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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 10:53:45 |
+---------------------------------------------------+
******************************************************************************
* -> 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 : 6 |
| Number of Objective Wannier Functions : 6 |
| Number of input Bloch states : 6 |
| 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 0.003 (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 0.007 (sec)
*============================================================================*
| MEMORY ESTIMATE |
| Maximum RAM allocated during each phase of the calculation |
*============================================================================*
| Wannierise: 0.11 Mb |
| plot_wannier: 0.11 Mb |
*----------------------------------------------------------------------------*
Starting a new Wannier90 calculation ...
Reading overlaps from wann.mmn : Created on 5Jun2024 at 10:53:45
Reading projections from wann.amn : Created on 5Jun2024 at 10:53:44
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 ( -0.000000, 3.964664, 0.006796 ) 0.29823008
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767501
WF centre and spread 3 ( 0.000001, 3.964790, 0.006801 ) 0.29767501
WF centre and spread 4 ( -0.000000, 3.964664, 6.595538 ) 0.29823009
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767503
WF centre and spread 6 ( -0.000001, 3.964539, 6.595532 ) 0.29767503
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78716026
0 0.179E+01 0.0000000000 1.7871602558 0.00 <-- CONV
O_D= 0.0000000 O_OD= 0.0017137 O_TOT= 1.7871603 <-- SPRD
------------------------------------------------------------------------------
Cycle: 1
WF centre and spread 1 ( -0.000000, 3.964664, 0.006796 ) 0.29823008
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767502
WF centre and spread 3 ( 0.000001, 3.964790, 0.006801 ) 0.29767501
WF centre and spread 4 ( -0.000000, 3.964664, 6.595538 ) 0.29823008
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767503
WF centre and spread 6 ( -0.000001, 3.964539, 6.595532 ) 0.29767503
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78716024
1 -0.121E-07 0.0003161000 1.7871602438 0.00 <-- CONV
O_D= 0.0000000 O_OD= 0.0017137 O_TOT= 1.7871602 <-- SPRD
Delta: O_D= -0.4477846E-14 O_OD= -0.1205193E-07 O_TOT= -0.1205193E-07 <-- DLTA
------------------------------------------------------------------------------
Cycle: 10
WF centre and spread 1 ( -0.000000, 3.964664, 0.006796 ) 0.29823009
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767502
WF centre and spread 3 ( 0.000001, 3.964790, 0.006801 ) 0.29767392
WF centre and spread 4 ( -0.000000, 3.964664, 6.595538 ) 0.29823009
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767503
WF centre and spread 6 ( -0.000001, 3.964539, 6.595532 ) 0.29767393
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78715808
10 -0.916E-07 0.0009920891 1.7871580765 0.00 <-- CONV
O_D= 0.0000000 O_OD= 0.0017115 O_TOT= 1.7871581 <-- SPRD
Delta: O_D= 0.7580214E-11 O_OD= -0.9161820E-07 O_TOT= -0.9161062E-07 <-- DLTA
------------------------------------------------------------------------------
Cycle: 20
WF centre and spread 1 ( 0.000000, 3.964664, 0.006796 ) 0.29823008
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767502
WF centre and spread 3 ( 0.000001, 3.964790, 0.006801 ) 0.29767349
WF centre and spread 4 ( -0.000000, 3.964664, 6.595538 ) 0.29823009
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767504
WF centre and spread 6 ( -0.000001, 3.964539, 6.595532 ) 0.29767351
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78715723
20 -0.225E-07 0.0003305973 1.7871572276 0.01 <-- CONV
O_D= 0.0000000 O_OD= 0.0017106 O_TOT= 1.7871572 <-- SPRD
Delta: O_D= 0.7034332E-09 O_OD= -0.2324832E-07 O_TOT= -0.2254488E-07 <-- DLTA
------------------------------------------------------------------------------
Cycle: 30
WF centre and spread 1 ( 0.000000, 3.964664, 0.006796 ) 0.29823008
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767502
WF centre and spread 3 ( 0.000001, 3.964790, 0.006801 ) 0.29767291
WF centre and spread 4 ( -0.000000, 3.964664, 6.595538 ) 0.29823009
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767503
WF centre and spread 6 ( -0.000001, 3.964539, 6.595532 ) 0.29767293
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78715606
30 -0.238E-06 0.0017753895 1.7871560620 0.01 <-- CONV
O_D= 0.0000000 O_OD= 0.0017095 O_TOT= 1.7871561 <-- SPRD
Delta: O_D= -0.5210193E-08 O_OD= -0.2328022E-06 O_TOT= -0.2380124E-06 <-- DLTA
------------------------------------------------------------------------------
Cycle: 40
WF centre and spread 1 ( 0.000000, 3.964664, 0.006796 ) 0.29823009
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767502
WF centre and spread 3 ( 0.000001, 3.964790, 0.006801 ) 0.29767256
WF centre and spread 4 ( -0.000000, 3.964664, 6.595538 ) 0.29823009
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767503
WF centre and spread 6 ( -0.000001, 3.964539, 6.595532 ) 0.29767258
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78715536
40 -0.171E-07 0.0003292550 1.7871553579 0.01 <-- CONV
O_D= 0.0000000 O_OD= 0.0017088 O_TOT= 1.7871554 <-- SPRD
Delta: O_D= -0.8159330E-09 O_OD= -0.1626282E-07 O_TOT= -0.1707875E-07 <-- DLTA
------------------------------------------------------------------------------
Cycle: 50
WF centre and spread 1 ( 0.000000, 3.964664, 0.006796 ) 0.29823072
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767739
WF centre and spread 3 ( 0.000001, 3.964790, 0.006801 ) 0.29766330
WF centre and spread 4 ( -0.000000, 3.964664, 6.595538 ) 0.29823072
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767741
WF centre and spread 6 ( -0.000001, 3.964539, 6.595532 ) 0.29766331
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78714285
50 -0.118E-04 0.0006322861 1.7871428458 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.0016963 O_TOT= 1.7871428 <-- SPRD
Delta: O_D= 0.1629548E-09 O_OD= -0.1180162E-04 O_TOT= -0.1180146E-04 <-- DLTA
------------------------------------------------------------------------------
Cycle: 60
WF centre and spread 1 ( 0.000000, 3.964664, 0.006796 ) 0.29823030
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767501
WF centre and spread 3 ( 0.000001, 3.964790, 0.006801 ) 0.29766069
WF centre and spread 4 ( -0.000000, 3.964664, 6.595538 ) 0.29823030
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767503
WF centre and spread 6 ( -0.000001, 3.964539, 6.595532 ) 0.29766071
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78713204
60 -0.424E-07 0.0005922633 1.7871320416 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.0016855 O_TOT= 1.7871320 <-- SPRD
Delta: O_D= 0.5409311E-09 O_OD= -0.4297324E-07 O_TOT= -0.4243231E-07 <-- DLTA
------------------------------------------------------------------------------
Cycle: 70
WF centre and spread 1 ( 0.000000, 3.964664, 0.006796 ) 0.29823030
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767501
WF centre and spread 3 ( 0.000001, 3.964790, 0.006801 ) 0.29766047
WF centre and spread 4 ( -0.000000, 3.964664, 6.595538 ) 0.29823031
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767503
WF centre and spread 6 ( -0.000001, 3.964539, 6.595532 ) 0.29766049
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78713161
70 -0.154E-07 0.0002728374 1.7871316123 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.0016850 O_TOT= 1.7871316 <-- SPRD
Delta: O_D= 0.1793391E-08 O_OD= -0.1718122E-07 O_TOT= -0.1538783E-07 <-- DLTA
------------------------------------------------------------------------------
Cycle: 80
WF centre and spread 1 ( 0.000000, 3.964664, 0.006796 ) 0.29823031
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767501
WF centre and spread 3 ( 0.000001, 3.964790, 0.006801 ) 0.29766014
WF centre and spread 4 ( -0.000000, 3.964664, 6.595538 ) 0.29823032
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767503
WF centre and spread 6 ( -0.000001, 3.964539, 6.595532 ) 0.29766015
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78713097
80 -0.125E-06 0.0012224755 1.7871309652 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.0016844 O_TOT= 1.7871310 <-- SPRD
Delta: O_D= -0.1631696E-08 O_OD= -0.1235128E-06 O_TOT= -0.1251445E-06 <-- DLTA
------------------------------------------------------------------------------
Cycle: 90
WF centre and spread 1 ( 0.000000, 3.964664, 0.006796 ) 0.29823032
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767501
WF centre and spread 3 ( 0.000001, 3.964790, 0.006801 ) 0.29765992
WF centre and spread 4 ( -0.000000, 3.964664, 6.595538 ) 0.29823033
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767503
WF centre and spread 6 ( -0.000001, 3.964539, 6.595532 ) 0.29765993
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78713054
90 -0.144E-07 0.0002707352 1.7871305431 0.05 <-- CONV
O_D= 0.0000000 O_OD= 0.0016840 O_TOT= 1.7871305 <-- SPRD
Delta: O_D= -0.3737677E-09 O_OD= -0.1405855E-07 O_TOT= -0.1443232E-07 <-- DLTA
------------------------------------------------------------------------------
Cycle: 100
WF centre and spread 1 ( 0.000000, 3.964664, 0.006796 ) 0.29823033
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767501
WF centre and spread 3 ( 0.000001, 3.964790, 0.006801 ) 0.29765967
WF centre and spread 4 ( -0.000000, 3.964664, 6.595538 ) 0.29823034
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767503
WF centre and spread 6 ( -0.000001, 3.964539, 6.595532 ) 0.29765969
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78713007
100 -0.412E-07 0.0005818023 1.7871300707 0.06 <-- CONV
O_D= 0.0000000 O_OD= 0.0016835 O_TOT= 1.7871301 <-- SPRD
Delta: O_D= 0.5387665E-09 O_OD= -0.4176231E-07 O_TOT= -0.4122355E-07 <-- DLTA
------------------------------------------------------------------------------
Writing checkpoint file wann.chk... done
Cycle: 110
WF centre and spread 1 ( 0.000000, 3.964664, 0.006796 ) 0.29823034
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767501
WF centre and spread 3 ( 0.000001, 3.964790, 0.006801 ) 0.29765946
WF centre and spread 4 ( -0.000000, 3.964664, 6.595538 ) 0.29823034
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767503
WF centre and spread 6 ( -0.000001, 3.964539, 6.595532 ) 0.29765947
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78712966
110 -0.151E-07 0.0002686319 1.7871296543 0.07 <-- CONV
O_D= 0.0000000 O_OD= 0.0016831 O_TOT= 1.7871297 <-- SPRD
Delta: O_D= 0.1772356E-08 O_OD= -0.1682413E-07 O_TOT= -0.1505178E-07 <-- DLTA
------------------------------------------------------------------------------
Cycle: 120
WF centre and spread 1 ( 0.000000, 3.964664, 0.006796 ) 0.29823035
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767501
WF centre and spread 3 ( 0.000001, 3.964790, 0.006801 ) 0.29765913
WF centre and spread 4 ( -0.000000, 3.964664, 6.595538 ) 0.29823036
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767503
WF centre and spread 6 ( -0.000001, 3.964539, 6.595532 ) 0.29765915
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78712903
120 -0.121E-06 0.0012020326 1.7871290269 0.07 <-- CONV
O_D= 0.0000000 O_OD= 0.0016824 O_TOT= 1.7871290 <-- SPRD
Delta: O_D= -0.1536319E-08 O_OD= -0.1198061E-06 O_TOT= -0.1213425E-06 <-- DLTA
------------------------------------------------------------------------------
Cycle: 130
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823217
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767501
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763802
WF centre and spread 4 ( -0.000000, 3.964664, 6.595538 ) 0.29823217
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763804
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78709043
130 -0.161E-07 0.0004470248 1.7870904277 0.08 <-- CONV
O_D= 0.0000000 O_OD= 0.0016438 O_TOT= 1.7870904 <-- SPRD
Delta: O_D= -0.6889176E-09 O_OD= -0.1536786E-07 O_TOT= -0.1605678E-07 <-- DLTA
------------------------------------------------------------------------------
Cycle: 140
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823218
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767501
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763793
WF centre and spread 4 ( -0.000000, 3.964664, 6.595538 ) 0.29823219
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763795
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78709028
140 -0.811E-08 0.0001651193 1.7870902827 0.08 <-- CONV
O_D= 0.0000000 O_OD= 0.0016437 O_TOT= 1.7870903 <-- SPRD
Delta: O_D= -0.4597817E-10 O_OD= -0.8068667E-08 O_TOT= -0.8114645E-08 <-- DLTA
------------------------------------------------------------------------------
Cycle: 150
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823220
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767501
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763781
WF centre and spread 4 ( -0.000000, 3.964664, 6.595538 ) 0.29823221
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763783
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78709008
150 -0.368E-07 0.0005694571 1.7870900779 0.08 <-- CONV
O_D= 0.0000000 O_OD= 0.0016435 O_TOT= 1.7870901 <-- SPRD
Delta: O_D= 0.2981249E-09 O_OD= -0.3714753E-07 O_TOT= -0.3684940E-07 <-- DLTA
------------------------------------------------------------------------------
Cycle: 160
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823222
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763773
WF centre and spread 4 ( -0.000000, 3.964664, 6.595538 ) 0.29823222
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763775
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708994
160 -0.405E-08 0.0001695897 1.7870899368 0.09 <-- CONV
O_D= 0.0000000 O_OD= 0.0016434 O_TOT= 1.7870899 <-- SPRD
Delta: O_D= -0.1410777E-10 O_OD= -0.4034991E-08 O_TOT= -0.4049099E-08 <-- DLTA
------------------------------------------------------------------------------
Cycle: 170
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823223
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763764
WF centre and spread 4 ( -0.000000, 3.964664, 6.595538 ) 0.29823224
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763765
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708978
170 -0.156E-07 0.0004248694 1.7870897774 0.09 <-- CONV
O_D= 0.0000000 O_OD= 0.0016432 O_TOT= 1.7870898 <-- SPRD
Delta: O_D= -0.1705208E-09 O_OD= -0.1544671E-07 O_TOT= -0.1561723E-07 <-- DLTA
------------------------------------------------------------------------------
Cycle: 180
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823225
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767501
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763755
WF centre and spread 4 ( -0.000000, 3.964664, 6.595538 ) 0.29823225
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763757
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708964
180 -0.781E-08 0.0001684129 1.7870896383 0.09 <-- CONV
O_D= 0.0000000 O_OD= 0.0016431 O_TOT= 1.7870896 <-- SPRD
Delta: O_D= 0.6622523E-10 O_OD= -0.7876269E-08 O_TOT= -0.7810043E-08 <-- DLTA
------------------------------------------------------------------------------
Cycle: 190
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823226
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767501
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763743
WF centre and spread 4 ( -0.000000, 3.964664, 6.595538 ) 0.29823227
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763745
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708944
190 -0.358E-07 0.0005602565 1.7870894402 0.10 <-- CONV
O_D= 0.0000000 O_OD= 0.0016429 O_TOT= 1.7870894 <-- SPRD
Delta: O_D= 0.3099156E-09 O_OD= -0.3610008E-07 O_TOT= -0.3579016E-07 <-- DLTA
------------------------------------------------------------------------------
Cycle: 200
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823228
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763735
WF centre and spread 4 ( -0.000000, 3.964664, 6.595538 ) 0.29823228
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763737
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708930
200 -0.394E-08 0.0001671668 1.7870893032 0.10 <-- CONV
O_D= 0.0000000 O_OD= 0.0016427 O_TOT= 1.7870893 <-- SPRD
Delta: O_D= -0.1214515E-10 O_OD= -0.3927969E-08 O_TOT= -0.3940114E-08 <-- DLTA
------------------------------------------------------------------------------
Writing checkpoint file wann.chk... done
Cycle: 210
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823229
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763726
WF centre and spread 4 ( -0.000000, 3.964664, 6.595538 ) 0.29823230
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763728
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708915
210 -0.152E-07 0.0004188106 1.7870891483 0.10 <-- CONV
O_D= 0.0000000 O_OD= 0.0016426 O_TOT= 1.7870891 <-- SPRD
Delta: O_D= -0.1662307E-09 O_OD= -0.1500612E-07 O_TOT= -0.1517235E-07 <-- DLTA
------------------------------------------------------------------------------
Cycle: 220
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823231
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767501
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763718
WF centre and spread 4 ( -0.000000, 3.964664, 6.595538 ) 0.29823231
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763719
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708901
220 -0.760E-08 0.0001661122 1.7870890131 0.11 <-- CONV
O_D= 0.0000000 O_OD= 0.0016424 O_TOT= 1.7870890 <-- SPRD
Delta: O_D= 0.6345532E-10 O_OD= -0.7663157E-08 O_TOT= -0.7599702E-08 <-- DLTA
------------------------------------------------------------------------------
Cycle: 230
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823233
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767501
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763706
WF centre and spread 4 ( -0.000000, 3.964664, 6.595538 ) 0.29823233
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763708
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708882
230 -0.348E-07 0.0005524768 1.7870888206 0.11 <-- CONV
O_D= 0.0000000 O_OD= 0.0016422 O_TOT= 1.7870888 <-- SPRD
Delta: O_D= 0.3002042E-09 O_OD= -0.3507463E-07 O_TOT= -0.3477442E-07 <-- DLTA
------------------------------------------------------------------------------
Cycle: 240
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823234
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763698
WF centre and spread 4 ( -0.000000, 3.964664, 6.595538 ) 0.29823234
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763700
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708869
240 -0.383E-08 0.0001649088 1.7870886874 0.11 <-- CONV
O_D= 0.0000000 O_OD= 0.0016421 O_TOT= 1.7870887 <-- SPRD
Delta: O_D= -0.1334833E-10 O_OD= -0.3817131E-08 O_TOT= -0.3830479E-08 <-- DLTA
------------------------------------------------------------------------------
Cycle: 250
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823235
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763689
WF centre and spread 4 ( -0.000000, 3.964664, 6.595538 ) 0.29823236
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763691
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708854
250 -0.147E-07 0.0004130173 1.7870885369 0.12 <-- CONV
O_D= 0.0000000 O_OD= 0.0016420 O_TOT= 1.7870885 <-- SPRD
Delta: O_D= -0.1636617E-09 O_OD= -0.1457956E-07 O_TOT= -0.1474322E-07 <-- DLTA
------------------------------------------------------------------------------
Cycle: 260
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823237
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767501
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763681
WF centre and spread 4 ( -0.000000, 3.964664, 6.595538 ) 0.29823237
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763683
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708841
260 -0.739E-08 0.0001638787 1.7870884055 0.12 <-- CONV
O_D= 0.0000000 O_OD= 0.0016418 O_TOT= 1.7870884 <-- SPRD
Delta: O_D= 0.5977282E-10 O_OD= -0.7454097E-08 O_TOT= -0.7394324E-08 <-- DLTA
------------------------------------------------------------------------------
Cycle: 270
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823239
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767501
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763670
WF centre and spread 4 ( -0.000000, 3.964664, 6.595538 ) 0.29823239
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763671
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708822
270 -0.338E-07 0.0005448893 1.7870882184 0.12 <-- CONV
O_D= 0.0000000 O_OD= 0.0016416 O_TOT= 1.7870882 <-- SPRD
Delta: O_D= 0.2903020E-09 O_OD= -0.3407681E-07 O_TOT= -0.3378651E-07 <-- DLTA
------------------------------------------------------------------------------
Cycle: 280
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823240
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763662
WF centre and spread 4 ( -0.000000, 3.964664, 6.595538 ) 0.29823240
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763664
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708809
280 -0.372E-08 0.0001626983 1.7870880890 0.13 <-- CONV
O_D= 0.0000000 O_OD= 0.0016415 O_TOT= 1.7870881 <-- SPRD
Delta: O_D= -0.1494387E-10 O_OD= -0.3708351E-08 O_TOT= -0.3723295E-08 <-- DLTA
------------------------------------------------------------------------------
Cycle: 290
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823241
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763653
WF centre and spread 4 ( -0.000000, 3.964664, 6.595538 ) 0.29823242
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763655
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708794
290 -0.143E-07 0.0004073441 1.7870879427 0.13 <-- CONV
O_D= 0.0000000 O_OD= 0.0016414 O_TOT= 1.7870879 <-- SPRD
Delta: O_D= -0.1614503E-09 O_OD= -0.1416552E-07 O_TOT= -0.1432697E-07 <-- DLTA
------------------------------------------------------------------------------
Cycle: 300
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823243
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767501
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763646
WF centre and spread 4 ( -0.000000, 3.964664, 6.595538 ) 0.29823243
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763647
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708782
300 -0.719E-08 0.0001616842 1.7870878150 0.13 <-- CONV
O_D= 0.0000000 O_OD= 0.0016412 O_TOT= 1.7870878 <-- SPRD
Delta: O_D= 0.5593501E-10 O_OD= -0.7250519E-08 O_TOT= -0.7194584E-08 <-- DLTA
------------------------------------------------------------------------------
Writing checkpoint file wann.chk... done
Cycle: 310
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823245
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767501
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763635
WF centre and spread 4 ( -0.000000, 3.964664, 6.595538 ) 0.29823245
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763636
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708763
310 -0.328E-07 0.0005374076 1.7870876332 0.14 <-- CONV
O_D= 0.0000000 O_OD= 0.0016410 O_TOT= 1.7870876 <-- SPRD
Delta: O_D= 0.2805489E-09 O_OD= -0.3310411E-07 O_TOT= -0.3282356E-07 <-- DLTA
------------------------------------------------------------------------------
Cycle: 320
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823246
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763627
WF centre and spread 4 ( -0.000000, 3.964664, 6.595538 ) 0.29823246
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763629
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708751
320 -0.362E-08 0.0001605242 1.7870875075 0.14 <-- CONV
O_D= 0.0000000 O_OD= 0.0016409 O_TOT= 1.7870875 <-- SPRD
Delta: O_D= -0.1660495E-10 O_OD= -0.3602418E-08 O_TOT= -0.3619023E-08 <-- DLTA
------------------------------------------------------------------------------
Cycle: 330
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823248
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763618
WF centre and spread 4 ( -0.000000, 3.964664, 6.595538 ) 0.29823248
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763620
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708737
330 -0.139E-07 0.0004017431 1.7870873653 0.14 <-- CONV
O_D= 0.0000000 O_OD= 0.0016408 O_TOT= 1.7870874 <-- SPRD
Delta: O_D= -0.1593232E-09 O_OD= -0.1376212E-07 O_TOT= -0.1392145E-07 <-- DLTA
------------------------------------------------------------------------------
Cycle: 340
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823249
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767501
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763611
WF centre and spread 4 ( -0.000000, 3.964664, 6.595538 ) 0.29823249
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763612
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708724
340 -0.700E-08 0.0001595276 1.7870872412 0.15 <-- CONV
O_D= 0.0000000 O_OD= 0.0016407 O_TOT= 1.7870872 <-- SPRD
Delta: O_D= 0.5209413E-10 O_OD= -0.7052783E-08 O_TOT= -0.7000689E-08 <-- DLTA
------------------------------------------------------------------------------
Cycle: 350
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823251
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767501
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763600
WF centre and spread 4 ( -0.000000, 3.964664, 6.595538 ) 0.29823251
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763602
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708707
350 -0.319E-07 0.0005300163 1.7870870646 0.15 <-- CONV
O_D= 0.0000000 O_OD= 0.0016405 O_TOT= 1.7870871 <-- SPRD
Delta: O_D= 0.2710170E-09 O_OD= -0.3215551E-07 O_TOT= -0.3188449E-07 <-- DLTA
------------------------------------------------------------------------------
Cycle: 360
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823252
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763593
WF centre and spread 4 ( -0.000000, 3.964664, 6.595538 ) 0.29823253
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763594
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708694
360 -0.352E-08 0.0001583860 1.7870869424 0.15 <-- CONV
O_D= 0.0000000 O_OD= 0.0016404 O_TOT= 1.7870869 <-- SPRD
Delta: O_D= -0.1832769E-10 O_OD= -0.3499331E-08 O_TOT= -0.3517659E-08 <-- DLTA
------------------------------------------------------------------------------
Cycle: 370
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823254
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763584
WF centre and spread 4 ( -0.000000, 3.964664, 6.595538 ) 0.29823254
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763586
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708681
370 -0.135E-07 0.0003962188 1.7870868042 0.15 <-- CONV
O_D= 0.0000000 O_OD= 0.0016402 O_TOT= 1.7870868 <-- SPRD
Delta: O_D= -0.1572561E-09 O_OD= -0.1336970E-07 O_TOT= -0.1352696E-07 <-- DLTA
------------------------------------------------------------------------------
Cycle: 380
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823255
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763577
WF centre and spread 4 ( -0.000000, 3.964664, 6.595538 ) 0.29823256
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763578
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708668
380 -0.681E-08 0.0001574052 1.7870866837 0.16 <-- CONV
O_D= 0.0000000 O_OD= 0.0016401 O_TOT= 1.7870867 <-- SPRD
Delta: O_D= 0.4826261E-10 O_OD= -0.6860216E-08 O_TOT= -0.6811953E-08 <-- DLTA
------------------------------------------------------------------------------
Cycle: 390
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823257
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763566
WF centre and spread 4 ( -0.000000, 3.964664, 6.595538 ) 0.29823257
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763568
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708651
390 -0.310E-07 0.0005226644 1.7870865121 0.16 <-- CONV
O_D= 0.0000000 O_OD= 0.0016399 O_TOT= 1.7870865 <-- SPRD
Delta: O_D= 0.2617364E-09 O_OD= -0.3122628E-07 O_TOT= -0.3096454E-07 <-- DLTA
------------------------------------------------------------------------------
Cycle: 400
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823258
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763559
WF centre and spread 4 ( -0.000000, 3.964664, 6.595538 ) 0.29823259
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763561
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708639
400 -0.342E-08 0.0001562811 1.7870863933 0.16 <-- CONV
O_D= 0.0000000 O_OD= 0.0016398 O_TOT= 1.7870864 <-- SPRD
Delta: O_D= -0.1997274E-10 O_OD= -0.3399411E-08 O_TOT= -0.3419383E-08 <-- DLTA
------------------------------------------------------------------------------
Writing checkpoint file wann.chk... done
Cycle: 410
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823260
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763551
WF centre and spread 4 ( -0.000000, 3.964664, 6.595538 ) 0.29823260
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763553
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708626
410 -0.131E-07 0.0003907372 1.7870862591 0.17 <-- CONV
O_D= 0.0000000 O_OD= 0.0016397 O_TOT= 1.7870863 <-- SPRD
Delta: O_D= -0.1550821E-09 O_OD= -0.1298687E-07 O_TOT= -0.1314195E-07 <-- DLTA
------------------------------------------------------------------------------
Cycle: 420
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823261
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763544
WF centre and spread 4 ( -0.000000, 3.964664, 6.595538 ) 0.29823262
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763545
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708614
420 -0.663E-08 0.0001553190 1.7870861420 0.17 <-- CONV
O_D= 0.0000000 O_OD= 0.0016396 O_TOT= 1.7870861 <-- SPRD
Delta: O_D= 0.4443191E-10 O_OD= -0.6672552E-08 O_TOT= -0.6628120E-08 <-- DLTA
------------------------------------------------------------------------------
Cycle: 430
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823263
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763534
WF centre and spread 4 ( -0.000000, 3.964664, 6.595538 ) 0.29823264
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763535
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708598
430 -0.301E-07 0.0005153054 1.7870859754 0.17 <-- CONV
O_D= 0.0000000 O_OD= 0.0016394 O_TOT= 1.7870860 <-- SPRD
Delta: O_D= 0.2527197E-09 O_OD= -0.3031126E-07 O_TOT= -0.3005854E-07 <-- DLTA
------------------------------------------------------------------------------
Cycle: 440
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823264
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763526
WF centre and spread 4 ( -0.000000, 3.964664, 6.595538 ) 0.29823265
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763528
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708586
440 -0.332E-08 0.0001542147 1.7870858600 0.18 <-- CONV
O_D= 0.0000000 O_OD= 0.0016393 O_TOT= 1.7870859 <-- SPRD
Delta: O_D= -0.2160754E-10 O_OD= -0.3302705E-08 O_TOT= -0.3324312E-08 <-- DLTA
------------------------------------------------------------------------------
Cycle: 450
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823266
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763518
WF centre and spread 4 ( -0.000000, 3.964664, 6.595538 ) 0.29823266
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763520
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708573
450 -0.128E-07 0.0003852684 1.7870857297 0.18 <-- CONV
O_D= 0.0000000 O_OD= 0.0016391 O_TOT= 1.7870857 <-- SPRD
Delta: O_D= -0.1526946E-09 O_OD= -0.1261212E-07 O_TOT= -0.1276481E-07 <-- DLTA
------------------------------------------------------------------------------
Cycle: 460
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823267
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763511
WF centre and spread 4 ( -0.000000, 3.964664, 6.595538 ) 0.29823268
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763513
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708562
460 -0.645E-08 0.0001532718 1.7870856159 0.18 <-- CONV
O_D= 0.0000000 O_OD= 0.0016390 O_TOT= 1.7870856 <-- SPRD
Delta: O_D= 0.4060878E-10 O_OD= -0.6489519E-08 O_TOT= -0.6448910E-08 <-- DLTA
------------------------------------------------------------------------------
Cycle: 470
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823269
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763501
WF centre and spread 4 ( -0.000000, 3.964664, 6.595538 ) 0.29823270
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763503
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708546
470 -0.292E-07 0.0005078685 1.7870854542 0.19 <-- CONV
O_D= 0.0000000 O_OD= 0.0016389 O_TOT= 1.7870855 <-- SPRD
Delta: O_D= 0.2439895E-09 O_OD= -0.2940365E-07 O_TOT= -0.2915966E-07 <-- DLTA
------------------------------------------------------------------------------
Cycle: 480
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823270
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763495
WF centre and spread 4 ( -0.000000, 3.964664, 6.595538 ) 0.29823271
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763496
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708534
480 -0.323E-08 0.0001521887 1.7870853422 0.19 <-- CONV
O_D= 0.0000000 O_OD= 0.0016388 O_TOT= 1.7870853 <-- SPRD
Delta: O_D= -0.2320878E-10 O_OD= -0.3209412E-08 O_TOT= -0.3232621E-08 <-- DLTA
------------------------------------------------------------------------------
Cycle: 490
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823272
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763487
WF centre and spread 4 ( -0.000000, 3.964664, 6.595538 ) 0.29823272
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763488
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708522
490 -0.124E-07 0.0003797857 1.7870852157 0.19 <-- CONV
O_D= 0.0000000 O_OD= 0.0016386 O_TOT= 1.7870852 <-- SPRD
Delta: O_D= -0.1500045E-09 O_OD= -0.1224423E-07 O_TOT= -0.1239423E-07 <-- DLTA
------------------------------------------------------------------------------
Cycle: 500
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823273
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763480
WF centre and spread 4 ( -0.000000, 3.964664, 6.595538 ) 0.29823274
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763481
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708511
500 -0.627E-08 0.0001512683 1.7870851053 0.20 <-- CONV
O_D= 0.0000000 O_OD= 0.0016385 O_TOT= 1.7870851 <-- SPRD
Delta: O_D= 0.3673246E-10 O_OD= -0.6310681E-08 O_TOT= -0.6273948E-08 <-- DLTA
------------------------------------------------------------------------------
Writing checkpoint file wann.chk... done
Cycle: 510
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823275
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763470
WF centre and spread 4 ( -0.000000, 3.964663, 6.595538 ) 0.29823276
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763472
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708495
510 -0.283E-07 0.0005003016 1.7870849484 0.20 <-- CONV
O_D= 0.0000000 O_OD= 0.0016384 O_TOT= 1.7870849 <-- SPRD
Delta: O_D= 0.2355486E-09 O_OD= -0.2849827E-07 O_TOT= -0.2826272E-07 <-- DLTA
------------------------------------------------------------------------------
Cycle: 520
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823276
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763463
WF centre and spread 4 ( -0.000000, 3.964663, 6.595538 ) 0.29823277
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763465
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708484
520 -0.314E-08 0.0001502073 1.7870848397 0.20 <-- CONV
O_D= 0.0000000 O_OD= 0.0016383 O_TOT= 1.7870848 <-- SPRD
Delta: O_D= -0.2477538E-10 O_OD= -0.3119668E-08 O_TOT= -0.3144444E-08 <-- DLTA
------------------------------------------------------------------------------
Cycle: 530
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823278
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763456
WF centre and spread 4 ( -0.000000, 3.964663, 6.595538 ) 0.29823278
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763457
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708472
530 -0.120E-07 0.0003742833 1.7870847170 0.21 <-- CONV
O_D= 0.0000000 O_OD= 0.0016381 O_TOT= 1.7870847 <-- SPRD
Delta: O_D= -0.1470007E-09 O_OD= -0.1188302E-07 O_TOT= -0.1203002E-07 <-- DLTA
------------------------------------------------------------------------------
Cycle: 540
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823279
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763449
WF centre and spread 4 ( -0.000000, 3.964663, 6.595538 ) 0.29823280
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763450
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708461
540 -0.610E-08 0.0001493082 1.7870846099 0.21 <-- CONV
O_D= 0.0000000 O_OD= 0.0016380 O_TOT= 1.7870846 <-- SPRD
Delta: O_D= 0.3281401E-10 O_OD= -0.6135839E-08 O_TOT= -0.6103025E-08 <-- DLTA
------------------------------------------------------------------------------
Cycle: 550
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823281
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763440
WF centre and spread 4 ( -0.000000, 3.964663, 6.595538 ) 0.29823282
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763441
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708446
550 -0.274E-07 0.0004925959 1.7870844578 0.21 <-- CONV
O_D= 0.0000000 O_OD= 0.0016379 O_TOT= 1.7870845 <-- SPRD
Delta: O_D= 0.2273677E-09 O_OD= -0.2759471E-07 O_TOT= -0.2736734E-07 <-- DLTA
------------------------------------------------------------------------------
Cycle: 560
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823282
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763433
WF centre and spread 4 ( -0.000000, 3.964663, 6.595538 ) 0.29823283
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763435
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708435
560 -0.306E-08 0.0001482645 1.7870843524 0.22 <-- CONV
O_D= 0.0000000 O_OD= 0.0016378 O_TOT= 1.7870844 <-- SPRD
Delta: O_D= -0.2618919E-10 O_OD= -0.3033494E-08 O_TOT= -0.3059684E-08 <-- DLTA
------------------------------------------------------------------------------
Cycle: 570
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823284
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763426
WF centre and spread 4 ( -0.000000, 3.964663, 6.595538 ) 0.29823284
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763427
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708423
570 -0.117E-07 0.0003687920 1.7870842334 0.22 <-- CONV
O_D= 0.0000000 O_OD= 0.0016377 O_TOT= 1.7870842 <-- SPRD
Delta: O_D= -0.1437833E-09 O_OD= -0.1152995E-07 O_TOT= -0.1167374E-07 <-- DLTA
------------------------------------------------------------------------------
Cycle: 580
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823285
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763419
WF centre and spread 4 ( -0.000000, 3.964663, 6.595538 ) 0.29823286
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763420
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708413
580 -0.594E-08 0.0001473793 1.7870841295 0.22 <-- CONV
O_D= 0.0000000 O_OD= 0.0016375 O_TOT= 1.7870841 <-- SPRD
Delta: O_D= 0.2909088E-10 O_OD= -0.5965377E-08 O_TOT= -0.5936286E-08 <-- DLTA
------------------------------------------------------------------------------
Cycle: 590
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823287
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763410
WF centre and spread 4 ( -0.000000, 3.964663, 6.595538 ) 0.29823288
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763411
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708398
590 -0.265E-07 0.0004848912 1.7870839822 0.22 <-- CONV
O_D= 0.0000000 O_OD= 0.0016374 O_TOT= 1.7870840 <-- SPRD
Delta: O_D= 0.2195557E-09 O_OD= -0.2670973E-07 O_TOT= -0.2649018E-07 <-- DLTA
------------------------------------------------------------------------------
Cycle: 600
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823288
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763403
WF centre and spread 4 ( -0.000000, 3.964663, 6.595538 ) 0.29823289
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763405
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708388
600 -0.298E-08 0.0001463456 1.7870838800 0.23 <-- CONV
O_D= 0.0000000 O_OD= 0.0016373 O_TOT= 1.7870839 <-- SPRD
Delta: O_D= -0.2729591E-10 O_OD= -0.2950459E-08 O_TOT= -0.2977755E-08 <-- DLTA
------------------------------------------------------------------------------
Writing checkpoint file wann.chk... done
Cycle: 610
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823290
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763396
WF centre and spread 4 ( -0.000000, 3.964663, 6.595538 ) 0.29823290
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763398
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708377
610 -0.113E-07 0.0003633519 1.7870837646 0.23 <-- CONV
O_D= 0.0000000 O_OD= 0.0016372 O_TOT= 1.7870838 <-- SPRD
Delta: O_D= -0.1404484E-09 O_OD= -0.1118693E-07 O_TOT= -0.1132738E-07 <-- DLTA
------------------------------------------------------------------------------
Cycle: 620
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823291
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763390
WF centre and spread 4 ( -0.000000, 3.964663, 6.595538 ) 0.29823292
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763391
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708366
620 -0.577E-08 0.0001454629 1.7870836638 0.23 <-- CONV
O_D= 0.0000000 O_OD= 0.0016371 O_TOT= 1.7870837 <-- SPRD
Delta: O_D= 0.2590188E-10 O_OD= -0.5800074E-08 O_TOT= -0.5774172E-08 <-- DLTA
------------------------------------------------------------------------------
Cycle: 630
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823293
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763381
WF centre and spread 4 ( -0.000000, 3.964663, 6.595538 ) 0.29823294
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763382
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708352
630 -0.257E-07 0.0004773873 1.7870835211 0.24 <-- CONV
O_D= 0.0000000 O_OD= 0.0016369 O_TOT= 1.7870835 <-- SPRD
Delta: O_D= 0.2122068E-09 O_OD= -0.2586482E-07 O_TOT= -0.2565261E-07 <-- DLTA
------------------------------------------------------------------------------
Cycle: 640
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823294
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763375
WF centre and spread 4 ( -0.000000, 3.964663, 6.595538 ) 0.29823295
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763376
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708342
640 -0.290E-08 0.0001444294 1.7870834219 0.24 <-- CONV
O_D= 0.0000000 O_OD= 0.0016368 O_TOT= 1.7870834 <-- SPRD
Delta: O_D= -0.2791104E-10 O_OD= -0.2869995E-08 O_TOT= -0.2897906E-08 <-- DLTA
------------------------------------------------------------------------------
Cycle: 650
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823296
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763367
WF centre and spread 4 ( -0.000000, 3.964663, 6.595538 ) 0.29823296
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763369
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708331
650 -0.110E-07 0.0003580391 1.7870833100 0.24 <-- CONV
O_D= 0.0000000 O_OD= 0.0016367 O_TOT= 1.7870833 <-- SPRD
Delta: O_D= -0.1372500E-09 O_OD= -0.1085696E-07 O_TOT= -0.1099421E-07 <-- DLTA
------------------------------------------------------------------------------
Cycle: 660
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823297
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763361
WF centre and spread 4 ( -0.000000, 3.964663, 6.595538 ) 0.29823298
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763363
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708321
660 -0.562E-08 0.0001435418 1.7870832122 0.25 <-- CONV
O_D= 0.0000000 O_OD= 0.0016366 O_TOT= 1.7870832 <-- SPRD
Delta: O_D= 0.2356284E-10 O_OD= -0.5640489E-08 O_TOT= -0.5616926E-08 <-- DLTA
------------------------------------------------------------------------------
Cycle: 670
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823299
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763353
WF centre and spread 4 ( -0.000000, 3.964663, 6.595538 ) 0.29823300
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763354
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708307
670 -0.249E-07 0.0004701975 1.7870830737 0.25 <-- CONV
O_D= 0.0000000 O_OD= 0.0016365 O_TOT= 1.7870831 <-- SPRD
Delta: O_D= 0.2053695E-09 O_OD= -0.2507080E-07 O_TOT= -0.2486543E-07 <-- DLTA
------------------------------------------------------------------------------
Cycle: 680
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823300
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763346
WF centre and spread 4 ( -0.000000, 3.964663, 6.595538 ) 0.29823301
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763348
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708298
680 -0.282E-08 0.0001425048 1.7870829775 0.25 <-- CONV
O_D= 0.0000000 O_OD= 0.0016364 O_TOT= 1.7870830 <-- SPRD
Delta: O_D= -0.2792401E-10 O_OD= -0.2791839E-08 O_TOT= -0.2819763E-08 <-- DLTA
------------------------------------------------------------------------------
Cycle: 690
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823302
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763340
WF centre and spread 4 ( -0.000000, 3.964663, 6.595538 ) 0.29823302
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763341
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708287
690 -0.107E-07 0.0003528411 1.7870828688 0.26 <-- CONV
O_D= 0.0000000 O_OD= 0.0016363 O_TOT= 1.7870829 <-- SPRD
Delta: O_D= -0.1342018E-09 O_OD= -0.1053881E-07 O_TOT= -0.1067301E-07 <-- DLTA
------------------------------------------------------------------------------
Cycle: 700
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823303
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763334
WF centre and spread 4 ( -0.000000, 3.964663, 6.595538 ) 0.29823304
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763335
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708277
700 -0.546E-08 0.0001416132 1.7870827739 0.26 <-- CONV
O_D= 0.0000000 O_OD= 0.0016362 O_TOT= 1.7870828 <-- SPRD
Delta: O_D= 0.2208521E-10 O_OD= -0.5486644E-08 O_TOT= -0.5464559E-08 <-- DLTA
------------------------------------------------------------------------------
Writing checkpoint file wann.chk... done
Cycle: 710
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823305
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763325
WF centre and spread 4 ( -0.000000, 3.964663, 6.595538 ) 0.29823305
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763326
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708264
710 -0.241E-07 0.0004633176 1.7870826395 0.26 <-- CONV
O_D= 0.0000000 O_OD= 0.0016361 O_TOT= 1.7870826 <-- SPRD
Delta: O_D= 0.1990408E-09 O_OD= -0.2432535E-07 O_TOT= -0.2412631E-07 <-- DLTA
------------------------------------------------------------------------------
Cycle: 720
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823306
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763319
WF centre and spread 4 ( -0.000000, 3.964663, 6.595538 ) 0.29823307
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763321
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708255
720 -0.274E-08 0.0001405751 1.7870825460 0.27 <-- CONV
O_D= 0.0000000 O_OD= 0.0016360 O_TOT= 1.7870825 <-- SPRD
Delta: O_D= -0.2745536E-10 O_OD= -0.2715826E-08 O_TOT= -0.2743281E-08 <-- DLTA
------------------------------------------------------------------------------
Cycle: 730
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823308
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763312
WF centre and spread 4 ( -0.000000, 3.964663, 6.595538 ) 0.29823308
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763314
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708244
730 -0.104E-07 0.0003477471 1.7870824405 0.27 <-- CONV
O_D= 0.0000000 O_OD= 0.0016359 O_TOT= 1.7870824 <-- SPRD
Delta: O_D= -0.1313144E-09 O_OD= -0.1023143E-07 O_TOT= -0.1036274E-07 <-- DLTA
------------------------------------------------------------------------------
Cycle: 740
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823309
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763306
WF centre and spread 4 ( -0.000000, 3.964663, 6.595538 ) 0.29823309
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763308
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708235
740 -0.532E-08 0.0001396822 1.7870823483 0.27 <-- CONV
O_D= 0.0000000 O_OD= 0.0016358 O_TOT= 1.7870823 <-- SPRD
Delta: O_D= 0.2126417E-10 O_OD= -0.5337929E-08 O_TOT= -0.5316665E-08 <-- DLTA
------------------------------------------------------------------------------
Cycle: 750
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823311
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763298
WF centre and spread 4 ( -0.000000, 3.964663, 6.595538 ) 0.29823311
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763299
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708222
750 -0.234E-07 0.0004566653 1.7870822178 0.28 <-- CONV
O_D= 0.0000000 O_OD= 0.0016356 O_TOT= 1.7870822 <-- SPRD
Delta: O_D= 0.1930540E-09 O_OD= -0.2361647E-07 O_TOT= -0.2342342E-07 <-- DLTA
------------------------------------------------------------------------------
Cycle: 760
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823312
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763292
WF centre and spread 4 ( -0.000000, 3.964663, 6.595538 ) 0.29823313
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763294
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708213
760 -0.267E-08 0.0001386471 1.7870821270 0.28 <-- CONV
O_D= 0.0000000 O_OD= 0.0016355 O_TOT= 1.7870821 <-- SPRD
Delta: O_D= -0.2656883E-10 O_OD= -0.2642070E-08 O_TOT= -0.2668638E-08 <-- DLTA
------------------------------------------------------------------------------
Cycle: 770
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823314
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763286
WF centre and spread 4 ( -0.000000, 3.964663, 6.595538 ) 0.29823314
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763287
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708203
770 -0.101E-07 0.0003427407 1.7870820245 0.28 <-- CONV
O_D= 0.0000000 O_OD= 0.0016354 O_TOT= 1.7870820 <-- SPRD
Delta: O_D= -0.1285106E-09 O_OD= -0.9933922E-08 O_TOT= -0.1006243E-07 <-- DLTA
------------------------------------------------------------------------------
Cycle: 780
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823315
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763280
WF centre and spread 4 ( -0.000000, 3.964663, 6.595538 ) 0.29823315
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763281
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708194
780 -0.517E-08 0.0001377586 1.7870819350 0.28 <-- CONV
O_D= 0.0000000 O_OD= 0.0016354 O_TOT= 1.7870819 <-- SPRD
Delta: O_D= 0.2085560E-10 O_OD= -0.5193723E-08 O_TOT= -0.5172867E-08 <-- DLTA
------------------------------------------------------------------------------
Cycle: 790
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823317
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763272
WF centre and spread 4 ( -0.000000, 3.964663, 6.595538 ) 0.29823317
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763273
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708181
790 -0.228E-07 0.0004501939 1.7870818082 0.29 <-- CONV
O_D= 0.0000000 O_OD= 0.0016352 O_TOT= 1.7870818 <-- SPRD
Delta: O_D= 0.1874066E-09 O_OD= -0.2293925E-07 O_TOT= -0.2275184E-07 <-- DLTA
------------------------------------------------------------------------------
Cycle: 800
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823318
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763266
WF centre and spread 4 ( -0.000000, 3.964663, 6.595538 ) 0.29823318
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763268
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708172
800 -0.260E-08 0.0001367325 1.7870817199 0.29 <-- CONV
O_D= 0.0000000 O_OD= 0.0016351 O_TOT= 1.7870817 <-- SPRD
Delta: O_D= -0.2555039E-10 O_OD= -0.2570252E-08 O_TOT= -0.2595802E-08 <-- DLTA
------------------------------------------------------------------------------
Writing checkpoint file wann.chk... done
Cycle: 810
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823319
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763260
WF centre and spread 4 ( -0.000000, 3.964663, 6.595538 ) 0.29823320
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763261
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708162
810 -0.977E-08 0.0003378262 1.7870816204 0.29 <-- CONV
O_D= 0.0000000 O_OD= 0.0016350 O_TOT= 1.7870816 <-- SPRD
Delta: O_D= -0.1257039E-09 O_OD= -0.9646660E-08 O_TOT= -0.9772364E-08 <-- DLTA
------------------------------------------------------------------------------
Cycle: 820
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823321
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763254
WF centre and spread 4 ( -0.000000, 3.964663, 6.595538 ) 0.29823321
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763255
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708153
820 -0.503E-08 0.0001358532 1.7870815333 0.30 <-- CONV
O_D= 0.0000000 O_OD= 0.0016350 O_TOT= 1.7870815 <-- SPRD
Delta: O_D= 0.2056685E-10 O_OD= -0.5053355E-08 O_TOT= -0.5032788E-08 <-- DLTA
------------------------------------------------------------------------------
Cycle: 830
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823322
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763246
WF centre and spread 4 ( -0.000000, 3.964663, 6.595538 ) 0.29823323
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763247
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708141
830 -0.221E-07 0.0004438699 1.7870814101 0.30 <-- CONV
O_D= 0.0000000 O_OD= 0.0016348 O_TOT= 1.7870814 <-- SPRD
Delta: O_D= 0.1819941E-09 O_OD= -0.2228897E-07 O_TOT= -0.2210697E-07 <-- DLTA
------------------------------------------------------------------------------
Cycle: 840
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823324
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763240
WF centre and spread 4 ( -0.000000, 3.964663, 6.595538 ) 0.29823324
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763242
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708133
840 -0.252E-08 0.0001348389 1.7870813244 0.30 <-- CONV
O_D= 0.0000000 O_OD= 0.0016347 O_TOT= 1.7870813 <-- SPRD
Delta: O_D= -0.2456577E-10 O_OD= -0.2500189E-08 O_TOT= -0.2524755E-08 <-- DLTA
------------------------------------------------------------------------------
Cycle: 850
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823325
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763234
WF centre and spread 4 ( -0.000000, 3.964663, 6.595538 ) 0.29823326
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763236
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708123
850 -0.949E-08 0.0003330160 1.7870812276 0.31 <-- CONV
O_D= 0.0000000 O_OD= 0.0016346 O_TOT= 1.7870812 <-- SPRD
Delta: O_D= -0.1228391E-09 O_OD= -0.9370340E-08 O_TOT= -0.9493179E-08 <-- DLTA
------------------------------------------------------------------------------
Cycle: 860
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823326
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763229
WF centre and spread 4 ( -0.000000, 3.964663, 6.595538 ) 0.29823327
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763230
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708114
860 -0.490E-08 0.0001339715 1.7870811430 0.31 <-- CONV
O_D= 0.0000000 O_OD= 0.0016346 O_TOT= 1.7870811 <-- SPRD
Delta: O_D= 0.2020280E-10 O_OD= -0.4916269E-08 O_TOT= -0.4896067E-08 <-- DLTA
------------------------------------------------------------------------------
Cycle: 870
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823328
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763221
WF centre and spread 4 ( -0.000000, 3.964663, 6.595538 ) 0.29823329
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763222
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708102
870 -0.215E-07 0.0004376634 1.7870810233 0.31 <-- CONV
O_D= 0.0000000 O_OD= 0.0016344 O_TOT= 1.7870810 <-- SPRD
Delta: O_D= 0.1767623E-09 O_OD= -0.2166171E-07 O_TOT= -0.2148495E-07 <-- DLTA
------------------------------------------------------------------------------
Cycle: 880
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823330
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763215
WF centre and spread 4 ( -0.000000, 3.964663, 6.595538 ) 0.29823330
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763217
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708094
880 -0.246E-08 0.0001329701 1.7870809399 0.31 <-- CONV
O_D= 0.0000000 O_OD= 0.0016344 O_TOT= 1.7870809 <-- SPRD
Delta: O_D= -0.2368048E-10 O_OD= -0.2431819E-08 O_TOT= -0.2455500E-08 <-- DLTA
------------------------------------------------------------------------------
Cycle: 890
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823331
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763209
WF centre and spread 4 ( -0.000000, 3.964663, 6.595538 ) 0.29823331
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763211
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708085
890 -0.923E-08 0.0003283305 1.7870808459 0.32 <-- CONV
O_D= 0.0000000 O_OD= 0.0016343 O_TOT= 1.7870808 <-- SPRD
Delta: O_D= -0.1199583E-09 O_OD= -0.9105509E-08 O_TOT= -0.9225468E-08 <-- DLTA
------------------------------------------------------------------------------
Cycle: 900
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823332
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763204
WF centre and spread 4 ( -0.000000, 3.964663, 6.595538 ) 0.29823333
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763205
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708076
900 -0.476E-08 0.0001321149 1.7870807636 0.32 <-- CONV
O_D= 0.0000000 O_OD= 0.0016342 O_TOT= 1.7870808 <-- SPRD
Delta: O_D= 0.1976392E-10 O_OD= -0.4782214E-08 O_TOT= -0.4762450E-08 <-- DLTA
------------------------------------------------------------------------------
Writing checkpoint file wann.chk... done
Cycle: 910
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823334
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763196
WF centre and spread 4 ( -0.000000, 3.964663, 6.595538 ) 0.29823335
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763198
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708065
910 -0.209E-07 0.0004315576 1.7870806472 0.32 <-- CONV
O_D= 0.0000000 O_OD= 0.0016341 O_TOT= 1.7870806 <-- SPRD
Delta: O_D= 0.1717289E-09 O_OD= -0.2105587E-07 O_TOT= -0.2088414E-07 <-- DLTA
------------------------------------------------------------------------------
Cycle: 920
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823335
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763191
WF centre and spread 4 ( -0.000000, 3.964663, 6.595538 ) 0.29823336
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763193
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708057
920 -0.239E-08 0.0001311286 1.7870805662 0.33 <-- CONV
O_D= 0.0000000 O_OD= 0.0016340 O_TOT= 1.7870806 <-- SPRD
Delta: O_D= -0.2294434E-10 O_OD= -0.2365038E-08 O_TOT= -0.2387982E-08 <-- DLTA
------------------------------------------------------------------------------
Cycle: 930
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823337
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763185
WF centre and spread 4 ( -0.000000, 3.964663, 6.595538 ) 0.29823337
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763187
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708048
930 -0.897E-08 0.0003237280 1.7870804748 0.33 <-- CONV
O_D= 0.0000000 O_OD= 0.0016339 O_TOT= 1.7870805 <-- SPRD
Delta: O_D= -0.1169847E-09 O_OD= -0.8849989E-08 O_TOT= -0.8966974E-08 <-- DLTA
------------------------------------------------------------------------------
Cycle: 940
WF centre and spread 1 ( 0.000000, 3.964665, 0.006796 ) 0.29823338
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763180
WF centre and spread 4 ( -0.000000, 3.964663, 6.595538 ) 0.29823338
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763181
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708040
940 -0.463E-08 0.0001302862 1.7870803948 0.33 <-- CONV
O_D= 0.0000000 O_OD= 0.0016338 O_TOT= 1.7870804 <-- SPRD
Delta: O_D= 0.1921725E-10 O_OD= -0.4651411E-08 O_TOT= -0.4632194E-08 <-- DLTA
------------------------------------------------------------------------------
Cycle: 950
WF centre and spread 1 ( -0.000000, 3.964665, 0.006796 ) 0.29823340
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763172
WF centre and spread 4 ( -0.000000, 3.964663, 6.595538 ) 0.29823340
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763174
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708028
950 -0.203E-07 0.0004255628 1.7870802817 0.34 <-- CONV
O_D= 0.0000000 O_OD= 0.0016337 O_TOT= 1.7870803 <-- SPRD
Delta: O_D= 0.1668372E-09 O_OD= -0.2046999E-07 O_TOT= -0.2030316E-07 <-- DLTA
------------------------------------------------------------------------------
Cycle: 960
WF centre and spread 1 ( -0.000000, 3.964665, 0.006796 ) 0.29823341
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763167
WF centre and spread 4 ( -0.000000, 3.964663, 6.595538 ) 0.29823341
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763169
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708020
960 -0.232E-08 0.0001293131 1.7870802029 0.34 <-- CONV
O_D= 0.0000000 O_OD= 0.0016336 O_TOT= 1.7870802 <-- SPRD
Delta: O_D= -0.2230869E-10 O_OD= -0.2299894E-08 O_TOT= -0.2322203E-08 <-- DLTA
------------------------------------------------------------------------------
Cycle: 970
WF centre and spread 1 ( -0.000000, 3.964665, 0.006796 ) 0.29823342
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763161
WF centre and spread 4 ( -0.000000, 3.964663, 6.595538 ) 0.29823343
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763163
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708011
970 -0.872E-08 0.0003192111 1.7870801140 0.34 <-- CONV
O_D= 0.0000000 O_OD= 0.0016335 O_TOT= 1.7870801 <-- SPRD
Delta: O_D= -0.1140161E-09 O_OD= -0.8603139E-08 O_TOT= -0.8717155E-08 <-- DLTA
------------------------------------------------------------------------------
Cycle: 980
WF centre and spread 1 ( -0.000000, 3.964665, 0.006796 ) 0.29823344
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763156
WF centre and spread 4 ( -0.000000, 3.964663, 6.595538 ) 0.29823344
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763158
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78708004
980 -0.451E-08 0.0001284822 1.7870800362 0.35 <-- CONV
O_D= 0.0000000 O_OD= 0.0016335 O_TOT= 1.7870800 <-- SPRD
Delta: O_D= 0.1866021E-10 O_OD= -0.4523869E-08 O_TOT= -0.4505209E-08 <-- DLTA
------------------------------------------------------------------------------
Cycle: 990
WF centre and spread 1 ( -0.000000, 3.964665, 0.006796 ) 0.29823345
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763149
WF centre and spread 4 ( -0.000000, 3.964663, 6.595538 ) 0.29823346
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763150
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78707993
990 -0.197E-07 0.0004196582 1.7870799262 0.35 <-- CONV
O_D= 0.0000000 O_OD= 0.0016333 O_TOT= 1.7870799 <-- SPRD
Delta: O_D= 0.1621329E-09 O_OD= -0.1990253E-07 O_TOT= -0.1974039E-07 <-- DLTA
------------------------------------------------------------------------------
Cycle: 1000
WF centre and spread 1 ( -0.000000, 3.964665, 0.006796 ) 0.29823347
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763144
WF centre and spread 4 ( -0.000000, 3.964663, 6.595538 ) 0.29823347
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763145
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78707985
1000 -0.226E-08 0.0001275222 1.7870798496 0.35 <-- CONV
O_D= 0.0000000 O_OD= 0.0016333 O_TOT= 1.7870798 <-- SPRD
Delta: O_D= -0.2174228E-10 O_OD= -0.2236409E-08 O_TOT= -0.2258151E-08 <-- DLTA
------------------------------------------------------------------------------
Writing checkpoint file wann.chk... done
Final State
WF centre and spread 1 ( -0.000000, 3.964665, 0.006796 ) 0.29823347
WF centre and spread 2 ( -0.000001, 3.964540, 0.006801 ) 0.29767500
WF centre and spread 3 ( 0.000001, 3.964789, 0.006801 ) 0.29763144
WF centre and spread 4 ( -0.000000, 3.964663, 6.595538 ) 0.29823347
WF centre and spread 5 ( 0.000001, 3.964789, 6.595532 ) 0.29767502
WF centre and spread 6 ( -0.000001, 3.964540, 6.595532 ) 0.29763145
Sum of centres and spreads ( -0.000000, 23.787986, 19.807000 ) 1.78707985
Spreads (Ang^2) Omega I = 1.785446583
================ Omega D = 0.000000000
Omega OD = 0.001633267
Final Spread (Ang^2) Omega Total = 1.787079850
------------------------------------------------------------------------------
Wannier centres written to file wann_centres.xyz
Time for wannierise 0.352 (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 0.389 (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 0.352|
|plot: main : 1 0.025|
*---------------------------------------------------------------------------*
All done: wannier90 exiting
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