[Wannier] different dipole moments due to molecule translation
Pedro Augusto F. P. Moreira
pmoreira at ifi.unicamp.br
Tue Jul 17 20:07:10 CEST 2012
Dear all.
I am trying to calculate electric dipole moments of an isolated water
molecule through Wannier functions (Wannier90 and QE). Basically, I want
to reproduce the results on Silvestrelli & Parrinello, 1999 - J Chem
Phys. Their computations were performed at the Gamma point only of the
Brillouin zone, with a plane-wave cutoff of 70 Ry and a BLYP density
functional. The monomer was optimized in a cubic supercell of side 10.6
Å. They found a dipole moment of 1.87 D.
I used the same description in two simulations. However, in one of
them, the water molecule were translated by 5.0 Å at z-direction in the
beginning of the computations. That is the only difference between the
simulations. I provide the inputs and the main results attached to the
e-mail. My WF calculations followed steps below:
1) pw.x < h2o.relax > relax.out
2) pw.x < h2o.nscf > nscf.out
3) wannier90.x -pp h2o
4) pw2wannier90.x < h2o.pw2wan > pw2wan.out
5) wannier90.x h2o
In the centered-molecule simulation, I found 1.8559 D, which I can say
this value agrees with the paper one. While, in the translated-molecule
simulation, I found 103.4 D.
The difference is enormous for two very similar simulations. I cannot
explain so great difference due to a translation that is lesser than the
supercell side.
I would be pleased if someone could confirm my results. The attached
files with the characters '_tr' are of the translated-molecule simulation.
Cheers,
Pedro Moreira
--------------------------------
IFGW - Unicamp - Brazil
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&control
calculation='nscf',
restart_mode='from_scratch',
pseudo_dir='/home/pedro/Documentos/espresso-5.0/pseudo',
outdir='/home/pedro/Documentos/espresso-5.0/exec1',
prefix='h2o',
tprnfor = .true.,
nstep = 500,
forc_conv_thr = 1.9e-4,
/
&system
ibrav = 0, nosym=.true.,
nat = 3, ntyp = 2,
ecutwfc = 70.0, ecutrho = 700.0,
/
&electrons
electron_maxstep = 500,
/
&ions
/
ATOMIC_SPECIES
H 1.00790 H.blyp-van_ak.UPF
O 15.9994 O.blyp-van_ak.UPF
ATOMIC_POSITIONS angstrom
O 0.000000336 -0.000000099 0.015649008
H 0.774616719 -0.000000049 0.612175317
H -0.774617055 0.000000148 0.612175675
CELL_PARAMETERS angstrom
10.6 0.00 0.00
0.00 10.6 0.00
0.00 0.00 10.6
K_POINTS crystal
1
0.00000000 0.00000000 0.00000000 1.000000e+00
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&inputpp
outdir = './'
prefix = 'h2o'
seedname = 'h2o'
spin_component = 'none'
write_mmn = .true.
write_amn = .true.
write_unk = .false.
/
-------------- next part --------------
&control
calculation='relax',
restart_mode='from_scratch',
pseudo_dir='/home/pedro/Documentos/espresso-5.0/pseudo',
outdir='/home/pedro/Documentos/espresso-5.0/exec1',
prefix='h2o',
tprnfor = .true.,
nstep = 500,
forc_conv_thr = 1.9e-4,
tefield=.true.
dipfield=.true.
/
&system
ibrav = 0,
nat = 3, ntyp = 2,
ecutwfc = 70.0, ecutrho = 700.0,
edir=3
eamp=0.D0
eopreg=0.1
emaxpos=0.5
/
&electrons
electron_maxstep = 500,
/
&ions
/
ATOMIC_SPECIES
H 1.00790 H.blyp-van_ak.UPF
O 15.9994 O.blyp-van_ak.UPF
ATOMIC_POSITIONS angstrom
O 0.0 0.0 0.0
H 0.77 0.0 0.62
H -0.77 0.0 0.62
CELL_PARAMETERS angstrom
10.6 0.00 0.00
0.00 10.6 0.00
0.00 0.00 10.6
K_POINTS crystal
1
0.00000000 0.00000000 0.00000000 1.000000e+00
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num_wann = 4
num_iter = 200
begin atoms_cart
O 0.000000336 -0.000000099 0.015649008
H 0.774616719 -0.000000049 0.612175317
H -0.774617055 0.000000148 0.612175675
end atoms_cart
begin projections
random
O:sp3
end projections
begin unit_cell_cart
10.6 0.00 0.00
0.00 10.6 0.00
0.00 0.00 10.6
end unit_cell_cart
mp_grid : 1 1 1
gamma_only : true
begin kpoints
0.00000000 0.00000000 0.00000000 1.000000e+00
end kpoints
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+---------------------------------------------------+
| |
| WANNIER90 |
| |
+---------------------------------------------------+
| |
| Welcome to the Maximally-Localized |
| Generalized Wannier Functions code |
| http://www.wannier.org |
| |
| Wannier90 Authors: |
| Arash A. Mostofi (Imperial College London) |
| Jonathan R. Yates (University of Oxford) |
| Young-Su Lee (KIST, S. Korea) |
| |
| Wannier90 Contributors: |
| Matthew Shelley (Imperial College London) |
| Nicolas Poilvert (MIT) |
| |
| Wannier77 Authors: |
| Nicola Marzari (University of Oxford) |
| Ivo Souza (UC Berkeley) |
| David Vanderbilt (Rutgers University) |
| |
| Please cite |
| |
| [ref] "Wannier90: A Tool for Obtaining Maximally |
| Localised Wannier Functions" |
| A. A. Mostofi, J. R. Yates, Y.-S. Lee, |
| I. Souza, D. Vanderbilt and N. Marzari |
| Comput. Phys. Commun. 178, 685 (2008) |
| |
| in any publications arising from the use of |
| this code. For the method please cite |
| |
| [ref] "Maximally Localized Generalised Wannier |
| Functions for Composite Energy Bands" |
| N. Marzari and D. Vanderbilt |
| Phys. Rev. B 56 12847 (1997) |
| |
| [ref] "Maximally Localized Wannier Functions |
| for Entangled Energy Bands" |
| I. Souza, N. Marzari and D. Vanderbilt |
| Phys. Rev. B 65 035109 (2001) |
| |
| |
| Copyright (c) 1996-2010 |
| A. A. Mostofi, J. R. Yates, Y.-S. Lee, |
| I. Souza, D. Vanderbilt and N. Marzari |
| |
| Release: 1.2 24th Jan 2010 |
| |
| This program is free software; you can |
| redistribute it and/or modify it under the terms |
| of the GNU General Public License as published by |
| the Free Software Foundation; either version 2 of |
| the License, or (at your option) any later version|
| |
| This program is distributed in the hope that it |
| will be useful, but WITHOUT ANY WARRANTY; without |
| even the implied warranty of MERCHANTABILITY or |
| FITNESS FOR A PARTICULAR PURPOSE. See the GNU |
| General Public License for more details. |
| |
| You should have received a copy of the GNU General|
| Public License along with this program; if not, |
| write to the Free Software Foundation, Inc., |
| 675 Mass Ave, Cambridge, MA 02139, USA. |
| |
+---------------------------------------------------+
| Execution started on 17Jul2012 at 14:43:37 |
+---------------------------------------------------+
------
SYSTEM
------
Lattice Vectors (Ang)
a_1 10.600000 0.000000 0.000000
a_2 0.000000 10.600000 0.000000
a_3 0.000000 0.000000 10.600000
Unit Cell Volume: 1191.01600 (Ang^3)
Reciprocal-Space Vectors (Ang^-1)
b_1 0.592753 0.000000 0.000000
b_2 0.000000 0.592753 0.000000
b_3 0.000000 0.000000 0.592753
*----------------------------------------------------------------------------*
| Site Fractional Coordinate Cartesian Coordinate (Ang) |
+----------------------------------------------------------------------------+
| O 1 0.00000 -0.00000 0.00148 | 0.00000 -0.00000 0.01565 |
| H 1 0.07308 -0.00000 0.05775 | 0.77462 -0.00000 0.61218 |
| H 2 -0.07308 0.00000 0.05775 | -0.77462 0.00000 0.61218 |
*----------------------------------------------------------------------------*
------------
K-POINT GRID
------------
Grid size = 1 x 1 x 1 Total points = 1
*---------------------------------- 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 : T |
*----------------------------------------------------------------------------*
*------------------------------- WANNIERISE ---------------------------------*
| Total number of iterations : 200 |
| Number of CG steps before reset : 5 |
| Trial step length for line search : 2.000 |
| Convergence tolerence : 0.100E-09 |
| Convergence window : -1 |
| Iterations between writing output : 1 |
| Iterations between backing up to disk : 100 |
| Write r^2_nm to file : F |
| Write xyz WF centres to file : F |
| Use guiding centre to control phases : F |
*----------------------------------------------------------------------------*
Time to read parameters 0.000 (sec)
*---------------------------------- K-MESH ----------------------------------*
+----------------------------------------------------------------------------+
| Distance to Nearest-Neighbour Shells |
| ------------------------------------ |
| Shell Distance (Ang^-1) Multiplicity |
| ----- ----------------- ------------ |
| 1 0.592753 6 |
| 2 0.838280 12 |
| 3 1.026679 8 |
| 4 1.185507 6 |
| 5 1.325437 24 |
| 6 1.451943 24 |
| 7 1.676560 12 |
| 8 1.778260 30 |
| 9 1.874451 24 |
| 10 1.965940 24 |
| 11 2.053358 8 |
| 12 2.137203 24 |
+----------------------------------------------------------------------------+
| The b-vectors are chosen automatically |
| The following shells are used: 1 |
+----------------------------------------------------------------------------+
| Shell # Nearest-Neighbours |
| ----- -------------------- |
| 1 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 0.592753 0.000000 0.000000 1.423056 |
| 2 0.000000 0.592753 0.000000 1.423056 |
| 3 0.000000 0.000000 0.592753 1.423056 |
| 4 0.000000 0.000000 -0.592753 1.423056 |
| 5 0.000000 -0.592753 0.000000 1.423056 |
| 6 -0.592753 0.000000 0.000000 1.423056 |
+----------------------------------------------------------------------------+
| b_k Directions (Ang^-1) |
| ----------------------- |
| No. x y z |
| --- -------------------------------- |
| 1 0.592753 0.000000 0.000000 |
| 2 0.000000 0.592753 0.000000 |
| 3 0.000000 0.000000 0.592753 |
+----------------------------------------------------------------------------+
+----------------------------------------------------------------------------+
| Gamma-point: number of the b-vectors is reduced by half |
+----------------------------------------------------------------------------+
| b_k Vectors (Ang^-1) and Weights (Ang^2) |
| ---------------------------------------- |
| No. b_k(x) b_k(y) b_k(z) w_b |
| --- -------------------------------- -------- |
| 1 0.592753 0.000000 0.000000 2.846112 |
| 2 0.000000 0.592753 0.000000 2.846112 |
| 3 0.000000 0.000000 0.592753 2.846112 |
+----------------------------------------------------------------------------+
*============================================================================*
| MEMORY ESTIMATE |
| Maximum RAM allocated during each phase of the calculation |
*============================================================================*
| Wannierise: 0.01 Mb |
*----------------------------------------------------------------------------*
Starting a new Wannier90 calculation ...
Time to get kmesh 0.020 (sec)
Reading overlaps from h2o.mmn : Created on 17Jul2012 at 14:42:45
Reading projections from h2o.amn : Created on 17Jul2012 at 14:42:24
Time to read overlaps 0.000 (sec)
Writing checkpoint file h2o.chk... done
*------------------------------- WANNIERISE ---------------------------------*
+--------------------------------------------------------------------+<-- CONV
| Iter Delta Spread RMS Gradient Spread (Ang^2) Time |<-- CONV
+--------------------------------------------------------------------+<-- CONV
------------------------------------------------------------------------------
Initial State
WF centre and spread 1 ( 0.237304, 0.080813, 0.301541 ) 0.56584071
WF centre and spread 2 ( 0.093756, -0.081401, -0.069219 ) 0.62925728
WF centre and spread 3 ( -0.093756, 0.081400, -0.069223 ) 0.62924566
WF centre and spread 4 ( -0.237307, -0.080813, 0.301544 ) 0.56584546
Sum of centres and spreads ( -0.000003, -0.000001, 0.464643 ) 2.39018910
0 0.239E+01 2.3901891035 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.5886162 O_TOT= 2.3901891 <-- SPRD
------------------------------------------------------------------------------
Cycle: 1
WF centre and spread 1 ( 0.318263, -0.035426, 0.359137 ) 0.49748055
WF centre and spread 2 ( 0.013289, 0.029988, 0.067488 ) 0.66546918
WF centre and spread 3 ( -0.006131, -0.010737, -0.278285 ) 0.50439561
WF centre and spread 4 ( -0.329277, 0.017448, 0.313976 ) 0.55736542
Sum of centres and spreads ( -0.003856, 0.001273, 0.462316 ) 2.22471077
1 -0.165E+00 2.2247107689 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.4231379 O_TOT= 2.2247108 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.1654783E+00 O_TOT= -0.1654783E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 2
WF centre and spread 1 ( 0.319203, 0.012724, 0.307646 ) 0.57613049
WF centre and spread 2 ( 0.006957, -0.126166, -0.043992 ) 0.60525372
WF centre and spread 3 ( -0.008961, 0.102832, -0.179524 ) 0.55976459
WF centre and spread 4 ( -0.312966, 0.008112, 0.381325 ) 0.50568709
Sum of centres and spreads ( 0.004234, -0.002498, 0.465455 ) 2.24683589
2 0.221E-01 2.2468358898 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.4452630 O_TOT= 2.2468359 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2212512E-01 O_TOT= 0.2212512E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 3
WF centre and spread 1 ( 0.320312, -0.012148, 0.377395 ) 0.48766575
WF centre and spread 2 ( 0.004605, 0.040807, 0.050674 ) 0.66035774
WF centre and spread 3 ( -0.001736, -0.037667, -0.270392 ) 0.50725776
WF centre and spread 4 ( -0.327807, 0.010676, 0.305074 ) 0.56674585
Sum of centres and spreads ( -0.004626, 0.001668, 0.462751 ) 2.22202709
3 -0.248E-01 2.2220270922 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.4204542 O_TOT= 2.2220271 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2480880E-01 O_TOT= -0.2480880E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 4
WF centre and spread 1 ( 0.305285, -0.017371, 0.303159 ) 0.59164272
WF centre and spread 2 ( -0.022709, -0.099136, -0.003089 ) 0.63679927
WF centre and spread 3 ( 0.023132, 0.094012, -0.219187 ) 0.51864935
WF centre and spread 4 ( -0.301113, 0.019898, 0.385130 ) 0.50669543
Sum of centres and spreads ( 0.004595, -0.002597, 0.466013 ) 2.25378677
4 0.318E-01 2.2537867663 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.4522139 O_TOT= 2.2537868 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.3175967E-01 O_TOT= 0.3175967E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 5
WF centre and spread 1 ( 0.320839, -0.005495, 0.378747 ) 0.48388136
WF centre and spread 2 ( 0.003373, 0.056707, 0.036373 ) 0.65670130
WF centre and spread 3 ( -0.001940, -0.056233, -0.255731 ) 0.51805821
WF centre and spread 4 ( -0.327163, 0.007135, 0.303462 ) 0.56922374
Sum of centres and spreads ( -0.004890, 0.002115, 0.462852 ) 2.22786461
5 -0.259E-01 2.2278646050 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.4262917 O_TOT= 2.2278646 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2592216E-01 O_TOT= -0.2592216E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 6
WF centre and spread 1 ( 0.296359, -0.020567, 0.299525 ) 0.60020499
WF centre and spread 2 ( -0.024909, -0.085449, 0.022602 ) 0.64780421
WF centre and spread 3 ( 0.028916, 0.078053, -0.241483 ) 0.50217028
WF centre and spread 4 ( -0.295796, 0.025278, 0.385329 ) 0.50706202
Sum of centres and spreads ( 0.004571, -0.002684, 0.465974 ) 2.25724149
6 0.294E-01 2.2572414901 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.4556686 O_TOT= 2.2572415 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2937689E-01 O_TOT= 0.2937689E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 7
WF centre and spread 1 ( 0.319890, -0.004199, 0.379770 ) 0.48343626
WF centre and spread 2 ( 0.003943, 0.073064, 0.017810 ) 0.65133247
WF centre and spread 3 ( -0.001683, -0.072969, -0.236616 ) 0.53014617
WF centre and spread 4 ( -0.327145, 0.006473, 0.302206 ) 0.56981060
Sum of centres and spreads ( -0.004995, 0.002368, 0.463169 ) 2.23472550
7 -0.225E-01 2.2347255033 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.4331526 O_TOT= 2.2347255 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2251599E-01 O_TOT= -0.2251599E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 8
WF centre and spread 1 ( 0.297055, -0.018069, 0.301746 ) 0.60020344
WF centre and spread 2 ( -0.024161, -0.077445, 0.038318 ) 0.65152270
WF centre and spread 3 ( 0.026892, 0.063877, -0.256887 ) 0.49264033
WF centre and spread 4 ( -0.295115, 0.028901, 0.382621 ) 0.50821189
Sum of centres and spreads ( 0.004671, -0.002736, 0.465798 ) 2.25257835
8 0.179E-01 2.2525783508 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.4510055 O_TOT= 2.2525784 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.1785285E-01 O_TOT= 0.1785285E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 9
WF centre and spread 1 ( 0.319124, -0.004253, 0.380453 ) 0.48354601
WF centre and spread 2 ( 0.004979, 0.086512, -0.003608 ) 0.64430774
WF centre and spread 3 ( -0.001649, -0.086303, -0.214636 ) 0.54359603
WF centre and spread 4 ( -0.327498, 0.006366, 0.301278 ) 0.56964770
Sum of centres and spreads ( -0.005044, 0.002322, 0.463487 ) 2.24109748
9 -0.115E-01 2.2410974792 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.4395246 O_TOT= 2.2410975 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.1148087E-01 O_TOT= -0.1148087E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 10
WF centre and spread 1 ( 0.299088, -0.015257, 0.304204 ) 0.59874494
WF centre and spread 2 ( -0.022731, -0.069775, 0.049509 ) 0.65417117
WF centre and spread 3 ( 0.024146, 0.050932, -0.267838 ) 0.48591015
WF centre and spread 4 ( -0.295752, 0.031440, 0.379728 ) 0.50888977
Sum of centres and spreads ( 0.004751, -0.002659, 0.465603 ) 2.24771603
10 0.662E-02 2.2477160311 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.4461431 O_TOT= 2.2477160 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.6618552E-02 O_TOT= 0.6618552E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 11
WF centre and spread 1 ( 0.318483, -0.004794, 0.380937 ) 0.48362072
WF centre and spread 2 ( 0.006300, 0.097457, -0.028939 ) 0.63515184
WF centre and spread 3 ( -0.001901, -0.097097, -0.188612 ) 0.55906935
WF centre and spread 4 ( -0.327965, 0.006410, 0.300379 ) 0.56927831
Sum of centres and spreads ( -0.005083, 0.001975, 0.463766 ) 2.24712022
11 -0.596E-03 2.2471202241 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.4455473 O_TOT= 2.2471202 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.5958071E-03 O_TOT= -0.5958071E-03 <-- DLTA
------------------------------------------------------------------------------
Cycle: 12
WF centre and spread 1 ( 0.301100, -0.012609, 0.306241 ) 0.59711015
WF centre and spread 2 ( -0.020555, -0.060509, 0.058329 ) 0.65698644
WF centre and spread 3 ( 0.021407, 0.037552, -0.276301 ) 0.48045885
WF centre and spread 4 ( -0.297153, 0.033125, 0.377147 ) 0.50882450
Sum of centres and spreads ( 0.004799, -0.002440, 0.465416 ) 2.24337994
12 -0.374E-02 2.2433799405 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.4418070 O_TOT= 2.2433799 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.3740284E-02 O_TOT= -0.3740284E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 13
WF centre and spread 1 ( 0.317894, -0.005531, 0.381324 ) 0.48368423
WF centre and spread 2 ( -0.004596, -0.107346, -0.152535 ) 0.57749110
WF centre and spread 3 ( 0.003126, 0.111818, -0.068314 ) 0.61433003
WF centre and spread 4 ( -0.321569, 0.002367, 0.303906 ) 0.57715493
Sum of centres and spreads ( -0.005146, 0.001308, 0.464381 ) 2.25266028
13 0.928E-02 2.2526602830 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.4510874 O_TOT= 2.2526603 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.9280342E-02 O_TOT= 0.9280342E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 14
WF centre and spread 1 ( 0.306045, -0.004787, 0.306803 ) 0.59408620
WF centre and spread 2 ( 0.012558, 0.024015, -0.283236 ) 0.47687435
WF centre and spread 3 ( -0.014056, -0.052391, 0.063596 ) 0.65769403
WF centre and spread 4 ( -0.299448, 0.030906, 0.377968 ) 0.50750678
Sum of centres and spreads ( 0.005099, -0.002256, 0.465132 ) 2.23616137
14 -0.165E-01 2.2361613664 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.4345885 O_TOT= 2.2361614 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.1649892E-01 O_TOT= -0.1649892E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 15
WF centre and spread 1 ( 0.316763, -0.012372, 0.380193 ) 0.48360673
WF centre and spread 2 ( -0.008165, -0.095755, -0.188559 ) 0.56055428
WF centre and spread 3 ( 0.006414, 0.106757, -0.031588 ) 0.62661048
WF centre and spread 4 ( -0.320227, 0.003712, 0.303916 ) 0.57871953
Sum of centres and spreads ( -0.005215, 0.002342, 0.463962 ) 2.24949102
15 0.133E-01 2.2494910155 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.4479181 O_TOT= 2.2494910 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.1332965E-01 O_TOT= 0.1332965E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 16
WF centre and spread 1 ( 0.306379, -0.007220, 0.305735 ) 0.59364461
WF centre and spread 2 ( 0.012722, 0.046785, -0.272851 ) 0.48402926
WF centre and spread 3 ( -0.016247, -0.069814, 0.051061 ) 0.65190440
WF centre and spread 4 ( -0.297759, 0.027445, 0.381478 ) 0.50923881
Sum of centres and spreads ( 0.005094, -0.002803, 0.465423 ) 2.23881708
16 -0.107E-01 2.2388170821 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.4372442 O_TOT= 2.2388171 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.1067393E-01 O_TOT= -0.1067393E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 17
WF centre and spread 1 ( 0.319109, -0.009581, 0.379163 ) 0.48336607
WF centre and spread 2 ( -0.006297, -0.083624, -0.218232 ) 0.54222831
WF centre and spread 3 ( 0.004661, 0.092546, -0.002125 ) 0.63975066
WF centre and spread 4 ( -0.322550, 0.003338, 0.304749 ) 0.57551712
Sum of centres and spreads ( -0.005077, 0.002680, 0.463555 ) 2.24086216
17 0.205E-02 2.2408621618 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.4392893 O_TOT= 2.2408622 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2045080E-02 O_TOT= 0.2045080E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 18
WF centre and spread 1 ( 0.304549, -0.009699, 0.305418 ) 0.59501783
WF centre and spread 2 ( 0.016457, 0.067637, -0.256264 ) 0.49317922
WF centre and spread 3 ( -0.018379, -0.085004, 0.033421 ) 0.64535339
WF centre and spread 4 ( -0.297698, 0.024011, 0.383368 ) 0.51088193
Sum of centres and spreads ( 0.004930, -0.003056, 0.465942 ) 2.24443237
18 0.357E-02 2.2444323692 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.4428595 O_TOT= 2.2444324 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.3570207E-02 O_TOT= 0.3570207E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 19
WF centre and spread 1 ( 0.320658, -0.006574, 0.378679 ) 0.48383931
WF centre and spread 2 ( -0.004078, -0.070807, -0.239730 ) 0.52786108
WF centre and spread 3 ( 0.003306, 0.076446, 0.019092 ) 0.64899840
WF centre and spread 4 ( -0.324830, 0.003524, 0.305213 ) 0.57235711
Sum of centres and spreads ( -0.004945, 0.002589, 0.463253 ) 2.23305590
19 -0.114E-01 2.2330559024 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.4314830 O_TOT= 2.2330559 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.1137647E-01 O_TOT= -0.1137647E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 20
WF centre and spread 1 ( 0.302674, -0.012440, 0.304706 ) 0.59623535
WF centre and spread 2 ( 0.020511, 0.085836, -0.234946 ) 0.50483362
WF centre and spread 3 ( -0.019389, -0.096029, 0.011501 ) 0.63881697
WF centre and spread 4 ( -0.299066, 0.019696, 0.385124 ) 0.51075399
Sum of centres and spreads ( 0.004731, -0.002937, 0.466384 ) 2.25063992
20 0.176E-01 2.2506399213 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.4490670 O_TOT= 2.2506399 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.1758402E-01 O_TOT= 0.1758402E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 21
WF centre and spread 1 ( 0.321040, -0.003852, 0.378927 ) 0.48491058
WF centre and spread 2 ( -0.001654, -0.057677, -0.255671 ) 0.51644701
WF centre and spread 3 ( 0.002442, 0.059011, 0.034840 ) 0.65568583
WF centre and spread 4 ( -0.326679, 0.004714, 0.304957 ) 0.56982036
Sum of centres and spreads ( -0.004850, 0.002197, 0.463053 ) 2.22686377
21 -0.238E-01 2.2268637737 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.4252909 O_TOT= 2.2268638 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2377615E-01 O_TOT= -0.2377615E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 22
WF centre and spread 1 ( 0.300964, -0.015299, 0.303557 ) 0.59711450
WF centre and spread 2 ( 0.024617, 0.102192, -0.208016 ) 0.51943428
WF centre and spread 3 ( -0.019676, -0.104307, -0.015282 ) 0.63127607
WF centre and spread 4 ( -0.301385, 0.014948, 0.386417 ) 0.50929178
Sum of centres and spreads ( 0.004520, -0.002465, 0.466676 ) 2.25711664
22 0.303E-01 2.2571166412 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.4555437 O_TOT= 2.2571166 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.3025287E-01 O_TOT= 0.3025287E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 23
WF centre and spread 1 ( 0.320614, -0.001880, 0.379572 ) 0.48612698
WF centre and spread 2 ( 0.000533, -0.043256, -0.267961 ) 0.50732255
WF centre and spread 3 ( 0.001610, 0.039802, 0.047155 ) 0.66040086
WF centre and spread 4 ( -0.327547, 0.006903, 0.304149 ) 0.56851582
Sum of centres and spreads ( -0.004790, 0.001569, 0.462915 ) 2.22236621
23 -0.348E-01 2.2223662058 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.4207933 O_TOT= 2.2223662 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.3475044E-01 O_TOT= -0.3475044E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 24
WF centre and spread 1 ( 0.299917, -0.018049, 0.302004 ) 0.59727498
WF centre and spread 2 ( -0.021406, -0.112359, -0.050830 ) 0.61831224
WF centre and spread 3 ( 0.030143, 0.114759, -0.171375 ) 0.54386183
WF centre and spread 4 ( -0.304226, 0.014017, 0.386668 ) 0.50405274
Sum of centres and spreads ( 0.004428, -0.001632, 0.466468 ) 2.26350178
24 0.411E-01 2.2635017806 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.4619289 O_TOT= 2.2635018 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.4113557E-01 O_TOT= 0.4113557E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 25
WF centre and spread 1 ( 0.323090, -0.006392, 0.376254 ) 0.48237083
WF centre and spread 2 ( 0.001693, 0.028133, 0.054272 ) 0.66177332
WF centre and spread 3 ( -0.003031, -0.028672, -0.273184 ) 0.50798125
WF centre and spread 4 ( -0.326543, 0.008104, 0.305002 ) 0.56928019
Sum of centres and spreads ( -0.004791, 0.001173, 0.462344 ) 2.22140558
25 -0.421E-01 2.2214055840 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.4198327 O_TOT= 2.2214056 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.4209620E-01 O_TOT= -0.4209620E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 26
WF centre and spread 1 ( 0.296174, -0.023687, 0.296261 ) 0.59949077
WF centre and spread 2 ( -0.025345, -0.096310, -0.008746 ) 0.63982439
WF centre and spread 3 ( 0.031516, 0.098695, -0.209911 ) 0.52077749
WF centre and spread 4 ( -0.297906, 0.019068, 0.388570 ) 0.50465101
Sum of centres and spreads ( 0.004439, -0.002234, 0.466172 ) 2.26474367
26 0.433E-01 2.2647436679 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.4631708 O_TOT= 2.2647437 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.4333808E-01 O_TOT= 0.4333808E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 27
WF centre and spread 1 ( 0.321221, -0.004602, 0.378435 ) 0.48290044
WF centre and spread 2 ( 0.002707, 0.050512, 0.040811 ) 0.65827976
WF centre and spread 3 ( -0.002168, -0.051121, -0.259921 ) 0.51573756
WF centre and spread 4 ( -0.326678, 0.007145, 0.303387 ) 0.56990389
Sum of centres and spreads ( -0.004918, 0.001934, 0.462712 ) 2.22682165
27 -0.379E-01 2.2268216530 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.4252488 O_TOT= 2.2268217 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.3792201E-01 O_TOT= -0.3792201E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 28
WF centre and spread 1 ( 0.294708, -0.021907, 0.297948 ) 0.60150826
WF centre and spread 2 ( -0.025252, -0.086684, 0.018213 ) 0.64738880
WF centre and spread 3 ( 0.030533, 0.081690, -0.236582 ) 0.50465829
WF centre and spread 4 ( -0.295465, 0.024293, 0.386462 ) 0.50645170
Sum of centres and spreads ( 0.004523, -0.002609, 0.466042 ) 2.26000705
28 0.332E-01 2.2600070507 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.4584342 O_TOT= 2.2600071 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.3318540E-01 O_TOT= 0.3318540E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 29
WF centre and spread 1 ( 0.320123, -0.004074, 0.379561 ) 0.48327974
WF centre and spread 2 ( 0.003651, 0.069251, 0.022473 ) 0.65285537
WF centre and spread 3 ( -0.001729, -0.069375, -0.241337 ) 0.52723698
WF centre and spread 4 ( -0.327031, 0.006525, 0.302388 ) 0.56989439
Sum of centres and spreads ( -0.004987, 0.002327, 0.463084 ) 2.23326648
29 -0.267E-01 2.2332664795 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.4316936 O_TOT= 2.2332665 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2674057E-01 O_TOT= -0.2674057E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 30
WF centre and spread 1 ( 0.296438, -0.018828, 0.301016 ) 0.60064037
WF centre and spread 2 ( -0.024441, -0.079072, 0.035256 ) 0.65093194
WF centre and spread 3 ( 0.027659, 0.066981, -0.253794 ) 0.49445453
WF centre and spread 4 ( -0.295011, 0.028189, 0.383369 ) 0.50794325
Sum of centres and spreads ( 0.004645, -0.002730, 0.465847 ) 2.25397009
30 0.207E-01 2.2539700874 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.4523972 O_TOT= 2.2539701 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2070361E-01 O_TOT= 0.2070361E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 31
WF centre and spread 1 ( 0.319289, -0.004144, 0.380319 ) 0.48350978
WF centre and spread 2 ( 0.004696, 0.083633, 0.001598 ) 0.64609779
WF centre and spread 3 ( -0.001616, -0.083494, -0.219979 ) 0.54034447
WF centre and spread 4 ( -0.327404, 0.006362, 0.301479 ) 0.56971378
Sum of centres and spreads ( -0.005035, 0.002357, 0.463417 ) 2.23966583
31 -0.143E-01 2.2396658286 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.4380929 O_TOT= 2.2396658 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.1430426E-01 O_TOT= -0.1430426E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 32
WF centre and spread 1 ( 0.298598, -0.015894, 0.303670 ) 0.59912160
WF centre and spread 2 ( -0.023122, -0.071620, 0.047191 ) 0.65357097
WF centre and spread 3 ( 0.024789, 0.053886, -0.265585 ) 0.48730929
WF centre and spread 4 ( -0.295529, 0.030940, 0.380373 ) 0.50879422
Sum of centres and spreads ( 0.004735, -0.002688, 0.465648 ) 2.24879608
32 0.913E-02 2.2487960847 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.4472232 O_TOT= 2.2487961 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.9130256E-02 O_TOT= 0.9130256E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 33
WF centre and spread 1 ( 0.318624, -0.004643, 0.380837 ) 0.48360588
WF centre and spread 2 ( 0.005973, 0.095129, -0.022612 ) 0.63751831
WF centre and spread 3 ( -0.001826, -0.094801, -0.195109 ) 0.55526519
WF centre and spread 4 ( -0.327845, 0.006400, 0.300588 ) 0.56938007
Sum of centres and spreads ( -0.005074, 0.002084, 0.463704 ) 2.24576945
33 -0.303E-02 2.2457694491 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4441966 O_TOT= 2.2457694 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.3026636E-02 O_TOT= -0.3026636E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 34
WF centre and spread 1 ( 0.300642, -0.013211, 0.305804 ) 0.59749578
WF centre and spread 2 ( -0.021144, -0.062877, 0.056464 ) 0.65629861
WF centre and spread 3 ( 0.022045, 0.040768, -0.274516 ) 0.48163743
WF centre and spread 4 ( -0.296753, 0.032815, 0.377707 ) 0.50891878
Sum of centres and spreads ( 0.004791, -0.002505, 0.465458 ) 2.24435059
34 -0.142E-02 2.2443505922 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4427777 O_TOT= 2.2443506 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.1418857E-02 O_TOT= -0.1418857E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 35
WF centre and spread 1 ( 0.318027, -0.005350, 0.381241 ) 0.48366721
WF centre and spread 2 ( -0.004585, -0.105797, -0.161017 ) 0.57280910
WF centre and spread 3 ( 0.003008, 0.110320, -0.059899 ) 0.61807077
WF centre and spread 4 ( -0.321588, 0.002351, 0.304004 ) 0.57709875
Sum of centres and spreads ( -0.005138, 0.001524, 0.464330 ) 2.25164582
35 0.730E-02 2.2516458223 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4500729 O_TOT= 2.2516458 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.7295230E-02 O_TOT= 0.7295230E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 36
WF centre and spread 1 ( 0.305629, -0.005301, 0.306698 ) 0.59448867
WF centre and spread 2 ( 0.013161, 0.028954, -0.281538 ) 0.47776003
WF centre and spread 3 ( -0.014908, -0.056732, 0.061710 ) 0.65643078
WF centre and spread 4 ( -0.298793, 0.030668, 0.378356 ) 0.50835998
Sum of centres and spreads ( 0.005088, -0.002411, 0.465225 ) 2.23703946
36 -0.146E-01 2.2370394640 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4354666 O_TOT= 2.2370395 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.1460636E-01 O_TOT= -0.1460636E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 37
WF centre and spread 1 ( 0.317342, -0.011840, 0.379892 ) 0.48345847
WF centre and spread 2 ( -0.007887, -0.093311, -0.195644 ) 0.55632218
WF centre and spread 3 ( 0.005951, 0.104076, -0.024550 ) 0.62972236
WF centre and spread 4 ( -0.320592, 0.003537, 0.304172 ) 0.57819256
Sum of centres and spreads ( -0.005186, 0.002461, 0.463871 ) 2.24769557
37 0.107E-01 2.2476955661 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4461227 O_TOT= 2.2476956 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.1065610E-01 O_TOT= 0.1065610E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 38
WF centre and spread 1 ( 0.306019, -0.007700, 0.305657 ) 0.59394352
WF centre and spread 2 ( 0.013409, 0.051469, -0.269754 ) 0.48577071
WF centre and spread 3 ( -0.016865, -0.073551, 0.047755 ) 0.65046357
WF centre and spread 4 ( -0.297494, 0.026888, 0.381875 ) 0.50980829
Sum of centres and spreads ( 0.005070, -0.002894, 0.465533 ) 2.23998609
38 -0.771E-02 2.2399860943 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4384132 O_TOT= 2.2399861 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.7709472E-02 O_TOT= -0.7709472E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 39
WF centre and spread 1 ( 0.319524, -0.008967, 0.378995 ) 0.48339213
WF centre and spread 2 ( -0.005875, -0.080905, -0.223400 ) 0.53888398
WF centre and spread 3 ( 0.004318, 0.089272, 0.002984 ) 0.64196505
WF centre and spread 4 ( -0.323015, 0.003292, 0.304902 ) 0.57486729
Sum of centres and spreads ( -0.005048, 0.002693, 0.463481 ) 2.23910846
39 -0.878E-03 2.2391084614 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4375356 O_TOT= 2.2391085 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.8776329E-03 O_TOT= -0.8776329E-03 <-- DLTA
------------------------------------------------------------------------------
Cycle: 40
WF centre and spread 1 ( 0.304157, -0.010257, 0.305291 ) 0.59529379
WF centre and spread 2 ( 0.017275, 0.071715, -0.252115 ) 0.49546780
WF centre and spread 3 ( -0.018679, -0.087672, 0.029092 ) 0.64396515
WF centre and spread 4 ( -0.297862, 0.023153, 0.383777 ) 0.51099699
Sum of centres and spreads ( 0.004892, -0.003061, 0.466045 ) 2.24572373
40 0.662E-02 2.2457237286 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4441508 O_TOT= 2.2457237 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.6615267E-02 O_TOT= 0.6615267E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 41
WF centre and spread 1 ( 0.320830, -0.005954, 0.378679 ) 0.48402834
WF centre and spread 2 ( -0.003566, -0.068058, -0.243505 ) 0.52521849
WF centre and spread 3 ( 0.003092, 0.072852, 0.022813 ) 0.65060540
WF centre and spread 4 ( -0.325278, 0.003687, 0.305216 ) 0.57174414
Sum of centres and spreads ( -0.004922, 0.002527, 0.463203 ) 2.23159637
41 -0.141E-01 2.2315963666 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4300235 O_TOT= 2.2315964 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.1412736E-01 O_TOT= -0.1412736E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 42
WF centre and spread 1 ( 0.302284, -0.013045, 0.304500 ) 0.59646039
WF centre and spread 2 ( 0.021398, 0.089439, -0.229764 ) 0.50764907
WF centre and spread 3 ( -0.019499, -0.097975, 0.006283 ) 0.63735611
WF centre and spread 4 ( -0.299498, 0.018714, 0.385442 ) 0.51054038
Sum of centres and spreads ( 0.004685, -0.002867, 0.466461 ) 2.25200594
42 0.204E-01 2.2520059443 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4504331 O_TOT= 2.2520059 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2040958E-01 O_TOT= 0.2040958E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 43
WF centre and spread 1 ( 0.321000, -0.003361, 0.379043 ) 0.48517398
WF centre and spread 2 ( -0.001156, -0.054764, -0.258549 ) 0.51432622
WF centre and spread 3 ( 0.002283, 0.055106, 0.037704 ) 0.65684431
WF centre and spread 4 ( -0.326962, 0.005102, 0.304822 ) 0.56942324
Sum of centres and spreads ( -0.004835, 0.002083, 0.463020 ) 2.22576776
43 -0.262E-01 2.2257677555 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4241949 O_TOT= 2.2257678 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2623819E-01 O_TOT= -0.2623819E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 44
WF centre and spread 1 ( 0.300664, -0.015902, 0.303255 ) 0.59722537
WF centre and spread 2 ( 0.025437, 0.105503, -0.201284 ) 0.52307592
WF centre and spread 3 ( -0.019674, -0.105818, -0.021882 ) 0.62933594
WF centre and spread 4 ( -0.301949, 0.013903, 0.386622 ) 0.50884797
Sum of centres and spreads ( 0.004478, -0.002314, 0.466712 ) 2.25848520
44 0.327E-01 2.2584852015 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4569123 O_TOT= 2.2584852 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.3271745E-01 O_TOT= 0.3271745E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 45
WF centre and spread 1 ( 0.320470, -0.001572, 0.379726 ) 0.48635791
WF centre and spread 2 ( 0.000932, -0.039874, -0.270191 ) 0.50565940
WF centre and spread 3 ( 0.001377, 0.035378, 0.049419 ) 0.66116321
WF centre and spread 4 ( -0.327559, 0.007474, 0.303937 ) 0.56844118
Sum of centres and spreads ( -0.004780, 0.001405, 0.462891 ) 2.22162170
45 -0.369E-01 2.2216216964 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4200488 O_TOT= 2.2216217 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.3686351E-01 O_TOT= -0.3686351E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 46
WF centre and spread 1 ( 0.299851, -0.018592, 0.301642 ) 0.59716178
WF centre and spread 2 ( -0.021506, -0.113453, -0.059862 ) 0.61490358
WF centre and spread 3 ( 0.030611, 0.117557, -0.162157 ) 0.54869859
WF centre and spread 4 ( -0.304557, 0.013117, 0.386856 ) 0.50382781
Sum of centres and spreads ( 0.004398, -0.001370, 0.466479 ) 2.26459176
46 0.430E-01 2.2645917610 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4630189 O_TOT= 2.2645918 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.4297006E-01 O_TOT= 0.4297006E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 47
WF centre and spread 1 ( 0.323419, -0.006260, 0.375940 ) 0.48220143
WF centre and spread 2 ( 0.001311, 0.022921, 0.056104 ) 0.66227280
WF centre and spread 3 ( -0.003049, -0.023944, -0.274972 ) 0.50690580
WF centre and spread 4 ( -0.326455, 0.008247, 0.305219 ) 0.56928218
Sum of centres and spreads ( -0.004773, 0.000963, 0.462291 ) 2.22066220
47 -0.439E-01 2.2206621991 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4190893 O_TOT= 2.2206622 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.4392956E-01 O_TOT= -0.4392956E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 48
WF centre and spread 1 ( 0.296614, -0.023917, 0.296018 ) 0.59898983
WF centre and spread 2 ( -0.025361, -0.098348, -0.015622 ) 0.63761902
WF centre and spread 3 ( 0.031643, 0.102183, -0.203076 ) 0.52480186
WF centre and spread 4 ( -0.298467, 0.017976, 0.388872 ) 0.50428518
Sum of centres and spreads ( 0.004428, -0.002106, 0.466192 ) 2.26569589
48 0.450E-01 2.2656958923 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4641230 O_TOT= 2.2656959 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.4503369E-01 O_TOT= 0.4503369E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 49
WF centre and spread 1 ( 0.321476, -0.004718, 0.378165 ) 0.48278511
WF centre and spread 2 ( 0.002483, 0.046148, 0.044005 ) 0.65918327
WF centre and spread 3 ( -0.002268, -0.046945, -0.263122 ) 0.51376366
WF centre and spread 4 ( -0.326595, 0.007319, 0.303589 ) 0.56990690
Sum of centres and spreads ( -0.004903, 0.001804, 0.462637 ) 2.22563894
49 -0.401E-01 2.2256389374 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4240660 O_TOT= 2.2256389 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.4005695E-01 O_TOT= -0.4005695E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 50
WF centre and spread 1 ( 0.294509, -0.022487, 0.297343 ) 0.60152846
WF centre and spread 2 ( -0.025363, -0.088326, 0.013884 ) 0.64640967
WF centre and spread 3 ( 0.031062, 0.084887, -0.232185 ) 0.50724542
WF centre and spread 4 ( -0.295711, 0.023368, 0.387035 ) 0.50609185
Sum of centres and spreads ( 0.004498, -0.002557, 0.466077 ) 2.26127540
50 0.356E-01 2.2612753985 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4597025 O_TOT= 2.2612754 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.3563646E-01 O_TOT= 0.3563646E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 51
WF centre and spread 1 ( 0.320321, -0.004128, 0.379366 ) 0.48320495
WF centre and spread 2 ( 0.003463, 0.065938, 0.026322 ) 0.65403517
WF centre and spread 3 ( -0.001801, -0.066132, -0.245252 ) 0.52482665
WF centre and spread 4 ( -0.326958, 0.006603, 0.302576 ) 0.56991518
Sum of centres and spreads ( -0.004975, 0.002281, 0.463012 ) 2.23198196
51 -0.293E-01 2.2319819579 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4304091 O_TOT= 2.2319820 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2929344E-01 O_TOT= -0.2929344E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 52
WF centre and spread 1 ( 0.296015, -0.019445, 0.300419 ) 0.60090588
WF centre and spread 2 ( -0.024641, -0.080507, 0.032412 ) 0.65036137
WF centre and spread 3 ( 0.028250, 0.069711, -0.250937 ) 0.49615397
WF centre and spread 4 ( -0.295001, 0.027521, 0.383993 ) 0.50769356
Sum of centres and spreads ( 0.004623, -0.002721, 0.465887 ) 2.25511477
52 0.231E-01 2.2551147691 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4535419 O_TOT= 2.2551148 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2313281E-01 O_TOT= 0.2313281E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 53
WF centre and spread 1 ( 0.319436, -0.004085, 0.380194 ) 0.48347828
WF centre and spread 2 ( 0.004471, 0.081061, 0.005920 ) 0.64754850
WF centre and spread 3 ( -0.001607, -0.080970, -0.224414 ) 0.53763630
WF centre and spread 4 ( -0.327327, 0.006370, 0.301654 ) 0.56976120
Sum of centres and spreads ( -0.005027, 0.002376, 0.463355 ) 2.23842427
53 -0.167E-01 2.2384242718 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4368514 O_TOT= 2.2384243 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.1669050E-01 O_TOT= -0.1669050E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 54
WF centre and spread 1 ( 0.298177, -0.016449, 0.303192 ) 0.59943545
WF centre and spread 2 ( -0.023427, -0.073148, 0.045096 ) 0.65306088
WF centre and spread 3 ( 0.025341, 0.056418, -0.263541 ) 0.48856849
WF centre and spread 4 ( -0.295371, 0.030472, 0.380939 ) 0.50868109
Sum of centres and spreads ( 0.004720, -0.002707, 0.465687 ) 2.24974591
54 0.113E-01 2.2497459139 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4481730 O_TOT= 2.2497459 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.1132164E-01 O_TOT= 0.1132164E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 55
WF centre and spread 1 ( 0.318748, -0.004524, 0.380747 ) 0.48359222
WF centre and spread 2 ( 0.005702, 0.093042, -0.017452 ) 0.63941019
WF centre and spread 3 ( -0.001768, -0.092744, -0.200409 ) 0.55213025
WF centre and spread 4 ( -0.327749, 0.006389, 0.300765 ) 0.56945939
Sum of centres and spreads ( -0.005067, 0.002163, 0.463651 ) 2.24459205
55 -0.515E-02 2.2445920466 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4430192 O_TOT= 2.2445920 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.5153867E-02 O_TOT= -0.5153867E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 56
WF centre and spread 1 ( 0.300248, -0.013729, 0.305415 ) 0.59782195
WF centre and spread 2 ( -0.021602, -0.064779, 0.054788 ) 0.65573068
WF centre and spread 3 ( 0.022587, 0.043444, -0.272913 ) 0.48268135
WF centre and spread 4 ( -0.296450, 0.032510, 0.378205 ) 0.50895885
Sum of centres and spreads ( 0.004782, -0.002554, 0.465495 ) 2.24519283
56 0.601E-03 2.2451928261 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4436199 O_TOT= 2.2451928 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.6007795E-03 O_TOT= 0.6007795E-03 <-- DLTA
------------------------------------------------------------------------------
Cycle: 57
WF centre and spread 1 ( 0.318142, -0.005199, 0.381167 ) 0.48365428
WF centre and spread 2 ( -0.004555, -0.104303, -0.167895 ) 0.56896276
WF centre and spread 3 ( 0.002911, 0.108859, -0.053072 ) 0.62105507
WF centre and spread 4 ( -0.321629, 0.002334, 0.304081 ) 0.57702213
Sum of centres and spreads ( -0.005131, 0.001691, 0.464281 ) 2.25069424
57 0.550E-02 2.2506942387 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4491213 O_TOT= 2.2506942 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.5501413E-02 O_TOT= 0.5501413E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 58
WF centre and spread 1 ( 0.305277, -0.005747, 0.306602 ) 0.59482190
WF centre and spread 2 ( 0.013687, 0.033044, -0.279887 ) 0.47864158
WF centre and spread 3 ( -0.015568, -0.060197, 0.059869 ) 0.65535325
WF centre and spread 4 ( -0.298319, 0.030373, 0.378723 ) 0.50900239
Sum of centres and spreads ( 0.005077, -0.002528, 0.465307 ) 2.23781912
58 -0.129E-01 2.2378191189 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4362462 O_TOT= 2.2378191 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.1287512E-01 O_TOT= -0.1287512E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 59
WF centre and spread 1 ( 0.317814, -0.011357, 0.379661 ) 0.48336454
WF centre and spread 2 ( -0.007615, -0.091214, -0.201189 ) 0.55294719
WF centre and spread 3 ( 0.005575, 0.101709, -0.019049 ) 0.63215353
WF centre and spread 4 ( -0.320935, 0.003402, 0.304374 ) 0.57770411
Sum of centres and spreads ( -0.005161, 0.002540, 0.463797 ) 2.24616938
59 0.835E-02 2.2461693750 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4445965 O_TOT= 2.2461694 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.8350256E-02 O_TOT= 0.8350256E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 60
WF centre and spread 1 ( 0.305706, -0.008113, 0.305591 ) 0.59419547
WF centre and spread 2 ( 0.014016, 0.055252, -0.266999 ) 0.48730708
WF centre and spread 3 ( -0.017317, -0.076452, 0.044820 ) 0.64927612
WF centre and spread 4 ( -0.297359, 0.026359, 0.382214 ) 0.51020195
Sum of centres and spreads ( 0.005046, -0.002954, 0.465626 ) 2.24098061
60 -0.519E-02 2.2409806139 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4394077 O_TOT= 2.2409806 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.5188761E-02 O_TOT= -0.5188761E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 61
WF centre and spread 1 ( 0.319835, -0.008444, 0.378882 ) 0.48344402
WF centre and spread 2 ( -0.005503, -0.078648, -0.227414 ) 0.53624282
WF centre and spread 3 ( 0.004056, 0.086498, 0.006947 ) 0.64368657
WF centre and spread 4 ( -0.323412, 0.003283, 0.305008 ) 0.57431580
Sum of centres and spreads ( -0.005024, 0.002690, 0.463424 ) 2.23768921
61 -0.329E-02 2.2376892119 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4361163 O_TOT= 2.2376892 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.3291402E-02 O_TOT= -0.3291402E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 62
WF centre and spread 1 ( 0.303828, -0.010730, 0.305178 ) 0.59551666
WF centre and spread 2 ( 0.017972, 0.075000, -0.248526 ) 0.49743772
WF centre and spread 3 ( -0.018890, -0.089737, 0.025373 ) 0.64282009
WF centre and spread 4 ( -0.298052, 0.022415, 0.384103 ) 0.51103179
Sum of centres and spreads ( 0.004858, -0.003052, 0.466127 ) 2.24680626
62 0.912E-02 2.2468062598 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4452334 O_TOT= 2.2468063 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.9117048E-02 O_TOT= 0.9117048E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 63
WF centre and spread 1 ( 0.320933, -0.005454, 0.378703 ) 0.48420373
WF centre and spread 2 ( -0.003137, -0.065771, -0.246458 ) 0.52312443
WF centre and spread 3 ( 0.002931, 0.069833, 0.025725 ) 0.65185555
WF centre and spread 4 ( -0.325630, 0.003859, 0.305194 ) 0.57126217
Sum of centres and spreads ( -0.004904, 0.002467, 0.463165 ) 2.23044588
63 -0.164E-01 2.2304458839 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4288730 O_TOT= 2.2304459 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.1636038E-01 O_TOT= -0.1636038E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 64
WF centre and spread 1 ( 0.301969, -0.013548, 0.304314 ) 0.59663326
WF centre and spread 2 ( 0.022131, 0.092366, -0.225273 ) 0.51008601
WF centre and spread 3 ( -0.019568, -0.099503, 0.001790 ) 0.63610403
WF centre and spread 4 ( -0.299884, 0.017888, 0.385689 ) 0.51032105
Sum of centres and spreads ( 0.004648, -0.002797, 0.466519 ) 2.25314434
64 0.227E-01 2.2531443382 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4515714 O_TOT= 2.2531443 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2269845E-01 O_TOT= 0.2269845E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 65
WF centre and spread 1 ( 0.320942, -0.002983, 0.379151 ) 0.48539350
WF centre and spread 2 ( -0.000754, -0.052301, -0.260817 ) 0.51264537
WF centre and spread 3 ( 0.002148, 0.051808, 0.039969 ) 0.65773891
WF centre and spread 4 ( -0.327160, 0.005456, 0.304692 ) 0.56914036
Sum of centres and spreads ( -0.004824, 0.001981, 0.462994 ) 2.22491815
65 -0.282E-01 2.2249181467 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4233453 O_TOT= 2.2249181 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2822619E-01 O_TOT= -0.2822619E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 66
WF centre and spread 1 ( 0.300442, -0.016395, 0.302992 ) 0.59728986
WF centre and spread 2 ( 0.026088, 0.108197, -0.195378 ) 0.52626559
WF centre and spread 3 ( -0.019658, -0.107005, -0.027653 ) 0.62759204
WF centre and spread 4 ( -0.302428, 0.013031, 0.386772 ) 0.50845170
Sum of centres and spreads ( 0.004444, -0.002173, 0.466734 ) 2.25959919
66 0.347E-01 2.2595991876 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4580263 O_TOT= 2.2595992 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.3468104E-01 O_TOT= 0.3468104E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 67
WF centre and spread 1 ( 0.320345, -0.001346, 0.379853 ) 0.48653458
WF centre and spread 2 ( 0.001240, -0.036963, -0.271935 ) 0.50436215
WF centre and spread 3 ( 0.001158, 0.031604, 0.051194 ) 0.66172627
WF centre and spread 4 ( -0.327516, 0.007966, 0.303759 ) 0.56843988
Sum of centres and spreads ( -0.004772, 0.001261, 0.462871 ) 2.22106288
67 -0.385E-01 2.2210628760 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4194900 O_TOT= 2.2210629 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.3853631E-01 O_TOT= -0.3853631E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 68
WF centre and spread 1 ( 0.299854, -0.019021, 0.301341 ) 0.59701661
WF centre and spread 2 ( -0.021574, -0.114206, -0.067779 ) 0.61179636
WF centre and spread 3 ( 0.030914, 0.119724, -0.154084 ) 0.55289985
WF centre and spread 4 ( -0.304817, 0.012370, 0.387001 ) 0.50365131
Sum of centres and spreads ( 0.004377, -0.001133, 0.466479 ) 2.26536412
68 0.443E-01 2.2653641214 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4637912 O_TOT= 2.2653641 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.4430125E-01 O_TOT= 0.4430125E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 69
WF centre and spread 1 ( 0.323692, -0.006132, 0.375681 ) 0.48205910
WF centre and spread 2 ( 0.000978, 0.018432, 0.057401 ) 0.66260750
WF centre and spread 3 ( -0.003056, -0.019881, -0.276229 ) 0.50616714
WF centre and spread 4 ( -0.326373, 0.008357, 0.305399 ) 0.56929472
Sum of centres and spreads ( -0.004759, 0.000777, 0.462251 ) 2.22012847
69 -0.452E-01 2.2201284698 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4185556 O_TOT= 2.2201285 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.4523565E-01 O_TOT= -0.4523565E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 70
WF centre and spread 1 ( 0.297128, -0.024019, 0.295909 ) 0.59845596
WF centre and spread 2 ( -0.025344, -0.100141, -0.022011 ) 0.63542885
WF centre and spread 3 ( 0.031635, 0.105151, -0.196765 ) 0.52851776
WF centre and spread 4 ( -0.298996, 0.017028, 0.389072 ) 0.50398162
Sum of centres and spreads ( 0.004423, -0.001981, 0.466204 ) 2.26638418
70 0.463E-01 2.2663841799 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4648113 O_TOT= 2.2663842 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.4625571E-01 O_TOT= 0.4625571E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 71
WF centre and spread 1 ( 0.321700, -0.004815, 0.377927 ) 0.48268568
WF centre and spread 2 ( 0.002276, 0.042225, 0.046589 ) 0.65990200
WF centre and spread 3 ( -0.002346, -0.043212, -0.265706 ) 0.51216866
WF centre and spread 4 ( -0.326520, 0.007479, 0.303764 ) 0.56990941
Sum of centres and spreads ( -0.004889, 0.001677, 0.462575 ) 2.22466576
71 -0.417E-01 2.2246657571 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4230929 O_TOT= 2.2246658 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.4171842E-01 O_TOT= -0.4171842E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 72
WF centre and spread 1 ( 0.294423, -0.022951, 0.296856 ) 0.60147020
WF centre and spread 2 ( -0.025444, -0.089806, 0.009813 ) 0.64543256
WF centre and spread 3 ( 0.031477, 0.087722, -0.228062 ) 0.50967405
WF centre and spread 4 ( -0.295979, 0.022531, 0.387499 ) 0.50577247
Sum of centres and spreads ( 0.004477, -0.002504, 0.466106 ) 2.26234928
72 0.377E-01 2.2623492820 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4607764 O_TOT= 2.2623493 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.3768352E-01 O_TOT= 0.3768352E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 73
WF centre and spread 1 ( 0.320502, -0.004195, 0.379183 ) 0.48313205
WF centre and spread 2 ( 0.003304, 0.062932, 0.029567 ) 0.65501293
WF centre and spread 3 ( -0.001876, -0.063194, -0.248543 ) 0.52280157
WF centre and spread 4 ( -0.326895, 0.006686, 0.302740 ) 0.56992890
Sum of centres and spreads ( -0.004965, 0.002230, 0.462948 ) 2.23087545
73 -0.315E-01 2.2308754506 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4293026 O_TOT= 2.2308755 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.3147383E-01 O_TOT= -0.3147383E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 74
WF centre and spread 1 ( 0.295662, -0.019983, 0.299889 ) 0.60111458
WF centre and spread 2 ( -0.024798, -0.081756, 0.029785 ) 0.64983819
WF centre and spread 3 ( 0.028762, 0.072125, -0.248286 ) 0.49772423
WF centre and spread 4 ( -0.295023, 0.026906, 0.384534 ) 0.50745726
Sum of centres and spreads ( 0.004602, -0.002707, 0.465921 ) 2.25613425
74 0.253E-01 2.2561342496 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4545614 O_TOT= 2.2561342 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2525880E-01 O_TOT= 0.2525880E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 75
WF centre and spread 1 ( 0.319569, -0.004050, 0.380078 ) 0.48344600
WF centre and spread 2 ( 0.004285, 0.078748, 0.009559 ) 0.64874975
WF centre and spread 3 ( -0.001610, -0.078700, -0.228143 ) 0.53535142
WF centre and spread 4 ( -0.327262, 0.006384, 0.301806 ) 0.56979765
Sum of centres and spreads ( -0.005019, 0.002382, 0.463301 ) 2.23734481
75 -0.188E-01 2.2373448103 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4357719 O_TOT= 2.2373448 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.1878944E-01 O_TOT= -0.1878944E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 76
WF centre and spread 1 ( 0.297810, -0.016936, 0.302763 ) 0.59970316
WF centre and spread 2 ( -0.023671, -0.074434, 0.043201 ) 0.65262185
WF centre and spread 3 ( 0.025822, 0.058610, -0.261682 ) 0.48970431
WF centre and spread 4 ( -0.295255, 0.030041, 0.381438 ) 0.50856167
Sum of centres and spreads ( 0.004707, -0.002720, 0.465721 ) 2.25059099
76 0.132E-01 2.2505909872 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4490181 O_TOT= 2.2505910 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.1324618E-01 O_TOT= 0.1324618E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 77
WF centre and spread 1 ( 0.318856, -0.004427, 0.380665 ) 0.48357894
WF centre and spread 2 ( 0.005476, 0.091174, -0.013175 ) 0.64095273
WF centre and spread 3 ( -0.001723, -0.090905, -0.204804 ) 0.54951107
WF centre and spread 4 ( -0.327670, 0.006379, 0.300918 ) 0.56952224
Sum of centres and spreads ( -0.005061, 0.002220, 0.463603 ) 2.24356499
77 -0.703E-02 2.2435649927 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4419921 O_TOT= 2.2435650 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.7025995E-02 O_TOT= -0.7025995E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 78
WF centre and spread 1 ( 0.299905, -0.014179, 0.305068 ) 0.59810078
WF centre and spread 2 ( -0.021967, -0.066337, 0.053286 ) 0.65525509
WF centre and spread 3 ( 0.023052, 0.045705, -0.271473 ) 0.48360783
WF centre and spread 4 ( -0.296215, 0.032221, 0.378646 ) 0.50896606
Sum of centres and spreads ( 0.004774, -0.002590, 0.465527 ) 2.24592977
78 0.236E-02 2.2459297719 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4443569 O_TOT= 2.2459298 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2364779E-02 O_TOT= 0.2364779E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 79
WF centre and spread 1 ( 0.318242, -0.005073, 0.381102 ) 0.48364391
WF centre and spread 2 ( -0.004516, -0.102908, -0.173550 ) 0.56576903
WF centre and spread 3 ( 0.002830, 0.107484, -0.047456 ) 0.62347622
WF centre and spread 4 ( -0.321681, 0.002318, 0.304141 ) 0.57693575
Sum of centres and spreads ( -0.005125, 0.001821, 0.464237 ) 2.24982492
79 0.390E-02 2.2498249204 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4482520 O_TOT= 2.2498249 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.3895149E-02 O_TOT= 0.3895149E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 80
WF centre and spread 1 ( 0.304977, -0.006135, 0.306513 ) 0.59510040
WF centre and spread 2 ( 0.014147, 0.036473, -0.278326 ) 0.47948557
WF centre and spread 3 ( -0.016088, -0.063016, 0.058131 ) 0.65443052
WF centre and spread 4 ( -0.297971, 0.030060, 0.379061 ) 0.50949370
Sum of centres and spreads ( 0.005065, -0.002618, 0.465379 ) 2.23851019
80 -0.113E-01 2.2385101936 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4369373 O_TOT= 2.2385102 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.1131473E-01 O_TOT= -0.1131473E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 81
WF centre and spread 1 ( 0.318200, -0.010923, 0.379482 ) 0.48330756
WF centre and spread 2 ( -0.007358, -0.089409, -0.205637 ) 0.55019860
WF centre and spread 3 ( 0.005267, 0.099625, -0.014642 ) 0.63410146
WF centre and spread 4 ( -0.321248, 0.003299, 0.304534 ) 0.57726185
Sum of centres and spreads ( -0.005139, 0.002593, 0.463737 ) 2.24486947
81 0.636E-02 2.2448694693 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4432966 O_TOT= 2.2448695 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.6359276E-02 O_TOT= 0.6359276E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 82
WF centre and spread 1 ( 0.305433, -0.008473, 0.305534 ) 0.59441013
WF centre and spread 2 ( 0.014552, 0.058369, -0.264554 ) 0.48866275
WF centre and spread 3 ( -0.017659, -0.078762, 0.042221 ) 0.64828279
WF centre and spread 4 ( -0.297302, 0.025872, 0.382502 ) 0.51047975
Sum of centres and spreads ( 0.005024, -0.002995, 0.465704 ) 2.24183542
82 -0.303E-02 2.2418354167 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4402625 O_TOT= 2.2418354 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.3034053E-02 O_TOT= -0.3034053E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 83
WF centre and spread 1 ( 0.320071, -0.007998, 0.378806 ) 0.48350840
WF centre and spread 2 ( -0.005176, -0.076745, -0.230623 ) 0.53410228
WF centre and spread 3 ( 0.003850, 0.084122, 0.010112 ) 0.64506337
WF centre and spread 4 ( -0.323750, 0.003298, 0.305083 ) 0.57384777
Sum of centres and spreads ( -0.005005, 0.002678, 0.463378 ) 2.23652181
83 -0.531E-02 2.2365218120 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4349489 O_TOT= 2.2365218 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.5313605E-02 O_TOT= -0.5313605E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 84
WF centre and spread 1 ( 0.303549, -0.011134, 0.305074 ) 0.59570004
WF centre and spread 2 ( 0.018571, 0.077707, -0.245394 ) 0.49915143
WF centre and spread 3 ( -0.019044, -0.091386, 0.022146 ) 0.64185470
WF centre and spread 4 ( -0.298247, 0.021777, 0.384368 ) 0.51102125
Sum of centres and spreads ( 0.004829, -0.003037, 0.466194 ) 2.24772741
84 0.112E-01 2.2477274139 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4461545 O_TOT= 2.2477274 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.1120560E-01 O_TOT= 0.1120560E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 85
WF centre and spread 1 ( 0.320994, -0.005044, 0.378739 ) 0.48436274
WF centre and spread 2 ( -0.002776, -0.063833, -0.248835 ) 0.52142259
WF centre and spread 3 ( 0.002804, 0.067259, 0.028072 ) 0.65285530
WF centre and spread 4 ( -0.325911, 0.004029, 0.305159 ) 0.57087730
Sum of centres and spreads ( -0.004890, 0.002410, 0.463135 ) 2.22951793
85 -0.182E-01 2.2295179306 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4279450 O_TOT= 2.2295179 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.1820948E-01 O_TOT= -0.1820948E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 86
WF centre and spread 1 ( 0.301711, -0.013973, 0.304146 ) 0.59676815
WF centre and spread 2 ( 0.022745, 0.094796, -0.221337 ) 0.51222083
WF centre and spread 3 ( -0.019612, -0.100737, -0.002129 ) 0.63501004
WF centre and spread 4 ( -0.300227, 0.017185, 0.385884 ) 0.51010822
Sum of centres and spreads ( 0.004617, -0.002729, 0.466564 ) 2.25410724
86 0.246E-01 2.2541072375 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4525343 O_TOT= 2.2541072 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2458931E-01 O_TOT= 0.2458931E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 87
WF centre and spread 1 ( 0.320878, -0.002685, 0.379247 ) 0.48557731
WF centre and spread 2 ( -0.000426, -0.050183, -0.262653 ) 0.51128089
WF centre and spread 3 ( 0.002030, 0.048979, 0.041807 ) 0.65844805
WF centre and spread 4 ( -0.327298, 0.005778, 0.304573 ) 0.56893620
Sum of centres and spreads ( -0.004815, 0.001889, 0.462974 ) 2.22424245
87 -0.299E-01 2.2242424489 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4226696 O_TOT= 2.2242424 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2986479E-01 O_TOT= -0.2986479E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 88
WF centre and spread 1 ( 0.300277, -0.016806, 0.302762 ) 0.59732263
WF centre and spread 2 ( -0.021136, -0.109452, -0.033122 ) 0.62458413
WF centre and spread 3 ( 0.028822, 0.108202, -0.189451 ) 0.53425441
WF centre and spread 4 ( -0.303461, 0.015948, 0.386214 ) 0.50456852
Sum of centres and spreads ( 0.004502, -0.002109, 0.466403 ) 2.26072968
88 0.365E-01 2.2607296829 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4591568 O_TOT= 2.2607297 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.3648723E-01 O_TOT= 0.3648723E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 89
WF centre and spread 1 ( 0.322392, -0.006621, 0.376916 ) 0.48271384
WF centre and spread 2 ( 0.002453, 0.038715, 0.049419 ) 0.66037047
WF centre and spread 3 ( -0.002974, -0.038312, -0.268403 ) 0.51093890
WF centre and spread 4 ( -0.326700, 0.007792, 0.304540 ) 0.56931636
Sum of centres and spreads ( -0.004828, 0.001574, 0.462472 ) 2.22333957
89 -0.374E-01 2.2233395747 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4217667 O_TOT= 2.2233396 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.3739011E-01 O_TOT= -0.3739011E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 90
WF centre and spread 1 ( 0.295772, -0.022892, 0.297095 ) 0.60013034
WF centre and spread 2 ( -0.025215, -0.092312, 0.003708 ) 0.64340839
WF centre and spread 3 ( 0.030875, 0.091510, -0.222414 ) 0.51342243
WF centre and spread 4 ( -0.296957, 0.021253, 0.387728 ) 0.50542509
Sum of centres and spreads ( 0.004476, -0.002442, 0.466117 ) 2.26238626
90 0.390E-01 2.2623862565 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4608134 O_TOT= 2.2623863 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.3904668E-01 O_TOT= 0.3904668E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 91
WF centre and spread 1 ( 0.320724, -0.004383, 0.378953 ) 0.48312168
WF centre and spread 2 ( 0.003131, 0.058881, 0.033651 ) 0.65620040
WF centre and spread 3 ( -0.001961, -0.059192, -0.252712 ) 0.52018524
WF centre and spread 4 ( -0.326841, 0.006842, 0.302978 ) 0.56989020
Sum of centres and spreads ( -0.004947, 0.002148, 0.462870 ) 2.22939751
91 -0.330E-01 2.2293975135 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4278246 O_TOT= 2.2293975 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.3298874E-01 O_TOT= -0.3298874E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 92
WF centre and spread 1 ( 0.295352, -0.020633, 0.299256 ) 0.60123977
WF centre and spread 2 ( -0.024966, -0.083478, 0.026042 ) 0.64903825
WF centre and spread 3 ( 0.029343, 0.075385, -0.244537 ) 0.49997450
WF centre and spread 4 ( -0.295153, 0.026042, 0.385201 ) 0.50713972
Sum of centres and spreads ( 0.004576, -0.002684, 0.465963 ) 2.25739224
92 0.280E-01 2.2573922425 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4558194 O_TOT= 2.2573922 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2799473E-01 O_TOT= 0.2799473E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 93
WF centre and spread 1 ( 0.319751, -0.004042, 0.379912 ) 0.48340243
WF centre and spread 2 ( 0.004058, 0.075583, 0.014214 ) 0.65025230
WF centre and spread 3 ( -0.001635, -0.075581, -0.232910 ) 0.53242510
WF centre and spread 4 ( -0.327181, 0.006418, 0.302011 ) 0.56983486
Sum of centres and spreads ( -0.005008, 0.002378, 0.463227 ) 2.23591468
93 -0.215E-01 2.2359146820 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4343418 O_TOT= 2.2359147 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2147756E-01 O_TOT= -0.2147756E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 94
WF centre and spread 1 ( 0.297334, -0.017586, 0.302178 ) 0.60003886
WF centre and spread 2 ( -0.023965, -0.076090, 0.040574 ) 0.65203853
WF centre and spread 3 ( 0.026455, 0.061512, -0.259093 ) 0.49127718
WF centre and spread 4 ( -0.295138, 0.029434, 0.382105 ) 0.50837527
Sum of centres and spreads ( 0.004687, -0.002730, 0.465765 ) 2.25172984
94 0.158E-01 2.2517298431 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4501570 O_TOT= 2.2517298 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.1581516E-01 O_TOT= 0.1581516E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 95
WF centre and spread 1 ( 0.319003, -0.004314, 0.380551 ) 0.48355920
WF centre and spread 2 ( 0.005191, 0.088627, -0.007781 ) 0.64286405
WF centre and spread 3 ( -0.001674, -0.088399, -0.210347 ) 0.54618347
WF centre and spread 4 ( -0.327572, 0.006369, 0.301116 ) 0.56959689
Sum of centres and spreads ( -0.005052, 0.002282, 0.463539 ) 2.24220361
95 -0.953E-02 2.2422036067 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4406307 O_TOT= 2.2422036 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.9526236E-02 O_TOT= -0.9526236E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 96
WF centre and spread 1 ( 0.299450, -0.014775, 0.304596 ) 0.59846296
WF centre and spread 2 ( -0.022408, -0.068282, 0.051233 ) 0.65464833
WF centre and spread 3 ( 0.023661, 0.048620, -0.269499 ) 0.48486331
WF centre and spread 4 ( -0.295941, 0.031806, 0.379240 ) 0.50893972
Sum of centres and spreads ( 0.004762, -0.002631, 0.465569 ) 2.24691432
96 0.471E-02 2.2469143226 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4453414 O_TOT= 2.2469143 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.4710716E-02 O_TOT= 0.4710716E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 97
WF centre and spread 1 ( 0.318375, -0.004915, 0.381012 ) 0.48363085
WF centre and spread 2 ( 0.006560, 0.099181, -0.034110 ) 0.63318167
WF centre and spread 3 ( -0.001961, -0.098801, -0.183305 ) 0.56214383
WF centre and spread 4 ( -0.328063, 0.006413, 0.300215 ) 0.56919283
Sum of centres and spreads ( -0.005089, 0.001878, 0.463811 ) 2.24814918
97 0.123E-02 2.2481491833 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4465763 O_TOT= 2.2481492 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.1234861E-02 O_TOT= 0.1234861E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 98
WF centre and spread 1 ( 0.301454, -0.012141, 0.306569 ) 0.59680698
WF centre and spread 2 ( -0.020054, -0.058541, 0.059710 ) 0.65754134
WF centre and spread 3 ( 0.020905, 0.034970, -0.277624 ) 0.47957175
WF centre and spread 4 ( -0.297502, 0.033330, 0.376729 ) 0.50871321
Sum of centres and spreads ( 0.004804, -0.002382, 0.465384 ) 2.24263327
98 -0.552E-02 2.2426332732 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.4410604 O_TOT= 2.2426333 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.5515910E-02 O_TOT= -0.5515910E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 99
WF centre and spread 1 ( 0.317791, -0.005675, 0.381387 ) 0.48369938
WF centre and spread 2 ( -0.004587, -0.108381, -0.145597 ) 0.58126888
WF centre and spread 3 ( 0.003219, 0.112806, -0.075197 ) 0.61121876
WF centre and spread 4 ( -0.321576, 0.002374, 0.303823 ) 0.57717356
Sum of centres and spreads ( -0.005152, 0.001125, 0.464416 ) 2.25336058
99 0.107E-01 2.2533605847 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4517877 O_TOT= 2.2533606 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.1072731E-01 O_TOT= 0.1072731E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 100
WF centre and spread 1 ( 0.306371, -0.004393, 0.306879 ) 0.59376380
WF centre and spread 2 ( 0.012099, 0.020045, -0.284369 ) 0.47630303
WF centre and spread 3 ( -0.013329, -0.048775, 0.064847 ) 0.65867425
WF centre and spread 4 ( -0.300036, 0.031001, 0.377704 ) 0.50676409
Sum of centres and spreads ( 0.005105, -0.002122, 0.465062 ) 2.23550516
100 -0.179E-01 2.2355051647 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4339323 O_TOT= 2.2355052 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.1785542E-01 O_TOT= -0.1785542E-01 <-- DLTA
------------------------------------------------------------------------------
Writing checkpoint file h2o.chk... done
Cycle: 101
WF centre and spread 1 ( 0.316296, -0.012757, 0.380447 ) 0.48375111
WF centre and spread 2 ( -0.008347, -0.097639, -0.182526 ) 0.56409259
WF centre and spread 3 ( 0.006790, 0.108765, -0.037589 ) 0.62395203
WF centre and spread 4 ( -0.319976, 0.003859, 0.303703 ) 0.57908864
Sum of centres and spreads ( -0.005237, 0.002227, 0.464035 ) 2.25088436
101 0.154E-01 2.2508843629 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4493115 O_TOT= 2.2508844 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.1537920E-01 O_TOT= 0.1537920E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 102
WF centre and spread 1 ( 0.306655, -0.006847, 0.305800 ) 0.59340787
WF centre and spread 2 ( 0.012203, 0.042912, -0.275162 ) 0.48272066
WF centre and spread 3 ( -0.015688, -0.066602, 0.053527 ) 0.65306861
WF centre and spread 4 ( -0.298059, 0.027821, 0.381172 ) 0.50870290
Sum of centres and spreads ( 0.005111, -0.002715, 0.465337 ) 2.23790004
102 -0.130E-01 2.2379000369 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4363271 O_TOT= 2.2379000 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.1298433E-01 O_TOT= -0.1298433E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 103
WF centre and spread 1 ( 0.318747, -0.010060, 0.379322 ) 0.48337477
WF centre and spread 2 ( -0.006615, -0.085813, -0.213775 ) 0.54506470
WF centre and spread 3 ( 0.004959, 0.095126, -0.006535 ) 0.63784316
WF centre and spread 4 ( -0.322192, 0.003402, 0.304607 ) 0.57602074
Sum of centres and spreads ( -0.005100, 0.002654, 0.463619 ) 2.24230336
103 0.440E-02 2.2423033634 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4407305 O_TOT= 2.2423034 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.4403326E-02 O_TOT= 0.4403326E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 104
WF centre and spread 1 ( 0.304863, -0.009259, 0.305513 ) 0.59478962
WF centre and spread 2 ( 0.015816, 0.064242, -0.259473 ) 0.49140036
WF centre and spread 3 ( -0.018095, -0.082697, 0.036791 ) 0.64648457
WF centre and spread 4 ( -0.297625, 0.024674, 0.383027 ) 0.51072645
Sum of centres and spreads ( 0.004959, -0.003040, 0.465857 ) 2.24340099
104 0.110E-02 2.2434009896 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4418281 O_TOT= 2.2434010 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.1097626E-02 O_TOT= 0.1097626E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 105
WF centre and spread 1 ( 0.320480, -0.007085, 0.378702 ) 0.48370735
WF centre and spread 2 ( -0.004486, -0.073025, -0.236494 ) 0.53009564
WF centre and spread 3 ( 0.003496, 0.079313, 0.015902 ) 0.64761571
WF centre and spread 4 ( -0.324455, 0.003426, 0.305187 ) 0.57287244
Sum of centres and spreads ( -0.004965, 0.002629, 0.463297 ) 2.23429115
105 -0.911E-02 2.2342911469 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4327183 O_TOT= 2.2342911 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.9109843E-02 O_TOT= -0.9109843E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 106
WF centre and spread 1 ( 0.302996, -0.011955, 0.304858 ) 0.59604190
WF centre and spread 2 ( 0.019795, 0.082860, -0.238961 ) 0.50264915
WF centre and spread 3 ( -0.019276, -0.094364, 0.015570 ) 0.63996939
WF centre and spread 4 ( -0.298748, 0.020477, 0.384850 ) 0.51088290
Sum of centres and spreads ( 0.004767, -0.002982, 0.466317 ) 2.24954334
106 0.153E-01 2.2495433370 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4479704 O_TOT= 2.2495433 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.1525219E-01 O_TOT= 0.1525219E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 107
WF centre and spread 1 ( 0.321046, -0.004275, 0.378845 ) 0.48470203
WF centre and spread 2 ( -0.002066, -0.059993, -0.253224 ) 0.51823774
WF centre and spread 3 ( 0.002572, 0.062116, 0.032413 ) 0.65468430
WF centre and spread 4 ( -0.326416, 0.004434, 0.305047 ) 0.57018320
Sum of centres and spreads ( -0.004864, 0.002282, 0.463082 ) 2.22780727
107 -0.217E-01 2.2278072736 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4262344 O_TOT= 2.2278073 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2173606E-01 O_TOT= -0.2173606E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 108
WF centre and spread 1 ( 0.301228, -0.014808, 0.303787 ) 0.59700145
WF centre and spread 2 ( 0.023933, 0.099471, -0.213172 ) 0.51664288
WF centre and spread 3 ( -0.019664, -0.103023, -0.010208 ) 0.63273425
WF centre and spread 4 ( -0.300942, 0.015787, 0.386232 ) 0.50962044
Sum of centres and spreads ( 0.004555, -0.002573, 0.466639 ) 2.25599903
108 0.282E-01 2.2559990252 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4544261 O_TOT= 2.2559990 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2819175E-01 O_TOT= 0.2819175E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 109
WF centre and spread 1 ( 0.320721, -0.002158, 0.379449 ) 0.48592869
WF centre and spread 2 ( 0.000190, -0.045897, -0.266058 ) 0.50874196
WF centre and spread 3 ( 0.001778, 0.043285, 0.045232 ) 0.65972055
WF centre and spread 4 ( -0.327488, 0.006464, 0.304314 ) 0.56863228
Sum of centres and spreads ( -0.004799, 0.001694, 0.462936 ) 2.22302349
109 -0.330E-01 2.2230234886 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4214506 O_TOT= 2.2230235 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.3297554E-01 O_TOT= -0.3297554E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 110
WF centre and spread 1 ( 0.300020, -0.017595, 0.302292 ) 0.59732210
WF centre and spread 2 ( -0.021313, -0.111350, -0.043939 ) 0.62081637
WF centre and spread 3 ( 0.029694, 0.112381, -0.178410 ) 0.54014196
WF centre and spread 4 ( -0.303947, 0.014741, 0.386507 ) 0.50424169
Sum of centres and spreads ( 0.004454, -0.001824, 0.466449 ) 2.26252212
110 0.395E-01 2.2625221159 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4609492 O_TOT= 2.2625221 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.3949863E-01 O_TOT= 0.3949863E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 111
WF centre and spread 1 ( 0.322827, -0.006485, 0.376504 ) 0.48250339
WF centre and spread 2 ( 0.001986, 0.032187, 0.052597 ) 0.66129935
WF centre and spread 3 ( -0.003011, -0.032358, -0.271541 ) 0.50898747
WF centre and spread 4 ( -0.326607, 0.007987, 0.304829 ) 0.56928782
Sum of centres and spreads ( -0.004805, 0.001331, 0.462389 ) 2.22207802
111 -0.404E-01 2.2220780215 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4205051 O_TOT= 2.2220780 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.4044409E-01 O_TOT= -0.4044409E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 112
WF centre and spread 1 ( 0.295945, -0.023432, 0.296530 ) 0.59979398
WF centre and spread 2 ( -0.025310, -0.094759, -0.003757 ) 0.64132361
WF centre and spread 3 ( 0.031326, 0.095958, -0.214902 ) 0.51784098
WF centre and spread 4 ( -0.297511, 0.019911, 0.388283 ) 0.50494365
Sum of centres and spreads ( 0.004451, -0.002321, 0.466153 ) 2.26390222
112 0.418E-01 2.2639022196 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4623293 O_TOT= 2.2639022 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.4182420E-01 O_TOT= 0.4182420E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 113
WF centre and spread 1 ( 0.321027, -0.004513, 0.378639 ) 0.48298799
WF centre and spread 2 ( 0.002872, 0.053785, 0.038180 ) 0.65752403
WF centre and spread 3 ( -0.002087, -0.054269, -0.257277 ) 0.51736787
WF centre and spread 4 ( -0.326741, 0.007020, 0.303230 ) 0.56990028
Sum of centres and spreads ( -0.004929, 0.002024, 0.462772 ) 2.22778017
113 -0.361E-01 2.2277801711 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4262073 O_TOT= 2.2277802 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.3612205E-01 O_TOT= -0.3612205E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 114
WF centre and spread 1 ( 0.294921, -0.021433, 0.298439 ) 0.60143765
WF centre and spread 2 ( -0.025153, -0.085445, 0.021342 ) 0.64806357
WF centre and spread 3 ( 0.030093, 0.079255, -0.239763 ) 0.50278675
WF centre and spread 4 ( -0.295318, 0.024981, 0.385994 ) 0.50672240
Sum of centres and spreads ( 0.004543, -0.002642, 0.466013 ) 2.25901037
114 0.312E-01 2.2590103685 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4574375 O_TOT= 2.2590104 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.3123020E-01 O_TOT= 0.3123020E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 115
WF centre and spread 1 ( 0.319976, -0.004049, 0.379701 ) 0.48333108
WF centre and spread 2 ( 0.003801, 0.071726, 0.019393 ) 0.65189623
WF centre and spread 3 ( -0.001685, -0.071800, -0.238199 ) 0.52916955
WF centre and spread 4 ( -0.327088, 0.006476, 0.302244 ) 0.56987448
Sum of centres and spreads ( -0.004995, 0.002353, 0.463139 ) 2.23427133
115 -0.247E-01 2.2342713324 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4326984 O_TOT= 2.2342713 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2473904E-01 O_TOT= -0.2473904E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 116
WF centre and spread 1 ( 0.296776, -0.018352, 0.301468 ) 0.60041929
WF centre and spread 2 ( -0.024271, -0.077948, 0.037352 ) 0.65135963
WF centre and spread 3 ( 0.027200, 0.064886, -0.255889 ) 0.49320278
WF centre and spread 4 ( -0.295043, 0.028681, 0.382886 ) 0.50812029
Sum of centres and spreads ( 0.004662, -0.002733, 0.465816 ) 2.25310198
116 0.188E-01 2.2531019846 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4515291 O_TOT= 2.2531020 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.1883065E-01 O_TOT= 0.1883065E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 117
WF centre and spread 1 ( 0.319178, -0.004202, 0.380411 ) 0.48353069
WF centre and spread 2 ( 0.004878, 0.085572, -0.001877 ) 0.64491321
WF centre and spread 3 ( -0.001632, -0.085398, -0.216411 ) 0.54251477
WF centre and spread 4 ( -0.327466, 0.006362, 0.301342 ) 0.56967261
Sum of centres and spreads ( -0.005042, 0.002335, 0.463464 ) 2.24063129
117 -0.125E-01 2.2406312871 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4390584 O_TOT= 2.2406313 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.1247070E-01 O_TOT= -0.1247070E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 118
WF centre and spread 1 ( 0.298923, -0.015466, 0.304030 ) 0.59887365
WF centre and spread 2 ( -0.022866, -0.070388, 0.048764 ) 0.65397414
WF centre and spread 3 ( 0.024360, 0.051902, -0.267113 ) 0.48636041
WF centre and spread 4 ( -0.295672, 0.031283, 0.379938 ) 0.50886360
Sum of centres and spreads ( 0.004746, -0.002669, 0.465618 ) 2.24807180
118 0.744E-02 2.2480717966 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4464989 O_TOT= 2.2480718 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.7440509E-02 O_TOT= 0.7440509E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 119
WF centre and spread 1 ( 0.318529, -0.004742, 0.380905 ) 0.48361568
WF centre and spread 2 ( 0.006191, 0.096705, -0.026824 ) 0.63594893
WF centre and spread 3 ( -0.001875, -0.096357, -0.190783 ) 0.55780288
WF centre and spread 4 ( -0.327925, 0.006407, 0.300448 ) 0.56931292
Sum of centres and spreads ( -0.005080, 0.002013, 0.463746 ) 2.24668041
119 -0.139E-02 2.2466804136 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4451075 O_TOT= 2.2466804 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.1391383E-02 O_TOT= -0.1391383E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 120
WF centre and spread 1 ( 0.300950, -0.012806, 0.306099 ) 0.59723754
WF centre and spread 2 ( -0.020756, -0.061305, 0.057728 ) 0.65675761
WF centre and spread 3 ( 0.021618, 0.038619, -0.275726 ) 0.48084078
WF centre and spread 4 ( -0.297016, 0.033029, 0.377328 ) 0.50886163
Sum of centres and spreads ( 0.004796, -0.002462, 0.465430 ) 2.24369755
120 -0.298E-02 2.2436975535 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4421247 O_TOT= 2.2436976 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2982860E-02 O_TOT= -0.2982860E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 121
WF centre and spread 1 ( 0.317937, -0.005471, 0.381298 ) 0.48367834
WF centre and spread 2 ( -0.004596, -0.106863, -0.155373 ) 0.57593245
WF centre and spread 3 ( 0.003087, 0.111353, -0.065499 ) 0.61558901
WF centre and spread 4 ( -0.321572, 0.002362, 0.303939 ) 0.57714060
Sum of centres and spreads ( -0.005143, 0.001382, 0.464365 ) 2.25234040
121 0.864E-02 2.2523403999 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4507675 O_TOT= 2.2523404 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.8642846E-02 O_TOT= 0.8642846E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 122
WF centre and spread 1 ( 0.305908, -0.004955, 0.306770 ) 0.59421984
WF centre and spread 2 ( 0.012755, 0.025656, -0.282708 ) 0.47714700
WF centre and spread 3 ( -0.014346, -0.053852, 0.063010 ) 0.65727938
WF centre and spread 4 ( -0.299221, 0.030841, 0.378089 ) 0.50779928
Sum of centres and spreads ( 0.005096, -0.002309, 0.465162 ) 2.23644550
122 -0.159E-01 2.2364454982 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4348726 O_TOT= 2.2364455 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.1589490E-01 O_TOT= -0.1589490E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 123
WF centre and spread 1 ( 0.316956, -0.012202, 0.380091 ) 0.48355345
WF centre and spread 2 ( -0.008078, -0.094955, -0.190962 ) 0.55912826
WF centre and spread 3 ( 0.006259, 0.105888, -0.029200 ) 0.62766709
WF centre and spread 4 ( -0.320342, 0.003653, 0.304002 ) 0.57855255
Sum of centres and spreads ( -0.005205, 0.002384, 0.463931 ) 2.24890134
123 0.125E-01 2.2489013438 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4473285 O_TOT= 2.2489013 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.1245585E-01 O_TOT= 0.1245585E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 124
WF centre and spread 1 ( 0.306262, -0.007377, 0.305709 ) 0.59374332
WF centre and spread 2 ( 0.012945, 0.048357, -0.271850 ) 0.48459398
WF centre and spread 3 ( -0.016462, -0.071086, 0.049992 ) 0.65142480
WF centre and spread 4 ( -0.297658, 0.027271, 0.381608 ) 0.50943971
Sum of centres and spreads ( 0.005087, -0.002836, 0.465459 ) 2.23920182
124 -0.970E-02 2.2392018210 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4376289 O_TOT= 2.2392018 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.9699523E-02 O_TOT= -0.9699523E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 125
WF centre and spread 1 ( 0.319251, -0.009379, 0.379104 ) 0.48337024
WF centre and spread 2 ( -0.006160, -0.082721, -0.219991 ) 0.54109641
WF centre and spread 3 ( 0.004544, 0.091467, -0.000385 ) 0.64050437
WF centre and spread 4 ( -0.322703, 0.003319, 0.304802 ) 0.57530370
Sum of centres and spreads ( -0.005067, 0.002686, 0.463530 ) 2.24027472
125 0.107E-02 2.2402747206 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4387018 O_TOT= 2.2402747 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.1072900E-02 O_TOT= 0.1072900E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 126
WF centre and spread 1 ( 0.304420, -0.009883, 0.305377 ) 0.59511041
WF centre and spread 2 ( 0.016726, 0.069007, -0.254906 ) 0.49392958
WF centre and spread 3 ( -0.018484, -0.085914, 0.032001 ) 0.64489056
WF centre and spread 4 ( -0.297744, 0.023730, 0.383505 ) 0.51092941
Sum of centres and spreads ( 0.004917, -0.003060, 0.465977 ) 2.24485996
126 0.459E-02 2.2448599612 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4432871 O_TOT= 2.2448600 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.4585241E-02 O_TOT= 0.4585241E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 127
WF centre and spread 1 ( 0.320721, -0.006366, 0.378675 ) 0.48389918
WF centre and spread 2 ( -0.003908, -0.069894, -0.241013 ) 0.52696774
WF centre and spread 3 ( 0.003232, 0.075257, 0.020356 ) 0.64954517
WF centre and spread 4 ( -0.324982, 0.003573, 0.305218 ) 0.57214989
Sum of centres and spreads ( -0.004937, 0.002570, 0.463236 ) 2.23256199
127 -0.123E-01 2.2325619862 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4309891 O_TOT= 2.2325620 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.1229798E-01 O_TOT= -0.1229798E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 128
WF centre and spread 1 ( 0.302544, -0.012641, 0.304640 ) 0.59631203
WF centre and spread 2 ( 0.020806, 0.087044, -0.233250 ) 0.50575550
WF centre and spread 3 ( -0.019429, -0.096689, 0.009789 ) 0.63833619
WF centre and spread 4 ( -0.299205, 0.019371, 0.385232 ) 0.51068940
Sum of centres and spreads ( 0.004716, -0.002915, 0.466411 ) 2.25109312
128 0.185E-01 2.2510931220 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4495202 O_TOT= 2.2510931 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.1853114E-01 O_TOT= 0.1853114E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 129
WF centre and spread 1 ( 0.321031, -0.003684, 0.378964 ) 0.48499772
WF centre and spread 2 ( -0.001487, -0.056714, -0.256645 ) 0.51573031
WF centre and spread 3 ( 0.002389, 0.057721, 0.035809 ) 0.65608082
WF centre and spread 4 ( -0.326778, 0.004838, 0.304914 ) 0.56968176
Sum of centres and spreads ( -0.004845, 0.002161, 0.463042 ) 2.22649061
129 -0.246E-01 2.2264906131 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4249177 O_TOT= 2.2264906 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2460251E-01 O_TOT= -0.2460251E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 130
WF centre and spread 1 ( 0.300861, -0.015500, 0.303459 ) 0.59715512
WF centre and spread 2 ( 0.024893, 0.103300, -0.205823 ) 0.52062131
WF centre and spread 3 ( -0.019677, -0.104819, -0.017435 ) 0.63064893
WF centre and spread 4 ( -0.301571, 0.014602, 0.386488 ) 0.50914859
Sum of centres and spreads ( 0.004506, -0.002417, 0.466689 ) 2.25757395
130 0.311E-01 2.2575739530 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4560011 O_TOT= 2.2575740 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.3108334E-01 O_TOT= 0.3108334E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 131
WF centre and spread 1 ( 0.320567, -0.001773, 0.379623 ) 0.48620571
WF centre and spread 2 ( 0.000669, -0.042146, -0.268718 ) 0.50675791
WF centre and spread 3 ( 0.001536, 0.038346, 0.047922 ) 0.66066423
WF centre and spread 4 ( -0.327558, 0.007090, 0.304079 ) 0.56848232
Sum of centres and spreads ( -0.004787, 0.001516, 0.462907 ) 2.22211017
131 -0.355E-01 2.2221101703 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4205373 O_TOT= 2.2221102 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.3546378E-01 O_TOT= -0.3546378E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 132
WF centre and spread 1 ( 0.299887, -0.018232, 0.301884 ) 0.59724440
WF centre and spread 2 ( -0.021442, -0.112743, -0.053770 ) 0.61721833
WF centre and spread 3 ( 0.030310, 0.115709, -0.168373 ) 0.54544152
WF centre and spread 4 ( -0.304338, 0.013718, 0.386732 ) 0.50397669
Sum of centres and spreads ( 0.004418, -0.001548, 0.466473 ) 2.26388095
132 0.418E-01 2.2638809467 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4623081 O_TOT= 2.2638809 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.4177078E-01 O_TOT= 0.4177078E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 133
WF centre and spread 1 ( 0.323199, -0.006351, 0.376149 ) 0.48231502
WF centre and spread 2 ( 0.001568, 0.026424, 0.054912 ) 0.66195045
WF centre and spread 3 ( -0.003038, -0.027120, -0.273810 ) 0.50760219
WF centre and spread 4 ( -0.326515, 0.008152, 0.305074 ) 0.56927937
Sum of centres and spreads ( -0.004785, 0.001105, 0.462325 ) 2.22114703
133 -0.427E-01 2.2211470266 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4195741 O_TOT= 2.2211470 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.4273392E-01 O_TOT= -0.4273392E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 134
WF centre and spread 1 ( 0.296300, -0.023775, 0.296168 ) 0.59934049
WF centre and spread 2 ( -0.025354, -0.096972, -0.010940 ) 0.63913811
WF centre and spread 3 ( 0.031572, 0.099842, -0.207725 ) 0.52206447
WF centre and spread 4 ( -0.298083, 0.018711, 0.388677 ) 0.50452966
Sum of centres and spreads ( 0.004435, -0.002194, 0.466179 ) 2.26507272
134 0.439E-01 2.2650727243 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4634998 O_TOT= 2.2650727 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.4392570E-01 O_TOT= 0.4392570E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 135
WF centre and spread 1 ( 0.321304, -0.004640, 0.378347 ) 0.48286285
WF centre and spread 2 ( 0.002635, 0.049102, 0.041881 ) 0.65858422
WF centre and spread 3 ( -0.002201, -0.049769, -0.260995 ) 0.51507571
WF centre and spread 4 ( -0.326651, 0.007200, 0.303453 ) 0.56990501
Sum of centres and spreads ( -0.004913, 0.001893, 0.462687 ) 2.22642779
135 -0.386E-01 2.2264277865 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4248549 O_TOT= 2.2264278 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.3864494E-01 O_TOT= -0.3864494E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 136
WF centre and spread 1 ( 0.294633, -0.022101, 0.297746 ) 0.60152425
WF centre and spread 2 ( -0.025290, -0.087215, 0.016835 ) 0.64708337
WF centre and spread 3 ( 0.030711, 0.082728, -0.235182 ) 0.50548200
WF centre and spread 4 ( -0.295539, 0.023995, 0.386654 ) 0.50633514
Sum of centres and spreads ( 0.004515, -0.002593, 0.466053 ) 2.26042476
136 0.340E-01 2.2604247635 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4588519 O_TOT= 2.2604248 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.3399698E-01 O_TOT= 0.3399698E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 137
WF centre and spread 1 ( 0.320186, -0.004089, 0.379499 ) 0.48325634
WF centre and spread 2 ( 0.003589, 0.068183, 0.023746 ) 0.65324813
WF centre and spread 3 ( -0.001751, -0.068329, -0.242634 ) 0.52643862
WF centre and spread 4 ( -0.327007, 0.006548, 0.302450 ) 0.56990179
Sum of centres and spreads ( -0.004983, 0.002313, 0.463061 ) 2.23284488
137 -0.276E-01 2.2328448827 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4312720 O_TOT= 2.2328449 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2757988E-01 O_TOT= -0.2757988E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 138
WF centre and spread 1 ( 0.296298, -0.019030, 0.300822 ) 0.60072986
WF centre and spread 2 ( -0.024509, -0.079542, 0.034344 ) 0.65074814
WF centre and spread 3 ( 0.027852, 0.067869, -0.252880 ) 0.49499914
WF centre and spread 4 ( -0.295003, 0.027975, 0.383573 ) 0.50786420
Sum of centres and spreads ( 0.004638, -0.002728, 0.465860 ) 2.25434134
138 0.215E-01 2.2543413404 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4527684 O_TOT= 2.2543413 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2149646E-01 O_TOT= 0.2149646E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 139
WF centre and spread 1 ( 0.319336, -0.004123, 0.380279 ) 0.48350008
WF centre and spread 2 ( 0.004621, 0.082801, 0.003030 ) 0.64658128
WF centre and spread 3 ( -0.001612, -0.082677, -0.221449 ) 0.53944808
WF centre and spread 4 ( -0.327378, 0.006364, 0.301536 ) 0.56972997
Sum of centres and spreads ( -0.005032, 0.002364, 0.463397 ) 2.23925942
139 -0.151E-01 2.2392594150 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4376865 O_TOT= 2.2392594 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.1508193E-01 O_TOT= -0.1508193E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 140
WF centre and spread 1 ( 0.298460, -0.016075, 0.303515 ) 0.59922498
WF centre and spread 2 ( -0.023225, -0.072127, 0.046515 ) 0.65340313
WF centre and spread 3 ( 0.024969, 0.054717, -0.264926 ) 0.48771637
WF centre and spread 4 ( -0.295474, 0.030790, 0.380557 ) 0.50876010
Sum of centres and spreads ( 0.004731, -0.002695, 0.465661 ) 2.24910458
140 0.985E-02 2.2491045833 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4475317 O_TOT= 2.2491046 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.9845168E-02 O_TOT= 0.9845168E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 141
WF centre and spread 1 ( 0.318664, -0.004603, 0.380808 ) 0.48360157
WF centre and spread 2 ( 0.005883, 0.094453, -0.020893 ) 0.63815246
WF centre and spread 3 ( -0.001806, -0.094135, -0.196875 ) 0.55422371
WF centre and spread 4 ( -0.327813, 0.006396, 0.300646 ) 0.56940688
Sum of centres and spreads ( -0.005072, 0.002111, 0.463687 ) 2.24538463
141 -0.372E-02 2.2453846268 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4438117 O_TOT= 2.2453846 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.3719957E-02 O_TOT= -0.3719957E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 142
WF centre and spread 1 ( 0.300513, -0.013381, 0.305677 ) 0.59760324
WF centre and spread 2 ( -0.021299, -0.063514, 0.055921 ) 0.65611005
WF centre and spread 3 ( 0.022223, 0.041654, -0.273997 ) 0.48197670
WF centre and spread 4 ( -0.296650, 0.032719, 0.377869 ) 0.50893585
Sum of centres and spreads ( 0.004788, -0.002522, 0.465470 ) 2.24462585
142 -0.759E-03 2.2446258532 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4430530 O_TOT= 2.2446259 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.7587735E-03 O_TOT= -0.7587735E-03 <-- DLTA
------------------------------------------------------------------------------
Cycle: 143
WF centre and spread 1 ( 0.318065, -0.005300, 0.381217 ) 0.48366283
WF centre and spread 2 ( -0.004577, -0.105322, -0.163314 ) 0.57152916
WF centre and spread 3 ( 0.002976, 0.109857, -0.057619 ) 0.61907244
WF centre and spread 4 ( -0.321599, 0.002345, 0.304030 ) 0.57707643
Sum of centres and spreads ( -0.005136, 0.001581, 0.464314 ) 2.25134085
143 0.671E-02 2.2513408527 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4497680 O_TOT= 2.2513409 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.6715000E-02 O_TOT= 0.6715000E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 144
WF centre and spread 1 ( 0.305513, -0.005447, 0.306667 ) 0.59459929
WF centre and spread 2 ( 0.013333, 0.030311, -0.281015 ) 0.47803754
WF centre and spread 3 ( -0.015132, -0.057894, 0.061127 ) 0.65607622
WF centre and spread 4 ( -0.298629, 0.030579, 0.378473 ) 0.50857975
Sum of centres and spreads ( 0.005085, -0.002451, 0.465252 ) 2.23729281
144 -0.140E-01 2.2372928082 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4357199 O_TOT= 2.2372928 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.1404804E-01 O_TOT= -0.1404804E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 145
WF centre and spread 1 ( 0.317500, -0.011684, 0.379814 ) 0.48342429
WF centre and spread 2 ( -0.007801, -0.092622, -0.197514 ) 0.55519009
WF centre and spread 3 ( 0.005825, 0.103305, -0.022694 ) 0.63054275
WF centre and spread 4 ( -0.320702, 0.003491, 0.304240 ) 0.57803548
Sum of centres and spreads ( -0.005178, 0.002489, 0.463846 ) 2.24719261
145 0.990E-02 2.2471926108 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4456197 O_TOT= 2.2471926 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.9899803E-02 O_TOT= 0.9899803E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 146
WF centre and spread 1 ( 0.305917, -0.007835, 0.305635 ) 0.59402664
WF centre and spread 2 ( 0.013606, 0.052733, -0.268859 ) 0.48627092
WF centre and spread 3 ( -0.017021, -0.074532, 0.046801 ) 0.65006912
WF centre and spread 4 ( -0.297441, 0.026719, 0.381987 ) 0.50994655
Sum of centres and spreads ( 0.005062, -0.002916, 0.465564 ) 2.24031323
146 -0.688E-02 2.2403132276 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4387403 O_TOT= 2.2403132 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.6879383E-02 O_TOT= -0.6879383E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 147
WF centre and spread 1 ( 0.319630, -0.008795, 0.378955 ) 0.48340633
WF centre and spread 2 ( -0.005753, -0.080157, -0.224756 ) 0.53799602
WF centre and spread 3 ( 0.004229, 0.088359, 0.004323 ) 0.64254657
WF centre and spread 4 ( -0.323146, 0.003286, 0.304939 ) 0.57468539
Sum of centres and spreads ( -0.005040, 0.002693, 0.463462 ) 2.23863430
147 -0.168E-02 2.2386343014 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4370614 O_TOT= 2.2386343 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.1678926E-02 O_TOT= -0.1678926E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 148
WF centre and spread 1 ( 0.304048, -0.010413, 0.305255 ) 0.59536826
WF centre and spread 2 ( 0.017505, 0.072813, -0.250941 ) 0.49611321
WF centre and spread 3 ( -0.018753, -0.088370, 0.027872 ) 0.64358538
WF centre and spread 4 ( -0.297920, 0.022910, 0.383886 ) 0.51101440
Sum of centres and spreads ( 0.004881, -0.003059, 0.466073 ) 2.24608125
148 0.745E-02 2.2460812533 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4445084 O_TOT= 2.2460813 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.7446952E-02 O_TOT= 0.7446952E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 149
WF centre and spread 1 ( 0.320868, -0.005786, 0.378685 ) 0.48408473
WF centre and spread 2 ( -0.003424, -0.067301, -0.244501 ) 0.52451519
WF centre and spread 3 ( 0.003037, 0.071856, 0.023794 ) 0.65102765
WF centre and spread 4 ( -0.325397, 0.003741, 0.305211 ) 0.57158156
Sum of centres and spreads ( -0.004916, 0.002508, 0.463190 ) 2.23120913
149 -0.149E-01 2.2312091253 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4296362 O_TOT= 2.2312091 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.1487213E-01 O_TOT= -0.1487213E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 150
WF centre and spread 1 ( 0.302179, -0.013212, 0.304440 ) 0.59651913
WF centre and spread 2 ( 0.021641, 0.090415, -0.228296 ) 0.50844575
WF centre and spread 3 ( -0.019524, -0.098489, 0.004812 ) 0.63694597
WF centre and spread 4 ( -0.299623, 0.018441, 0.385526 ) 0.51047180
Sum of centres and spreads ( 0.004673, -0.002845, 0.466481 ) 2.25238265
150 0.212E-01 2.2523826534 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4508098 O_TOT= 2.2523827 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2117353E-01 O_TOT= 0.2117353E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 151
WF centre and spread 1 ( 0.320983, -0.003233, 0.379078 ) 0.48524676
WF centre and spread 2 ( -0.001021, -0.053953, -0.259312 ) 0.51376160
WF centre and spread 3 ( 0.002238, 0.054019, 0.038465 ) 0.65714727
WF centre and spread 4 ( -0.327031, 0.005216, 0.304780 ) 0.56932473
Sum of centres and spreads ( -0.004831, 0.002050, 0.463011 ) 2.22548036
151 -0.269E-01 2.2254803581 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4239075 O_TOT= 2.2254804 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2690230E-01 O_TOT= -0.2690230E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 152
WF centre and spread 1 ( 0.300588, -0.016066, 0.303169 ) 0.59724965
WF centre and spread 2 ( 0.025656, 0.106401, -0.199361 ) 0.52411503
WF centre and spread 3 ( -0.019670, -0.106218, -0.023762 ) 0.62877282
WF centre and spread 4 ( -0.302107, 0.013614, 0.386674 ) 0.50871937
Sum of centres and spreads ( 0.004466, -0.002269, 0.466720 ) 2.25885687
152 0.334E-01 2.2588568686 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4572840 O_TOT= 2.2588569 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.3337651E-01 O_TOT= 0.3337651E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 153
WF centre and spread 1 ( 0.320429, -0.001494, 0.379768 ) 0.48641805
WF centre and spread 2 ( 0.001037, -0.038921, -0.270780 ) 0.50522116
WF centre and spread 3 ( 0.001307, 0.034138, 0.050017 ) 0.66135684
WF centre and spread 4 ( -0.327550, 0.007635, 0.303878 ) 0.56843456
Sum of centres and spreads ( -0.004778, 0.001358, 0.462884 ) 2.22143062
153 -0.374E-01 2.2214306164 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4198577 O_TOT= 2.2214306 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.3742625E-01 O_TOT= -0.3742625E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 154
WF centre and spread 1 ( 0.299846, -0.018736, 0.301542 ) 0.59711910
WF centre and spread 2 ( -0.021531, -0.113719, -0.062442 ) 0.61390315
WF centre and spread 3 ( 0.030721, 0.118292, -0.159524 ) 0.55007190
WF centre and spread 4 ( -0.304645, 0.012870, 0.386905 ) 0.50376821
Sum of centres and spreads ( 0.004391, -0.001294, 0.466480 ) 2.26486236
154 0.434E-01 2.2648623550 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4632895 O_TOT= 2.2648624 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.4343174E-01 O_TOT= 0.4343174E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 155
WF centre and spread 1 ( 0.323510, -0.006220, 0.375854 ) 0.48215430
WF centre and spread 2 ( 0.001202, 0.021450, 0.056557 ) 0.66239202
WF centre and spread 3 ( -0.003052, -0.022612, -0.275412 ) 0.50664513
WF centre and spread 4 ( -0.326428, 0.008284, 0.305278 ) 0.56928518
Sum of centres and spreads ( -0.004769, 0.000903, 0.462277 ) 2.22047663
155 -0.444E-01 2.2204766267 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4189037 O_TOT= 2.2204766 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.4438573E-01 O_TOT= -0.4438573E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 156
WF centre and spread 1 ( 0.296768, -0.023961, 0.295972 ) 0.59882544
WF centre and spread 2 ( -0.025359, -0.098931, -0.017665 ) 0.63693324
WF centre and spread 3 ( 0.031653, 0.103159, -0.201054 ) 0.52599243
WF centre and spread 4 ( -0.298636, 0.017666, 0.388943 ) 0.50418448
Sum of centres and spreads ( 0.004426, -0.002067, 0.466197 ) 2.26593559
156 0.455E-01 2.2659355880 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4643627 O_TOT= 2.2659356 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.4545896E-01 O_TOT= 0.4545896E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 157
WF centre and spread 1 ( 0.321549, -0.004751, 0.378087 ) 0.48275241
WF centre and spread 2 ( 0.002417, 0.044881, 0.044869 ) 0.65942475
WF centre and spread 3 ( -0.002294, -0.045737, -0.263986 ) 0.51323059
WF centre and spread 4 ( -0.326571, 0.007370, 0.303646 ) 0.56990765
Sum of centres and spreads ( -0.004898, 0.001764, 0.462617 ) 2.22531541
157 -0.406E-01 2.2253154054 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4237425 O_TOT= 2.2253154 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.4062018E-01 O_TOT= -0.4062018E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 158
WF centre and spread 1 ( 0.294471, -0.022643, 0.297180 ) 0.60151776
WF centre and spread 2 ( -0.025391, -0.088803, 0.012589 ) 0.64610509
WF centre and spread 3 ( 0.031203, 0.085806, -0.230872 ) 0.50801855
WF centre and spread 4 ( -0.295793, 0.023099, 0.387190 ) 0.50598812
Sum of centres and spreads ( 0.004491, -0.002541, 0.466087 ) 2.26162952
158 0.363E-01 2.2616295224 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4600566 O_TOT= 2.2616295 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.3631412E-01 O_TOT= 0.3631412E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 159
WF centre and spread 1 ( 0.320379, -0.004148, 0.379308 ) 0.48318196
WF centre and spread 2 ( 0.003411, 0.064971, 0.027391 ) 0.65435897
WF centre and spread 3 ( -0.001824, -0.065186, -0.246337 ) 0.52415878
WF centre and spread 4 ( -0.326938, 0.006629, 0.302629 ) 0.56992010
Sum of centres and spreads ( -0.004972, 0.002265, 0.462991 ) 2.23161981
159 -0.300E-01 2.2316198067 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4300469 O_TOT= 2.2316198 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.3000972E-01 O_TOT= -0.3000972E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 160
WF centre and spread 1 ( 0.295898, -0.019620, 0.300247 ) 0.60097649
WF centre and spread 2 ( -0.024694, -0.080914, 0.031571 ) 0.65019395
WF centre and spread 3 ( 0.028417, 0.070494, -0.250090 ) 0.49665611
WF centre and spread 4 ( -0.295005, 0.027324, 0.384169 ) 0.50761839
Sum of centres and spreads ( 0.004616, -0.002717, 0.465898 ) 2.25544494
160 0.238E-01 2.2554449412 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4538720 O_TOT= 2.2554449 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2382513E-01 O_TOT= 0.2382513E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 161
WF centre and spread 1 ( 0.319478, -0.004072, 0.380157 ) 0.48346828
WF centre and spread 2 ( 0.004410, 0.080315, 0.007119 ) 0.64794616
WF centre and spread 3 ( -0.001607, -0.080237, -0.225642 ) 0.53688418
WF centre and spread 4 ( -0.327305, 0.006374, 0.301704 ) 0.56977356
Sum of centres and spreads ( -0.005024, 0.002379, 0.463338 ) 2.23807218
161 -0.174E-01 2.2380721804 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4364993 O_TOT= 2.2380722 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.1737276E-01 O_TOT= -0.1737276E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 162
WF centre and spread 1 ( 0.298057, -0.016607, 0.303054 ) 0.59952334
WF centre and spread 2 ( -0.023508, -0.073572, 0.044486 ) 0.65291739
WF centre and spread 3 ( 0.025498, 0.057133, -0.262943 ) 0.48893448
WF centre and spread 4 ( -0.295331, 0.030334, 0.381101 ) 0.50864426
Sum of centres and spreads ( 0.004716, -0.002712, 0.465698 ) 2.25001947
162 0.119E-01 2.2500194699 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4484466 O_TOT= 2.2500195 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.1194729E-01 O_TOT= 0.1194729E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 163
WF centre and spread 1 ( 0.318783, -0.004491, 0.380721 ) 0.48358805
WF centre and spread 2 ( 0.005628, 0.092438, -0.016037 ) 0.63992317
WF centre and spread 3 ( -0.001752, -0.092150, -0.201864 ) 0.55126560
WF centre and spread 4 ( -0.327723, 0.006386, 0.300815 ) 0.56948050
Sum of centres and spreads ( -0.005065, 0.002183, 0.463635 ) 2.24425732
163 -0.576E-02 2.2442573232 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4426844 O_TOT= 2.2442573 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.5762147E-02 O_TOT= -0.5762147E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 164
WF centre and spread 1 ( 0.300136, -0.013876, 0.305302 ) 0.59791335
WF centre and spread 2 ( -0.021725, -0.065296, 0.054303 ) 0.65557381
WF centre and spread 3 ( 0.022739, 0.044188, -0.272448 ) 0.48298153
WF centre and spread 4 ( -0.296370, 0.032419, 0.378348 ) 0.50896390
Sum of centres and spreads ( 0.004780, -0.002566, 0.465506 ) 2.24543260
164 0.118E-02 2.2454325957 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4438597 O_TOT= 2.2454326 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.1175272E-02 O_TOT= 0.1175272E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 165
WF centre and spread 1 ( 0.318175, -0.005158, 0.381146 ) 0.48365083
WF centre and spread 2 ( -0.004544, -0.103857, -0.169771 ) 0.56790602
WF centre and spread 3 ( 0.002884, 0.108421, -0.051209 ) 0.62186171
WF centre and spread 4 ( -0.321644, 0.002329, 0.304101 ) 0.57699592
Sum of centres and spreads ( -0.005129, 0.001735, 0.464267 ) 2.25041449
165 0.498E-02 2.2504144877 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4488416 O_TOT= 2.2504145 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.4981892E-02 O_TOT= 0.4981892E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 166
WF centre and spread 1 ( 0.305178, -0.005874, 0.306573 ) 0.59491388
WF centre and spread 2 ( 0.013836, 0.034175, -0.279390 ) 0.47890925
WF centre and spread 3 ( -0.015743, -0.061136, 0.059315 ) 0.65505081
WF centre and spread 4 ( -0.298199, 0.030276, 0.378832 ) 0.50916928
Sum of centres and spreads ( 0.005073, -0.002558, 0.465331 ) 2.23804322
166 -0.124E-01 2.2380432183 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4364703 O_TOT= 2.2380432 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.1237127E-01 O_TOT= -0.1237127E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 167
WF centre and spread 1 ( 0.317942, -0.011217, 0.379600 ) 0.48334349
WF centre and spread 2 ( -0.007533, -0.090624, -0.202676 ) 0.55203300
WF centre and spread 3 ( 0.005473, 0.101032, -0.017576 ) 0.63280457
WF centre and spread 4 ( -0.321036, 0.003367, 0.304428 ) 0.57756141
Sum of centres and spreads ( -0.005154, 0.002558, 0.463777 ) 2.24574247
167 0.770E-02 2.2457424715 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4441696 O_TOT= 2.2457425 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.7699253E-02 O_TOT= 0.7699253E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 168
WF centre and spread 1 ( 0.305617, -0.008231, 0.305573 ) 0.59426591
WF centre and spread 2 ( 0.014190, 0.056285, -0.266207 ) 0.48774721
WF centre and spread 3 ( -0.017434, -0.077225, 0.043977 ) 0.64894842
WF centre and spread 4 ( -0.297334, 0.026202, 0.382309 ) 0.51029874
Sum of centres and spreads ( 0.005039, -0.002969, 0.465651 ) 2.24126027
168 -0.448E-02 2.2412602746 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4396874 O_TOT= 2.2412603 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.4482197E-02 O_TOT= -0.4482197E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 169
WF centre and spread 1 ( 0.319915, -0.008298, 0.378855 ) 0.48346316
WF centre and spread 2 ( -0.005397, -0.078022, -0.228487 ) 0.53553008
WF centre and spread 3 ( 0.003987, 0.085720, 0.008005 ) 0.64414687
WF centre and spread 4 ( -0.323523, 0.003286, 0.305035 ) 0.57416188
Sum of centres and spreads ( -0.005018, 0.002687, 0.463408 ) 2.23730199
169 -0.396E-02 2.2373019893 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4357291 O_TOT= 2.2373020 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.3958285E-02 O_TOT= -0.3958285E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 170
WF centre and spread 1 ( 0.303736, -0.010862, 0.305144 ) 0.59557747
WF centre and spread 2 ( 0.018168, 0.075897, -0.247507 ) 0.49799613
WF centre and spread 3 ( -0.018943, -0.090289, 0.024321 ) 0.64250265
WF centre and spread 4 ( -0.298113, 0.022206, 0.384191 ) 0.51103224
Sum of centres and spreads ( 0.004848, -0.003048, 0.466150 ) 2.24710848
170 0.981E-02 2.2471084834 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4455356 O_TOT= 2.2471085 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.9806494E-02 O_TOT= 0.9806494E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 171
WF centre and spread 1 ( 0.320956, -0.005318, 0.378713 ) 0.48425501
WF centre and spread 2 ( -0.003018, -0.065135, -0.247251 ) 0.52255823
WF centre and spread 3 ( 0.002888, 0.068989, 0.026508 ) 0.65218984
WF centre and spread 4 ( -0.325724, 0.003912, 0.305184 ) 0.57113325
Sum of centres and spreads ( -0.004899, 0.002449, 0.463155 ) 2.23013633
171 -0.170E-01 2.2301363279 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4285634 O_TOT= 2.2301363 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.1697216E-01 O_TOT= -0.1697216E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 172
WF centre and spread 1 ( 0.301883, -0.013688, 0.304259 ) 0.59667879
WF centre and spread 2 ( 0.022333, 0.093169, -0.223994 ) 0.51077995
WF centre and spread 3 ( -0.019584, -0.099914, 0.000514 ) 0.63574839
WF centre and spread 4 ( -0.299995, 0.017658, 0.385754 ) 0.51025377
Sum of centres and spreads ( 0.004638, -0.002776, 0.466534 ) 2.25346090
172 0.233E-01 2.2534608965 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4518880 O_TOT= 2.2534609 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2332457E-01 O_TOT= 0.2332457E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 173
WF centre and spread 1 ( 0.320922, -0.002883, 0.379182 ) 0.48545419
WF centre and spread 2 ( -0.000645, -0.051608, -0.261429 ) 0.51219117
WF centre and spread 3 ( 0.002110, 0.050883, 0.040581 ) 0.65797675
WF centre and spread 4 ( -0.327208, 0.005560, 0.304654 ) 0.56906965
Sum of centres and spreads ( -0.004821, 0.001951, 0.462987 ) 2.22469176
173 -0.288E-01 2.2246917623 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4231189 O_TOT= 2.2246918 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2876913E-01 O_TOT= -0.2876913E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 174
WF centre and spread 1 ( 0.300386, -0.016531, 0.302917 ) 0.59730292
WF centre and spread 2 ( 0.026264, 0.108935, -0.193684 ) 0.52717971
WF centre and spread 3 ( -0.019652, -0.107324, -0.029306 ) 0.62708347
WF centre and spread 4 ( -0.302562, 0.012789, 0.386810 ) 0.50833756
Sum of centres and spreads ( 0.004435, -0.002131, 0.466738 ) 2.25990367
174 0.352E-01 2.2599036659 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4583308 O_TOT= 2.2599037 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.3521190E-01 O_TOT= 0.3521190E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 175
WF centre and spread 1 ( 0.320310, -0.001287, 0.379888 ) 0.48658092
WF centre and spread 2 ( 0.001322, -0.036137, -0.272401 ) 0.50401588
WF centre and spread 3 ( 0.001093, 0.030538, 0.051670 ) 0.66187105
WF centre and spread 4 ( -0.327495, 0.008105, 0.303709 ) 0.56844951
Sum of centres and spreads ( -0.004770, 0.001219, 0.462866 ) 2.22091735
175 -0.390E-01 2.2209173492 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4193445 O_TOT= 2.2209173 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.3898632E-01 O_TOT= -0.3898632E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 176
WF centre and spread 1 ( 0.299865, -0.019136, 0.301258 ) 0.59696738
WF centre and spread 2 ( -0.021590, -0.114387, -0.070043 ) 0.61088685
WF centre and spread 3 ( 0.030983, 0.120296, -0.151776 ) 0.55409495
WF centre and spread 4 ( -0.304887, 0.012162, 0.387039 ) 0.50360424
Sum of centres and spreads ( 0.004371, -0.001065, 0.466477 ) 2.26555342
176 0.446E-01 2.2655534166 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4639805 O_TOT= 2.2655534 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.4463607E-01 O_TOT= 0.4463607E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 177
WF centre and spread 1 ( 0.323768, -0.006092, 0.375610 ) 0.48201973
WF centre and spread 2 ( 0.000882, 0.017160, 0.057722 ) 0.66268671
WF centre and spread 3 ( -0.003055, -0.018730, -0.276540 ) 0.50598822
WF centre and spread 4 ( -0.326350, 0.008386, 0.305449 ) 0.56930012
Sum of centres and spreads ( -0.004755, 0.000723, 0.462241 ) 2.21999478
177 -0.456E-01 2.2199947755 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4184219 O_TOT= 2.2199948 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.4555864E-01 O_TOT= -0.4555864E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 178
WF centre and spread 1 ( 0.297298, -0.024030, 0.295896 ) 0.59828729
WF centre and spread 2 ( -0.025333, -0.100655, -0.023908 ) 0.63475346
WF centre and spread 3 ( 0.031612, 0.105984, -0.194900 ) 0.52961642
WF centre and spread 4 ( -0.299153, 0.016759, 0.389119 ) 0.50389773
Sum of centres and spreads ( 0.004423, -0.001942, 0.466207 ) 2.26655491
178 0.466E-01 2.2665549068 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4649820 O_TOT= 2.2665549 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.4656013E-01 O_TOT= 0.4656013E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 179
WF centre and spread 1 ( 0.321764, -0.004841, 0.377859 ) 0.48265787
WF centre and spread 2 ( 0.002214, 0.041082, 0.047293 ) 0.66009569
WF centre and spread 3 ( -0.002366, -0.042129, -0.266409 ) 0.51173398
WF centre and spread 4 ( -0.326498, 0.007526, 0.303814 ) 0.56991035
Sum of centres and spreads ( -0.004885, 0.001638, 0.462558 ) 2.22439790
179 -0.422E-01 2.2243978958 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4228250 O_TOT= 2.2243979 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.4215701E-01 O_TOT= -0.4215701E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 180
WF centre and spread 1 ( 0.294415, -0.023076, 0.296725 ) 0.60143903
WF centre and spread 2 ( -0.025464, -0.090241, 0.008592 ) 0.64512771
WF centre and spread 3 ( 0.031587, 0.088543, -0.226827 ) 0.51040190
WF centre and spread 4 ( -0.296066, 0.022287, 0.387624 ) 0.50568056
Sum of centres and spreads ( 0.004471, -0.002487, 0.466114 ) 2.26264920
180 0.383E-01 2.2626492031 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4610763 O_TOT= 2.2626492 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.3825131E-01 O_TOT= 0.3825131E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 181
WF centre and spread 1 ( 0.320555, -0.004217, 0.379129 ) 0.48310989
WF centre and spread 2 ( 0.003258, 0.062049, 0.030477 ) 0.65528467
WF centre and spread 3 ( -0.001899, -0.062332, -0.249465 ) 0.52223433
WF centre and spread 4 ( -0.326877, 0.006713, 0.302788 ) 0.56993209
Sum of centres and spreads ( -0.004962, 0.002213, 0.462929 ) 2.23056098
181 -0.321E-01 2.2305609843 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4289881 O_TOT= 2.2305610 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.3208822E-01 O_TOT= -0.3208822E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 182
WF centre and spread 1 ( 0.295565, -0.020137, 0.299736 ) 0.60116973
WF centre and spread 2 ( -0.024840, -0.082114, 0.029004 ) 0.64968245
WF centre and spread 3 ( 0.028907, 0.072825, -0.247496 ) 0.49819121
WF centre and spread 4 ( -0.295036, 0.026724, 0.384688 ) 0.50738648
Sum of centres and spreads ( 0.004597, -0.002702, 0.465931 ) 2.25642986
182 0.259E-01 2.2564298616 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4548570 O_TOT= 2.2564299 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2586888E-01 O_TOT= 0.2586888E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 183
WF centre and spread 1 ( 0.319608, -0.004042, 0.380043 ) 0.48343583
WF centre and spread 2 ( 0.004233, 0.078071, 0.010582 ) 0.64908411
WF centre and spread 3 ( -0.001613, -0.078037, -0.229191 ) 0.53470855
WF centre and spread 4 ( -0.327244, 0.006390, 0.301850 ) 0.56980730
Sum of centres and spreads ( -0.005017, 0.002382, 0.463285 ) 2.23703579
183 -0.194E-01 2.2370357882 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4354629 O_TOT= 2.2370358 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.1939407E-01 O_TOT= -0.1939407E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 184
WF centre and spread 1 ( 0.297705, -0.017077, 0.302637 ) 0.59977879
WF centre and spread 2 ( -0.023738, -0.074796, 0.042645 ) 0.65249645
WF centre and spread 3 ( 0.025961, 0.059237, -0.261135 ) 0.49003732
WF centre and spread 4 ( -0.295225, 0.029913, 0.381582 ) 0.50852395
Sum of centres and spreads ( 0.004702, -0.002723, 0.465730 ) 2.25083653
184 0.138E-01 2.2508365258 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4492636 O_TOT= 2.2508365 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.1380074E-01 O_TOT= 0.1380074E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 185
WF centre and spread 1 ( 0.318888, -0.004401, 0.380641 ) 0.48357484
WF centre and spread 2 ( 0.005413, 0.090630, -0.011984 ) 0.64137844
WF centre and spread 3 ( -0.001711, -0.090370, -0.206029 ) 0.54877804
WF centre and spread 4 ( -0.327648, 0.006377, 0.300961 ) 0.56953924
Sum of centres and spreads ( -0.005059, 0.002235, 0.463589 ) 2.24327056
185 -0.757E-02 2.2432705593 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4416977 O_TOT= 2.2432706 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.7565966E-02 O_TOT= -0.7565966E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 186
WF centre and spread 1 ( 0.299806, -0.014308, 0.304967 ) 0.59817987
WF centre and spread 2 ( -0.022067, -0.066769, 0.052848 ) 0.65512174
WF centre and spread 3 ( 0.023184, 0.046343, -0.271052 ) 0.48387655
WF centre and spread 4 ( -0.296152, 0.032134, 0.378774 ) 0.50896373
Sum of centres and spreads ( 0.004772, -0.002600, 0.465536 ) 2.24614189
186 0.287E-02 2.2461418920 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4445690 O_TOT= 2.2461419 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2871333E-02 O_TOT= 0.2871333E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 187
WF centre and spread 1 ( 0.318271, -0.005038, 0.381082 ) 0.48364104
WF centre and spread 2 ( -0.004504, -0.102494, -0.175116 ) 0.56487946
WF centre and spread 3 ( 0.002808, 0.107074, -0.045900 ) 0.62414186
WF centre and spread 4 ( -0.321699, 0.002314, 0.304157 ) 0.57690779
Sum of centres and spreads ( -0.005123, 0.001856, 0.464223 ) 2.24957015
187 0.343E-02 2.2495701532 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4479973 O_TOT= 2.2495702 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.3428261E-02 O_TOT= 0.3428261E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 188
WF centre and spread 1 ( 0.304891, -0.006246, 0.306487 ) 0.59517824
WF centre and spread 2 ( 0.014279, 0.037434, -0.277859 ) 0.47973968
WF centre and spread 3 ( -0.016228, -0.063792, 0.057611 ) 0.65416881
WF centre and spread 4 ( -0.297881, 0.029962, 0.379161 ) 0.50962348
Sum of centres and spreads ( 0.005061, -0.002642, 0.465400 ) 2.23871021
188 -0.109E-01 2.2387102091 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4371373 O_TOT= 2.2387102 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.1085994E-01 O_TOT= -0.1085994E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 189
WF centre and spread 1 ( 0.318306, -0.010797, 0.379434 ) 0.48329532
WF centre and spread 2 ( -0.007281, -0.088895, -0.206853 ) 0.54943998
WF centre and spread 3 ( 0.005183, 0.099025, -0.013438 ) 0.63463410
WF centre and spread 4 ( -0.321340, 0.003273, 0.304578 ) 0.57713289
Sum of centres and spreads ( -0.005133, 0.002606, 0.463720 ) 2.24450229
189 0.579E-02 2.2445022918 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4429294 O_TOT= 2.2445023 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.5792083E-02 O_TOT= 0.5792083E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 190
WF centre and spread 1 ( 0.305354, -0.008577, 0.305518 ) 0.59447091
WF centre and spread 2 ( 0.014707, 0.059235, -0.263845 ) 0.48905441
WF centre and spread 3 ( -0.017750, -0.079392, 0.041469 ) 0.64800428
WF centre and spread 4 ( -0.297294, 0.025728, 0.382584 ) 0.51054930
Sum of centres and spreads ( 0.005017, -0.003005, 0.465726 ) 2.24207890
190 -0.242E-02 2.2420788988 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4405060 O_TOT= 2.2420789 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2423393E-02 O_TOT= -0.2423393E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 191
WF centre and spread 1 ( 0.320133, -0.007871, 0.378788 ) 0.48352985
WF centre and spread 2 ( -0.005082, -0.076209, -0.231500 ) 0.53351251
WF centre and spread 3 ( 0.003795, 0.083446, 0.010977 ) 0.64543972
WF centre and spread 4 ( -0.323845, 0.003306, 0.305101 ) 0.57371596
Sum of centres and spreads ( -0.004999, 0.002673, 0.463366 ) 2.23619803
191 -0.588E-02 2.2361980322 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4346251 O_TOT= 2.2361980 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.5880867E-02 O_TOT= -0.5880867E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 192
WF centre and spread 1 ( 0.303470, -0.011249, 0.305044 ) 0.59575092
WF centre and spread 2 ( 0.018741, 0.078460, -0.244494 ) 0.49964352
WF centre and spread 3 ( -0.019083, -0.091837, 0.021221 ) 0.64158205
WF centre and spread 4 ( -0.298308, 0.021595, 0.384441 ) 0.51101198
Sum of centres and spreads ( 0.004820, -0.003031, 0.466212 ) 2.24798846
192 0.118E-01 2.2479884566 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4464156 O_TOT= 2.2479885 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.1179042E-01 O_TOT= 0.1179042E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 193
WF centre and spread 1 ( 0.321007, -0.004931, 0.378751 ) 0.48440916
WF centre and spread 2 ( -0.002674, -0.063285, -0.249487 ) 0.52095298
WF centre and spread 3 ( 0.002769, 0.066528, 0.028716 ) 0.65312848
WF centre and spread 4 ( -0.325987, 0.004081, 0.305147 ) 0.57077267
Sum of centres and spreads ( -0.004886, 0.002393, 0.463127 ) 2.22926330
193 -0.187E-01 2.2292632982 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4276904 O_TOT= 2.2292633 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.1872516E-01 O_TOT= -0.1872516E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 194
WF centre and spread 1 ( 0.301639, -0.014093, 0.304096 ) 0.59680422
WF centre and spread 2 ( 0.022917, 0.095475, -0.220201 ) 0.51283678
WF centre and spread 3 ( -0.019622, -0.101076, -0.003258 ) 0.63469418
WF centre and spread 4 ( -0.300326, 0.016986, 0.385937 ) 0.51004381
Sum of centres and spreads ( 0.004608, -0.002709, 0.466576 ) 2.25437899
194 0.251E-01 2.2543789933 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4528061 O_TOT= 2.2543790 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2511570E-01 O_TOT= 0.2511570E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 195
WF centre and spread 1 ( 0.320858, -0.002605, 0.379275 ) 0.48562868
WF centre and spread 2 ( -0.000335, -0.049578, -0.263158 ) 0.51090484
WF centre and spread 3 ( 0.001996, 0.048173, 0.042314 ) 0.65864057
WF centre and spread 4 ( -0.327332, 0.005872, 0.304537 ) 0.56888452
Sum of centres and spreads ( -0.004812, 0.001862, 0.462968 ) 2.22405861
195 -0.303E-01 2.2240586131 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4224857 O_TOT= 2.2240586 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.3032038E-01 O_TOT= -0.3032038E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 196
WF centre and spread 1 ( 0.300234, -0.016921, 0.302696 ) 0.59732802
WF centre and spread 2 ( -0.021163, -0.109738, -0.034618 ) 0.62407439
WF centre and spread 3 ( 0.028955, 0.108814, -0.187925 ) 0.53507227
WF centre and spread 4 ( -0.303532, 0.015775, 0.386258 ) 0.50452113
Sum of centres and spreads ( 0.004495, -0.002071, 0.466411 ) 2.26099580
196 0.369E-01 2.2609958045 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.4594229 O_TOT= 2.2609958 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.3693719E-01 O_TOT= 0.3693719E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 197
WF centre and spread 1 ( 0.322454, -0.006603, 0.376858 ) 0.48268473
WF centre and spread 2 ( 0.002388, 0.037799, 0.049902 ) 0.66051367
WF centre and spread 3 ( -0.002979, -0.037474, -0.268882 ) 0.51063931
WF centre and spread 4 ( -0.326687, 0.007820, 0.304581 ) 0.56931119
Sum of centres and spreads ( -0.004825, 0.001541, 0.462460 ) 2.22314890
197 -0.378E-01 2.2231488960 0.05 <-- CONV
O_D= 0.0000000 O_OD= 0.4215760 O_TOT= 2.2231489 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.3784691E-01 O_TOT= -0.3784691E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 198
WF centre and spread 1 ( 0.295783, -0.022977, 0.297007 ) 0.60009402
WF centre and spread 2 ( -0.025231, -0.092653, 0.002698 ) 0.64313731
WF centre and spread 3 ( 0.030949, 0.092138, -0.221395 ) 0.51402171
WF centre and spread 4 ( -0.297029, 0.021065, 0.387812 ) 0.50535699
Sum of centres and spreads ( 0.004472, -0.002426, 0.466122 ) 2.26261002
198 0.395E-01 2.2626100224 0.05 <-- CONV
O_D= 0.0000000 O_OD= 0.4610371 O_TOT= 2.2626100 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.3946113E-01 O_TOT= 0.3946113E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 199
WF centre and spread 1 ( 0.320766, -0.004400, 0.378910 ) 0.48310358
WF centre and spread 2 ( 0.003095, 0.058177, 0.034310 ) 0.65639478
WF centre and spread 3 ( -0.001978, -0.058510, -0.253377 ) 0.51977434
WF centre and spread 4 ( -0.326827, 0.006865, 0.303013 ) 0.56989200
Sum of centres and spreads ( -0.004945, 0.002132, 0.462856 ) 2.22916470
199 -0.334E-01 2.2291646985 0.05 <-- CONV
O_D= 0.0000000 O_OD= 0.4275918 O_TOT= 2.2291647 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.3344532E-01 O_TOT= -0.3344532E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 200
WF centre and spread 1 ( 0.295286, -0.020748, 0.299140 ) 0.60127320
WF centre and spread 2 ( -0.024994, -0.083754, 0.025404 ) 0.64890790
WF centre and spread 3 ( 0.029451, 0.075926, -0.243889 ) 0.50035663
WF centre and spread 4 ( -0.295171, 0.025896, 0.385315 ) 0.50708259
Sum of centres and spreads ( 0.004572, -0.002679, 0.465970 ) 2.25762032
200 0.285E-01 2.2576203200 0.05 <-- CONV
O_D= 0.0000000 O_OD= 0.4560474 O_TOT= 2.2576203 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2845562E-01 O_TOT= 0.2845562E-01 <-- DLTA
------------------------------------------------------------------------------
Writing checkpoint file h2o.chk... done
Final State
WF centre and spread 1 ( 0.295286, -0.020748, 0.299140 ) 0.60127320
WF centre and spread 2 ( -0.024994, -0.083754, 0.025404 ) 0.64890790
WF centre and spread 3 ( 0.029451, 0.075926, -0.243889 ) 0.50035663
WF centre and spread 4 ( -0.295171, 0.025896, 0.385315 ) 0.50708259
Sum of centres and spreads ( 0.004572, -0.002679, 0.465970 ) 2.25762032
Spreads (Ang^2) Omega I = 1.801572892
================ Omega D = 0.000000000
Omega OD = 0.456047428
Final Spread (Ang^2) Omega Total = 2.257620320
------------------------------------------------------------------------------
Time for wannierise 0.028 (sec)
Writing checkpoint file h2o.chk... done
Total Execution Time 0.048 (sec)
*===========================================================================*
| TIMING INFORMATION |
*===========================================================================*
| Tag Ncalls Time (s)|
|---------------------------------------------------------------------------|
|kmesh: get : 1 0.020|
|overlap: read : 1 0.000|
|wann: main_gamma : 1 0.028|
*---------------------------------------------------------------------------*
All done: wannier90 exiting
-------------- next part --------------
Program PWSCF v.5.0 starts on 17Jul2012 at 14:30:39
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote.php
Parallel version (MPI), running on 1 processors
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Waiting for input...
Reading input from standard input
Presently no symmetry can be used with electric field
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 22365 8961 2233 2513893 635755 79501
bravais-lattice index = 0
lattice parameter (alat) = 20.0311 a.u.
unit-cell volume = 8037.3745 (a.u.)^3
number of atoms/cell = 3
number of atomic types = 2
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 70.0000 Ry
charge density cutoff = 700.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA LYP B88 BLYP ( 1 3 1 3 0)
EXX-fraction = 0.00
nstep = 500
celldm(1)= 0.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for H read from file:
/home/pedro/Documentos/espresso-5.0/pseudo/H.blyp-van_ak.UPF
MD5 check sum: 43b56d53567289e609a4f62df139f449
Pseudo is Ultrasoft, Zval = 1.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 615 points, 1 beta functions with:
l(1) = 0
Q(r) pseudized with 8 coefficients, rinner = 0.800
PseudoPot. # 2 for O read from file:
/home/pedro/Documentos/espresso-5.0/pseudo/O.blyp-van_ak.UPF
MD5 check sum: 183ffcd2817aedfb9c735dec17c858da
Pseudo is Ultrasoft, Zval = 6.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 737 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800
atomic species valence mass pseudopotential
H 1.00 1.00790 H ( 1.00)
O 6.00 15.99940 O ( 1.00)
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 O tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 H tau( 2) = ( 0.0726415 0.0000000 0.0584906 )
3 H tau( 3) = ( -0.0726415 0.0000000 0.0584906 )
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 2513893 G-vectors FFT dimensions: ( 180, 180, 180)
Smooth grid: 635755 G-vectors FFT dimensions: ( 108, 108, 108)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 4.85 Mb ( 79501, 4)
NL pseudopotentials 12.13 Mb ( 79501, 10)
Each V/rho on FFT grid 88.99 Mb (5832000)
Each G-vector array 19.18 Mb (2513893)
G-vector shells 0.05 Mb ( 5932)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 19.41 Mb ( 79501, 16)
Each subspace H/S matrix 0.00 Mb ( 16, 16)
Each <psi_i|beta_j> matrix 0.00 Mb ( 10, 4)
Arrays for rho mixing 711.91 Mb (5832000, 8)
Initial potential from superposition of free atoms
Check: negative starting charge= -0.000369
starting charge 7.99998, renormalised to 8.00000
negative rho (up, down): 0.369E-03 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 0.0000 Ry au, 0.0000 Debye
Dipole field 0.0000 Ry au
Potential amp. -0.0000 Ry
Total length 18.0280 bohr
Starting wfc are 6 randomized atomic wfcs
total cpu time spent up to now is 13.4 secs
per-process dynamical memory: 812.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
negative rho (up, down): 0.172E-02 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 0.8711 Ry au, 2.2141 Debye
Dipole field 0.0014 Ry au
Potential amp. -0.0491 Ry
Total length 18.0280 bohr
total cpu time spent up to now is 29.5 secs
total energy = -34.20152607 Ry
Harris-Foulkes estimate = -34.56642241 Ry
estimated scf accuracy < 0.49104755 Ry
iteration # 2 ecut= 70.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.14E-03, avg # of iterations = 3.0
negative rho (up, down): 0.213E-02 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 0.5840 Ry au, 1.4843 Debye
Dipole field 0.0009 Ry au
Potential amp. -0.0329 Ry
Total length 18.0280 bohr
total cpu time spent up to now is 46.1 secs
total energy = -34.28232735 Ry
Harris-Foulkes estimate = -34.59488834 Ry
estimated scf accuracy < 0.68929356 Ry
iteration # 3 ecut= 70.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.14E-03, avg # of iterations = 3.0
negative rho (up, down): 0.302E-02 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 0.7387 Ry au, 1.8776 Debye
Dipole field 0.0012 Ry au
Potential amp. -0.0416 Ry
Total length 18.0280 bohr
total cpu time spent up to now is 63.2 secs
total energy = -34.42171589 Ry
Harris-Foulkes estimate = -34.42568087 Ry
estimated scf accuracy < 0.00702326 Ry
iteration # 4 ecut= 70.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.78E-05, avg # of iterations = 2.0
negative rho (up, down): 0.285E-02 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 0.7221 Ry au, 1.8355 Debye
Dipole field 0.0011 Ry au
Potential amp. -0.0407 Ry
Total length 18.0280 bohr
total cpu time spent up to now is 79.9 secs
total energy = -34.42308455 Ry
Harris-Foulkes estimate = -34.42324004 Ry
estimated scf accuracy < 0.00072084 Ry
iteration # 5 ecut= 70.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.01E-06, avg # of iterations = 2.0
negative rho (up, down): 0.289E-02 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 0.7159 Ry au, 1.8196 Debye
Dipole field 0.0011 Ry au
Potential amp. -0.0404 Ry
Total length 18.0280 bohr
total cpu time spent up to now is 97.1 secs
total energy = -34.42314859 Ry
Harris-Foulkes estimate = -34.42319926 Ry
estimated scf accuracy < 0.00003178 Ry
iteration # 6 ecut= 70.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.97E-07, avg # of iterations = 2.0
negative rho (up, down): 0.293E-02 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 0.7152 Ry au, 1.8179 Debye
Dipole field 0.0011 Ry au
Potential amp. -0.0403 Ry
Total length 18.0280 bohr
total cpu time spent up to now is 113.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 79501 PWs) bands (ev):
-24.8435 -12.5614 -9.1444 -7.1430
! total energy = -34.42311964 Ry
Harris-Foulkes estimate = -34.42315692 Ry
estimated scf accuracy < 0.00000072 Ry
The total energy is the sum of the following terms:
one-electron contribution = -64.03550645 Ry
hartree contribution = 33.46680129 Ry
xc contribution = -8.35042686 Ry
ewald contribution = 4.49521263 Ry
electric field correction = 0.00079975 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (Ry/au):
atom 1 type 2 force = 0.00000043 -0.00000023 0.02983235
atom 2 type 1 force = -0.00924827 -0.00000005 -0.01491645
atom 3 type 1 force = 0.00924785 0.00000028 -0.01491591
Total force = 0.038807 Total SCF correction = 0.001103
BFGS Geometry Optimization
number of scf cycles = 1
number of bfgs steps = 0
energy new = -34.4231196379 Ry
new trust radius = 0.0298323549 bohr
new conv_thr = 0.0000010000 Ry
ATOMIC_POSITIONS (angstrom)
O 0.000000226 -0.000000121 0.015786602
H 0.765106024 -0.000000026 0.612106556
H -0.765106251 0.000000148 0.612106841
Writing output data file h2o.save
Check: negative starting charge= -0.000369
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.000370
negative rho (up, down): 0.290E-02 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 0.7152 Ry au, 1.8179 Debye
Dipole field 0.0011 Ry au
Potential amp. -0.0403 Ry
Total length 18.0280 bohr
total cpu time spent up to now is 132.6 secs
per-process dynamical memory: 778.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
negative rho (up, down): 0.286E-02 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 0.7140 Ry au, 1.8148 Debye
Dipole field 0.0011 Ry au
Potential amp. -0.0402 Ry
Total length 18.0280 bohr
total cpu time spent up to now is 150.3 secs
total energy = -34.42302267 Ry
Harris-Foulkes estimate = -34.42343907 Ry
estimated scf accuracy < 0.00100539 Ry
iteration # 2 ecut= 70.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.26E-05, avg # of iterations = 3.0
negative rho (up, down): 0.289E-02 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 0.7031 Ry au, 1.7871 Debye
Dipole field 0.0011 Ry au
Potential amp. -0.0396 Ry
Total length 18.0280 bohr
total cpu time spent up to now is 167.1 secs
total energy = -34.42323415 Ry
Harris-Foulkes estimate = -34.42377438 Ry
estimated scf accuracy < 0.00111144 Ry
iteration # 3 ecut= 70.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.26E-05, avg # of iterations = 2.0
negative rho (up, down): 0.286E-02 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 0.7027 Ry au, 1.7861 Debye
Dipole field 0.0011 Ry au
Potential amp. -0.0396 Ry
Total length 18.0280 bohr
total cpu time spent up to now is 183.3 secs
total energy = -34.42349500 Ry
Harris-Foulkes estimate = -34.42346386 Ry
estimated scf accuracy < 0.00000626 Ry
iteration # 4 ecut= 70.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.82E-08, avg # of iterations = 2.0
negative rho (up, down): 0.287E-02 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 0.7053 Ry au, 1.7927 Debye
Dipole field 0.0011 Ry au
Potential amp. -0.0398 Ry
Total length 18.0280 bohr
total cpu time spent up to now is 198.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 79501 PWs) bands (ev):
-25.0112 -12.8112 -9.0839 -7.1684
! total energy = -34.42348595 Ry
Harris-Foulkes estimate = -34.42349434 Ry
estimated scf accuracy < 0.00000076 Ry
The total energy is the sum of the following terms:
one-electron contribution = -64.45572880 Ry
hartree contribution = 33.67046737 Ry
xc contribution = -8.38329911 Ry
ewald contribution = 4.74429685 Ry
electric field correction = 0.00077774 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au):
atom 1 type 2 force = -0.00000099 0.00000004 -0.01386999
atom 2 type 1 force = 0.01386354 -0.00000002 0.00693543
atom 3 type 1 force = -0.01386255 -0.00000002 0.00693456
Total force = 0.025941 Total SCF correction = 0.002072
number of scf cycles = 2
number of bfgs steps = 1
energy old = -34.4231196379 Ry
energy new = -34.4234859511 Ry
CASE: energy _new < energy _old
new trust radius = 0.0091622950 bohr
new conv_thr = 0.0000000366 Ry
ATOMIC_POSITIONS (angstrom)
O -0.000000093 -0.000000112 0.011827007
H 0.769531811 -0.000000035 0.614086492
H -0.769531718 0.000000147 0.614086500
Writing output data file h2o.save
Check: negative starting charge= -0.000370
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.000369
negative rho (up, down): 0.288E-02 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 0.7053 Ry au, 1.7927 Debye
Dipole field 0.0011 Ry au
Potential amp. -0.0398 Ry
Total length 18.0280 bohr
total cpu time spent up to now is 217.4 secs
per-process dynamical memory: 778.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
negative rho (up, down): 0.288E-02 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 0.7033 Ry au, 1.7875 Debye
Dipole field 0.0011 Ry au
Potential amp. -0.0396 Ry
Total length 18.0280 bohr
total cpu time spent up to now is 234.5 secs
total energy = -34.42364082 Ry
Harris-Foulkes estimate = -34.42372948 Ry
estimated scf accuracy < 0.00013888 Ry
iteration # 2 ecut= 70.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.74E-06, avg # of iterations = 3.0
negative rho (up, down): 0.290E-02 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 0.7072 Ry au, 1.7975 Debye
Dipole field 0.0011 Ry au
Potential amp. -0.0399 Ry
Total length 18.0280 bohr
total cpu time spent up to now is 251.3 secs
total energy = -34.42364826 Ry
Harris-Foulkes estimate = -34.42373487 Ry
estimated scf accuracy < 0.00015729 Ry
iteration # 3 ecut= 70.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.74E-06, avg # of iterations = 2.0
negative rho (up, down): 0.290E-02 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 0.7071 Ry au, 1.7971 Debye
Dipole field 0.0011 Ry au
Potential amp. -0.0399 Ry
Total length 18.0280 bohr
total cpu time spent up to now is 268.1 secs
total energy = -34.42367526 Ry
Harris-Foulkes estimate = -34.42368051 Ry
estimated scf accuracy < 0.00000072 Ry
iteration # 4 ecut= 70.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.97E-09, avg # of iterations = 2.0
negative rho (up, down): 0.290E-02 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 0.7065 Ry au, 1.7958 Debye
Dipole field 0.0011 Ry au
Potential amp. -0.0398 Ry
Total length 18.0280 bohr
total cpu time spent up to now is 284.5 secs
total energy = -34.42367796 Ry
Harris-Foulkes estimate = -34.42367710 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 5 ecut= 70.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.45E-09, avg # of iterations = 2.0
negative rho (up, down): 0.290E-02 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 0.7062 Ry au, 1.7950 Debye
Dipole field 0.0011 Ry au
Potential amp. -0.0398 Ry
Total length 18.0280 bohr
total cpu time spent up to now is 299.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 79501 PWs) bands (ev):
-24.9359 -12.7351 -9.0827 -7.1541
! total energy = -34.42367987 Ry
Harris-Foulkes estimate = -34.42367872 Ry
estimated scf accuracy < 0.00000002 Ry
The total energy is the sum of the following terms:
one-electron contribution = -64.28947901 Ry
hartree contribution = 33.59036819 Ry
xc contribution = -8.37031744 Ry
ewald contribution = 4.64496867 Ry
electric field correction = 0.00077972 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (Ry/au):
atom 1 type 2 force = 0.00000028 0.00000000 0.00194071
atom 2 type 1 force = 0.00316770 -0.00000001 -0.00097048
atom 3 type 1 force = -0.00316798 0.00000000 -0.00097023
Total force = 0.005071 Total SCF correction = 0.000208
number of scf cycles = 3
number of bfgs steps = 2
energy old = -34.4234859511 Ry
energy new = -34.4236798748 Ry
CASE: energy _new < energy _old
new trust radius = 0.0041314597 bohr
new conv_thr = 0.0000000194 Ry
ATOMIC_POSITIONS (angstrom)
O 0.000000042 -0.000000114 0.013026882
H 0.771634043 -0.000000040 0.613486492
H -0.771634085 0.000000154 0.613486626
Writing output data file h2o.save
Check: negative starting charge= -0.000369
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.000369
negative rho (up, down): 0.289E-02 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 0.7062 Ry au, 1.7950 Debye
Dipole field 0.0011 Ry au
Potential amp. -0.0398 Ry
Total length 18.0280 bohr
total cpu time spent up to now is 317.8 secs
per-process dynamical memory: 778.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.24E-08, avg # of iterations = 3.0
negative rho (up, down): 0.290E-02 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 0.7048 Ry au, 1.7914 Debye
Dipole field 0.0011 Ry au
Potential amp. -0.0397 Ry
Total length 18.0280 bohr
total cpu time spent up to now is 340.1 secs
total energy = -34.42370610 Ry
Harris-Foulkes estimate = -34.42371995 Ry
estimated scf accuracy < 0.00000107 Ry
iteration # 2 ecut= 70.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.34E-08, avg # of iterations = 1.0
negative rho (up, down): 0.290E-02 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 0.7044 Ry au, 1.7904 Debye
Dipole field 0.0011 Ry au
Potential amp. -0.0397 Ry
Total length 18.0280 bohr
total cpu time spent up to now is 356.0 secs
total energy = -34.42370118 Ry
Harris-Foulkes estimate = -34.42370699 Ry
estimated scf accuracy < 0.00000008 Ry
iteration # 3 ecut= 70.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.02E-09, avg # of iterations = 3.0
negative rho (up, down): 0.290E-02 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 0.7047 Ry au, 1.7912 Debye
Dipole field 0.0011 Ry au
Potential amp. -0.0397 Ry
Total length 18.0280 bohr
total cpu time spent up to now is 371.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 79501 PWs) bands (ev):
-24.9243 -12.7452 -9.0670 -7.1519
! total energy = -34.42370051 Ry
Harris-Foulkes estimate = -34.42370047 Ry
estimated scf accuracy < 8.3E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -64.27568354 Ry
hartree contribution = 33.58477188 Ry
xc contribution = -8.36939916 Ry
ewald contribution = 4.63583384 Ry
electric field correction = 0.00077647 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 2 force = -0.00000025 -0.00000005 0.00198966
atom 2 type 1 force = 0.00144680 0.00000002 -0.00099473
atom 3 type 1 force = -0.00144656 0.00000002 -0.00099493
Total force = 0.003182 Total SCF correction = 0.000127
number of scf cycles = 4
number of bfgs steps = 3
energy old = -34.4236798748 Ry
energy new = -34.4237005070 Ry
CASE: energy _new < energy _old
new trust radius = 0.0058521982 bohr
new conv_thr = 0.0000000100 Ry
ATOMIC_POSITIONS (angstrom)
O -0.000000301 -0.000000176 0.015410734
H 0.774492386 -0.000000014 0.612294706
H -0.774492085 0.000000191 0.612294560
Writing output data file h2o.save
Check: negative starting charge= -0.000369
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.000369
negative rho (up, down): 0.288E-02 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 0.7047 Ry au, 1.7912 Debye
Dipole field 0.0011 Ry au
Potential amp. -0.0397 Ry
Total length 18.0280 bohr
total cpu time spent up to now is 390.4 secs
per-process dynamical memory: 778.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.16E-08, avg # of iterations = 1.0
negative rho (up, down): 0.290E-02 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 0.7023 Ry au, 1.7851 Debye
Dipole field 0.0011 Ry au
Potential amp. -0.0396 Ry
Total length 18.0280 bohr
total cpu time spent up to now is 413.1 secs
total energy = -34.42371986 Ry
Harris-Foulkes estimate = -34.42373590 Ry
estimated scf accuracy < 0.00000327 Ry
iteration # 2 ecut= 70.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.08E-08, avg # of iterations = 2.0
negative rho (up, down): 0.290E-02 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 0.7017 Ry au, 1.7834 Debye
Dipole field 0.0011 Ry au
Potential amp. -0.0396 Ry
Total length 18.0280 bohr
total cpu time spent up to now is 429.6 secs
total energy = -34.42371685 Ry
Harris-Foulkes estimate = -34.42372193 Ry
estimated scf accuracy < 0.00000090 Ry
iteration # 3 ecut= 70.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.13E-08, avg # of iterations = 3.0
negative rho (up, down): 0.290E-02 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 0.7016 Ry au, 1.7833 Debye
Dipole field 0.0011 Ry au
Potential amp. -0.0396 Ry
Total length 18.0280 bohr
total cpu time spent up to now is 446.8 secs
total energy = -34.42371534 Ry
Harris-Foulkes estimate = -34.42371731 Ry
estimated scf accuracy < 0.00000030 Ry
iteration # 4 ecut= 70.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.81E-09, avg # of iterations = 2.0
negative rho (up, down): 0.290E-02 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 0.7017 Ry au, 1.7836 Debye
Dipole field 0.0011 Ry au
Potential amp. -0.0396 Ry
Total length 18.0280 bohr
total cpu time spent up to now is 462.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 79501 PWs) bands (ev):
-24.9135 -12.7693 -9.0411 -7.1487
! total energy = -34.42371510 Ry
Harris-Foulkes estimate = -34.42371519 Ry
estimated scf accuracy < 2.0E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -64.27125514 Ry
hartree contribution = 33.58353322 Ry
xc contribution = -8.36917050 Ry
ewald contribution = 4.63240747 Ry
electric field correction = 0.00076985 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au):
atom 1 type 2 force = 0.00000115 0.00000014 0.00041813
atom 2 type 1 force = -0.00009659 -0.00000006 -0.00020952
atom 3 type 1 force = 0.00009544 -0.00000008 -0.00020860
Total force = 0.000530 Total SCF correction = 0.000043
number of scf cycles = 5
number of bfgs steps = 4
energy old = -34.4237005070 Ry
energy new = -34.4237151009 Ry
CASE: energy _new < energy _old
new trust radius = 0.0004502738 bohr
new conv_thr = 0.0000000100 Ry
ATOMIC_POSITIONS (angstrom)
O 0.000000336 -0.000000099 0.015649008
H 0.774616719 -0.000000049 0.612175317
H -0.774617055 0.000000148 0.612175675
Writing output data file h2o.save
Check: negative starting charge= -0.000369
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.000369
negative rho (up, down): 0.290E-02 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 0.7017 Ry au, 1.7836 Debye
Dipole field 0.0011 Ry au
Potential amp. -0.0396 Ry
Total length 18.0280 bohr
total cpu time spent up to now is 482.8 secs
per-process dynamical memory: 778.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.14E-10, avg # of iterations = 3.0
negative rho (up, down): 0.290E-02 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 0.7014 Ry au, 1.7829 Debye
Dipole field 0.0011 Ry au
Potential amp. -0.0395 Ry
Total length 18.0280 bohr
total cpu time spent up to now is 505.9 secs
total energy = -34.42371569 Ry
Harris-Foulkes estimate = -34.42371694 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 2 ecut= 70.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.44E-10, avg # of iterations = 3.0
negative rho (up, down): 0.290E-02 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 0.7014 Ry au, 1.7827 Debye
Dipole field 0.0011 Ry au
Potential amp. -0.0395 Ry
Total length 18.0280 bohr
total cpu time spent up to now is 522.3 secs
total energy = -34.42371604 Ry
Harris-Foulkes estimate = -34.42371585 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 3 ecut= 70.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.47E-10, avg # of iterations = 3.0
negative rho (up, down): 0.290E-02 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 0.7014 Ry au, 1.7828 Debye
Dipole field 0.0011 Ry au
Potential amp. -0.0395 Ry
Total length 18.0280 bohr
total cpu time spent up to now is 537.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 79501 PWs) bands (ev):
-24.9142 -12.7724 -9.0396 -7.1489
! total energy = -34.42371593 Ry
Harris-Foulkes estimate = -34.42371598 Ry
estimated scf accuracy < 2.4E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -64.27385216 Ry
hartree contribution = 33.58488595 Ry
xc contribution = -8.36939883 Ry
ewald contribution = 4.63387989 Ry
electric field correction = 0.00076922 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 2 force = -0.00000154 -0.00000020 0.00005673
atom 2 type 1 force = -0.00001716 0.00000009 -0.00002778
atom 3 type 1 force = 0.00001870 0.00000011 -0.00002895
Total force = 0.000074 Total SCF correction = 0.000036
SCF correction compared to forces is large: reduce conv_thr to get better values
bfgs converged in 6 scf cycles and 5 bfgs steps
(criteria: energy < 0.10E-03, force < 0.19E-03)
End of BFGS Geometry Optimization
Final energy = -34.4237159327 Ry
Begin final coordinates
ATOMIC_POSITIONS (angstrom)
O 0.000000336 -0.000000099 0.015649008
H 0.774616719 -0.000000049 0.612175317
H -0.774617055 0.000000148 0.612175675
End final coordinates
Writing output data file h2o.save
init_run : 11.92s CPU 13.28s WALL ( 1 calls)
electrons : 392.02s CPU 428.56s WALL ( 6 calls)
update_pot : 35.12s CPU 37.93s WALL ( 5 calls)
forces : 40.00s CPU 42.03s WALL ( 6 calls)
Called by init_run:
wfcinit : 0.63s CPU 0.64s WALL ( 1 calls)
potinit : 5.66s CPU 6.32s WALL ( 1 calls)
Called by electrons:
c_bands : 35.52s CPU 36.08s WALL ( 28 calls)
sum_band : 120.50s CPU 127.35s WALL ( 28 calls)
v_of_rho : 151.61s CPU 164.53s WALL ( 31 calls)
newd : 88.65s CPU 106.91s WALL ( 31 calls)
mix_rho : 25.73s CPU 26.97s WALL ( 28 calls)
Called by c_bands:
init_us_2 : 1.56s CPU 1.61s WALL ( 57 calls)
cegterg : 34.11s CPU 34.64s WALL ( 28 calls)
Called by *egterg:
h_psi : 30.82s CPU 30.89s WALL ( 97 calls)
s_psi : 0.81s CPU 0.80s WALL ( 97 calls)
g_psi : 0.24s CPU 0.25s WALL ( 68 calls)
cdiaghg : 0.00s CPU 0.01s WALL ( 88 calls)
Called by h_psi:
add_vuspsi : 0.82s CPU 0.79s WALL ( 97 calls)
General routines
calbec : 1.08s CPU 1.10s WALL ( 131 calls)
fft : 144.47s CPU 154.17s WALL ( 501 calls)
ffts : 3.42s CPU 3.49s WALL ( 59 calls)
fftw : 26.55s CPU 26.64s WALL ( 818 calls)
interpolate : 22.39s CPU 25.23s WALL ( 59 calls)
davcio : 0.02s CPU 0.04s WALL ( 25 calls)
Parallel routines
fft_scatter : 15.94s CPU 19.31s WALL ( 1378 calls)
EXX routines
PWSCF : 8m18.60s CPU 9m 4.94s WALL
This run was terminated on: 14:39:44 17Jul2012
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
-------------- next part --------------
&control
calculation='nscf',
restart_mode='from_scratch',
pseudo_dir='/home/pedro/Documentos/espresso-5.0/pseudo',
outdir='/home/pedro/Documentos/espresso-5.0/exec2',
prefix='h2o',
tprnfor = .true.,
nstep = 500,
forc_conv_thr = 1.9e-4,
/
&system
ibrav = 0, nosym=.true.,
nat = 3, ntyp = 2,
ecutwfc = 70.0, ecutrho = 700.0,
/
&electrons
electron_maxstep = 500,
/
&ions
/
ATOMIC_SPECIES
H 1.00790 H.blyp-van_ak.UPF
O 15.9994 O.blyp-van_ak.UPF
ATOMIC_POSITIONS angstrom
O 0.000000342 -0.000000306 4.976684144
H 0.737916760 0.000000123 5.631657584
H -0.737917102 0.000000183 5.631658271
CELL_PARAMETERS angstrom
10.6 0.00 0.00
0.00 10.6 0.00
0.00 0.00 10.6
K_POINTS crystal
1
0.00000000 0.00000000 0.00000000 1.000000e+00
-------------- next part --------------
&control
calculation='relax',
restart_mode='from_scratch',
pseudo_dir='/home/pedro/Documentos/espresso-5.0/pseudo',
outdir='/home/pedro/Documentos/espresso-5.0/exec2',
prefix='h2o',
tprnfor = .true.,
nstep = 500,
forc_conv_thr = 1.9e-4,
tefield=.true.
dipfield=.true.
/
&system
ibrav = 0,
nat = 3, ntyp = 2,
ecutwfc = 70.0, ecutrho = 700.0,
edir=3
eamp=0.D0
eopreg=0.1
emaxpos=0.5
/
&electrons
electron_maxstep = 500,
/
&ions
/
ATOMIC_SPECIES
H 1.00790 H.blyp-van_ak.UPF
O 15.9994 O.blyp-van_ak.UPF
ATOMIC_POSITIONS angstrom
O 0.0 0.0 5.0
H 0.77 0.0 5.62
H -0.77 0.0 5.62
CELL_PARAMETERS angstrom
10.6 0.00 0.00
0.00 10.6 0.00
0.00 0.00 10.6
K_POINTS crystal
1
0.00000000 0.00000000 0.00000000 1.000000e+00
-------------- next part --------------
num_wann = 4
num_iter = 200
begin atoms_cart
O 0.000000342 -0.000000306 4.976684144
H 0.737916760 0.000000123 5.631657584
H -0.737917102 0.000000183 5.631658271
end atoms_cart
begin projections
random
O:sp3
end projections
begin unit_cell_cart
10.6 0.00 0.00
0.00 10.6 0.00
0.00 0.00 10.6
end unit_cell_cart
mp_grid : 1 1 1
gamma_only : true
begin kpoints
0.00000000 0.00000000 0.00000000 1.000000e+00
end kpoints
-------------- next part --------------
+---------------------------------------------------+
| |
| WANNIER90 |
| |
+---------------------------------------------------+
| |
| Welcome to the Maximally-Localized |
| Generalized Wannier Functions code |
| http://www.wannier.org |
| |
| Wannier90 Authors: |
| Arash A. Mostofi (Imperial College London) |
| Jonathan R. Yates (University of Oxford) |
| Young-Su Lee (KIST, S. Korea) |
| |
| Wannier90 Contributors: |
| Matthew Shelley (Imperial College London) |
| Nicolas Poilvert (MIT) |
| |
| Wannier77 Authors: |
| Nicola Marzari (University of Oxford) |
| Ivo Souza (UC Berkeley) |
| David Vanderbilt (Rutgers University) |
| |
| Please cite |
| |
| [ref] "Wannier90: A Tool for Obtaining Maximally |
| Localised Wannier Functions" |
| A. A. Mostofi, J. R. Yates, Y.-S. Lee, |
| I. Souza, D. Vanderbilt and N. Marzari |
| Comput. Phys. Commun. 178, 685 (2008) |
| |
| in any publications arising from the use of |
| this code. For the method please cite |
| |
| [ref] "Maximally Localized Generalised Wannier |
| Functions for Composite Energy Bands" |
| N. Marzari and D. Vanderbilt |
| Phys. Rev. B 56 12847 (1997) |
| |
| [ref] "Maximally Localized Wannier Functions |
| for Entangled Energy Bands" |
| I. Souza, N. Marzari and D. Vanderbilt |
| Phys. Rev. B 65 035109 (2001) |
| |
| |
| Copyright (c) 1996-2010 |
| A. A. Mostofi, J. R. Yates, Y.-S. Lee, |
| I. Souza, D. Vanderbilt and N. Marzari |
| |
| Release: 1.2 24th Jan 2010 |
| |
| This program is free software; you can |
| redistribute it and/or modify it under the terms |
| of the GNU General Public License as published by |
| the Free Software Foundation; either version 2 of |
| the License, or (at your option) any later version|
| |
| This program is distributed in the hope that it |
| will be useful, but WITHOUT ANY WARRANTY; without |
| even the implied warranty of MERCHANTABILITY or |
| FITNESS FOR A PARTICULAR PURPOSE. See the GNU |
| General Public License for more details. |
| |
| You should have received a copy of the GNU General|
| Public License along with this program; if not, |
| write to the Free Software Foundation, Inc., |
| 675 Mass Ave, Cambridge, MA 02139, USA. |
| |
+---------------------------------------------------+
| Execution started on 17Jul2012 at 15:01:30 |
+---------------------------------------------------+
------
SYSTEM
------
Lattice Vectors (Ang)
a_1 10.600000 0.000000 0.000000
a_2 0.000000 10.600000 0.000000
a_3 0.000000 0.000000 10.600000
Unit Cell Volume: 1191.01600 (Ang^3)
Reciprocal-Space Vectors (Ang^-1)
b_1 0.592753 0.000000 0.000000
b_2 0.000000 0.592753 0.000000
b_3 0.000000 0.000000 0.592753
*----------------------------------------------------------------------------*
| Site Fractional Coordinate Cartesian Coordinate (Ang) |
+----------------------------------------------------------------------------+
| O 1 0.00000 -0.00000 0.46950 | 0.00000 -0.00000 4.97668 |
| H 1 0.06961 0.00000 0.53129 | 0.73792 0.00000 5.63166 |
| H 2 -0.06961 0.00000 0.53129 | -0.73792 0.00000 5.63166 |
*----------------------------------------------------------------------------*
------------
K-POINT GRID
------------
Grid size = 1 x 1 x 1 Total points = 1
*---------------------------------- 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 : T |
*----------------------------------------------------------------------------*
*------------------------------- WANNIERISE ---------------------------------*
| Total number of iterations : 200 |
| Number of CG steps before reset : 5 |
| Trial step length for line search : 2.000 |
| Convergence tolerence : 0.100E-09 |
| Convergence window : -1 |
| Iterations between writing output : 1 |
| Iterations between backing up to disk : 100 |
| Write r^2_nm to file : F |
| Write xyz WF centres to file : F |
| Use guiding centre to control phases : F |
*----------------------------------------------------------------------------*
Time to read parameters 0.000 (sec)
*---------------------------------- K-MESH ----------------------------------*
+----------------------------------------------------------------------------+
| Distance to Nearest-Neighbour Shells |
| ------------------------------------ |
| Shell Distance (Ang^-1) Multiplicity |
| ----- ----------------- ------------ |
| 1 0.592753 6 |
| 2 0.838280 12 |
| 3 1.026679 8 |
| 4 1.185507 6 |
| 5 1.325437 24 |
| 6 1.451943 24 |
| 7 1.676560 12 |
| 8 1.778260 30 |
| 9 1.874451 24 |
| 10 1.965940 24 |
| 11 2.053358 8 |
| 12 2.137203 24 |
+----------------------------------------------------------------------------+
| The b-vectors are chosen automatically |
| The following shells are used: 1 |
+----------------------------------------------------------------------------+
| Shell # Nearest-Neighbours |
| ----- -------------------- |
| 1 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 0.592753 0.000000 0.000000 1.423056 |
| 2 0.000000 0.592753 0.000000 1.423056 |
| 3 0.000000 0.000000 0.592753 1.423056 |
| 4 0.000000 0.000000 -0.592753 1.423056 |
| 5 0.000000 -0.592753 0.000000 1.423056 |
| 6 -0.592753 0.000000 0.000000 1.423056 |
+----------------------------------------------------------------------------+
| b_k Directions (Ang^-1) |
| ----------------------- |
| No. x y z |
| --- -------------------------------- |
| 1 0.592753 0.000000 0.000000 |
| 2 0.000000 0.592753 0.000000 |
| 3 0.000000 0.000000 0.592753 |
+----------------------------------------------------------------------------+
+----------------------------------------------------------------------------+
| Gamma-point: number of the b-vectors is reduced by half |
+----------------------------------------------------------------------------+
| b_k Vectors (Ang^-1) and Weights (Ang^2) |
| ---------------------------------------- |
| No. b_k(x) b_k(y) b_k(z) w_b |
| --- -------------------------------- -------- |
| 1 0.592753 0.000000 0.000000 2.846112 |
| 2 0.000000 0.592753 0.000000 2.846112 |
| 3 0.000000 0.000000 0.592753 2.846112 |
+----------------------------------------------------------------------------+
*============================================================================*
| MEMORY ESTIMATE |
| Maximum RAM allocated during each phase of the calculation |
*============================================================================*
| Wannierise: 0.01 Mb |
*----------------------------------------------------------------------------*
Starting a new Wannier90 calculation ...
Time to get kmesh 0.024 (sec)
Reading overlaps from h2o.mmn : Created on 17Jul2012 at 15: 1:21
Reading projections from h2o.amn : Created on 17Jul2012 at 15: 1: 2
Time to read overlaps 0.000 (sec)
Writing checkpoint file h2o.chk... done
*------------------------------- WANNIERISE ---------------------------------*
+--------------------------------------------------------------------+<-- CONV
| Iter Delta Spread RMS Gradient Spread (Ang^2) Time |<-- CONV
+--------------------------------------------------------------------+<-- CONV
------------------------------------------------------------------------------
Initial State
WF centre and spread 1 ( 0.200384, 0.096776, 5.283909 ) 0.59382728
WF centre and spread 2 ( 0.074259, -0.094755, 4.908188 ) 0.65567270
WF centre and spread 3 ( -0.074258, 0.094754, 4.908190 ) 0.65567625
WF centre and spread 4 ( -0.200384, -0.096776, 5.283910 ) 0.59383078
Sum of centres and spreads ( 0.000002, -0.000001, 20.384198 ) 2.49900701
0 0.250E+01 2.4990070079 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.6230994 O_TOT= 2.4990070 <-- SPRD
------------------------------------------------------------------------------
Cycle: 1
WF centre and spread 1 ( 0.172073, -0.072570, -5.220972 ) 0.53851844
WF centre and spread 2 ( 0.039297, 0.055635, 5.065669 ) 0.69456650
WF centre and spread 3 ( -0.001768, -0.008825, 4.688753 ) 0.50159697
WF centre and spread 4 ( -0.215826, 0.027820, 5.250474 ) 0.67761914
Sum of centres and spreads ( -0.006224, 0.002061, 9.783925 ) 2.41230105
1 -0.867E-01 2.4123010524 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.5363935 O_TOT= 2.4123011 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.8670596E-01 O_TOT= -0.8670596E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 2
WF centre and spread 1 ( 0.207867, 0.004608, 5.256650 ) 0.69030642
WF centre and spread 2 ( 0.002845, -0.142612, 4.942996 ) 0.63080262
WF centre and spread 3 ( -0.005132, 0.126558, 4.774247 ) 0.54382619
WF centre and spread 4 ( -0.199305, 0.008112, -5.186660 ) 0.53293886
Sum of centres and spreads ( 0.006275, -0.003334, 9.787232 ) 2.39787409
2 -0.144E-01 2.3978740920 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.5219665 O_TOT= 2.3978741 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.1442696E-01 O_TOT= -0.1442696E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 3
WF centre and spread 1 ( 0.225862, -0.004288, -5.198408 ) 0.52582282
WF centre and spread 2 ( 0.003450, 0.070627, 5.007157 ) 0.67841242
WF centre and spread 3 ( 0.007404, -0.069541, 4.710435 ) 0.51088940
WF centre and spread 4 ( -0.242937, 0.005990, 5.265895 ) 0.65795864
Sum of centres and spreads ( -0.006221, 0.002788, 9.785080 ) 2.37308328
3 -0.248E-01 2.3730832798 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.4971757 O_TOT= 2.3730833 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2479081E-01 O_TOT= -0.2479081E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 4
WF centre and spread 1 ( 0.191606, -0.015552, 5.250201 ) 0.70096901
WF centre and spread 2 ( -0.032690, -0.128589, 4.988716 ) 0.64957355
WF centre and spread 3 ( 0.030847, 0.101662, 4.743761 ) 0.51991071
WF centre and spread 4 ( -0.184142, 0.038532, -5.195226 ) 0.54298776
Sum of centres and spreads ( 0.005621, -0.003947, 9.787452 ) 2.41344103
4 0.404E-01 2.4134410305 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.5375334 O_TOT= 2.4134410 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.4035775E-01 O_TOT= 0.4035775E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 5
WF centre and spread 1 ( 0.232093, 0.016266, -5.204622 ) 0.52635398
WF centre and spread 2 ( -0.000163, 0.080281, 4.987381 ) 0.67758790
WF centre and spread 3 ( 0.012793, -0.095750, 4.733884 ) 0.52390687
WF centre and spread 4 ( -0.250836, 0.001734, 5.268539 ) 0.64957316
Sum of centres and spreads ( -0.006113, 0.002530, 9.785182 ) 2.37742192
5 -0.360E-01 2.3774219152 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.5015143 O_TOT= 2.3774219 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.3601912E-01 O_TOT= -0.3601912E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 6
WF centre and spread 1 ( 0.184666, -0.011004, 5.249671 ) 0.70715306
WF centre and spread 2 ( -0.031825, -0.121715, 5.015341 ) 0.65534022
WF centre and spread 3 ( 0.028717, 0.079970, 4.722161 ) 0.50728316
WF centre and spread 4 ( -0.175751, 0.048421, -5.200082 ) 0.54582799
Sum of centres and spreads ( 0.005807, -0.004328, 9.787091 ) 2.41560443
6 0.382E-01 2.4156044305 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.5396968 O_TOT= 2.4156044 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.3818252E-01 O_TOT= 0.3818252E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 7
WF centre and spread 1 ( 0.235088, 0.016063, -5.206420 ) 0.52549726
WF centre and spread 2 ( 0.008675, -0.123314, 4.770404 ) 0.54350997
WF centre and spread 3 ( -0.005658, 0.115042, 4.948000 ) 0.65612168
WF centre and spread 4 ( -0.243893, -0.005227, 5.273833 ) 0.65639751
Sum of centres and spreads ( -0.005788, 0.002564, 9.785816 ) 2.38152641
7 -0.341E-01 2.3815264129 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.5056188 O_TOT= 2.3815264 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.3407802E-01 O_TOT= -0.3407802E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 8
WF centre and spread 1 ( 0.182966, -0.003968, 5.251226 ) 0.70935204
WF centre and spread 2 ( 0.019547, 0.074013, 4.713154 ) 0.49428562
WF centre and spread 3 ( -0.021623, -0.121993, 5.026677 ) 0.65445595
WF centre and spread 4 ( -0.174898, 0.047350, -5.203249 ) 0.55616889
Sum of centres and spreads ( 0.005992, -0.004597, 9.787809 ) 2.41426250
8 0.327E-01 2.4142624970 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.5383549 O_TOT= 2.4142625 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.3273608E-01 O_TOT= 0.3273608E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 9
WF centre and spread 1 ( 0.228738, -0.000606, -5.200038 ) 0.51688075
WF centre and spread 2 ( 0.001380, -0.107441, 4.751792 ) 0.54244984
WF centre and spread 3 ( -0.002943, 0.115268, 4.965383 ) 0.65602216
WF centre and spread 4 ( -0.233227, -0.003846, 5.267908 ) 0.66781078
Sum of centres and spreads ( -0.006053, 0.003375, 9.785045 ) 2.38316354
9 -0.311E-01 2.3831635368 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.5072560 O_TOT= 2.3831635 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.3109896E-01 O_TOT= -0.3109896E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 10
WF centre and spread 1 ( 0.195449, -0.006524, 5.255876 ) 0.70030254
WF centre and spread 2 ( -0.017376, -0.120196, 5.002069 ) 0.65437860
WF centre and spread 3 ( 0.021146, 0.086688, 4.724669 ) 0.50996722
WF centre and spread 4 ( -0.193313, 0.035673, -5.195685 ) 0.53758176
Sum of centres and spreads ( 0.005907, -0.004358, 9.786928 ) 2.40223012
10 0.191E-01 2.4022301169 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.5263225 O_TOT= 2.4022301 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.1906658E-01 O_TOT= 0.1906658E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 11
WF centre and spread 1 ( 0.228582, 0.006813, -5.200177 ) 0.51984939
WF centre and spread 2 ( 0.003767, -0.115755, 4.760275 ) 0.54197219
WF centre and spread 3 ( -0.002614, 0.114327, 4.956811 ) 0.65667939
WF centre and spread 4 ( -0.235808, -0.002423, 5.268567 ) 0.66531595
Sum of centres and spreads ( -0.006073, 0.002962, 9.785475 ) 2.38381692
11 -0.184E-01 2.3838169221 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.5079093 O_TOT= 2.3838169 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.1841319E-01 O_TOT= -0.1841319E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 12
WF centre and spread 1 ( 0.192909, -0.006258, 5.255165 ) 0.70229673
WF centre and spread 2 ( 0.020889, 0.084454, 4.721237 ) 0.49911306
WF centre and spread 3 ( -0.023624, -0.125381, 5.014889 ) 0.65186645
WF centre and spread 4 ( -0.184220, 0.042655, -5.203271 ) 0.55581714
Sum of centres and spreads ( 0.005953, -0.004529, 9.788020 ) 2.40909339
12 0.253E-01 2.4090933886 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.5331858 O_TOT= 2.4090934 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2527647E-01 O_TOT= 0.2527647E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 13
WF centre and spread 1 ( 0.226238, 0.007835, -5.198925 ) 0.51995810
WF centre and spread 2 ( 0.006772, -0.099744, 4.738693 ) 0.52967120
WF centre and spread 3 ( -0.003285, 0.099619, 4.978598 ) 0.66660311
WF centre and spread 4 ( -0.235891, -0.004536, 5.266828 ) 0.66518625
Sum of centres and spreads ( -0.006166, 0.003175, 9.785194 ) 2.38141867
13 -0.277E-01 2.3814186669 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.5055111 O_TOT= 2.3814187 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2767472E-01 O_TOT= -0.2767472E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 14
WF centre and spread 1 ( 0.191204, -0.007608, 5.254319 ) 0.70342491
WF centre and spread 2 ( -0.017464, -0.128502, 4.986362 ) 0.64788950
WF centre and spread 3 ( 0.026048, 0.100370, 4.739948 ) 0.51811511
WF centre and spread 4 ( -0.194115, 0.031508, -5.193323 ) 0.53649813
Sum of centres and spreads ( 0.005672, -0.004232, 9.787306 ) 2.40592765
14 0.245E-01 2.4059276542 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.5300201 O_TOT= 2.4059277 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2450899E-01 O_TOT= 0.2450899E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 15
WF centre and spread 1 ( 0.229195, 0.006198, -5.200470 ) 0.51982309
WF centre and spread 2 ( 0.001283, 0.091069, 4.982345 ) 0.67161009
WF centre and spread 3 ( 0.006831, -0.097086, 4.736794 ) 0.53057754
WF centre and spread 4 ( -0.243551, 0.002730, 5.266185 ) 0.65754296
Sum of centres and spreads ( -0.006241, 0.002911, 9.784855 ) 2.37955368
15 -0.264E-01 2.3795536805 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.5036461 O_TOT= 2.3795537 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2637397E-01 O_TOT= -0.2637397E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 16
WF centre and spread 1 ( 0.189619, -0.012543, 5.251363 ) 0.70339205
WF centre and spread 2 ( -0.031443, -0.114338, 5.017732 ) 0.66049284
WF centre and spread 3 ( 0.028712, 0.075405, 4.718571 ) 0.50442406
WF centre and spread 4 ( -0.181134, 0.047309, -5.200690 ) 0.54391581
Sum of centres and spreads ( 0.005755, -0.004167, 9.786976 ) 2.41222476
16 0.327E-01 2.4122247640 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.5363172 O_TOT= 2.4122248 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.3267108E-01 O_TOT= 0.3267108E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 17
WF centre and spread 1 ( 0.233166, 0.017734, -5.205720 ) 0.52460495
WF centre and spread 2 ( 0.008956, -0.128304, 4.779609 ) 0.54819544
WF centre and spread 3 ( -0.005880, 0.117803, 4.939285 ) 0.65323096
WF centre and spread 4 ( -0.242116, -0.004933, 5.272676 ) 0.65841435
Sum of centres and spreads ( -0.005873, 0.002300, 9.785849 ) 2.38444570
17 -0.278E-01 2.3844457041 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.5085381 O_TOT= 2.3844457 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2777906E-01 O_TOT= -0.2777906E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 18
WF centre and spread 1 ( 0.185510, -0.003431, 5.252465 ) 0.70773720
WF centre and spread 2 ( 0.019215, 0.065405, 4.707696 ) 0.49130113
WF centre and spread 3 ( -0.021318, -0.116415, 5.033456 ) 0.65821629
WF centre and spread 4 ( -0.177382, 0.049930, -5.206063 ) 0.55553850
Sum of centres and spreads ( 0.006025, -0.004512, 9.787554 ) 2.41279312
18 0.283E-01 2.4127931197 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.5368855 O_TOT= 2.4127931 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2834742E-01 O_TOT= 0.2834742E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 19
WF centre and spread 1 ( 0.225340, -0.002959, -5.198346 ) 0.51486792
WF centre and spread 2 ( -0.000594, -0.112479, 4.760897 ) 0.54921365
WF centre and spread 3 ( -0.002725, 0.121926, 4.956475 ) 0.65055803
WF centre and spread 4 ( -0.228134, -0.003186, 5.266041 ) 0.67280254
Sum of centres and spreads ( -0.006113, 0.003303, 9.785067 ) 2.38744214
19 -0.254E-01 2.3874421358 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.5115345 O_TOT= 2.3874421 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2535098E-01 O_TOT= -0.2535098E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 20
WF centre and spread 1 ( 0.200604, -0.006124, 5.258208 ) 0.69644774
WF centre and spread 2 ( 0.017552, 0.084793, 4.720553 ) 0.50010496
WF centre and spread 3 ( -0.023158, -0.125206, 5.014007 ) 0.65191478
WF centre and spread 4 ( -0.188933, 0.042017, -5.204898 ) 0.55599172
Sum of centres and spreads ( 0.006066, -0.004520, 9.787871 ) 2.40445921
20 0.170E-01 2.4044592127 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.5285516 O_TOT= 2.4044592 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.1701708E-01 O_TOT= 0.1701708E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 21
WF centre and spread 1 ( 0.222745, 0.007605, -5.196904 ) 0.51923490
WF centre and spread 2 ( 0.006882, -0.099407, 4.738157 ) 0.52908258
WF centre and spread 3 ( -0.003120, 0.099307, 4.979057 ) 0.66674967
WF centre and spread 4 ( -0.232768, -0.004326, 5.264898 ) 0.66832855
Sum of centres and spreads ( -0.006260, 0.003179, 9.785208 ) 2.38339570
21 -0.211E-01 2.3833956975 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.5074881 O_TOT= 2.3833957 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2106352E-01 O_TOT= -0.2106352E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 22
WF centre and spread 1 ( 0.193981, -0.007954, 5.255677 ) 0.70140594
WF centre and spread 2 ( -0.017380, -0.128089, 4.985194 ) 0.64814242
WF centre and spread 3 ( 0.026559, 0.101049, 4.740873 ) 0.51845056
WF centre and spread 4 ( -0.197528, 0.030798, -5.194426 ) 0.53641348
Sum of centres and spreads ( 0.005632, -0.004196, 9.787317 ) 2.40441240
22 0.210E-01 2.4044124013 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.5285048 O_TOT= 2.4044124 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2101670E-01 O_TOT= 0.2101670E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 23
WF centre and spread 1 ( 0.227213, 0.006024, -5.199308 ) 0.51886122
WF centre and spread 2 ( 0.001286, 0.090460, 4.983165 ) 0.67187371
WF centre and spread 3 ( 0.006585, -0.096279, 4.735930 ) 0.53022391
WF centre and spread 4 ( -0.241389, 0.002710, 5.265033 ) 0.65983992
Sum of centres and spreads ( -0.006305, 0.002914, 9.784820 ) 2.38079877
23 -0.236E-01 2.3807987663 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.5048912 O_TOT= 2.3807988 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2361363E-01 O_TOT= -0.2361363E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 24
WF centre and spread 1 ( 0.191233, -0.012970, 5.252027 ) 0.70215774
WF centre and spread 2 ( -0.031189, -0.113538, 5.016789 ) 0.66102015
WF centre and spread 3 ( 0.029036, 0.075856, 4.719021 ) 0.50451327
WF centre and spread 4 ( -0.183359, 0.046518, -5.200851 ) 0.54351238
Sum of centres and spreads ( 0.005721, -0.004135, 9.786985 ) 2.41120353
24 0.304E-01 2.4112035330 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.5352959 O_TOT= 2.4112035 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.3040477E-01 O_TOT= 0.3040477E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 25
WF centre and spread 1 ( 0.232164, 0.017697, -5.205052 ) 0.52405476
WF centre and spread 2 ( 0.008811, -0.127871, 4.778757 ) 0.54777960
WF centre and spread 3 ( -0.005736, 0.117282, 4.940153 ) 0.65375267
WF centre and spread 4 ( -0.241155, -0.004792, 5.271970 ) 0.65949174
Sum of centres and spreads ( -0.005916, 0.002315, 9.785828 ) 2.38507877
25 -0.261E-01 2.3850787669 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.5091712 O_TOT= 2.3850788 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2612477E-01 O_TOT= -0.2612477E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 26
WF centre and spread 1 ( 0.186560, -0.003572, 5.252944 ) 0.70704106
WF centre and spread 2 ( 0.019485, 0.066279, 4.708288 ) 0.49160574
WF centre and spread 3 ( -0.021442, -0.116736, 5.032565 ) 0.65799042
WF centre and spread 4 ( -0.178587, 0.049514, -5.206219 ) 0.55556643
Sum of centres and spreads ( 0.006016, -0.004515, 9.787578 ) 2.41220365
26 0.271E-01 2.4122036519 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.5362961 O_TOT= 2.4122037 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2712488E-01 O_TOT= 0.2712488E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 27
WF centre and spread 1 ( 0.224971, -0.002276, -5.198097 ) 0.51483598
WF centre and spread 2 ( -0.000242, -0.111925, 4.759660 ) 0.54816046
WF centre and spread 3 ( -0.002806, 0.120758, 4.957678 ) 0.65155982
WF centre and spread 4 ( -0.228050, -0.003255, 5.265821 ) 0.67288141
Sum of centres and spreads ( -0.006127, 0.003302, 9.785062 ) 2.38743767
27 -0.248E-01 2.3874376676 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.5115301 O_TOT= 2.3874377 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2476598E-01 O_TOT= -0.2476598E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 28
WF centre and spread 1 ( 0.200468, -0.006227, 5.258219 ) 0.69655832
WF centre and spread 2 ( 0.017983, 0.086025, 4.721668 ) 0.50059962
WF centre and spread 3 ( -0.023163, -0.125894, 5.012761 ) 0.65138963
WF centre and spread 4 ( -0.189245, 0.041577, -5.204731 ) 0.55603032
Sum of centres and spreads ( 0.006043, -0.004518, 9.787917 ) 2.40457789
28 0.171E-01 2.4045778884 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.5286703 O_TOT= 2.4045779 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.1714022E-01 O_TOT= 0.1714022E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 29
WF centre and spread 1 ( 0.222684, 0.007936, -5.196912 ) 0.51941988
WF centre and spread 2 ( 0.007161, -0.098456, 4.736988 ) 0.52820498
WF centre and spread 3 ( -0.003067, 0.098006, 4.980266 ) 0.66748865
WF centre and spread 4 ( -0.233045, -0.004320, 5.264863 ) 0.66806161
Sum of centres and spreads ( -0.006267, 0.003165, 9.785205 ) 2.38317511
29 -0.214E-01 2.3831751133 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.5072675 O_TOT= 2.3831751 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2140278E-01 O_TOT= -0.2140278E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 30
WF centre and spread 1 ( 0.193656, -0.008081, 5.255508 ) 0.70163064
WF centre and spread 2 ( -0.017406, -0.128863, 4.983468 ) 0.64746287
WF centre and spread 3 ( 0.026905, 0.102400, 4.742544 ) 0.51938026
WF centre and spread 4 ( -0.197539, 0.030373, -5.194173 ) 0.53629412
Sum of centres and spreads ( 0.005616, -0.004171, 9.787348 ) 2.40476789
30 0.216E-01 2.4047678880 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.5288603 O_TOT= 2.4047679 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2159277E-01 O_TOT= 0.2159277E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 31
WF centre and spread 1 ( 0.227309, 0.005949, -5.199354 ) 0.51889354
WF centre and spread 2 ( 0.001265, 0.088911, 4.984898 ) 0.67257496
WF centre and spread 3 ( 0.006566, -0.094710, 4.734156 ) 0.52914881
WF centre and spread 4 ( -0.241442, 0.002757, 5.265099 ) 0.65978118
Sum of centres and spreads ( -0.006301, 0.002907, 9.784799 ) 2.38039849
31 -0.244E-01 2.3803984889 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.5044909 O_TOT= 2.3803985 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2436940E-01 O_TOT= -0.2436940E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 32
WF centre and spread 1 ( 0.191008, -0.013182, 5.251780 ) 0.70224967
WF centre and spread 2 ( -0.031316, -0.114249, 5.015439 ) 0.66057813
WF centre and spread 3 ( 0.029251, 0.077261, 4.720166 ) 0.50522256
WF centre and spread 4 ( -0.183235, 0.046038, -5.200375 ) 0.54337592
Sum of centres and spreads ( 0.005708, -0.004133, 9.787010 ) 2.41142629
32 0.310E-01 2.4114262898 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.5355187 O_TOT= 2.4114263 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.3102780E-01 O_TOT= 0.3102780E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 33
WF centre and spread 1 ( 0.232322, 0.017779, -5.205188 ) 0.52429567
WF centre and spread 2 ( 0.008964, -0.126646, 4.776261 ) 0.54627971
WF centre and spread 3 ( -0.005640, 0.116062, 4.942662 ) 0.65499304
WF centre and spread 4 ( -0.241558, -0.004825, 5.272084 ) 0.65906028
Sum of centres and spreads ( -0.005912, 0.002370, 9.785819 ) 2.38462869
33 -0.268E-01 2.3846286941 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.5087211 O_TOT= 2.3846287 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2679760E-01 O_TOT= -0.2679760E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 34
WF centre and spread 1 ( 0.185972, -0.003740, 5.252689 ) 0.70743819
WF centre and spread 2 ( 0.019809, 0.068630, 4.709795 ) 0.49236408
WF centre and spread 3 ( -0.021548, -0.118232, 5.030735 ) 0.65700191
WF centre and spread 4 ( -0.178236, 0.048801, -5.205565 ) 0.55574564
Sum of centres and spreads ( 0.005997, -0.004540, 9.787654 ) 2.41254982
34 0.279E-01 2.4125498180 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.5366422 O_TOT= 2.4125498 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2792112E-01 O_TOT= 0.2792112E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 35
WF centre and spread 1 ( 0.225736, -0.001595, -5.198460 ) 0.51525599
WF centre and spread 2 ( 0.000280, -0.110549, 4.757111 ) 0.54630302
WF centre and spread 3 ( -0.002873, 0.118895, 4.960182 ) 0.65313436
WF centre and spread 4 ( -0.229261, -0.003427, 5.266217 ) 0.67171668
Sum of centres and spreads ( -0.006118, 0.003324, 9.785050 ) 2.38641005
35 -0.261E-01 2.3864100528 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.5105025 O_TOT= 2.3864101 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2613977E-01 O_TOT= -0.2613977E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 36
WF centre and spread 1 ( 0.199222, -0.006357, 5.257664 ) 0.69750475
WF centre and spread 2 ( -0.017070, -0.115938, 5.006765 ) 0.65721476
WF centre and spread 3 ( 0.020319, 0.081526, 4.720023 ) 0.50713331
WF centre and spread 4 ( -0.196546, 0.036437, -5.197646 ) 0.53771047
Sum of centres and spreads ( 0.005925, -0.004331, 9.786806 ) 2.39956329
36 0.132E-01 2.3995632924 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.5236557 O_TOT= 2.3995633 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.1315324E-01 O_TOT= 0.1315324E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 37
WF centre and spread 1 ( 0.226374, 0.006739, -5.198911 ) 0.51869940
WF centre and spread 2 ( 0.003165, -0.120569, 4.768701 ) 0.54707198
WF centre and spread 3 ( -0.002788, 0.118914, 4.948432 ) 0.65264590
WF centre and spread 4 ( -0.232874, -0.002275, 5.267309 ) 0.66826486
Sum of centres and spreads ( -0.006124, 0.002809, 9.785531 ) 2.38668214
37 -0.129E-01 2.3866821402 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.5107746 O_TOT= 2.3866821 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.1288115E-01 O_TOT= -0.1288115E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 38
WF centre and spread 1 ( 0.196040, -0.005701, 5.256743 ) 0.70007774
WF centre and spread 2 ( 0.019835, 0.076199, 4.714758 ) 0.49578824
WF centre and spread 3 ( -0.023388, -0.120228, 5.022316 ) 0.65556175
WF centre and spread 4 ( -0.186484, 0.045229, -5.206061 ) 0.55555109
Sum of centres and spreads ( 0.006003, -0.004501, 9.787756 ) 2.40697882
38 0.203E-01 2.4069788153 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.5310712 O_TOT= 2.4069788 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2029668E-01 O_TOT= 0.2029668E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 39
WF centre and spread 1 ( 0.223572, 0.005607, -5.197240 ) 0.51737135
WF centre and spread 2 ( 0.004597, -0.105468, 4.746571 ) 0.53580761
WF centre and spread 3 ( -0.003424, 0.107244, 4.970598 ) 0.66186207
WF centre and spread 4 ( -0.230957, -0.004169, 5.265242 ) 0.67007214
Sum of centres and spreads ( -0.006212, 0.003213, 9.785172 ) 2.38511317
39 -0.219E-01 2.3851131708 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.5092056 O_TOT= 2.3851132 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2186564E-01 O_TOT= -0.2186564E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 40
WF centre and spread 1 ( 0.196047, -0.007141, 5.256670 ) 0.69994732
WF centre and spread 2 ( -0.017146, -0.122518, 4.996027 ) 0.65260507
WF centre and spread 3 ( 0.024244, 0.091869, 4.730447 ) 0.51260229
WF centre and spread 4 ( -0.197404, 0.033484, -5.196043 ) 0.53702699
Sum of centres and spreads ( 0.005741, -0.004306, 9.787101 ) 2.40218167
40 0.171E-01 2.4021816679 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.5262741 O_TOT= 2.4021817 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.1706850E-01 O_TOT= 0.1706850E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 41
WF centre and spread 1 ( 0.226668, 0.006392, -5.199047 ) 0.51860055
WF centre and spread 2 ( 0.003577, -0.109889, 4.751695 ) 0.53750071
WF centre and spread 3 ( -0.002124, 0.108643, 4.965465 ) 0.66095516
WF centre and spread 4 ( -0.234273, -0.002076, 5.267191 ) 0.66690905
Sum of centres and spreads ( -0.006152, 0.003070, 9.785305 ) 2.38396547
41 -0.182E-01 2.3839654668 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.5080579 O_TOT= 2.3839655 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.1821620E-01 O_TOT= -0.1821620E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 42
WF centre and spread 1 ( 0.193814, -0.007308, 5.255471 ) 0.70153849
WF centre and spread 2 ( -0.018488, -0.119842, 5.002004 ) 0.65473876
WF centre and spread 3 ( 0.024270, 0.086770, 4.725753 ) 0.50960813
WF centre and spread 4 ( -0.193813, 0.036047, -5.196193 ) 0.53778549
Sum of centres and spreads ( 0.005783, -0.004332, 9.787035 ) 2.40367086
42 0.197E-01 2.4036708644 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.5277633 O_TOT= 2.4036709 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.1970540E-01 O_TOT= 0.1970540E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 43
WF centre and spread 1 ( 0.228419, 0.007448, -5.200194 ) 0.51937980
WF centre and spread 2 ( 0.003782, -0.115375, 4.759712 ) 0.54170777
WF centre and spread 3 ( -0.002738, 0.113343, 4.957522 ) 0.65747662
WF centre and spread 4 ( -0.235547, -0.002470, 5.268395 ) 0.66558190
Sum of centres and spreads ( -0.006084, 0.002946, 9.785436 ) 2.38414608
43 -0.195E-01 2.3841460818 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.5082385 O_TOT= 2.3841461 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.1952478E-01 O_TOT= -0.1952478E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 44
WF centre and spread 1 ( 0.192897, -0.006301, 5.255196 ) 0.70231375
WF centre and spread 2 ( 0.021141, 0.085141, 4.721869 ) 0.49942036
WF centre and spread 3 ( -0.023610, -0.125780, 5.014187 ) 0.65156135
WF centre and spread 4 ( -0.184489, 0.042411, -5.203209 ) 0.55582613
Sum of centres and spreads ( 0.005940, -0.004529, 9.788044 ) 2.40912159
44 0.250E-01 2.4091215945 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.5332140 O_TOT= 2.4091216 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2497551E-01 O_TOT= 0.2497551E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 45
WF centre and spread 1 ( 0.226149, 0.008012, -5.198898 ) 0.52002257
WF centre and spread 2 ( 0.006909, -0.099200, 4.738021 ) 0.52918368
WF centre and spread 3 ( -0.003253, 0.098882, 4.979293 ) 0.66702649
WF centre and spread 4 ( -0.235977, -0.004528, 5.266774 ) 0.66510433
Sum of centres and spreads ( -0.006172, 0.003167, 9.785189 ) 2.38133708
45 -0.278E-01 2.3813370768 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.5054295 O_TOT= 2.3813371 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2778452E-01 O_TOT= -0.2778452E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 46
WF centre and spread 1 ( 0.191079, -0.007685, 5.254254 ) 0.70350675
WF centre and spread 2 ( -0.017476, -0.128926, 4.985371 ) 0.64751643
WF centre and spread 3 ( 0.026245, 0.101146, 4.740892 ) 0.51863964
WF centre and spread 4 ( -0.194185, 0.031246, -5.193193 ) 0.53642576
Sum of centres and spreads ( 0.005663, -0.004218, 9.787324 ) 2.40608859
46 0.248E-01 2.4060885853 0.02 <-- CONV
O_D= 0.0000000 O_OD= 0.5301810 O_TOT= 2.4060886 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2475151E-01 O_TOT= 0.2475151E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 47
WF centre and spread 1 ( 0.229213, 0.006158, -5.200475 ) 0.51982878
WF centre and spread 2 ( 0.001270, 0.090191, 4.983348 ) 0.67201668
WF centre and spread 3 ( 0.006819, -0.096196, 4.735767 ) 0.52995372
WF centre and spread 4 ( -0.243542, 0.002754, 5.266203 ) 0.65755015
Sum of centres and spreads ( -0.006240, 0.002907, 9.784843 ) 2.37934934
47 -0.267E-01 2.3793493398 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5034418 O_TOT= 2.3793493 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2673925E-01 O_TOT= -0.2673925E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 48
WF centre and spread 1 ( 0.189525, -0.012665, 5.251241 ) 0.70342061
WF centre and spread 2 ( -0.031508, -0.114728, 5.016952 ) 0.66024680
WF centre and spread 3 ( 0.028834, 0.076207, 4.719216 ) 0.50482313
WF centre and spread 4 ( -0.181104, 0.047020, -5.200418 ) 0.54383159
Sum of centres and spreads ( 0.005747, -0.004166, 9.786990 ) 2.41232213
48 0.330E-01 2.4123221349 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5364145 O_TOT= 2.4123221 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.3297280E-01 O_TOT= 0.3297280E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 49
WF centre and spread 1 ( 0.233236, 0.017792, -5.205790 ) 0.52474096
WF centre and spread 2 ( 0.009049, -0.127615, 4.778173 ) 0.54732694
WF centre and spread 3 ( -0.005826, 0.117108, 4.940731 ) 0.65395510
WF centre and spread 4 ( -0.242330, -0.004953, 5.272731 ) 0.65818276
Sum of centres and spreads ( -0.005871, 0.002332, 9.785845 ) 2.38420576
49 -0.281E-01 2.3842057590 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5082982 O_TOT= 2.3842058 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2811638E-01 O_TOT= -0.2811638E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 50
WF centre and spread 1 ( 0.185184, -0.003526, 5.252327 ) 0.70795659
WF centre and spread 2 ( 0.019403, 0.066751, 4.708540 ) 0.49172363
WF centre and spread 3 ( -0.021380, -0.117276, 5.032426 ) 0.65765194
WF centre and spread 4 ( -0.177193, 0.049523, -5.205695 ) 0.55564753
Sum of centres and spreads ( 0.006015, -0.004527, 9.787597 ) 2.41297968
50 0.288E-01 2.4129796827 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5370721 O_TOT= 2.4129797 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2877392E-01 O_TOT= 0.2877392E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 51
WF centre and spread 1 ( 0.225773, -0.002579, -5.198549 ) 0.51508943
WF centre and spread 2 ( -0.000305, -0.111703, 4.759422 ) 0.54815137
WF centre and spread 3 ( -0.002767, 0.120885, 4.957921 ) 0.65146678
WF centre and spread 4 ( -0.228808, -0.003286, 5.266263 ) 0.67215402
Sum of centres and spreads ( -0.006108, 0.003317, 9.785059 ) 2.38686160
51 -0.261E-01 2.3868615988 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5109540 O_TOT= 2.3868616 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2611808E-01 O_TOT= -0.2611808E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 52
WF centre and spread 1 ( 0.199906, -0.006198, 5.257899 ) 0.69697992
WF centre and spread 2 ( 0.017845, 0.086246, 4.721810 ) 0.50069808
WF centre and spread 3 ( -0.023152, -0.126130, 5.012631 ) 0.65121830
WF centre and spread 4 ( -0.188547, 0.041560, -5.204416 ) 0.55603110
Sum of centres and spreads ( 0.006053, -0.004521, 9.787924 ) 2.40492739
52 0.181E-01 2.4049273929 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5290198 O_TOT= 2.4049274 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.1806579E-01 O_TOT= 0.1806579E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 53
WF centre and spread 1 ( 0.223178, 0.007882, -5.197175 ) 0.51962548
WF centre and spread 2 ( 0.007200, -0.098341, 4.736860 ) 0.52812778
WF centre and spread 3 ( -0.003069, 0.097977, 4.980383 ) 0.66749523
WF centre and spread 4 ( -0.233564, -0.004350, 5.265139 ) 0.66754807
Sum of centres and spreads ( -0.006254, 0.003168, 9.785208 ) 2.38279656
53 -0.221E-01 2.3827965622 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5068890 O_TOT= 2.3827966 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2213083E-01 O_TOT= -0.2213083E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 54
WF centre and spread 1 ( 0.193236, -0.008050, 5.255294 ) 0.70193555
WF centre and spread 2 ( -0.017434, -0.129064, 4.983361 ) 0.64730360
WF centre and spread 3 ( 0.026860, 0.102522, 4.742673 ) 0.51948764
WF centre and spread 4 ( -0.197041, 0.030419, -5.193977 ) 0.53630284
Sum of centres and spreads ( 0.005621, -0.004173, 9.787351 ) 2.40502962
54 0.222E-01 2.4050296247 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5291220 O_TOT= 2.4050296 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2223306E-01 O_TOT= 0.2223306E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 55
WF centre and spread 1 ( 0.227611, 0.005969, -5.199527 ) 0.51904651
WF centre and spread 2 ( 0.001260, 0.088740, 4.985065 ) 0.67265416
WF centre and spread 3 ( 0.006609, -0.094571, 4.733989 ) 0.52901510
WF centre and spread 4 ( -0.241771, 0.002766, 5.265274 ) 0.65943415
Sum of centres and spreads ( -0.006291, 0.002905, 9.784801 ) 2.38014992
55 -0.249E-01 2.3801499189 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5042423 O_TOT= 2.3801499 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2487971E-01 O_TOT= -0.2487971E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 56
WF centre and spread 1 ( 0.190743, -0.013151, 5.251647 ) 0.70244157
WF centre and spread 2 ( -0.031373, -0.114490, 5.015347 ) 0.66042098
WF centre and spread 3 ( 0.029239, 0.077431, 4.720293 ) 0.50532938
WF centre and spread 4 ( -0.182898, 0.046073, -5.200275 ) 0.54341441
Sum of centres and spreads ( 0.005711, -0.004137, 9.787013 ) 2.41160634
56 0.315E-01 2.4116063435 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5356988 O_TOT= 2.4116063 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.3145642E-01 O_TOT= 0.3145642E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 57
WF centre and spread 1 ( 0.232489, 0.017798, -5.205304 ) 0.52441465
WF centre and spread 2 ( 0.009011, -0.126501, 4.775963 ) 0.54608664
WF centre and spread 3 ( -0.005644, 0.115930, 4.942959 ) 0.65512651
WF centre and spread 4 ( -0.241761, -0.004851, 5.272203 ) 0.65883600
Sum of centres and spreads ( -0.005905, 0.002376, 9.785821 ) 2.38446380
57 -0.271E-01 2.3844637972 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5085562 O_TOT= 2.3844638 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2714255E-01 O_TOT= -0.2714255E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 58
WF centre and spread 1 ( 0.185726, -0.003747, 5.252578 ) 0.70760242
WF centre and spread 2 ( 0.019825, 0.068901, 4.709966 ) 0.49244910
WF centre and spread 3 ( -0.021548, -0.118436, 5.030551 ) 0.65686736
WF centre and spread 4 ( -0.178007, 0.048738, -5.205432 ) 0.55577129
Sum of centres and spreads ( 0.005996, -0.004544, 9.787663 ) 2.41269017
58 0.282E-01 2.4126901660 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5367826 O_TOT= 2.4126902 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2822637E-01 O_TOT= 0.2822637E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 59
WF centre and spread 1 ( 0.225918, -0.001576, -5.198557 ) 0.51533119
WF centre and spread 2 ( 0.000318, -0.110397, 4.756858 ) 0.54613877
WF centre and spread 3 ( -0.002873, 0.118746, 4.960432 ) 0.65325877
WF centre and spread 4 ( -0.229477, -0.003447, 5.266316 ) 0.67150777
Sum of centres and spreads ( -0.006114, 0.003327, 9.785048 ) 2.38623649
59 -0.265E-01 2.3862364920 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5103289 O_TOT= 2.3862365 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2645367E-01 O_TOT= -0.2645367E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 60
WF centre and spread 1 ( 0.199030, -0.006363, 5.257568 ) 0.69764965
WF centre and spread 2 ( -0.017088, -0.116151, 5.006556 ) 0.65707829
WF centre and spread 3 ( 0.020347, 0.081772, 4.720232 ) 0.50726506
WF centre and spread 4 ( -0.196364, 0.036409, -5.197544 ) 0.53770678
Sum of centres and spreads ( 0.005925, -0.004333, 9.786812 ) 2.39969978
60 0.135E-01 2.3996997823 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5237922 O_TOT= 2.3996998 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.1346329E-01 O_TOT= 0.1346329E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 61
WF centre and spread 1 ( 0.226498, 0.006745, -5.198981 ) 0.51876289
WF centre and spread 2 ( 0.003197, -0.120352, 4.768297 ) 0.54682518
WF centre and spread 3 ( -0.002782, 0.118710, 4.948833 ) 0.65283903
WF centre and spread 4 ( -0.233033, -0.002285, 5.267380 ) 0.66810711
Sum of centres and spreads ( -0.006121, 0.002817, 9.785529 ) 2.38653421
61 -0.132E-01 2.3865342068 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5106266 O_TOT= 2.3865342 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.1316558E-01 O_TOT= -0.1316558E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 62
WF centre and spread 1 ( 0.195876, -0.005725, 5.256661 ) 0.70019603
WF centre and spread 2 ( 0.019882, 0.076587, 4.715043 ) 0.49593316
WF centre and spread 3 ( -0.023401, -0.120481, 5.021991 ) 0.65538819
WF centre and spread 4 ( -0.186356, 0.045116, -5.205926 ) 0.55556970
Sum of centres and spreads ( 0.006001, -0.004504, 9.787768 ) 2.40708708
62 0.206E-01 2.4070870803 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5311795 O_TOT= 2.4070871 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2055287E-01 O_TOT= 0.2055287E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 63
WF centre and spread 1 ( 0.223717, 0.005704, -5.197324 ) 0.51748510
WF centre and spread 2 ( 0.004692, -0.105213, 4.746197 ) 0.53552403
WF centre and spread 3 ( -0.003421, 0.106912, 4.970976 ) 0.66208288
WF centre and spread 4 ( -0.231198, -0.004190, 5.265324 ) 0.66983753
Sum of centres and spreads ( -0.006210, 0.003213, 9.785172 ) 2.38492954
63 -0.222E-01 2.3849295429 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5090220 O_TOT= 2.3849295 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2215754E-01 O_TOT= -0.2215754E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 64
WF centre and spread 1 ( 0.195816, -0.007161, 5.256558 ) 0.70011679
WF centre and spread 2 ( -0.017163, -0.122806, 4.995611 ) 0.65239312
WF centre and spread 3 ( 0.024324, 0.092261, 4.730856 ) 0.51284168
WF centre and spread 4 ( -0.197239, 0.033401, -5.195914 ) 0.53700584
Sum of centres and spreads ( 0.005738, -0.004304, 9.787110 ) 2.40235742
64 0.174E-01 2.4023574247 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5264498 O_TOT= 2.4023574 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.1742788E-01 O_TOT= 0.1742788E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 65
WF centre and spread 1 ( 0.226795, 0.006387, -5.199117 ) 0.51866109
WF centre and spread 2 ( 0.003612, -0.109474, 4.751098 ) 0.53714551
WF centre and spread 3 ( -0.002103, 0.108236, 4.966061 ) 0.66123738
WF centre and spread 4 ( -0.234454, -0.002073, 5.267257 ) 0.66672880
Sum of centres and spreads ( -0.006150, 0.003076, 9.785299 ) 2.38377278
65 -0.186E-01 2.3837727844 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5078652 O_TOT= 2.3837728 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.1858464E-01 O_TOT= -0.1858464E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 66
WF centre and spread 1 ( 0.193625, -0.007358, 5.255367 ) 0.70166803
WF centre and spread 2 ( -0.018521, -0.120245, 5.001370 ) 0.65445589
WF centre and spread 3 ( 0.024362, 0.087389, 4.726337 ) 0.50995955
WF centre and spread 4 ( -0.193687, 0.035884, -5.196026 ) 0.53775172
Sum of centres and spreads ( 0.005780, -0.004330, 9.787048 ) 2.40383519
66 0.201E-01 2.4038351859 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5279276 O_TOT= 2.4038352 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2006240E-01 O_TOT= 0.2006240E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 67
WF centre and spread 1 ( 0.228533, 0.007454, -5.200260 ) 0.51945781
WF centre and spread 2 ( 0.003842, -0.114767, 4.758731 ) 0.54111875
WF centre and spread 3 ( -0.002704, 0.112743, 4.958502 ) 0.65795250
WF centre and spread 4 ( -0.235754, -0.002470, 5.268455 ) 0.66537339
Sum of centres and spreads ( -0.006082, 0.002960, 9.785427 ) 2.38390245
67 -0.199E-01 2.3839024489 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5079949 O_TOT= 2.3839024 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.1993274E-01 O_TOT= -0.1993274E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 68
WF centre and spread 1 ( 0.192655, -0.006382, 5.255070 ) 0.70247929
WF centre and spread 2 ( 0.021293, 0.086135, 4.722725 ) 0.49986191
WF centre and spread 3 ( -0.023637, -0.126349, 5.013198 ) 0.65112720
WF centre and spread 4 ( -0.184380, 0.042068, -5.202918 ) 0.55583504
Sum of centres and spreads ( 0.005932, -0.004527, 9.788075 ) 2.40930344
68 0.254E-01 2.4093034412 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5333959 O_TOT= 2.4093034 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2540099E-01 O_TOT= 0.2540099E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 69
WF centre and spread 1 ( 0.226345, 0.008313, -5.199052 ) 0.52034170
WF centre and spread 2 ( 0.007194, -0.098456, 4.737082 ) 0.52842298
WF centre and spread 3 ( -0.003220, 0.097848, 4.980259 ) 0.66761243
WF centre and spread 4 ( -0.236487, -0.004549, 5.266904 ) 0.66458991
Sum of centres and spreads ( -0.006169, 0.003156, 9.785194 ) 2.38096702
69 -0.283E-01 2.3809670233 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5050594 O_TOT= 2.3809670 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2833642E-01 O_TOT= -0.2833642E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 70
WF centre and spread 1 ( 0.190560, -0.007754, 5.254000 ) 0.70386837
WF centre and spread 2 ( -0.017507, -0.129614, 4.984044 ) 0.64691689
WF centre and spread 3 ( 0.026491, 0.102205, 4.742196 ) 0.51938299
WF centre and spread 4 ( -0.193892, 0.030961, -5.192891 ) 0.53634617
Sum of centres and spreads ( 0.005652, -0.004202, 9.787350 ) 2.40651441
70 0.255E-01 2.4065144124 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5306068 O_TOT= 2.4065144 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2554739E-01 O_TOT= 0.2554739E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 71
WF centre and spread 1 ( 0.229456, 0.006115, -5.200613 ) 0.51994383
WF centre and spread 2 ( 0.001250, 0.088952, 4.984723 ) 0.67257884
WF centre and spread 3 ( 0.006830, -0.094959, 4.734363 ) 0.52908438
WF centre and spread 4 ( -0.243767, 0.002794, 5.266356 ) 0.65730488
Sum of centres and spreads ( -0.006231, 0.002901, 9.784829 ) 2.37891193
71 -0.276E-01 2.3789119255 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5030043 O_TOT= 2.3789119 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2760249E-01 O_TOT= -0.2760249E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 72
WF centre and spread 1 ( 0.189203, -0.012799, 5.250986 ) 0.70359924
WF centre and spread 2 ( -0.031630, -0.115390, 5.015894 ) 0.65982302
WF centre and spread 3 ( 0.028981, 0.077341, 4.720134 ) 0.50540956
WF centre and spread 4 ( -0.180815, 0.046681, -5.200003 ) 0.54375195
Sum of centres and spreads ( 0.005740, -0.004167, 9.787010 ) 2.41258377
72 0.337E-01 2.4125837695 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5366762 O_TOT= 2.4125838 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.3367184E-01 O_TOT= 0.3367184E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 73
WF centre and spread 1 ( 0.233445, 0.017874, -5.205964 ) 0.52499941
WF centre and spread 2 ( 0.009197, -0.126627, 4.776162 ) 0.54610169
WF centre and spread 3 ( -0.005758, 0.116124, 4.942754 ) 0.65495317
WF centre and spread 4 ( -0.242747, -0.004995, 5.272888 ) 0.65772612
Sum of centres and spreads ( -0.005864, 0.002375, 9.785840 ) 2.38378040
73 -0.288E-01 2.3837803976 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5078728 O_TOT= 2.3837804 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2880337E-01 O_TOT= -0.2880337E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 74
WF centre and spread 1 ( 0.184593, -0.003651, 5.252071 ) 0.70835091
WF centre and spread 2 ( 0.019651, 0.068642, 4.709752 ) 0.49233262
WF centre and spread 3 ( -0.021454, -0.118496, 5.030966 ) 0.65684224
WF centre and spread 4 ( -0.176791, 0.048957, -5.205131 ) 0.55579466
Sum of centres and spreads ( 0.006000, -0.004548, 9.787659 ) 2.41332042
74 0.295E-01 2.4133204224 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5374128 O_TOT= 2.4133204 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2954002E-01 O_TOT= 0.2954002E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 75
WF centre and spread 1 ( 0.226451, -0.002065, -5.198877 ) 0.51544272
WF centre and spread 2 ( 0.000100, -0.110603, 4.757393 ) 0.54668537
WF centre and spread 3 ( -0.002819, 0.119430, 4.959913 ) 0.65270278
WF centre and spread 4 ( -0.229829, -0.003426, 5.266620 ) 0.67116538
Sum of centres and spreads ( -0.006098, 0.003336, 9.785049 ) 2.38599625
75 -0.273E-01 2.3859962526 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5100887 O_TOT= 2.3859963 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2732417E-01 O_TOT= -0.2732417E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 76
WF centre and spread 1 ( 0.198865, -0.006295, 5.257432 ) 0.69776802
WF centre and spread 2 ( -0.017111, -0.115943, 5.007125 ) 0.65722279
WF centre and spread 3 ( 0.020060, 0.081251, 4.719729 ) 0.50703849
WF centre and spread 4 ( -0.195872, 0.036650, -5.197490 ) 0.53776049
Sum of centres and spreads ( 0.005941, -0.004337, 9.786795 ) 2.39978979
76 0.138E-01 2.3997897900 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5238822 O_TOT= 2.3997898 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.1379354E-01 O_TOT= 0.1379354E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 77
WF centre and spread 1 ( 0.226741, 0.006766, -5.199120 ) 0.51889329
WF centre and spread 2 ( 0.003206, -0.120879, 4.769223 ) 0.54732108
WF centre and spread 3 ( -0.002826, 0.119221, 4.947900 ) 0.65235815
WF centre and spread 4 ( -0.233232, -0.002309, 5.267542 ) 0.66790550
Sum of centres and spreads ( -0.006112, 0.002799, 9.785544 ) 2.38647802
77 -0.133E-01 2.3864780223 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5105704 O_TOT= 2.3864780 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.1331177E-01 O_TOT= -0.1331177E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 78
WF centre and spread 1 ( 0.195761, -0.005626, 5.256604 ) 0.70028651
WF centre and spread 2 ( 0.019712, 0.075663, 4.714347 ) 0.49557173
WF centre and spread 3 ( -0.023353, -0.119984, 5.022854 ) 0.65573496
WF centre and spread 4 ( -0.186108, 0.045446, -5.206063 ) 0.55553874
Sum of centres and spreads ( 0.006011, -0.004501, 9.787741 ) 2.40713194
78 0.207E-01 2.4071319378 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5312244 O_TOT= 2.4071319 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2065392E-01 O_TOT= 0.2065392E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 79
WF centre and spread 1 ( 0.223710, 0.005336, -5.197297 ) 0.51728986
WF centre and spread 2 ( 0.004414, -0.105855, 4.747181 ) 0.53632111
WF centre and spread 3 ( -0.003427, 0.107887, 4.969976 ) 0.66142403
WF centre and spread 4 ( -0.230904, -0.004149, 5.265311 ) 0.67012288
Sum of centres and spreads ( -0.006206, 0.003218, 9.785170 ) 2.38515788
79 -0.220E-01 2.3851578807 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5092503 O_TOT= 2.3851579 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2197406E-01 O_TOT= -0.2197406E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 80
WF centre and spread 1 ( 0.196166, -0.007082, 5.256714 ) 0.69985987
WF centre and spread 2 ( -0.017139, -0.122136, 4.996750 ) 0.65289095
WF centre and spread 3 ( 0.024044, 0.091222, 4.729757 ) 0.51222686
WF centre and spread 4 ( -0.197321, 0.033685, -5.196136 ) 0.53707511
Sum of centres and spreads ( 0.005751, -0.004311, 9.787085 ) 2.40205280
80 0.169E-01 2.4020527954 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5261452 O_TOT= 2.4020528 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.1689491E-01 O_TOT= 0.1689491E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 81
WF centre and spread 1 ( 0.226669, 0.006417, -5.199050 ) 0.51860626
WF centre and spread 2 ( 0.003549, -0.110591, 4.752700 ) 0.53807169
WF centre and spread 3 ( -0.002171, 0.109333, 4.964459 ) 0.66047023
WF centre and spread 4 ( -0.234197, -0.002100, 5.267211 ) 0.66698249
Sum of centres and spreads ( -0.006150, 0.003059, 9.785319 ) 2.38413067
81 -0.179E-01 2.3841306691 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5082231 O_TOT= 2.3841307 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.1792213E-01 O_TOT= -0.1792213E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 82
WF centre and spread 1 ( 0.193934, -0.007202, 5.255549 ) 0.70146544
WF centre and spread 2 ( -0.018443, -0.119223, 5.003102 ) 0.65517142
WF centre and spread 3 ( 0.024088, 0.085718, 4.724766 ) 0.50902776
WF centre and spread 4 ( -0.193787, 0.036370, -5.196403 ) 0.53785182
Sum of centres and spreads ( 0.005792, -0.004337, 9.787014 ) 2.40351643
82 0.194E-01 2.4035164342 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5276088 O_TOT= 2.4035164 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.1938577E-01 O_TOT= 0.1938577E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 83
WF centre and spread 1 ( 0.228362, 0.007441, -5.200163 ) 0.51931176
WF centre and spread 2 ( 0.003694, -0.116405, 4.761400 ) 0.54270799
WF centre and spread 3 ( -0.002803, 0.114363, 4.955837 ) 0.65664860
WF centre and spread 4 ( -0.235335, -0.002479, 5.268378 ) 0.66579236
Sum of centres and spreads ( -0.006082, 0.002920, 9.785452 ) 2.38446070
83 -0.191E-01 2.3844607009 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5085531 O_TOT= 2.3844607 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.1905573E-01 O_TOT= -0.1905573E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 84
WF centre and spread 1 ( 0.193182, -0.006152, 5.255346 ) 0.70212243
WF centre and spread 2 ( 0.020865, 0.083435, 4.720427 ) 0.49867573
WF centre and spread 3 ( -0.023556, -0.124820, 5.015875 ) 0.65228499
WF centre and spread 4 ( -0.184537, 0.043006, -5.203658 ) 0.55580554
Sum of centres and spreads ( 0.005954, -0.004531, 9.787991 ) 2.40888869
84 0.244E-01 2.4088886858 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5329811 O_TOT= 2.4088887 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2442798E-01 O_TOT= 0.2442798E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 85
WF centre and spread 1 ( 0.225885, 0.007462, -5.198680 ) 0.51950888
WF centre and spread 2 ( 0.006414, -0.100467, 4.739666 ) 0.53052077
WF centre and spread 3 ( -0.003302, 0.100675, 4.977602 ) 0.66598224
WF centre and spread 4 ( -0.235170, -0.004484, 5.266594 ) 0.66591273
Sum of centres and spreads ( -0.006174, 0.003186, 9.785182 ) 2.38192462
85 -0.270E-01 2.3819246216 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5060170 O_TOT= 2.3819246 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2696406E-01 O_TOT= -0.2696406E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 86
WF centre and spread 1 ( 0.191916, -0.007559, 5.254659 ) 0.70291955
WF centre and spread 2 ( -0.017426, -0.127739, 4.987634 ) 0.64852645
WF centre and spread 3 ( 0.025803, 0.099306, 4.738676 ) 0.51738172
WF centre and spread 4 ( -0.194611, 0.031748, -5.193689 ) 0.53656341
Sum of centres and spreads ( 0.005682, -0.004245, 9.787279 ) 2.40539113
86 0.235E-01 2.4053911349 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5294835 O_TOT= 2.4053911 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2346651E-01 O_TOT= 0.2346651E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 87
WF centre and spread 1 ( 0.228837, 0.006231, -5.200265 ) 0.51965369
WF centre and spread 2 ( 0.004195, -0.101644, 4.740739 ) 0.53099565
WF centre and spread 3 ( -0.001671, 0.100442, 4.976402 ) 0.66611278
WF centre and spread 4 ( -0.237474, -0.001894, 5.268302 ) 0.66368441
Sum of centres and spreads ( -0.006113, 0.003135, 9.785178 ) 2.38044653
87 -0.249E-01 2.3804465303 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5045389 O_TOT= 2.3804465 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2494460E-01 O_TOT= -0.2494460E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 88
WF centre and spread 1 ( 0.190459, -0.008308, 5.253563 ) 0.70376755
WF centre and spread 2 ( -0.019054, -0.127132, 4.988894 ) 0.64919128
WF centre and spread 3 ( 0.026075, 0.098516, 4.737919 ) 0.51682061
WF centre and spread 4 ( -0.191774, 0.032693, -5.193097 ) 0.53699614
Sum of centres and spreads ( 0.005706, -0.004232, 9.787279 ) 2.40677558
88 0.263E-01 2.4067755793 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5308680 O_TOT= 2.4067756 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2632905E-01 O_TOT= 0.2632905E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 89
WF centre and spread 1 ( 0.230352, 0.007391, -5.201306 ) 0.52072880
WF centre and spread 2 ( 0.004823, -0.102925, 4.742004 ) 0.53110228
WF centre and spread 3 ( -0.001968, 0.100835, 4.975208 ) 0.66596974
WF centre and spread 4 ( -0.239266, -0.002200, 5.269344 ) 0.66179921
Sum of centres and spreads ( -0.006059, 0.003102, 9.785250 ) 2.37960004
89 -0.272E-01 2.3796000411 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5036925 O_TOT= 2.3796000 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2717554E-01 O_TOT= -0.2717554E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 90
WF centre and spread 1 ( 0.188631, -0.007925, 5.252824 ) 0.70510616
WF centre and spread 2 ( -0.019020, -0.126877, 4.991027 ) 0.64946655
WF centre and spread 3 ( 0.025834, 0.096951, 4.736187 ) 0.51587889
WF centre and spread 4 ( -0.189722, 0.033575, -5.192780 ) 0.53719101
Sum of centres and spreads ( 0.005723, -0.004276, 9.787258 ) 2.40764260
90 0.280E-01 2.4076426049 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5317350 O_TOT= 2.4076426 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2804256E-01 O_TOT= 0.2804256E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 91
WF centre and spread 1 ( 0.231386, 0.007463, -5.201945 ) 0.52116122
WF centre and spread 2 ( 0.004812, -0.104711, 4.744233 ) 0.53235161
WF centre and spread 3 ( -0.002154, 0.102732, 4.972957 ) 0.66484288
WF centre and spread 4 ( -0.240062, -0.002385, 5.270048 ) 0.66093106
Sum of centres and spreads ( -0.006017, 0.003099, 9.785293 ) 2.37928678
91 -0.284E-01 2.3792867775 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5033792 O_TOT= 2.3792868 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2835583E-01 O_TOT= -0.2835583E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 92
WF centre and spread 1 ( 0.187903, -0.007561, 5.252557 ) 0.70564732
WF centre and spread 2 ( -0.018960, -0.125799, 4.994185 ) 0.65037991
WF centre and spread 3 ( 0.025223, 0.094420, 4.733369 ) 0.51433202
WF centre and spread 4 ( -0.188413, 0.034621, -5.192906 ) 0.53743616
Sum of centres and spreads ( 0.005754, -0.004319, 9.787205 ) 2.40779541
92 0.285E-01 2.4077954101 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5318878 O_TOT= 2.4077954 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2850863E-01 O_TOT= 0.2850863E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 93
WF centre and spread 1 ( 0.231924, 0.007555, -5.202290 ) 0.52138042
WF centre and spread 2 ( 0.004722, -0.107575, 4.747982 ) 0.53448850
WF centre and spread 3 ( -0.002390, 0.105664, 4.969191 ) 0.66300460
WF centre and spread 4 ( -0.240245, -0.002564, 5.270470 ) 0.66070466
Sum of centres and spreads ( -0.005988, 0.003081, 9.785352 ) 2.37957819
93 -0.282E-01 2.3795781901 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5036706 O_TOT= 2.3795782 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2821722E-01 O_TOT= -0.2821722E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 94
WF centre and spread 1 ( 0.187832, -0.007103, 5.252625 ) 0.70574985
WF centre and spread 2 ( -0.018820, -0.123663, 4.998963 ) 0.65206098
WF centre and spread 3 ( 0.024421, 0.090315, 4.729089 ) 0.51188078
WF centre and spread 4 ( -0.187640, 0.036085, -5.193560 ) 0.53777177
Sum of centres and spreads ( 0.005793, -0.004366, 9.787117 ) 2.40746338
94 0.279E-01 2.4074633815 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5315558 O_TOT= 2.4074634 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2788519E-01 O_TOT= 0.2788519E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 95
WF centre and spread 1 ( 0.232067, 0.007590, -5.202387 ) 0.52130384
WF centre and spread 2 ( 0.004440, -0.111979, 4.754245 ) 0.53817396
WF centre and spread 3 ( -0.002708, 0.110135, 4.962918 ) 0.65992969
WF centre and spread 4 ( -0.239770, -0.002721, 5.270655 ) 0.66117166
Sum of centres and spreads ( -0.005970, 0.003026, 9.785431 ) 2.38057916
95 -0.269E-01 2.3805791584 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5046716 O_TOT= 2.3805792 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2688422E-01 O_TOT= -0.2688422E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 96
WF centre and spread 1 ( 0.188543, -0.006472, 5.253069 ) 0.70532784
WF centre and spread 2 ( -0.018545, -0.119846, 5.006000 ) 0.65483544
WF centre and spread 3 ( 0.023245, 0.083730, 4.722814 ) 0.50819464
WF centre and spread 4 ( -0.187393, 0.038187, -5.194909 ) 0.53820026
Sum of centres and spreads ( 0.005850, -0.004401, 9.786974 ) 2.40655818
96 0.260E-01 2.4065581849 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5306506 O_TOT= 2.4065582 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2597903E-01 O_TOT= 0.2597903E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 97
WF centre and spread 1 ( 0.231767, 0.007491, -5.202196 ) 0.52084953
WF centre and spread 2 ( 0.003856, -0.118515, 4.764802 ) 0.54447586
WF centre and spread 3 ( -0.003115, 0.116677, 4.952362 ) 0.65469702
WF centre and spread 4 ( -0.238469, -0.002779, 5.270568 ) 0.66250332
Sum of centres and spreads ( -0.005961, 0.002874, 9.785536 ) 2.38252573
97 -0.240E-01 2.3825257303 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5066181 O_TOT= 2.3825257 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2403245E-01 O_TOT= -0.2403245E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 98
WF centre and spread 1 ( 0.190343, -0.005573, 5.253995 ) 0.70414901
WF centre and spread 2 ( 0.019831, 0.079829, 4.717350 ) 0.49707860
WF centre and spread 3 ( -0.023307, -0.123434, 5.019906 ) 0.65335721
WF centre and spread 4 ( -0.180855, 0.044630, -5.203357 ) 0.55582303
Sum of centres and spreads ( 0.006012, -0.004549, 9.787893 ) 2.41040785
98 0.279E-01 2.4104078475 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5345003 O_TOT= 2.4104078 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2788212E-01 O_TOT= 0.2788212E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 99
WF centre and spread 1 ( 0.227517, 0.005424, -5.199409 ) 0.51904177
WF centre and spread 2 ( 0.005069, -0.103311, 4.743757 ) 0.53409575
WF centre and spread 3 ( -0.003388, 0.105584, 4.973363 ) 0.66290013
WF centre and spread 4 ( -0.235311, -0.004448, 5.267459 ) 0.66573851
Sum of centres and spreads ( -0.006112, 0.003249, 9.785169 ) 2.38177616
99 -0.286E-01 2.3817761634 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5058686 O_TOT= 2.3817762 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2863168E-01 O_TOT= -0.2863168E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 100
WF centre and spread 1 ( 0.192248, -0.007086, 5.254747 ) 0.70268773
WF centre and spread 2 ( -0.017414, -0.125330, 4.993231 ) 0.65053803
WF centre and spread 3 ( 0.024271, 0.094750, 4.733335 ) 0.51452868
WF centre and spread 4 ( -0.193346, 0.033353, -5.194150 ) 0.53697558
Sum of centres and spreads ( 0.005760, -0.004312, 9.787164 ) 2.40473002
100 0.230E-01 2.4047300230 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5288224 O_TOT= 2.4047300 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2295386E-01 O_TOT= 0.2295386E-01 <-- DLTA
------------------------------------------------------------------------------
Writing checkpoint file h2o.chk... done
Cycle: 101
WF centre and spread 1 ( 0.229213, 0.006494, -5.200514 ) 0.51991683
WF centre and spread 2 ( 0.004083, -0.106961, 4.747462 ) 0.53475313
WF centre and spread 3 ( -0.002059, 0.105768, 4.969650 ) 0.66288292
WF centre and spread 4 ( -0.237321, -0.002192, 5.268696 ) 0.66380622
Sum of centres and spreads ( -0.006083, 0.003109, 9.785293 ) 2.38135910
101 -0.234E-01 2.3813590972 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5054515 O_TOT= 2.3813591 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2337093E-01 O_TOT= -0.2337093E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 102
WF centre and spread 1 ( 0.190857, -0.007494, 5.253960 ) 0.70360712
WF centre and spread 2 ( -0.018799, -0.123168, 4.997713 ) 0.65237052
WF centre and spread 3 ( 0.024722, 0.091077, 4.729889 ) 0.51220242
WF centre and spread 4 ( -0.191006, 0.035256, -5.194436 ) 0.53762012
Sum of centres and spreads ( 0.005773, -0.004330, 9.787126 ) 2.40580018
102 0.244E-01 2.4058001822 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5298926 O_TOT= 2.4058002 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2444109E-01 O_TOT= 0.2444109E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 103
WF centre and spread 1 ( 0.230278, 0.007539, -5.201292 ) 0.52046113
WF centre and spread 2 ( 0.004326, -0.111105, 4.753030 ) 0.53758705
WF centre and spread 3 ( -0.002553, 0.109142, 4.964168 ) 0.66064499
WF centre and spread 4 ( -0.238088, -0.002543, 5.269485 ) 0.66297218
Sum of centres and spreads ( -0.006036, 0.003033, 9.785391 ) 2.38166536
103 -0.241E-01 2.3816653582 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5057578 O_TOT= 2.3816654 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2413482E-01 O_TOT= -0.2413482E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 104
WF centre and spread 1 ( 0.190170, -0.006760, 5.253812 ) 0.70418692
WF centre and spread 2 ( -0.018525, -0.120089, 5.004300 ) 0.65462960
WF centre and spread 3 ( 0.023733, 0.085104, 4.724140 ) 0.50884841
WF centre and spread 4 ( -0.189554, 0.037365, -5.195245 ) 0.53802883
Sum of centres and spreads ( 0.005823, -0.004379, 9.787006 ) 2.40569375
104 0.240E-01 2.4056937523 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5297862 O_TOT= 2.4056938 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2402839E-01 O_TOT= 0.2402839E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 105
WF centre and spread 1 ( 0.230702, 0.007472, -5.201548 ) 0.52036168
WF centre and spread 2 ( 0.003850, -0.117110, 4.762473 ) 0.54319692
WF centre and spread 3 ( -0.002968, 0.115225, 4.954715 ) 0.65594076
WF centre and spread 4 ( -0.237587, -0.002677, 5.269854 ) 0.66344889
Sum of centres and spreads ( -0.006003, 0.002910, 9.785495 ) 2.38294824
105 -0.227E-01 2.3829482378 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5070407 O_TOT= 2.3829482 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2274551E-01 O_TOT= -0.2274551E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 106
WF centre and spread 1 ( 0.191101, -0.005861, 5.254345 ) 0.70360710
WF centre and spread 2 ( 0.020358, 0.082221, 4.719318 ) 0.49809766
WF centre and spread 3 ( -0.023432, -0.124581, 5.017437 ) 0.65249789
WF centre and spread 4 ( -0.182043, 0.043676, -5.203136 ) 0.55584383
Sum of centres and spreads ( 0.005984, -0.004545, 9.787963 ) 2.41004647
106 0.271E-01 2.4100464706 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5341389 O_TOT= 2.4100465 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2709823E-01 O_TOT= 0.2709823E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 107
WF centre and spread 1 ( 0.227213, 0.006534, -5.199333 ) 0.51954332
WF centre and spread 2 ( 0.005875, -0.101527, 4.741193 ) 0.53193107
WF centre and spread 3 ( -0.003350, 0.102730, 4.975993 ) 0.66471233
WF centre and spread 4 ( -0.235867, -0.004517, 5.267324 ) 0.66518862
Sum of centres and spreads ( -0.006129, 0.003220, 9.785177 ) 2.38137535
107 -0.287E-01 2.3813753458 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5054678 O_TOT= 2.3813753 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2867112E-01 O_TOT= -0.2867112E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 108
WF centre and spread 1 ( 0.191490, -0.007320, 5.254420 ) 0.70322497
WF centre and spread 2 ( -0.017454, -0.127001, 4.989901 ) 0.64918240
WF centre and spread 3 ( 0.025096, 0.097555, 4.736539 ) 0.51629227
WF centre and spread 4 ( -0.193411, 0.032487, -5.193626 ) 0.53675244
Sum of centres and spreads ( 0.005721, -0.004279, 9.787235 ) 2.40545207
108 0.241E-01 2.4054520711 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5295445 O_TOT= 2.4054521 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2407673E-01 O_TOT= 0.2407673E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 109
WF centre and spread 1 ( 0.229384, 0.006377, -5.200600 ) 0.51997529
WF centre and spread 2 ( 0.004217, -0.103756, 4.743300 ) 0.53236890
WF centre and spread 3 ( -0.001846, 0.102567, 4.973821 ) 0.66487321
WF centre and spread 4 ( -0.237843, -0.002058, 5.268711 ) 0.66328515
Sum of centres and spreads ( -0.006088, 0.003130, 9.785232 ) 2.38050255
109 -0.249E-01 2.3805025461 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5045950 O_TOT= 2.3805025 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2494952E-01 O_TOT= -0.2494952E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 110
WF centre and spread 1 ( 0.190205, -0.007942, 5.253534 ) 0.70399895
WF centre and spread 2 ( -0.018977, -0.125743, 4.992495 ) 0.65036088
WF centre and spread 3 ( 0.025494, 0.095612, 4.734655 ) 0.51498061
WF centre and spread 4 ( -0.190986, 0.033792, -5.193464 ) 0.53727227
Sum of centres and spreads ( 0.005736, -0.004281, 9.787221 ) 2.40661271
110 0.261E-01 2.4066127086 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5307051 O_TOT= 2.4066127 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2611016E-01 O_TOT= 0.2611016E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 111
WF centre and spread 1 ( 0.230591, 0.007493, -5.201467 ) 0.52077624
WF centre and spread 2 ( 0.004679, -0.106223, 4.746215 ) 0.53354136
WF centre and spread 3 ( -0.002223, 0.104207, 4.970984 ) 0.66393843
WF centre and spread 4 ( -0.239087, -0.002390, 5.269579 ) 0.66195847
Sum of centres and spreads ( -0.006041, 0.003087, 9.785311 ) 2.38021451
111 -0.264E-01 2.3802145068 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5043069 O_TOT= 2.3802145 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2639820E-01 O_TOT= -0.2639820E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 112
WF centre and spread 1 ( 0.188934, -0.007428, 5.253091 ) 0.70496481
WF centre and spread 2 ( -0.018847, -0.124377, 4.996527 ) 0.65147923
WF centre and spread 3 ( 0.024968, 0.092306, 4.731176 ) 0.51299615
WF centre and spread 4 ( -0.189289, 0.035163, -5.193634 ) 0.53756639
Sum of centres and spreads ( 0.005765, -0.004335, 9.787160 ) 2.40700659
112 0.268E-01 2.4070065874 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5310990 O_TOT= 2.4070066 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2679208E-01 O_TOT= 0.2679208E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 113
WF centre and spread 1 ( 0.231318, 0.007533, -5.201919 ) 0.52097285
WF centre and spread 2 ( 0.004489, -0.109816, 4.751142 ) 0.53642667
WF centre and spread 3 ( -0.002515, 0.107925, 4.966039 ) 0.66149413
WF centre and spread 4 ( -0.239296, -0.002588, 5.270118 ) 0.66170115
Sum of centres and spreads ( -0.006004, 0.003055, 9.785380 ) 2.38059479
113 -0.264E-01 2.3805947911 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5046872 O_TOT= 2.3805948 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2641180E-01 O_TOT= -0.2641180E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 114
WF centre and spread 1 ( 0.188901, -0.006848, 5.253182 ) 0.70504900
WF centre and spread 2 ( -0.018655, -0.121541, 5.002459 ) 0.65361607
WF centre and spread 3 ( 0.023918, 0.087011, 4.725882 ) 0.50995378
WF centre and spread 4 ( -0.188348, 0.036997, -5.194478 ) 0.53795914
Sum of centres and spreads ( 0.005817, -0.004381, 9.787046 ) 2.40657799
114 0.260E-01 2.4065779897 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5306704 O_TOT= 2.4065780 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2598320E-01 O_TOT= 0.2598320E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 115
WF centre and spread 1 ( 0.231478, 0.007536, -5.202023 ) 0.52085009
WF centre and spread 2 ( 0.004102, -0.115301, 4.759437 ) 0.54131594
WF centre and spread 3 ( -0.002895, 0.113452, 4.957734 ) 0.65739848
WF centre and spread 4 ( -0.238667, -0.002728, 5.270328 ) 0.66232099
Sum of centres and spreads ( -0.005981, 0.002958, 9.785477 ) 2.38188550
115 -0.247E-01 2.3818854997 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5059779 O_TOT= 2.3818855 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2469249E-01 O_TOT= -0.2469249E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 116
WF centre and spread 1 ( 0.189884, -0.006056, 5.253751 ) 0.70443928
WF centre and spread 2 ( 0.020755, 0.085239, 4.721815 ) 0.49938048
WF centre and spread 3 ( -0.023494, -0.126416, 5.014578 ) 0.65112321
WF centre and spread 4 ( -0.181183, 0.042686, -5.202082 ) 0.55590625
Sum of centres and spreads ( 0.005962, -0.004548, 9.788062 ) 2.41084922
116 0.290E-01 2.4108492163 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5349416 O_TOT= 2.4108492 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2896372E-01 O_TOT= 0.2896372E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 117
WF centre and spread 1 ( 0.228159, 0.007400, -5.199979 ) 0.52058037
WF centre and spread 2 ( 0.006715, -0.099365, 4.738348 ) 0.52965954
WF centre and spread 3 ( -0.003286, 0.099793, 4.978894 ) 0.66645769
WF centre and spread 4 ( -0.237696, -0.004632, 5.267926 ) 0.66332264
Sum of centres and spreads ( -0.006108, 0.003195, 9.785189 ) 2.38002025
117 -0.308E-01 2.3800202495 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5041127 O_TOT= 2.3800202 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.3082897E-01 O_TOT= -0.3082897E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 118
WF centre and spread 1 ( 0.189622, -0.007486, 5.253530 ) 0.70452943
WF centre and spread 2 ( -0.017559, -0.129163, 4.986162 ) 0.64738074
WF centre and spread 3 ( 0.025768, 0.100687, 4.740217 ) 0.51842111
WF centre and spread 4 ( -0.192139, 0.031720, -5.192597 ) 0.53654373
Sum of centres and spreads ( 0.005692, -0.004241, 9.787312 ) 2.40687502
118 0.269E-01 2.4068750156 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5309674 O_TOT= 2.4068750 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2685477E-01 O_TOT= 0.2685477E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 119
WF centre and spread 1 ( 0.230316, 0.006296, -5.201142 ) 0.52044952
WF centre and spread 2 ( 0.001265, 0.090615, 4.982783 ) 0.67183416
WF centre and spread 3 ( 0.007009, -0.096763, 4.736360 ) 0.53016795
WF centre and spread 4 ( -0.244791, 0.002756, 5.266868 ) 0.65619913
Sum of centres and spreads ( -0.006202, 0.002905, 9.784869 ) 2.37865077
119 -0.282E-01 2.3786507669 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5027432 O_TOT= 2.3786508 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2822425E-01 O_TOT= -0.2822425E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 120
WF centre and spread 1 ( 0.188583, -0.012395, 5.250875 ) 0.70413735
WF centre and spread 2 ( -0.031640, -0.115196, 5.017575 ) 0.65993350
WF centre and spread 3 ( 0.028629, 0.075889, 4.718905 ) 0.50474622
WF centre and spread 4 ( -0.179805, 0.047517, -5.200371 ) 0.54409510
Sum of centres and spreads ( 0.005767, -0.004186, 9.786983 ) 2.41291217
120 0.343E-01 2.4129121704 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5370046 O_TOT= 2.4129122 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.3426140E-01 O_TOT= 0.3426140E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 121
WF centre and spread 1 ( 0.233793, 0.017782, -5.206157 ) 0.52503921
WF centre and spread 2 ( 0.009112, -0.127907, 4.778754 ) 0.54763302
WF centre and spread 3 ( -0.005912, 0.117478, 4.940133 ) 0.65358813
WF centre and spread 4 ( -0.242839, -0.005032, 5.273127 ) 0.65760246
Sum of centres and spreads ( -0.005846, 0.002322, 9.785857 ) 2.38386283
121 -0.290E-01 2.3838628330 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5079552 O_TOT= 2.3838628 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2904934E-01 O_TOT= -0.2904934E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 122
WF centre and spread 1 ( 0.184617, -0.003440, 5.252069 ) 0.70832724
WF centre and spread 2 ( 0.019227, 0.066161, 4.708139 ) 0.49152115
WF centre and spread 3 ( -0.021305, -0.117034, 5.033006 ) 0.65782045
WF centre and spread 4 ( -0.176518, 0.049788, -5.205634 ) 0.55562594
Sum of centres and spreads ( 0.006021, -0.004525, 9.787580 ) 2.41329478
122 0.294E-01 2.4132947765 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5373872 O_TOT= 2.4132948 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2943194E-01 O_TOT= 0.2943194E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 123
WF centre and spread 1 ( 0.225946, -0.002998, -5.198675 ) 0.51509305
WF centre and spread 2 ( -0.000527, -0.112073, 4.760225 ) 0.54882258
WF centre and spread 3 ( -0.002716, 0.121627, 4.957140 ) 0.65083269
WF centre and spread 4 ( -0.228802, -0.003239, 5.266371 ) 0.67216016
Sum of centres and spreads ( -0.006100, 0.003317, 9.785062 ) 2.38690848
123 -0.264E-01 2.3869084827 0.03 <-- CONV
O_D= 0.0000000 O_OD= 0.5110009 O_TOT= 2.3869085 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2638629E-01 O_TOT= -0.2638629E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 124
WF centre and spread 1 ( 0.200038, -0.006134, 5.257917 ) 0.69687622
WF centre and spread 2 ( 0.017578, 0.085446, 4.721085 ) 0.50037432
WF centre and spread 3 ( -0.023150, -0.125677, 5.013438 ) 0.65156588
WF centre and spread 4 ( -0.188399, 0.041843, -5.204546 ) 0.55600800
Sum of centres and spreads ( 0.006067, -0.004522, 9.787894 ) 2.40482443
124 0.179E-01 2.4048244319 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5289168 O_TOT= 2.4048244 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.1791595E-01 O_TOT= 0.1791595E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 125
WF centre and spread 1 ( 0.223180, 0.007674, -5.197150 ) 0.51949132
WF centre and spread 2 ( 0.007019, -0.098957, 4.737612 ) 0.52869176
WF centre and spread 3 ( -0.003103, 0.098813, 4.979606 ) 0.66702404
WF centre and spread 4 ( -0.233348, -0.004352, 5.265141 ) 0.66775798
Sum of centres and spreads ( -0.006251, 0.003177, 9.785210 ) 2.38296510
125 -0.219E-01 2.3829651048 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5070575 O_TOT= 2.3829651 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2185933E-01 O_TOT= -0.2185933E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 126
WF centre and spread 1 ( 0.193475, -0.007972, 5.255417 ) 0.70176963
WF centre and spread 2 ( -0.017415, -0.128558, 4.984475 ) 0.64775045
WF centre and spread 3 ( 0.026642, 0.101653, 4.741592 ) 0.51888411
WF centre and spread 4 ( -0.197071, 0.030688, -5.194153 ) 0.53637881
Sum of centres and spreads ( 0.005631, -0.004189, 9.787331 ) 2.40478300
126 0.218E-01 2.4047830034 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5288754 O_TOT= 2.4047830 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2181790E-01 O_TOT= 0.2181790E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 127
WF centre and spread 1 ( 0.227527, 0.006016, -5.199485 ) 0.51901441
WF centre and spread 2 ( 0.001274, 0.089744, 4.983953 ) 0.67220418
WF centre and spread 3 ( 0.006618, -0.095585, 4.735127 ) 0.52970747
WF centre and spread 4 ( -0.241713, 0.002735, 5.265219 ) 0.65949743
Sum of centres and spreads ( -0.006295, 0.002910, 9.784815 ) 2.38042349
127 -0.244E-01 2.3804234946 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5045159 O_TOT= 2.3804235 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2435951E-01 O_TOT= -0.2435951E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 128
WF centre and spread 1 ( 0.190905, -0.013019, 5.251815 ) 0.70236962
WF centre and spread 2 ( -0.031289, -0.114021, 5.016219 ) 0.66071542
WF centre and spread 3 ( 0.029104, 0.076523, 4.719549 ) 0.50486688
WF centre and spread 4 ( -0.183001, 0.046378, -5.200586 ) 0.54349932
Sum of centres and spreads ( 0.005719, -0.004139, 9.786997 ) 2.41145123
128 0.310E-01 2.4114512319 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5355436 O_TOT= 2.4114512 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.3102774E-01 O_TOT= 0.3102774E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 129
WF centre and spread 1 ( 0.232378, 0.017745, -5.205210 ) 0.52425241
WF centre and spread 2 ( 0.008910, -0.127299, 4.777571 ) 0.54705424
WF centre and spread 3 ( -0.005706, 0.116724, 4.941343 ) 0.65432956
WF centre and spread 4 ( -0.241490, -0.004829, 5.272122 ) 0.65912718
Sum of centres and spreads ( -0.005909, 0.002342, 9.785826 ) 2.38476339
129 -0.267E-01 2.3847633941 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5088558 O_TOT= 2.3847634 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2668784E-01 O_TOT= -0.2668784E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 130
WF centre and spread 1 ( 0.186118, -0.003639, 5.252750 ) 0.70733869
WF centre and spread 2 ( 0.019616, 0.067382, 4.708981 ) 0.49195314
WF centre and spread 3 ( -0.021481, -0.117473, 5.031744 ) 0.65750818
WF centre and spread 4 ( -0.178245, 0.049202, -5.205861 ) 0.55565873
Sum of centres and spreads ( 0.006007, -0.004528, 9.787614 ) 2.41245875
130 0.277E-01 2.4124587470 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5365512 O_TOT= 2.4124587 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2769535E-01 O_TOT= 0.2769535E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 131
WF centre and spread 1 ( 0.225417, -0.002020, -5.198317 ) 0.51505046
WF centre and spread 2 ( -0.000023, -0.111291, 4.758498 ) 0.54733955
WF centre and spread 3 ( -0.002831, 0.119961, 4.958821 ) 0.65224400
WF centre and spread 4 ( -0.228683, -0.003336, 5.266054 ) 0.67227355
Sum of centres and spreads ( -0.006120, 0.003314, 9.785056 ) 2.38690756
131 -0.256E-01 2.3869075573 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5110000 O_TOT= 2.3869076 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2555119E-01 O_TOT= -0.2555119E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 132
WF centre and spread 1 ( 0.199847, -0.006280, 5.257933 ) 0.69703061
WF centre and spread 2 ( 0.018192, 0.087175, 4.722672 ) 0.50107871
WF centre and spread 3 ( -0.023155, -0.126633, 5.011667 ) 0.65082698
WF centre and spread 4 ( -0.188850, 0.041220, -5.204313 ) 0.55605640
Sum of centres and spreads ( 0.006034, -0.004518, 9.787959 ) 2.40499269
132 0.181E-01 2.4049926906 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5290851 O_TOT= 2.4049927 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.1808513E-01 O_TOT= 0.1808513E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 133
WF centre and spread 1 ( 0.223085, 0.008140, -5.197158 ) 0.51975375
WF centre and spread 2 ( 0.007412, -0.097610, 4.735980 ) 0.52746273
WF centre and spread 3 ( -0.003025, 0.096964, 4.981297 ) 0.66805840
WF centre and spread 4 ( -0.233733, -0.004338, 5.265086 ) 0.66738666
Sum of centres and spreads ( -0.006260, 0.003156, 9.785205 ) 2.38266154
133 -0.223E-01 2.3826615437 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5067540 O_TOT= 2.3826615 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2233115E-01 O_TOT= -0.2233115E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 134
WF centre and spread 1 ( 0.193024, -0.008152, 5.255182 ) 0.70207842
WF centre and spread 2 ( -0.017452, -0.129635, 4.982015 ) 0.64678672
WF centre and spread 3 ( 0.027131, 0.103551, 4.743977 ) 0.52020890
WF centre and spread 4 ( -0.197096, 0.030084, -5.193800 ) 0.53620785
Sum of centres and spreads ( 0.005608, -0.004152, 9.787374 ) 2.40528189
134 0.226E-01 2.4052818926 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5293743 O_TOT= 2.4052819 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2262035E-01 O_TOT= 0.2262035E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 135
WF centre and spread 1 ( 0.227656, 0.005906, -5.199546 ) 0.51905571
WF centre and spread 2 ( 0.001245, 0.087545, 4.986366 ) 0.67317556
WF centre and spread 3 ( 0.006588, -0.093357, 4.732657 ) 0.52821132
WF centre and spread 4 ( -0.241779, 0.002804, 5.265308 ) 0.65942273
Sum of centres and spreads ( -0.006289, 0.002897, 9.784785 ) 2.37986531
135 -0.254E-01 2.3798653113 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5039577 O_TOT= 2.3798653 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2541658E-01 O_TOT= -0.2541658E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 136
WF centre and spread 1 ( 0.190597, -0.013317, 5.251468 ) 0.70249083
WF centre and spread 2 ( -0.031463, -0.115009, 5.014295 ) 0.66009346
WF centre and spread 3 ( 0.029406, 0.078499, 4.721185 ) 0.50587649
WF centre and spread 4 ( -0.182840, 0.045694, -5.199917 ) 0.54330255
Sum of centres and spreads ( 0.005701, -0.004134, 9.787031 ) 2.41176333
136 0.319E-01 2.4117633262 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5358557 O_TOT= 2.4117633 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.3189801E-01 O_TOT= 0.3189801E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 137
WF centre and spread 1 ( 0.232589, 0.017851, -5.205393 ) 0.52458468
WF centre and spread 2 ( 0.009119, -0.125544, 4.774085 ) 0.54496225
WF centre and spread 3 ( -0.005565, 0.114976, 4.944845 ) 0.65605351
WF centre and spread 4 ( -0.242047, -0.004868, 5.272275 ) 0.65852939
Sum of centres and spreads ( -0.005903, 0.002415, 9.785813 ) 2.38412984
137 -0.276E-01 2.3841298407 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5082223 O_TOT= 2.3841298 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2763349E-01 O_TOT= -0.2763349E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 138
WF centre and spread 1 ( 0.185305, -0.003877, 5.252393 ) 0.70788431
WF centre and spread 2 ( 0.020076, 0.070689, 4.711159 ) 0.49305265
WF centre and spread 3 ( -0.021626, -0.119551, 5.029104 ) 0.65611520
WF centre and spread 4 ( -0.177774, 0.048179, -5.204935 ) 0.55589197
Sum of centres and spreads ( 0.005982, -0.004560, 9.787721 ) 2.41294413
138 0.288E-01 2.4129441341 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5370365 O_TOT= 2.4129441 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2881429E-01 O_TOT= 0.2881429E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 139
WF centre and spread 1 ( 0.226485, -0.001014, -5.198832 ) 0.51568028
WF centre and spread 2 ( 0.000742, -0.109325, 4.754932 ) 0.54470258
WF centre and spread 3 ( -0.002922, 0.117255, 4.962325 ) 0.65446815
WF centre and spread 4 ( -0.230411, -0.003576, 5.266617 ) 0.67059972
Sum of centres and spreads ( -0.006106, 0.003339, 9.785041 ) 2.38545074
139 -0.275E-01 2.3854507354 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5095431 O_TOT= 2.3854507 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2749340E-01 O_TOT= -0.2749340E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 140
WF centre and spread 1 ( 0.198053, -0.006463, 5.257134 ) 0.69838398
WF centre and spread 2 ( -0.017169, -0.117554, 5.004811 ) 0.65615600
WF centre and spread 3 ( 0.020770, 0.083649, 4.721915 ) 0.50824274
WF centre and spread 4 ( -0.195744, 0.036027, -5.197002 ) 0.53763300
Sum of centres and spreads ( 0.005910, -0.004341, 9.786858 ) 2.40041572
140 0.150E-01 2.4004157170 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5245081 O_TOT= 2.4004157 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.1496498E-01 O_TOT= 0.1496498E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 141
WF centre and spread 1 ( 0.226994, 0.006755, -5.199261 ) 0.51901393
WF centre and spread 2 ( 0.003371, -0.118605, 4.765169 ) 0.54497613
WF centre and spread 3 ( -0.002703, 0.117042, 4.951952 ) 0.65436326
WF centre and spread 4 ( -0.233773, -0.002316, 5.267643 ) 0.66737190
Sum of centres and spreads ( -0.006112, 0.002877, 9.785503 ) 2.38572523
141 -0.147E-01 2.3857252296 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5098176 O_TOT= 2.3857252 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.1469049E-01 O_TOT= -0.1469049E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 142
WF centre and spread 1 ( 0.195032, -0.005957, 5.256234 ) 0.70079509
WF centre and spread 2 ( 0.020306, 0.079641, 4.717370 ) 0.49712712
WF centre and spread 3 ( -0.023510, -0.122354, 5.019279 ) 0.65407261
WF centre and spread 4 ( -0.185847, 0.044153, -5.205018 ) 0.55568435
Sum of centres and spreads ( 0.005981, -0.004517, 9.787865 ) 2.40767918
142 0.220E-01 2.4076791763 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5317716 O_TOT= 2.4076792 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2195395E-01 O_TOT= 0.2195395E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 143
WF centre and spread 1 ( 0.224531, 0.006598, -5.197837 ) 0.51835030
WF centre and spread 2 ( 0.005507, -0.103126, 4.743194 ) 0.53318281
WF centre and spread 3 ( -0.003384, 0.104067, 4.974018 ) 0.66392698
WF centre and spread 4 ( -0.232853, -0.004337, 5.265802 ) 0.66821813
Sum of centres and spreads ( -0.006200, 0.003203, 9.785178 ) 2.38367822
143 -0.240E-01 2.3836782222 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5077706 O_TOT= 2.3836782 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2400095E-01 O_TOT= -0.2400095E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 144
WF centre and spread 1 ( 0.194166, -0.007351, 5.255764 ) 0.70131674
WF centre and spread 2 ( -0.017277, -0.125035, 4.992086 ) 0.65069670
WF centre and spread 3 ( 0.025039, 0.095456, 4.734306 ) 0.51483143
WF centre and spread 4 ( -0.196217, 0.032647, -5.194968 ) 0.53681076
Sum of centres and spreads ( 0.005711, -0.004283, 9.787188 ) 2.40365563
144 0.200E-01 2.4036556304 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5277480 O_TOT= 2.4036556 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.1997741E-01 O_TOT= 0.1997741E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 145
WF centre and spread 1 ( 0.227630, 0.006317, -5.199581 ) 0.51905666
WF centre and spread 2 ( 0.003865, -0.105993, 4.746302 ) 0.53431632
WF centre and spread 3 ( -0.001909, 0.104797, 4.970848 ) 0.66350449
WF centre and spread 4 ( -0.235722, -0.002007, 5.267674 ) 0.66546061
Sum of centres and spreads ( -0.006137, 0.003114, 9.785243 ) 2.38233808
145 -0.213E-01 2.3823380766 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5064305 O_TOT= 2.3823381 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2131755E-01 O_TOT= -0.2131755E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 146
WF centre and spread 1 ( 0.192271, -0.007796, 5.254599 ) 0.70257434
WF centre and spread 2 ( -0.018772, -0.123420, 4.995923 ) 0.65213674
WF centre and spread 3 ( 0.025149, 0.092458, 4.731358 ) 0.51294620
WF centre and spread 4 ( -0.192902, 0.034458, -5.194726 ) 0.53743445
Sum of centres and spreads ( 0.005746, -0.004300, 9.787154 ) 2.40509174
146 0.228E-01 2.4050917356 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5291841 O_TOT= 2.4050917 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2275366E-01 O_TOT= 0.2275366E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 147
WF centre and spread 1 ( 0.229321, 0.007463, -5.200712 ) 0.52002206
WF centre and spread 2 ( 0.004303, -0.109578, 4.750888 ) 0.53642531
WF centre and spread 3 ( -0.002391, 0.107572, 4.966330 ) 0.66173853
WF centre and spread 4 ( -0.237307, -0.002404, 5.268843 ) 0.66380365
Sum of centres and spreads ( -0.006074, 0.003052, 9.785349 ) 2.38198954
147 -0.231E-01 2.3819895420 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5060820 O_TOT= 2.3819895 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2310219E-01 O_TOT= -0.2310219E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 148
WF centre and spread 1 ( 0.190830, -0.007072, 5.254085 ) 0.70369677
WF centre and spread 2 ( -0.018585, -0.121140, 5.001729 ) 0.65386282
WF centre and spread 3 ( 0.024263, 0.087412, 4.726345 ) 0.51007914
WF centre and spread 4 ( -0.190713, 0.036441, -5.195103 ) 0.53783972
Sum of centres and spreads ( 0.005795, -0.004359, 9.787056 ) 2.40547845
148 0.235E-01 2.4054784493 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5295709 O_TOT= 2.4054784 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2348891E-01 O_TOT= 0.2348891E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 149
WF centre and spread 1 ( 0.230224, 0.007475, -5.201259 ) 0.52021695
WF centre and spread 2 ( 0.003982, -0.114802, 4.758725 ) 0.54102254
WF centre and spread 3 ( -0.002792, 0.112899, 4.958474 ) 0.65783348
WF centre and spread 4 ( -0.237440, -0.002607, 5.269508 ) 0.66362151
Sum of centres and spreads ( -0.006027, 0.002966, 9.785448 ) 2.38269448
149 -0.228E-01 2.3826944812 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5067869 O_TOT= 2.3826945 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2278397E-01 O_TOT= -0.2278397E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 150
WF centre and spread 1 ( 0.191058, -0.006236, 5.254298 ) 0.70361210
WF centre and spread 2 ( 0.021052, 0.086047, 4.722569 ) 0.49977929
WF centre and spread 3 ( -0.023572, -0.126614, 5.013550 ) 0.65094948
WF centre and spread 4 ( -0.182591, 0.042265, -5.202337 ) 0.55587351
Sum of centres and spreads ( 0.005946, -0.004538, 9.788080 ) 2.41021439
150 0.275E-01 2.4102143938 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5343068 O_TOT= 2.4102144 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2751991E-01 O_TOT= 0.2751991E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 151
WF centre and spread 1 ( 0.227428, 0.007950, -5.199626 ) 0.52060802
WF centre and spread 2 ( 0.007056, -0.098653, 4.737389 ) 0.52878065
WF centre and spread 3 ( -0.003246, 0.098482, 4.979910 ) 0.66722986
WF centre and spread 4 ( -0.237372, -0.004606, 5.267522 ) 0.66367147
Sum of centres and spreads ( -0.006134, 0.003173, 9.785193 ) 2.38029000
151 -0.299E-01 2.3802900042 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5043824 O_TOT= 2.3802900 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2992439E-01 O_TOT= -0.2992439E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 152
WF centre and spread 1 ( 0.189821, -0.007633, 5.253634 ) 0.70438820
WF centre and spread 2 ( -0.017548, -0.129652, 4.984666 ) 0.64692407
WF centre and spread 3 ( 0.026198, 0.101807, 4.741640 ) 0.51915693
WF centre and spread 4 ( -0.192801, 0.031261, -5.192600 ) 0.53642193
Sum of centres and spreads ( 0.005669, -0.004217, 9.787340 ) 2.40689113
152 0.266E-01 2.4068911267 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5309835 O_TOT= 2.4068911 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2660112E-01 O_TOT= 0.2660112E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 153
WF centre and spread 1 ( 0.230033, 0.006199, -5.200962 ) 0.52027127
WF centre and spread 2 ( 0.001249, 0.089357, 4.984229 ) 0.67240474
WF centre and spread 3 ( 0.006934, -0.095444, 4.734876 ) 0.52931741
WF centre and spread 4 ( -0.244428, 0.002789, 5.266703 ) 0.65659125
Sum of centres and spreads ( -0.006211, 0.002901, 9.784845 ) 2.37858467
153 -0.283E-01 2.3785846680 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5026771 O_TOT= 2.3785847 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2830646E-01 O_TOT= -0.2830646E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 154
WF centre and spread 1 ( 0.188728, -0.012629, 5.250821 ) 0.70397079
WF centre and spread 2 ( -0.031686, -0.115559, 5.016380 ) 0.65970528
WF centre and spread 3 ( 0.028847, 0.077011, 4.719833 ) 0.50528611
WF centre and spread 4 ( -0.180137, 0.047000, -5.200030 ) 0.54390781
Sum of centres and spreads ( 0.005752, -0.004178, 9.787004 ) 2.41286999
154 0.343E-01 2.4128699916 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5369624 O_TOT= 2.4128700 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.3428532E-01 O_TOT= 0.3428532E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 155
WF centre and spread 1 ( 0.233725, 0.017864, -5.206146 ) 0.52513420
WF centre and spread 2 ( 0.009217, -0.126927, 4.776751 ) 0.54643030
WF centre and spread 3 ( -0.005817, 0.116463, 4.942155 ) 0.65462223
WF centre and spread 4 ( -0.242976, -0.005035, 5.273088 ) 0.65746283
Sum of centres and spreads ( -0.005851, 0.002364, 9.785848 ) 2.38364956
155 -0.292E-01 2.3836495608 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5077420 O_TOT= 2.3836496 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2922043E-01 O_TOT= -0.2922043E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 156
WF centre and spread 1 ( 0.184353, -0.003585, 5.251962 ) 0.70850660
WF centre and spread 2 ( 0.019521, 0.068060, 4.709358 ) 0.49213308
WF centre and spread 3 ( -0.021402, -0.118201, 5.031494 ) 0.65704425
WF centre and spread 4 ( -0.176467, 0.049181, -5.205172 ) 0.55576593
Sum of centres and spreads ( 0.006005, -0.004544, 9.787641 ) 2.41344986
156 0.298E-01 2.4134498591 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5375423 O_TOT= 2.4134499 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2980030E-01 O_TOT= 0.2980030E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 157
WF centre and spread 1 ( 0.226458, -0.002374, -5.198903 ) 0.51539009
WF centre and spread 2 ( -0.000083, -0.110962, 4.758107 ) 0.54725831
WF centre and spread 3 ( -0.002786, 0.120052, 4.959215 ) 0.65218480
WF centre and spread 4 ( -0.229684, -0.003382, 5.266632 ) 0.67130607
Sum of centres and spreads ( -0.006095, 0.003334, 9.785051 ) 2.38613928
157 -0.273E-01 2.3861392824 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5102317 O_TOT= 2.3861393 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2731058E-01 O_TOT= -0.2731058E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 158
WF centre and spread 1 ( 0.199082, -0.006246, 5.257507 ) 0.69760200
WF centre and spread 2 ( -0.017096, -0.115482, 5.007778 ) 0.65752295
WF centre and spread 3 ( 0.019852, 0.080562, 4.719116 ) 0.50670240
WF centre and spread 4 ( -0.195887, 0.036831, -5.197623 ) 0.53779591
Sum of centres and spreads ( 0.005951, -0.004335, 9.786777 ) 2.39962326
158 0.135E-01 2.3996232558 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5237157 O_TOT= 2.3996233 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.1348397E-01 O_TOT= 0.1348397E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 159
WF centre and spread 1 ( 0.226680, 0.006767, -5.199086 ) 0.51886396
WF centre and spread 2 ( 0.003159, -0.121517, 4.770404 ) 0.54800310
WF centre and spread 3 ( -0.002860, 0.119830, 4.946719 ) 0.65177055
WF centre and spread 4 ( -0.233091, -0.002305, 5.267520 ) 0.66804501
Sum of centres and spreads ( -0.006111, 0.002775, 9.785556 ) 2.38668262
159 -0.129E-01 2.3866826210 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5107750 O_TOT= 2.3866826 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.1294063E-01 O_TOT= -0.1294063E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 160
WF centre and spread 1 ( 0.195961, -0.005531, 5.256703 ) 0.70014623
WF centre and spread 2 ( 0.019541, 0.074517, 4.713512 ) 0.49514306
WF centre and spread 3 ( -0.023304, -0.119291, 5.023849 ) 0.65620940
WF centre and spread 4 ( -0.186178, 0.045811, -5.206357 ) 0.55548623
Sum of centres and spreads ( 0.006020, -0.004495, 9.787706 ) 2.40698492
160 0.203E-01 2.4069849197 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5310773 O_TOT= 2.4069849 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2030230E-01 O_TOT= 0.2030230E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 161
WF centre and spread 1 ( 0.223466, 0.004972, -5.197146 ) 0.51700468
WF centre and spread 2 ( 0.004107, -0.106618, 4.748350 ) 0.53723015
WF centre and spread 3 ( -0.003431, 0.108954, 4.968796 ) 0.66069081
WF centre and spread 4 ( -0.230349, -0.004088, 5.265170 ) 0.67066030
Sum of centres and spreads ( -0.006208, 0.003220, 9.785170 ) 2.38558594
161 -0.214E-01 2.3855859395 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5096784 O_TOT= 2.3855859 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2139898E-01 O_TOT= -0.2139898E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 162
WF centre and spread 1 ( 0.196736, -0.007006, 5.256982 ) 0.69943923
WF centre and spread 2 ( -0.017097, -0.121288, 4.998036 ) 0.65350677
WF centre and spread 3 ( 0.023759, 0.090005, 4.728506 ) 0.51150933
WF centre and spread 4 ( -0.197636, 0.033974, -5.196469 ) 0.53714516
Sum of centres and spreads ( 0.005762, -0.004316, 9.787055 ) 2.40160049
162 0.160E-01 2.4016004867 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5256929 O_TOT= 2.4016005 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.1601455E-01 O_TOT= 0.1601455E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 163
WF centre and spread 1 ( 0.226392, 0.006439, -5.198897 ) 0.51847616
WF centre and spread 2 ( 0.003455, -0.111868, 4.754587 ) 0.53917943
WF centre and spread 3 ( -0.002242, 0.110581, 4.962575 ) 0.65956999
WF centre and spread 4 ( -0.233759, -0.002115, 5.267076 ) 0.66741652
Sum of centres and spreads ( -0.006154, 0.003038, 9.785340 ) 2.38464209
163 -0.170E-01 2.3846420932 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5087345 O_TOT= 2.3846421 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.1695839E-01 O_TOT= -0.1695839E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 164
WF centre and spread 1 ( 0.194417, -0.007034, 5.255818 ) 0.70113639
WF centre and spread 2 ( -0.018341, -0.117979, 5.005040 ) 0.65601993
WF centre and spread 3 ( 0.023785, 0.083780, 4.723000 ) 0.50796798
WF centre and spread 4 ( -0.194057, 0.036894, -5.196885 ) 0.53795389
Sum of centres and spreads ( 0.005804, -0.004340, 9.786973 ) 2.40307818
164 0.184E-01 2.4030781824 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5271706 O_TOT= 2.4030782 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.1843609E-01 O_TOT= 0.1843609E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 165
WF centre and spread 1 ( 0.228074, 0.007414, -5.199998 ) 0.51909918
WF centre and spread 2 ( 0.003509, -0.118249, 4.764540 ) 0.54458530
WF centre and spread 3 ( -0.002906, 0.116174, 4.952705 ) 0.65511353
WF centre and spread 4 ( -0.234763, -0.002471, 5.268233 ) 0.66636640
Sum of centres and spreads ( -0.006085, 0.002868, 9.785480 ) 2.38516441
165 -0.179E-01 2.3851644131 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5092568 O_TOT= 2.3851644 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.1791377E-01 O_TOT= -0.1791377E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 166
WF centre and spread 1 ( 0.193880, -0.005898, 5.255702 ) 0.70164084
WF centre and spread 2 ( 0.020388, 0.080309, 4.717889 ) 0.49737061
WF centre and spread 3 ( -0.023455, -0.122994, 5.018839 ) 0.65362420
WF centre and spread 4 ( -0.184835, 0.044056, -5.204538 ) 0.55573501
Sum of centres and spreads ( 0.005979, -0.004527, 9.787893 ) 2.40837067
166 0.232E-01 2.4083706680 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5324631 O_TOT= 2.4083707 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2320625E-01 O_TOT= 0.2320625E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 167
WF centre and spread 1 ( 0.225233, 0.006482, -5.198214 ) 0.51858004
WF centre and spread 2 ( 0.005531, -0.102707, 4.742705 ) 0.53295352
WF centre and spread 3 ( -0.003367, 0.103807, 4.974499 ) 0.66407438
WF centre and spread 4 ( -0.233579, -0.004371, 5.266182 ) 0.66749699
Sum of centres and spreads ( -0.006182, 0.003210, 9.785172 ) 2.38310493
167 -0.253E-01 2.3831049275 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5071973 O_TOT= 2.3831049 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2526574E-01 O_TOT= -0.2526574E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 168
WF centre and spread 1 ( 0.193548, -0.007348, 5.255442 ) 0.70175935
WF centre and spread 2 ( -0.017325, -0.125514, 4.991549 ) 0.65033297
WF centre and spread 3 ( 0.025027, 0.095977, 4.734843 ) 0.51519069
WF centre and spread 4 ( -0.195535, 0.032603, -5.194635 ) 0.53679357
Sum of centres and spreads ( 0.005715, -0.004282, 9.787198 ) 2.40407658
168 0.210E-01 2.4040765821 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5281690 O_TOT= 2.4040766 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2097165E-01 O_TOT= 0.2097165E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 169
WF centre and spread 1 ( 0.228064, 0.006336, -5.199831 ) 0.51928640
WF centre and spread 2 ( 0.003956, -0.105450, 4.745558 ) 0.53382940
WF centre and spread 3 ( -0.001894, 0.104253, 4.971585 ) 0.66384544
WF centre and spread 4 ( -0.236251, -0.002020, 5.267929 ) 0.66492227
Sum of centres and spreads ( -0.006125, 0.003119, 9.785241 ) 2.38188351
169 -0.222E-01 2.3818835085 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5059759 O_TOT= 2.3818835 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2219307E-01 O_TOT= -0.2219307E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 170
WF centre and spread 1 ( 0.191762, -0.007833, 5.254336 ) 0.70292797
WF centre and spread 2 ( -0.018825, -0.123998, 4.995098 ) 0.65170349
WF centre and spread 3 ( 0.025237, 0.093234, 4.732154 ) 0.51343791
WF centre and spread 4 ( -0.192431, 0.034301, -5.194418 ) 0.53739769
Sum of centres and spreads ( 0.005744, -0.004296, 9.787170 ) 2.40546706
170 0.236E-01 2.4054670635 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5295595 O_TOT= 2.4054671 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2358355E-01 O_TOT= 0.2358355E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 171
WF centre and spread 1 ( 0.229636, 0.007472, -5.200898 ) 0.52020617
WF centre and spread 2 ( 0.004396, -0.108765, 4.749726 ) 0.53570937
WF centre and spread 3 ( -0.002351, 0.106761, 4.967488 ) 0.66228638
WF centre and spread 4 ( -0.237746, -0.002404, 5.269025 ) 0.66335065
Sum of centres and spreads ( -0.006066, 0.003062, 9.785340 ) 2.38155257
171 -0.239E-01 2.3815525723 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5056450 O_TOT= 2.3815526 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2391449E-01 O_TOT= -0.2391449E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 172
WF centre and spread 1 ( 0.190363, -0.007159, 5.253841 ) 0.70401185
WF centre and spread 2 ( -0.018651, -0.121947, 5.000486 ) 0.65328419
WF centre and spread 3 ( 0.024436, 0.088616, 4.727498 ) 0.51077813
WF centre and spread 4 ( -0.190359, 0.036135, -5.194742 ) 0.53777712
Sum of centres and spreads ( 0.005788, -0.004356, 9.787082 ) 2.40585129
172 0.243E-01 2.4058512933 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5299437 O_TOT= 2.4058513 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2429872E-01 O_TOT= 0.2429872E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 173
WF centre and spread 1 ( 0.230497, 0.007494, -5.201423 ) 0.52040388
WF centre and spread 2 ( 0.004109, -0.113607, 4.756829 ) 0.53987410
WF centre and spread 3 ( -0.002728, 0.111714, 4.960365 ) 0.65875171
WF centre and spread 4 ( -0.237899, -0.002610, 5.269661 ) 0.66314905
Sum of centres and spreads ( -0.006021, 0.002992, 9.785432 ) 2.38217874
173 -0.237E-01 2.3821787388 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5062712 O_TOT= 2.3821787 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2367255E-01 O_TOT= -0.2367255E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 174
WF centre and spread 1 ( 0.190523, -0.006384, 5.254025 ) 0.70397345
WF centre and spread 2 ( -0.018355, -0.117781, 5.008247 ) 0.65621577
WF centre and spread 3 ( 0.023011, 0.081208, 4.720642 ) 0.50678961
WF centre and spread 4 ( -0.189320, 0.038571, -5.195993 ) 0.53824751
Sum of centres and spreads ( 0.005858, -0.004387, 9.786922 ) 2.40522633
174 0.230E-01 2.4052263347 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5293187 O_TOT= 2.4052263 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2304760E-01 O_TOT= 0.2304760E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 175
WF centre and spread 1 ( 0.230571, 0.007391, -5.201465 ) 0.52012146
WF centre and spread 2 ( 0.003502, -0.120770, 4.768938 ) 0.54704128
WF centre and spread 3 ( -0.003183, 0.118840, 4.948256 ) 0.65271480
WF centre and spread 4 ( -0.236886, -0.002667, 5.269826 ) 0.66415639
Sum of centres and spreads ( -0.005996, 0.002795, 9.785555 ) 2.38403393
175 -0.212E-01 2.3840339335 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5081263 O_TOT= 2.3840339 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2119240E-01 O_TOT= -0.2119240E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 176
WF centre and spread 1 ( 0.192128, -0.005338, 5.254848 ) 0.70291321
WF centre and spread 2 ( 0.019353, 0.075843, 4.714356 ) 0.49555182
WF centre and spread 3 ( -0.023205, -0.120873, 5.023342 ) 0.65516473
WF centre and spread 4 ( -0.182238, 0.045841, -5.204783 ) 0.55564657
Sum of centres and spreads ( 0.006038, -0.004527, 9.787763 ) 2.40927633
176 0.252E-01 2.4092763258 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5333687 O_TOT= 2.4092763 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2524239E-01 O_TOT= 0.2524239E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 177
WF centre and spread 1 ( 0.226013, 0.004346, -5.198500 ) 0.51779941
WF centre and spread 2 ( 0.004045, -0.105954, 4.747628 ) 0.53707617
WF centre and spread 3 ( -0.003406, 0.109080, 4.969469 ) 0.66057325
WF centre and spread 4 ( -0.232795, -0.004218, 5.266565 ) 0.66825743
Sum of centres and spreads ( -0.006143, 0.003254, 9.785163 ) 2.38370625
177 -0.256E-01 2.3837062460 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5077987 O_TOT= 2.3837062 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2557008E-01 O_TOT= -0.2557008E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 178
WF centre and spread 1 ( 0.194778, -0.006892, 5.255943 ) 0.70086935
WF centre and spread 2 ( -0.017253, -0.122360, 4.997587 ) 0.65277094
WF centre and spread 3 ( 0.023441, 0.090693, 4.729061 ) 0.51202333
WF centre and spread 4 ( -0.195175, 0.034227, -5.195527 ) 0.53719555
Sum of centres and spreads ( 0.005791, -0.004331, 9.787065 ) 2.40285917
178 0.192E-01 2.4028591703 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5269516 O_TOT= 2.4028592 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.1915292E-01 O_TOT= 0.1915292E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 179
WF centre and spread 1 ( 0.227878, 0.006537, -5.199748 ) 0.51923993
WF centre and spread 2 ( 0.003708, -0.111297, 4.753623 ) 0.53843631
WF centre and spread 3 ( -0.002281, 0.110039, 4.963506 ) 0.65996564
WF centre and spread 4 ( -0.235416, -0.002228, 5.267975 ) 0.66574178
Sum of centres and spreads ( -0.006111, 0.003051, 9.785356 ) 2.38338366
179 -0.195E-01 2.3833836578 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5074761 O_TOT= 2.3833837 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.1947551E-01 O_TOT= -0.1947551E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 180
WF centre and spread 1 ( 0.192897, -0.006986, 5.255062 ) 0.70223118
WF centre and spread 2 ( -0.018465, -0.119005, 5.004380 ) 0.65534565
WF centre and spread 3 ( 0.023772, 0.084664, 4.723757 ) 0.50851142
WF centre and spread 4 ( -0.192391, 0.036973, -5.196207 ) 0.53798066
Sum of centres and spreads ( 0.005813, -0.004353, 9.786992 ) 2.40406892
180 0.207E-01 2.4040689177 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5281613 O_TOT= 2.4040689 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2068526E-01 O_TOT= 0.2068526E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 181
WF centre and spread 1 ( 0.229078, 0.007464, -5.200584 ) 0.51961052
WF centre and spread 2 ( 0.003689, -0.117472, 4.763145 ) 0.54367718
WF centre and spread 3 ( -0.002912, 0.115455, 4.954078 ) 0.65573754
WF centre and spread 4 ( -0.235911, -0.002553, 5.268842 ) 0.66519371
Sum of centres and spreads ( -0.006056, 0.002894, 9.785481 ) 2.38421895
181 -0.198E-01 2.3842189456 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5083114 O_TOT= 2.3842189 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.1984997E-01 O_TOT= -0.1984997E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 182
WF centre and spread 1 ( 0.192741, -0.005935, 5.255140 ) 0.70245132
WF centre and spread 2 ( 0.020480, 0.081639, 4.718916 ) 0.49789235
WF centre and spread 3 ( -0.023467, -0.123945, 5.017738 ) 0.65294406
WF centre and spread 4 ( -0.183778, 0.043707, -5.203855 ) 0.55579216
Sum of centres and spreads ( 0.005976, -0.004535, 9.787938 ) 2.40907989
182 0.249E-01 2.4090798919 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5331723 O_TOT= 2.4090799 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2486095E-01 O_TOT= 0.2486095E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 183
WF centre and spread 1 ( 0.226083, 0.006697, -5.198709 ) 0.51910480
WF centre and spread 2 ( 0.005831, -0.101829, 4.741535 ) 0.53209222
WF centre and spread 3 ( -0.003349, 0.102789, 4.975674 ) 0.66469519
WF centre and spread 4 ( -0.234726, -0.004448, 5.266675 ) 0.66634910
Sum of centres and spreads ( -0.006162, 0.003209, 9.785175 ) 2.38224132
183 -0.268E-01 2.3822413193 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5063337 O_TOT= 2.3822413 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2683857E-01 O_TOT= -0.2683857E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 184
WF centre and spread 1 ( 0.192483, -0.007382, 5.254917 ) 0.70252076
WF centre and spread 2 ( -0.017393, -0.126506, 4.990170 ) 0.64955542
WF centre and spread 3 ( 0.025211, 0.097225, 4.736221 ) 0.51602627
WF centre and spread 4 ( -0.194590, 0.032388, -5.194080 ) 0.53673247
Sum of centres and spreads ( 0.005711, -0.004274, 9.787228 ) 2.40483492
184 0.226E-01 2.4048349163 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5289273 O_TOT= 2.4048349 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2259360E-01 O_TOT= 0.2259360E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 185
WF centre and spread 1 ( 0.228696, 0.006331, -5.200194 ) 0.51960698
WF centre and spread 2 ( 0.004099, -0.104073, 4.743749 ) 0.53271849
WF centre and spread 3 ( -0.001832, 0.102881, 4.973385 ) 0.66468535
WF centre and spread 4 ( -0.237073, -0.002011, 5.268285 ) 0.66408366
Sum of centres and spreads ( -0.006110, 0.003128, 9.785225 ) 2.38109448
185 -0.237E-01 2.3810944812 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5051869 O_TOT= 2.3810945 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2374044E-01 O_TOT= -0.2374044E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 186
WF centre and spread 1 ( 0.190938, -0.007969, 5.253891 ) 0.70348583
WF centre and spread 2 ( -0.018928, -0.125276, 4.992925 ) 0.65071505
WF centre and spread 3 ( 0.025501, 0.095170, 4.734198 ) 0.51466675
WF centre and spread 4 ( -0.191777, 0.033795, -5.193805 ) 0.53727434
Sum of centres and spreads ( 0.005734, -0.004280, 9.787211 ) 2.40614196
186 0.250E-01 2.4061419587 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5302344 O_TOT= 2.4061420 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2504748E-01 O_TOT= 0.2504748E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 187
WF centre and spread 1 ( 0.230128, 0.007468, -5.201187 ) 0.52051933
WF centre and spread 2 ( 0.004588, -0.106682, 4.746853 ) 0.53396863
WF centre and spread 3 ( -0.002230, 0.104663, 4.970354 ) 0.66365168
WF centre and spread 4 ( -0.238541, -0.002366, 5.269291 ) 0.66253246
Sum of centres and spreads ( -0.006056, 0.003083, 9.785311 ) 2.38067210
187 -0.255E-01 2.3806721005 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5047645 O_TOT= 2.3806721 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2546986E-01 O_TOT= -0.2546986E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 188
WF centre and spread 1 ( 0.189488, -0.007410, 5.253365 ) 0.70458652
WF centre and spread 2 ( -0.018801, -0.123854, 4.997203 ) 0.65186920
WF centre and spread 3 ( 0.024912, 0.091651, 4.730518 ) 0.51257850
WF centre and spread 4 ( -0.189833, 0.035276, -5.193940 ) 0.53759143
Sum of centres and spreads ( 0.005767, -0.004337, 9.787146 ) 2.40662565
188 0.260E-01 2.4066256507 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5307181 O_TOT= 2.4066257 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2595355E-01 O_TOT= 0.2595355E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 189
WF centre and spread 1 ( 0.230983, 0.007517, -5.201714 ) 0.52077104
WF centre and spread 2 ( 0.004397, -0.110488, 4.752129 ) 0.53704683
WF centre and spread 3 ( -0.002543, 0.108594, 4.965058 ) 0.66102990
WF centre and spread 4 ( -0.238851, -0.002577, 5.269913 ) 0.66216843
Sum of centres and spreads ( -0.006014, 0.003045, 9.785386 ) 2.38101620
189 -0.256E-01 2.3810162016 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5051086 O_TOT= 2.3810162 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2560945E-01 O_TOT= -0.2560945E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 190
WF centre and spread 1 ( 0.189383, -0.006785, 5.253423 ) 0.70472536
WF centre and spread 2 ( -0.018596, -0.120834, 5.003469 ) 0.65411615
WF centre and spread 3 ( 0.023785, 0.086003, 4.724943 ) 0.50937555
WF centre and spread 4 ( -0.188749, 0.037234, -5.194811 ) 0.53800397
Sum of centres and spreads ( 0.005822, -0.004382, 9.787024 ) 2.40622103
190 0.252E-01 2.4062210268 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5303134 O_TOT= 2.4062210 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2520483E-01 O_TOT= 0.2520483E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 191
WF centre and spread 1 ( 0.231198, 0.007510, -5.201850 ) 0.52065968
WF centre and spread 2 ( 0.003986, -0.116277, 4.761047 ) 0.54229926
WF centre and spread 3 ( -0.002942, 0.114414, 4.956130 ) 0.65661765
WF centre and spread 4 ( -0.238229, -0.002714, 5.270162 ) 0.66277716
Sum of centres and spreads ( -0.005988, 0.002934, 9.785489 ) 2.38235375
191 -0.239E-01 2.3823537517 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5064462 O_TOT= 2.3823538 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2386728E-01 O_TOT= -0.2386728E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 192
WF centre and spread 1 ( 0.190397, -0.005941, 5.254004 ) 0.70409194
WF centre and spread 2 ( 0.020525, 0.083624, 4.720458 ) 0.49868173
WF centre and spread 3 ( -0.023457, -0.125466, 5.016146 ) 0.65184287
WF centre and spread 4 ( -0.181491, 0.043234, -5.202598 ) 0.55588120
Sum of centres and spreads ( 0.005975, -0.004548, 9.788010 ) 2.41049774
192 0.281E-01 2.4104977370 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5345902 O_TOT= 2.4104977 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2814399E-01 O_TOT= 0.2814399E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 193
WF centre and spread 1 ( 0.227749, 0.006905, -5.199681 ) 0.52004078
WF centre and spread 2 ( 0.006251, -0.100542, 4.739884 ) 0.53090109
WF centre and spread 3 ( -0.003325, 0.101427, 4.977322 ) 0.66549613
WF centre and spread 4 ( -0.236792, -0.004579, 5.267656 ) 0.66424691
Sum of centres and spreads ( -0.006117, 0.003211, 9.785182 ) 2.38068490
193 -0.298E-01 2.3806849017 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5047773 O_TOT= 2.3806849 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2981284E-01 O_TOT= -0.2981284E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 194
WF centre and spread 1 ( 0.190561, -0.007388, 5.253976 ) 0.70387674
WF centre and spread 2 ( -0.017507, -0.128018, 4.988231 ) 0.64834987
WF centre and spread 3 ( 0.025384, 0.098983, 4.738186 ) 0.51725446
WF centre and spread 4 ( -0.192729, 0.032159, -5.193124 ) 0.53666320
Sum of centres and spreads ( 0.005709, -0.004264, 9.787270 ) 2.40614428
194 0.255E-01 2.4061442759 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5302367 O_TOT= 2.4061443 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2545937E-01 O_TOT= 0.2545937E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 195
WF centre and spread 1 ( 0.229867, 0.006348, -5.200882 ) 0.52022323
WF centre and spread 2 ( 0.004345, -0.102123, 4.741249 ) 0.53113803
WF centre and spread 3 ( -0.001758, 0.100927, 4.975868 ) 0.66583402
WF centre and spread 4 ( -0.238531, -0.002016, 5.268972 ) 0.66257613
Sum of centres and spreads ( -0.006077, 0.003136, 9.785208 ) 2.37977141
195 -0.264E-01 2.3797714128 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5038638 O_TOT= 2.3797714 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2637286E-01 O_TOT= -0.2637286E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 196
WF centre and spread 1 ( 0.189485, -0.008125, 5.253130 ) 0.70446829
WF centre and spread 2 ( -0.019078, -0.127118, 4.989838 ) 0.64924307
WF centre and spread 3 ( 0.025830, 0.097859, 4.737137 ) 0.51644727
WF centre and spread 4 ( -0.190515, 0.033130, -5.192837 ) 0.53710469
Sum of centres and spreads ( 0.005721, -0.004253, 9.787267 ) 2.40726333
196 0.275E-01 2.4072633286 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5313557 O_TOT= 2.4072633 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2749192E-01 O_TOT= 0.2749192E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 197
WF centre and spread 1 ( 0.230994, 0.007466, -5.201705 ) 0.52105735
WF centre and spread 2 ( 0.004875, -0.103717, 4.742958 ) 0.53158270
WF centre and spread 3 ( -0.002063, 0.101657, 4.974241 ) 0.66548817
WF centre and spread 4 ( -0.239840, -0.002305, 5.269781 ) 0.66117982
Sum of centres and spreads ( -0.006034, 0.003101, 9.785275 ) 2.37930804
197 -0.280E-01 2.3793080388 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5034005 O_TOT= 2.3793080 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2795529E-01 O_TOT= -0.2795529E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 198
WF centre and spread 1 ( 0.188092, -0.007741, 5.252609 ) 0.70549808
WF centre and spread 2 ( -0.019003, -0.126480, 4.992451 ) 0.64981690
WF centre and spread 3 ( 0.025548, 0.095843, 4.734935 ) 0.51520594
WF centre and spread 4 ( -0.188898, 0.034080, -5.192759 ) 0.53731267
Sum of centres and spreads ( 0.005738, -0.004298, 9.787236 ) 2.40783359
198 0.285E-01 2.4078335877 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5319260 O_TOT= 2.4078336 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2852555E-01 O_TOT= 0.2852555E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 199
WF centre and spread 1 ( 0.231755, 0.007517, -5.202180 ) 0.52133003
WF centre and spread 2 ( 0.004792, -0.105982, 4.745863 ) 0.53326450
WF centre and spread 3 ( -0.002267, 0.104039, 4.971317 ) 0.66403923
WF centre and spread 4 ( -0.240280, -0.002481, 5.270321 ) 0.66068313
Sum of centres and spreads ( -0.006000, 0.003093, 9.785322 ) 2.37931689
199 -0.285E-01 2.3793168866 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5034093 O_TOT= 2.3793169 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= -0.2851670E-01 O_TOT= -0.2851670E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 200
WF centre and spread 1 ( 0.187730, -0.007343, 5.252525 ) 0.70579138
WF centre and spread 2 ( -0.018904, -0.124910, 4.996339 ) 0.65109554
WF centre and spread 3 ( 0.024850, 0.092612, 4.731444 ) 0.51324244
WF centre and spread 4 ( -0.187904, 0.035298, -5.193141 ) 0.53759415
Sum of centres and spreads ( 0.005772, -0.004343, 9.787166 ) 2.40772351
200 0.284E-01 2.4077235056 0.04 <-- CONV
O_D= 0.0000000 O_OD= 0.5318159 O_TOT= 2.4077235 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.2840662E-01 O_TOT= 0.2840662E-01 <-- DLTA
------------------------------------------------------------------------------
Writing checkpoint file h2o.chk... done
Final State
WF centre and spread 1 ( 0.187730, -0.007343, 5.252525 ) 0.70579138
WF centre and spread 2 ( -0.018904, -0.124910, 4.996339 ) 0.65109554
WF centre and spread 3 ( 0.024850, 0.092612, 4.731444 ) 0.51324244
WF centre and spread 4 ( -0.187904, 0.035298, -5.193141 ) 0.53759415
Sum of centres and spreads ( 0.005772, -0.004343, 9.787166 ) 2.40772351
Spreads (Ang^2) Omega I = 1.875907586
================ Omega D = 0.000000000
Omega OD = 0.531815920
Final Spread (Ang^2) Omega Total = 2.407723506
------------------------------------------------------------------------------
Time for wannierise 0.016 (sec)
Writing checkpoint file h2o.chk... done
Total Execution Time 0.040 (sec)
*===========================================================================*
| TIMING INFORMATION |
*===========================================================================*
| Tag Ncalls Time (s)|
|---------------------------------------------------------------------------|
|kmesh: get : 1 0.024|
|overlap: read : 1 0.000|
|wann: main_gamma : 1 0.016|
*---------------------------------------------------------------------------*
All done: wannier90 exiting
-------------- next part --------------
Program PWSCF v.5.0 starts on 17Jul2012 at 14:48:31
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote.php
Parallel version (MPI), running on 1 processors
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Waiting for input...
Reading input from standard input
Presently no symmetry can be used with electric field
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 22365 8961 2233 2513893 635755 79501
bravais-lattice index = 0
lattice parameter (alat) = 20.0311 a.u.
unit-cell volume = 8037.3745 (a.u.)^3
number of atoms/cell = 3
number of atomic types = 2
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 70.0000 Ry
charge density cutoff = 700.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA LYP B88 BLYP ( 1 3 1 3 0)
EXX-fraction = 0.00
nstep = 500
celldm(1)= 0.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for H read from file:
/home/pedro/Documentos/espresso-5.0/pseudo/H.blyp-van_ak.UPF
MD5 check sum: 43b56d53567289e609a4f62df139f449
Pseudo is Ultrasoft, Zval = 1.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 615 points, 1 beta functions with:
l(1) = 0
Q(r) pseudized with 8 coefficients, rinner = 0.800
PseudoPot. # 2 for O read from file:
/home/pedro/Documentos/espresso-5.0/pseudo/O.blyp-van_ak.UPF
MD5 check sum: 183ffcd2817aedfb9c735dec17c858da
Pseudo is Ultrasoft, Zval = 6.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 737 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800
atomic species valence mass pseudopotential
H 1.00 1.00790 H ( 1.00)
O 6.00 15.99940 O ( 1.00)
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 O tau( 1) = ( 0.0000000 0.0000000 0.4716981 )
2 H tau( 2) = ( 0.0726415 0.0000000 0.5301887 )
3 H tau( 3) = ( -0.0726415 0.0000000 0.5301887 )
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 2513893 G-vectors FFT dimensions: ( 180, 180, 180)
Smooth grid: 635755 G-vectors FFT dimensions: ( 108, 108, 108)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 4.85 Mb ( 79501, 4)
NL pseudopotentials 12.13 Mb ( 79501, 10)
Each V/rho on FFT grid 88.99 Mb (5832000)
Each G-vector array 19.18 Mb (2513893)
G-vector shells 0.05 Mb ( 5932)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 19.41 Mb ( 79501, 16)
Each subspace H/S matrix 0.00 Mb ( 16, 16)
Each <psi_i|beta_j> matrix 0.00 Mb ( 10, 4)
Arrays for rho mixing 711.91 Mb (5832000, 8)
Initial potential from superposition of free atoms
Check: negative starting charge= -0.000369
starting charge 7.99998, renormalised to 8.00000
negative rho (up, down): 0.369E-03 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 8.8302 Ry au, 22.4441 Debye
Dipole field 0.0138 Ry au
Potential amp. -0.4978 Ry
Total length 18.0280 bohr
Starting wfc are 6 randomized atomic wfcs
total cpu time spent up to now is 13.3 secs
per-process dynamical memory: 812.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
negative rho (up, down): 0.151E-02 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 2.8817 Ry au, 7.3245 Debye
Dipole field 0.0045 Ry au
Potential amp. -0.1624 Ry
Total length 18.0280 bohr
total cpu time spent up to now is 29.0 secs
total energy = -34.02032412 Ry
Harris-Foulkes estimate = -34.76199515 Ry
estimated scf accuracy < 0.81390156 Ry
iteration # 2 ecut= 70.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.0
negative rho (up, down): 0.182E-02 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 5.1065 Ry au, 12.9794 Debye
Dipole field 0.0080 Ry au
Potential amp. -0.2879 Ry
Total length 18.0280 bohr
total cpu time spent up to now is 45.3 secs
total energy = -34.13061456 Ry
Harris-Foulkes estimate = -34.65115679 Ry
estimated scf accuracy < 1.21271236 Ry
iteration # 3 ecut= 70.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.0
negative rho (up, down): 0.310E-02 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 3.9391 Ry au, 10.0122 Debye
Dipole field 0.0062 Ry au
Potential amp. -0.2221 Ry
Total length 18.0280 bohr
total cpu time spent up to now is 61.6 secs
total energy = -34.38535910 Ry
Harris-Foulkes estimate = -34.41312107 Ry
estimated scf accuracy < 0.01708482 Ry
iteration # 4 ecut= 70.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.14E-04, avg # of iterations = 2.0
negative rho (up, down): 0.274E-02 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 4.2330 Ry au, 10.7593 Debye
Dipole field 0.0066 Ry au
Potential amp. -0.2386 Ry
Total length 18.0280 bohr
total cpu time spent up to now is 77.5 secs
total energy = -34.38938150 Ry
Harris-Foulkes estimate = -34.38670807 Ry
estimated scf accuracy < 0.00311894 Ry
iteration # 5 ecut= 70.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.90E-05, avg # of iterations = 2.0
negative rho (up, down): 0.280E-02 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 4.2550 Ry au, 10.8152 Debye
Dipole field 0.0067 Ry au
Potential amp. -0.2399 Ry
Total length 18.0280 bohr
total cpu time spent up to now is 93.3 secs
total energy = -34.38981876 Ry
Harris-Foulkes estimate = -34.38959350 Ry
estimated scf accuracy < 0.00006126 Ry
iteration # 6 ecut= 70.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.66E-07, avg # of iterations = 3.0
negative rho (up, down): 0.284E-02 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 4.2431 Ry au, 10.7850 Debye
Dipole field 0.0066 Ry au
Potential amp. -0.2392 Ry
Total length 18.0280 bohr
total cpu time spent up to now is 109.7 secs
total energy = -34.38980210 Ry
Harris-Foulkes estimate = -34.39000240 Ry
estimated scf accuracy < 0.00000833 Ry
iteration # 7 ecut= 70.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-07, avg # of iterations = 3.0
negative rho (up, down): 0.285E-02 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 4.2458 Ry au, 10.7916 Debye
Dipole field 0.0066 Ry au
Potential amp. -0.2393 Ry
Total length 18.0280 bohr
total cpu time spent up to now is 124.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 79501 PWs) bands (ev):
-25.6283 -13.3674 -9.7331 -8.0046
! total energy = -34.38979397 Ry
Harris-Foulkes estimate = -34.38976959 Ry
estimated scf accuracy < 0.00000040 Ry
The total energy is the sum of the following terms:
one-electron contribution = -64.26685910 Ry
hartree contribution = 33.74722051 Ry
xc contribution = -8.39355219 Ry
ewald contribution = 4.49521263 Ry
electric field correction = 0.02818418 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (Ry/au):
atom 1 type 2 force = -0.00000088 -0.00000049 -0.03309332
atom 2 type 1 force = -0.02183373 0.00000019 0.01654669
atom 3 type 1 force = 0.02183461 0.00000030 0.01654663
Total force = 0.050953 Total SCF correction = 0.000318
BFGS Geometry Optimization
number of scf cycles = 1
number of bfgs steps = 0
energy new = -34.3897939700 Ry
new trust radius = 0.0330933244 bohr
new conv_thr = 0.0000010000 Ry
ATOMIC_POSITIONS (angstrom)
O -0.000000467 -0.000000260 4.982487767
H 0.758446090 0.000000102 5.628756133
H -0.758445623 0.000000158 5.628756100
Writing output data file h2o.save
Check: negative starting charge= -0.000369
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.000371
negative rho (up, down): 0.297E-02 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 3.7271 Ry au, 9.4735 Debye
Dipole field 0.0058 Ry au
Potential amp. -0.2101 Ry
Total length 18.0280 bohr
total cpu time spent up to now is 143.2 secs
per-process dynamical memory: 778.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
negative rho (up, down): 0.280E-02 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 3.8134 Ry au, 9.6926 Debye
Dipole field 0.0060 Ry au
Potential amp. -0.2150 Ry
Total length 18.0280 bohr
total cpu time spent up to now is 160.4 secs
total energy = -34.39518764 Ry
Harris-Foulkes estimate = -34.39424232 Ry
estimated scf accuracy < 0.00076470 Ry
iteration # 2 ecut= 70.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.56E-06, avg # of iterations = 3.0
negative rho (up, down): 0.290E-02 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 3.7454 Ry au, 9.5199 Debye
Dipole field 0.0059 Ry au
Potential amp. -0.2111 Ry
Total length 18.0280 bohr
total cpu time spent up to now is 176.6 secs
total energy = -34.39527156 Ry
Harris-Foulkes estimate = -34.39663002 Ry
estimated scf accuracy < 0.00109184 Ry
iteration # 3 ecut= 70.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.56E-06, avg # of iterations = 3.0
negative rho (up, down): 0.287E-02 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 3.7508 Ry au, 9.5336 Debye
Dipole field 0.0059 Ry au
Potential amp. -0.2114 Ry
Total length 18.0280 bohr
total cpu time spent up to now is 192.7 secs
total energy = -34.39551692 Ry
Harris-Foulkes estimate = -34.39542025 Ry
estimated scf accuracy < 0.00000442 Ry
iteration # 4 ecut= 70.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.53E-08, avg # of iterations = 2.0
negative rho (up, down): 0.287E-02 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 3.7530 Ry au, 9.5391 Debye
Dipole field 0.0059 Ry au
Potential amp. -0.2116 Ry
Total length 18.0280 bohr
total cpu time spent up to now is 207.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 79501 PWs) bands (ev):
-25.5132 -13.0497 -9.8048 -7.9061
! total energy = -34.39552198 Ry
Harris-Foulkes estimate = -34.39549209 Ry
estimated scf accuracy < 0.00000024 Ry
The total energy is the sum of the following terms:
one-electron contribution = -64.08455157 Ry
hartree contribution = 33.63806500 Ry
xc contribution = -8.37559821 Ry
ewald contribution = 4.40454117 Ry
electric field correction = 0.02202164 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au):
atom 1 type 2 force = 0.00000161 0.00000027 0.00698959
atom 2 type 1 force = -0.02147803 -0.00000013 -0.00349534
atom 3 type 1 force = 0.02147642 -0.00000014 -0.00349424
Total force = 0.031557 Total SCF correction = 0.000233
number of scf cycles = 2
number of bfgs steps = 1
energy old = -34.3897939700 Ry
energy new = -34.3955219761 Ry
CASE: energy _new < energy _old
new trust radius = 0.0402214676 bohr
new conv_thr = 0.0000005728 Ry
ATOMIC_POSITIONS (angstrom)
O 0.000000374 -0.000000217 4.977537932
H 0.737306143 0.000000069 5.631230683
H -0.737306517 0.000000149 5.631231385
Writing output data file h2o.save
Check: negative starting charge= -0.000371
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.000371
negative rho (up, down): 0.298E-02 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 3.6111 Ry au, 9.1784 Debye
Dipole field 0.0056 Ry au
Potential amp. -0.2036 Ry
Total length 18.0280 bohr
total cpu time spent up to now is 226.1 secs
per-process dynamical memory: 778.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
negative rho (up, down): 0.286E-02 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 3.5553 Ry au, 9.0366 Debye
Dipole field 0.0056 Ry au
Potential amp. -0.2004 Ry
Total length 18.0280 bohr
total cpu time spent up to now is 242.9 secs
total energy = -34.39731442 Ry
Harris-Foulkes estimate = -34.39781705 Ry
estimated scf accuracy < 0.00015211 Ry
iteration # 2 ecut= 70.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.90E-06, avg # of iterations = 3.0
negative rho (up, down): 0.283E-02 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 3.5780 Ry au, 9.0945 Debye
Dipole field 0.0056 Ry au
Potential amp. -0.2017 Ry
Total length 18.0280 bohr
total cpu time spent up to now is 259.0 secs
total energy = -34.39736458 Ry
Harris-Foulkes estimate = -34.39712242 Ry
estimated scf accuracy < 0.00009364 Ry
iteration # 3 ecut= 70.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.17E-06, avg # of iterations = 2.0
negative rho (up, down): 0.282E-02 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 3.5708 Ry au, 9.0761 Debye
Dipole field 0.0056 Ry au
Potential amp. -0.2013 Ry
Total length 18.0280 bohr
total cpu time spent up to now is 275.1 secs
total energy = -34.39740813 Ry
Harris-Foulkes estimate = -34.39747192 Ry
estimated scf accuracy < 0.00000791 Ry
iteration # 4 ecut= 70.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.88E-08, avg # of iterations = 2.0
negative rho (up, down): 0.282E-02 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 3.5694 Ry au, 9.0725 Debye
Dipole field 0.0056 Ry au
Potential amp. -0.2012 Ry
Total length 18.0280 bohr
total cpu time spent up to now is 290.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 79501 PWs) bands (ev):
-25.6520 -13.0047 -9.9158 -7.9089
! total energy = -34.39740769 Ry
Harris-Foulkes estimate = -34.39742529 Ry
estimated scf accuracy < 0.00000012 Ry
The total energy is the sum of the following terms:
one-electron contribution = -64.34001986 Ry
hartree contribution = 33.74882968 Ry
xc contribution = -8.39332077 Ry
ewald contribution = 4.56718349 Ry
electric field correction = 0.01991977 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au):
atom 1 type 2 force = -0.00000190 -0.00000009 -0.00344531
atom 2 type 1 force = 0.00148382 0.00000005 0.00172340
atom 3 type 1 force = -0.00148193 0.00000004 0.00172191
Total force = 0.004712 Total SCF correction = 0.000775
SCF correction compared to forces is large: reduce conv_thr to get better values
number of scf cycles = 3
number of bfgs steps = 2
energy old = -34.3955219761 Ry
energy new = -34.3974076900 Ry
CASE: energy _new < energy _old
new trust radius = 0.0017593316 bohr
new conv_thr = 0.0000001813 Ry
ATOMIC_POSITIONS (angstrom)
O -0.000000523 -0.000000245 4.976606934
H 0.737797479 0.000000087 5.631696544
H -0.737796956 0.000000157 5.631696522
Writing output data file h2o.save
Check: negative starting charge= -0.000371
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.000371
negative rho (up, down): 0.282E-02 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 3.5429 Ry au, 9.0052 Debye
Dipole field 0.0055 Ry au
Potential amp. -0.1997 Ry
Total length 18.0280 bohr
total cpu time spent up to now is 308.8 secs
per-process dynamical memory: 778.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
negative rho (up, down): 0.282E-02 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 3.5554 Ry au, 9.0370 Debye
Dipole field 0.0056 Ry au
Potential amp. -0.2004 Ry
Total length 18.0280 bohr
total cpu time spent up to now is 325.4 secs
total energy = -34.39760615 Ry
Harris-Foulkes estimate = -34.39747335 Ry
estimated scf accuracy < 0.00000850 Ry
iteration # 2 ecut= 70.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.06E-07, avg # of iterations = 3.0
negative rho (up, down): 0.283E-02 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 3.5483 Ry au, 9.0188 Debye
Dipole field 0.0055 Ry au
Potential amp. -0.2000 Ry
Total length 18.0280 bohr
total cpu time spent up to now is 342.1 secs
total energy = -34.39760419 Ry
Harris-Foulkes estimate = -34.39769221 Ry
estimated scf accuracy < 0.00001073 Ry
iteration # 3 ecut= 70.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.06E-07, avg # of iterations = 3.0
negative rho (up, down): 0.283E-02 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 3.5500 Ry au, 9.0231 Debye
Dipole field 0.0056 Ry au
Potential amp. -0.2001 Ry
Total length 18.0280 bohr
total cpu time spent up to now is 357.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 79501 PWs) bands (ev):
-25.6341 -12.9845 -9.9130 -7.9010
! total energy = -34.39760639 Ry
Harris-Foulkes estimate = -34.39758740 Ry
estimated scf accuracy < 0.00000007 Ry
The total energy is the sum of the following terms:
one-electron contribution = -64.30792023 Ry
hartree contribution = 33.73117525 Ry
xc contribution = -8.39042919 Ry
ewald contribution = 4.54986409 Ry
electric field correction = 0.01970368 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 2 force = 0.00000166 -0.00000012 0.00010971
atom 2 type 1 force = 0.00007821 0.00000007 -0.00005554
atom 3 type 1 force = -0.00007987 0.00000005 -0.00005417
Total force = 0.000175 Total SCF correction = 0.000141
SCF correction compared to forces is large: reduce conv_thr to get better values
number of scf cycles = 4
number of bfgs steps = 3
energy old = -34.3974076900 Ry
energy new = -34.3976063947 Ry
CASE: energy _new < energy _old
new trust radius = 0.0002382726 bohr
new conv_thr = 0.0000000100 Ry
ATOMIC_POSITIONS (angstrom)
O 0.000000342 -0.000000306 4.976684144
H 0.737916760 0.000000123 5.631657584
H -0.737917102 0.000000183 5.631658271
Writing output data file h2o.save
Check: negative starting charge= -0.000371
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.000371
negative rho (up, down): 0.282E-02 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 3.5522 Ry au, 9.0287 Debye
Dipole field 0.0056 Ry au
Potential amp. -0.2002 Ry
Total length 18.0280 bohr
total cpu time spent up to now is 376.3 secs
per-process dynamical memory: 778.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.27E-09, avg # of iterations = 1.0
negative rho (up, down): 0.283E-02 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 3.5499 Ry au, 9.0228 Debye
Dipole field 0.0056 Ry au
Potential amp. -0.2001 Ry
Total length 18.0280 bohr
total cpu time spent up to now is 398.3 secs
total energy = -34.39759069 Ry
Harris-Foulkes estimate = -34.39761662 Ry
estimated scf accuracy < 0.00000030 Ry
iteration # 2 ecut= 70.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.74E-09, avg # of iterations = 3.0
negative rho (up, down): 0.283E-02 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 3.5513 Ry au, 9.0264 Debye
Dipole field 0.0056 Ry au
Potential amp. -0.2002 Ry
Total length 18.0280 bohr
total cpu time spent up to now is 414.6 secs
total energy = -34.39759119 Ry
Harris-Foulkes estimate = -34.39757528 Ry
estimated scf accuracy < 0.00000046 Ry
iteration # 3 ecut= 70.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.74E-09, avg # of iterations = 3.0
negative rho (up, down): 0.283E-02 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 3.5512 Ry au, 9.0262 Debye
Dipole field 0.0056 Ry au
Potential amp. -0.2002 Ry
Total length 18.0280 bohr
total cpu time spent up to now is 429.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 79501 PWs) bands (ev):
-25.6351 -12.9868 -9.9132 -7.9024
! total energy = -34.39759143 Ry
Harris-Foulkes estimate = -34.39759225 Ry
estimated scf accuracy < 2.2E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = -64.30859792 Ry
hartree contribution = 33.73235176 Ry
xc contribution = -8.39064717 Ry
ewald contribution = 4.54958483 Ry
electric field correction = 0.01971706 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 2 force = -0.00000157 -0.00000013 -0.00004580
atom 2 type 1 force = -0.00004647 0.00000008 0.00002360
atom 3 type 1 force = 0.00004805 0.00000005 0.00002220
Total force = 0.000087 Total SCF correction = 0.000009
SCF correction compared to forces is large: reduce conv_thr to get better values
bfgs converged in 5 scf cycles and 4 bfgs steps
(criteria: energy < 0.10E-03, force < 0.19E-03)
End of BFGS Geometry Optimization
Final energy = -34.3975914347 Ry
Begin final coordinates
ATOMIC_POSITIONS (angstrom)
O 0.000000342 -0.000000306 4.976684144
H 0.737916760 0.000000123 5.631657584
H -0.737917102 0.000000183 5.631658271
End final coordinates
Writing output data file h2o.save
init_run : 11.78s CPU 13.17s WALL ( 1 calls)
electrons : 313.17s CPU 342.00s WALL ( 5 calls)
update_pot : 27.69s CPU 29.72s WALL ( 4 calls)
forces : 32.67s CPU 34.11s WALL ( 5 calls)
Called by init_run:
wfcinit : 0.62s CPU 0.63s WALL ( 1 calls)
potinit : 5.63s CPU 6.28s WALL ( 1 calls)
Called by electrons:
c_bands : 29.42s CPU 29.83s WALL ( 22 calls)
sum_band : 92.45s CPU 97.53s WALL ( 22 calls)
v_of_rho : 124.17s CPU 134.56s WALL ( 26 calls)
newd : 70.88s CPU 85.98s WALL ( 26 calls)
mix_rho : 20.75s CPU 21.73s WALL ( 22 calls)
Called by c_bands:
init_us_2 : 1.23s CPU 1.23s WALL ( 45 calls)
cegterg : 28.34s CPU 28.72s WALL ( 22 calls)
Called by *egterg:
h_psi : 25.53s CPU 25.64s WALL ( 83 calls)
s_psi : 0.66s CPU 0.65s WALL ( 83 calls)
g_psi : 0.21s CPU 0.22s WALL ( 60 calls)
cdiaghg : 0.00s CPU 0.01s WALL ( 77 calls)
Called by h_psi:
add_vuspsi : 0.64s CPU 0.65s WALL ( 83 calls)
General routines
calbec : 0.88s CPU 0.88s WALL ( 110 calls)
fft : 116.72s CPU 124.71s WALL ( 414 calls)
ffts : 2.74s CPU 2.77s WALL ( 48 calls)
fftw : 21.93s CPU 21.97s WALL ( 694 calls)
interpolate : 17.69s CPU 20.00s WALL ( 48 calls)
davcio : 0.03s CPU 0.03s WALL ( 21 calls)
Parallel routines
fft_scatter : 12.92s CPU 15.68s WALL ( 1156 calls)
EXX routines
PWSCF : 6m40.30s CPU 7m16.89s WALL
This run was terminated on: 14:55:48 17Jul2012
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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