 0.486619 0.527876 |
| 4 -0.486619 -0.486619 -0.486619 0.527876 |
| 5 -0.486619 -0.486619 0.486619 0.527876 |
| 6 -0.486619 0.486619 0.486619 0.527876 |
| 7 0.486619 0.486619 -0.486619 0.527876 |
| 8 0.486619 -0.486619 -0.486619 0.527876 |
+----------------------------------------------------------------------------+
| b_k Directions (Ang^-1) |
| ----------------------- |
| No. x y z |
| --- -------------------------------- |
| 1 -0.486619 0.486619 -0.486619 |
| 2 0.486619 0.486619 0.486619 |
| 3 -0.486619 -0.486619 0.486619 |
| 4 -0.486619 0.486619 0.486619 |
+----------------------------------------------------------------------------+
*============================================================================*
| MEMORY ESTIMATE |
| Maximum RAM allocated during each phase of the calculation |
*============================================================================*
| Wannierise: 0.42 Mb |
| plot_wannier: 0.42 Mb |
*----------------------------------------------------------------------------*
Starting a new Wannier90 calculation ...
Time to get kmesh 0.019 (sec)
Reading overlaps from diamond.sa.mmn : Created on 4Apr2018 at 13: 9:12
Reading projections from diamond.sa.amn : Created on 4Apr2018 at 13: 9:12
Time to read overlaps 0.007 (sec)
Writing checkpoint file diamond.sa.chk... done
*------------------------------- WANNIERISE ---------------------------------*
+--------------------------------------------------------------------+<-- CONV
| Iter Delta Spread RMS Gradient Spread (Ang^2) Time |<-- CONV
+--------------------------------------------------------------------+<-- CONV
------------------------------------------------------------------------------
Initial State
WF centre and spread 1 ( 0.000027, -0.000027, -0.000027 ) 4.43725787
WF centre and spread 2 ( -0.549747, 0.549747, -0.291910 ) 1.31867548
WF centre and spread 3 ( 0.291910, 0.549747, 0.549747 ) 1.31867547
WF centre and spread 4 ( -0.549747, -0.291910, 0.549747 ) 1.31867549
Sum of centres and spreads ( -0.807557, 0.807557, 0.807557 ) 8.39328431
0 0.839E+01 0.0000000000 8.3932843051 0.03 <-- CONV
O_D= 3.6665969 O_OD= 2.7705066 O_TOT= 8.3932843 <-- SPRD
------------------------------------------------------------------------------
Cycle: 1
WF centre and spread 1 ( 0.204771, -0.204771, -0.204771 ) 3.53852648
WF centre and spread 2 ( -0.505483, 0.505483, -0.286522 ) 1.72972542
WF centre and spread 3 ( 0.286522, 0.505483, 0.505483 ) 1.72972542
WF centre and spread 4 ( -0.505483, -0.286522, 0.505483 ) 1.72972542
Sum of centres and spreads ( -0.519673, 0.519673, 0.519673 ) 8.72770275
1 0.334E+00 1.6284301958 8.7277027483 0.03 <-- CONV
O_D= 3.0617576 O_OD= 3.7097644 O_TOT= 8.7277027 <-- SPRD
Delta: O_D= -0.6048393E+00 O_OD= 0.9392578E+00 O_TOT= 0.3344184E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 2
WF centre and spread 1 ( 0.125268, -0.125268, -0.125268 ) 2.97793820
WF centre and spread 2 ( -0.511701, 0.511701, -0.286682 ) 1.69392132
WF centre and spread 3 ( 0.286682, 0.511701, 0.511701 ) 1.69392132
WF centre and spread 4 ( -0.511701, -0.286682, 0.511701 ) 1.69392130
Sum of centres and spreads ( -0.611452, 0.611452, 0.611452 ) 8.05970214
2 -0.668E+00 3.5979292733 8.0597021373 0.04 <-- CONV
O_D= 2.4134866 O_OD= 3.6900347 O_TOT= 8.0597021 <-- SPRD
Delta: O_D= -0.6482709E+00 O_OD= -0.1972967E-01 O_TOT= -0.6680006E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 3
WF centre and spread 1 ( 0.058824, -0.058824, -0.058824 ) 1.86261972
WF centre and spread 2 ( -0.551526, 0.551526, -0.299851 ) 1.64892917
WF centre and spread 3 ( 0.299851, 0.551526, 0.551526 ) 1.64892917
WF centre and spread 4 ( -0.551526, -0.299851, 0.551526 ) 1.64892916
Sum of centres and spreads ( -0.744378, 0.744378, 0.744378 ) 6.80940722
3 -0.125E+01 1.6002325940 6.8094072210 0.04 <-- CONV
O_D= 1.3661405 O_OD= 3.4870859 O_TOT= 6.8094072 <-- SPRD
Delta: O_D= -0.1047346E+01 O_OD= -0.2029488E+00 O_TOT= -0.1250295E+01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 4
WF centre and spread 1 ( 0.063939, -0.063939, -0.063939 ) 1.74756824
WF centre and spread 2 ( -0.543452, 0.543452, -0.275798 ) 1.49135279
WF centre and spread 3 ( 0.275798, 0.543452, 0.543452 ) 1.49135280
WF centre and spread 4 ( -0.543452, -0.275798, 0.543452 ) 1.49135278
Sum of centres and spreads ( -0.747167, 0.747167, 0.747167 ) 6.22162662
4 -0.588E+00 0.7356446104 6.2216266170 0.04 <-- CONV
O_D= 1.0871024 O_OD= 3.1783434 O_TOT= 6.2216266 <-- SPRD
Delta: O_D= -0.2790381E+00 O_OD= -0.3087425E+00 O_TOT= -0.5877806E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 5
WF centre and spread 1 ( 0.085389, -0.085389, -0.085389 ) 1.87128276
WF centre and spread 2 ( -0.520705, 0.520705, -0.269035 ) 1.34014245
WF centre and spread 3 ( 0.269035, 0.520705, 0.520705 ) 1.34014245
WF centre and spread 4 ( -0.520705, -0.269035, 0.520705 ) 1.34014246
Sum of centres and spreads ( -0.686986, 0.686986, 0.686986 ) 5.89171012
5 -0.330E+00 0.4296324370 5.8917101189 0.04 <-- CONV
O_D= 0.9390907 O_OD= 2.9964386 O_TOT= 5.8917101 <-- SPRD
Delta: O_D= -0.1480116E+00 O_OD= -0.1819049E+00 O_TOT= -0.3299165E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 6
WF centre and spread 1 ( 0.130287, -0.130287, -0.130287 ) 1.83711150
WF centre and spread 2 ( -0.496854, 0.496854, -0.273601 ) 1.31405587
WF centre and spread 3 ( 0.273601, 0.496854, 0.496854 ) 1.31405587
WF centre and spread 4 ( -0.496854, -0.273601, 0.496854 ) 1.31405586
Sum of centres and spreads ( -0.589820, 0.589820, 0.589820 ) 5.77927910
6 -0.112E+00 0.3604439505 5.7792791033 0.05 <-- CONV
O_D= 0.8891853 O_OD= 2.9339131 O_TOT= 5.7792791 <-- SPRD
Delta: O_D= -0.4990548E-01 O_OD= -0.6252553E-01 O_TOT= -0.1124310E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 7
WF centre and spread 1 ( 0.162544, -0.162544, -0.162544 ) 1.85330454
WF centre and spread 2 ( -0.475648, 0.475648, -0.273418 ) 1.27346604
WF centre and spread 3 ( 0.273418, 0.475648, 0.475648 ) 1.27346603
WF centre and spread 4 ( -0.475648, -0.273418, 0.475648 ) 1.27346605
Sum of centres and spreads ( -0.515334, 0.515334, 0.515334 ) 5.67370266
7 -0.106E+00 0.4634553041 5.6737026622 0.05 <-- CONV
O_D= 0.8373407 O_OD= 2.8801812 O_TOT= 5.6737027 <-- SPRD
Delta: O_D= -0.5184457E-01 O_OD= -0.5373187E-01 O_TOT= -0.1055764E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 8
WF centre and spread 1 ( 0.136896, -0.136896, -0.136896 ) 1.71875238
WF centre and spread 2 ( -0.482512, 0.482512, -0.267594 ) 1.24218759
WF centre and spread 3 ( 0.267594, 0.482512, 0.482512 ) 1.24218759
WF centre and spread 4 ( -0.482512, -0.267594, 0.482512 ) 1.24218758
Sum of centres and spreads ( -0.560534, 0.560534, 0.560534 ) 5.44531513
8 -0.228E+00 0.5491279535 5.4453151305 0.05 <-- CONV
O_D= 0.6957122 O_OD= 2.7934222 O_TOT= 5.4453151 <-- SPRD
Delta: O_D= -0.1416285E+00 O_OD= -0.8675903E-01 O_TOT= -0.2283875E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 9
WF centre and spread 1 ( 0.173766, -0.173766, -0.173766 ) 1.50121927
WF centre and spread 2 ( -0.473608, 0.473608, -0.286345 ) 1.24033583
WF centre and spread 3 ( 0.286345, 0.473608, 0.473608 ) 1.24033583
WF centre and spread 4 ( -0.473608, -0.286345, 0.473608 ) 1.24033581
Sum of centres and spreads ( -0.487104, 0.487104, 0.487104 ) 5.22222674
9 -0.223E+00 0.3175369883 5.2222267438 0.05 <-- CONV
O_D= 0.5793292 O_OD= 2.6867167 O_TOT= 5.2222267 <-- SPRD
Delta: O_D= -0.1163830E+00 O_OD= -0.1067054E+00 O_TOT= -0.2230884E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 10
WF centre and spread 1 ( 0.306890, -0.306890, -0.306890 ) 1.48423957
WF centre and spread 2 ( -0.432484, 0.432484, -0.340683 ) 1.19338261
WF centre and spread 3 ( 0.340683, 0.432484, 0.432484 ) 1.19338261
WF centre and spread 4 ( -0.432484, -0.340683, 0.432484 ) 1.19338261
Sum of centres and spreads ( -0.217393, 0.217393, 0.217393 ) 5.06438740
10 -0.158E+00 0.2586814386 5.0643873998 0.06 <-- CONV
O_D= 0.5177640 O_OD= 2.5904427 O_TOT= 5.0643874 <-- SPRD
Delta: O_D= -0.6156527E-01 O_OD= -0.9627407E-01 O_TOT= -0.1578393E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 11
WF centre and spread 1 ( 0.285456, -0.285456, -0.285456 ) 1.24761006
WF centre and spread 2 ( -0.439794, 0.439794, -0.340167 ) 1.17183857
WF centre and spread 3 ( 0.340167, 0.439794, 0.439794 ) 1.17183858
WF centre and spread 4 ( -0.439794, -0.340167, 0.439794 ) 1.17183854
Sum of centres and spreads ( -0.253965, 0.253965, 0.253965 ) 4.76312575
11 -0.301E+00 0.5254724584 4.7631257481 0.06 <-- CONV
O_D= 0.3013714 O_OD= 2.5055735 O_TOT= 4.7631257 <-- SPRD
Delta: O_D= -0.2163925E+00 O_OD= -0.8486913E-01 O_TOT= -0.3012617E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 12
WF centre and spread 1 ( 0.313069, -0.313069, -0.313069 ) 1.21013168
WF centre and spread 2 ( -0.428441, 0.428441, -0.342864 ) 1.14377464
WF centre and spread 3 ( 0.342864, 0.428441, 0.428441 ) 1.14377459
WF centre and spread 4 ( -0.428441, -0.342864, 0.428441 ) 1.14377476
Sum of centres and spreads ( -0.200949, 0.200949, 0.200949 ) 4.64145566
12 -0.122E+00 0.2526653626 4.6414556590 0.06 <-- CONV
O_D= 0.2929037 O_OD= 2.3923712 O_TOT= 4.6414557 <-- SPRD
Delta: O_D= -0.8467734E-02 O_OD= -0.1132024E+00 O_TOT= -0.1216701E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 13
WF centre and spread 1 ( 0.334945, -0.334945, -0.334945 ) 1.25302715
WF centre and spread 2 ( -0.430096, 0.430096, -0.350949 ) 1.10595253
WF centre and spread 3 ( 0.350949, 0.430096, 0.430096 ) 1.10595252
WF centre and spread 4 ( -0.430096, -0.350949, 0.430096 ) 1.10595253
Sum of centres and spreads ( -0.174298, 0.174298, 0.174298 ) 4.57088473
13 -0.706E-01 0.2178608261 4.5708847264 0.06 <-- CONV
O_D= 0.2388816 O_OD= 2.3758223 O_TOT= 4.5708847 <-- SPRD
Delta: O_D= -0.5402206E-01 O_OD= -0.1654887E-01 O_TOT= -0.7057093E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 14
WF centre and spread 1 ( 0.376035, -0.376035, -0.376035 ) 1.24459722
WF centre and spread 2 ( -0.415792, 0.415792, -0.377852 ) 1.08127085
WF centre and spread 3 ( 0.377852, 0.415792, 0.415792 ) 1.08127083
WF centre and spread 4 ( -0.415792, -0.377852, 0.415792 ) 1.08127089
Sum of centres and spreads ( -0.077697, 0.077697, 0.077697 ) 4.48840979
14 -0.825E-01 0.1635707296 4.4884097904 0.06 <-- CONV
O_D= 0.1917575 O_OD= 2.3404715 O_TOT= 4.4884098 <-- SPRD
Delta: O_D= -0.4712416E-01 O_OD= -0.3535077E-01 O_TOT= -0.8247494E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 15
WF centre and spread 1 ( 0.405496, -0.405496, -0.405496 ) 1.24436999
WF centre and spread 2 ( -0.410944, 0.410944, -0.389076 ) 1.06502601
WF centre and spread 3 ( 0.389076, 0.410944, 0.410944 ) 1.06502598
WF centre and spread 4 ( -0.410944, -0.389076, 0.410944 ) 1.06502608
Sum of centres and spreads ( -0.027316, 0.027316, 0.027316 ) 4.43944806
15 -0.490E-01 0.2125876456 4.4394480623 0.07 <-- CONV
O_D= 0.1918637 O_OD= 2.2914036 O_TOT= 4.4394481 <-- SPRD
Delta: O_D= 0.1061779E-03 O_OD= -0.4906791E-01 O_TOT= -0.4896173E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 16
WF centre and spread 1 ( 0.411086, -0.411086, -0.411086 ) 1.21833696
WF centre and spread 2 ( -0.414395, 0.414395, -0.390957 ) 1.06559117
WF centre and spread 3 ( 0.390957, 0.414395, 0.414395 ) 1.06559110
WF centre and spread 4 ( -0.414395, -0.390957, 0.414395 ) 1.06559118
Sum of centres and spreads ( -0.026746, 0.026746, 0.026746 ) 4.41511042
16 -0.243E-01 0.1345396535 4.4151104156 0.07 <-- CONV
O_D= 0.1824862 O_OD= 2.2764434 O_TOT= 4.4151104 <-- SPRD
Delta: O_D= -0.9377477E-02 O_OD= -0.1496017E-01 O_TOT= -0.2433765E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 17
WF centre and spread 1 ( 0.412512, -0.412511, -0.412512 ) 1.22174254
WF centre and spread 2 ( -0.405708, 0.405708, -0.395452 ) 1.05941842
WF centre and spread 3 ( 0.395452, 0.405708, 0.405708 ) 1.05941683
WF centre and spread 4 ( -0.405708, -0.395452, 0.405708 ) 1.05941278
Sum of centres and spreads ( -0.003452, 0.003452, 0.003452 ) 4.39999058
17 -0.151E-01 0.1429169251 4.3999905829 0.07 <-- CONV
O_D= 0.1698923 O_OD= 2.2739175 O_TOT= 4.3999906 <-- SPRD
Delta: O_D= -0.1259386E-01 O_OD= -0.2525972E-02 O_TOT= -0.1511983E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 18
WF centre and spread 1 ( 0.410959, -0.410959, -0.410959 ) 1.20464881
WF centre and spread 2 ( -0.406461, 0.406467, -0.396806 ) 1.06311932
WF centre and spread 3 ( 0.396808, 0.406468, 0.406460 ) 1.06293619
WF centre and spread 4 ( -0.406465, -0.396815, 0.406463 ) 1.06245890
Sum of centres and spreads ( -0.005159, 0.005160, 0.005158 ) 4.39316323
18 -0.683E-02 0.0894676660 4.3931632255 0.07 <-- CONV
O_D= 0.1616994 O_OD= 2.2752831 O_TOT= 4.3931632 <-- SPRD
Delta: O_D= -0.8192958E-02 O_OD= 0.1365601E-02 O_TOT= -0.6827357E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 19
WF centre and spread 1 ( 0.410961, -0.410965, -0.410959 ) 1.20380088
WF centre and spread 2 ( -0.406752, 0.406754, -0.396628 ) 1.06143173
WF centre and spread 3 ( 0.396628, 0.406754, 0.406752 ) 1.06143677
WF centre and spread 4 ( -0.406753, -0.396627, 0.406752 ) 1.06145074
Sum of centres and spreads ( -0.005917, 0.005916, 0.005917 ) 4.38812012
19 -0.504E-02 0.2489935220 4.3881201179 0.08 <-- CONV
O_D= 0.1566784 O_OD= 2.2752609 O_TOT= 4.3881201 <-- SPRD
Delta: O_D= -0.5020956E-02 O_OD= -0.2215130E-04 O_TOT= -0.5043108E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 20
WF centre and spread 1 ( 0.411245, -0.411255, -0.411241 ) 1.18781228
WF centre and spread 2 ( -0.411129, 0.411130, -0.393627 ) 1.06511399
WF centre and spread 3 ( 0.393625, 0.411133, 0.411132 ) 1.06513174
WF centre and spread 4 ( -0.411141, -0.393619, 0.411141 ) 1.06518839
Sum of centres and spreads ( -0.017400, 0.017388, 0.017404 ) 4.38324640
20 -0.487E-02 0.0635725495 4.3832463969 0.08 <-- CONV
O_D= 0.1521246 O_OD= 2.2749410 O_TOT= 4.3832464 <-- SPRD
Delta: O_D= -0.4553768E-02 O_OD= -0.3199534E-03 O_TOT= -0.4873721E-02 <-- DLTA
------------------------------------------------------------------------------
Final State
WF centre and spread 1 ( 0.411245, -0.411255, -0.411241 ) 1.18781228
WF centre and spread 2 ( -0.411129, 0.411130, -0.393627 ) 1.06511399
WF centre and spread 3 ( 0.393625, 0.411133, 0.411132 ) 1.06513174
WF centre and spread 4 ( -0.411141, -0.393619, 0.411141 ) 1.06518839
Sum of centres and spreads ( -0.017400, 0.017388, 0.017404 ) 4.38324640
Spreads (Ang^2) Omega I = 1.956180787
================ Omega D = 0.152124643
Omega OD = 2.274940966
Final Spread (Ang^2) Omega Total = 4.383246397
------------------------------------------------------------------------------
Time for wannierise 0.048 (sec)
Writing checkpoint file diamond.sa.chk... done
Total Execution Time 0.078 (sec)
*===========================================================================*
| TIMING INFORMATION |
*===========================================================================*
| Tag Ncalls Time (s)|
|---------------------------------------------------------------------------|
|kmesh: get : 1 0.019|
|overlap: read : 1 0.007|
|wann: main : 1 0.048|
*---------------------------------------------------------------------------*
All done: wannier90 exiting
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