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d.wout
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+---------------------------------------------------+
| |
| WANNIER90 |
| |
+---------------------------------------------------+
| |
| Welcome to the Maximally-Localized |
| Generalized Wannier Functions code |
| http://www.wannier.org |
| |
| |
| Wannier90 Developer Group: |
| Giovanni Pizzi (EPFL) |
| Valerio Vitale (Cambridge) |
| David Vanderbilt (Rutgers University) |
| Nicola Marzari (EPFL) |
| Ivo Souza (Universidad del Pais Vasco) |
| Arash A. Mostofi (Imperial College London) |
| Jonathan R. Yates (University of Oxford) |
| |
| For the full list of Wannier90 3.x authors, |
| please check the code documentation and the |
| README on the GitHub page of the code |
| |
| |
| Please cite |
| |
| [ref] "Wannier90 as a community code: |
| new features and applications", |
| G. Pizzi et al., J. Phys. Cond. Matt. 32, |
| 165902 (2020). |
| http://doi.org/10.1088/1361-648X/ab51ff |
| |
| in any publications arising from the use of |
| this code. For the method please cite |
| |
| [ref] "Maximally Localized Generalised Wannier |
| Functions for Composite Energy Bands" |
| N. Marzari and D. Vanderbilt |
| Phys. Rev. B 56 12847 (1997) |
| |
| [ref] "Maximally Localized Wannier Functions |
| for Entangled Energy Bands" |
| I. Souza, N. Marzari and D. Vanderbilt |
| Phys. Rev. B 65 035109 (2001) |
| |
| |
| Copyright (c) 1996-2020 |
| The Wannier90 Developer Group and |
| individual contributors |
| |
| Release: 3.1.0 5th March 2020 |
| |
| This program is free software; you can |
| redistribute it and/or modify it under the terms |
| of the GNU General Public License as published by |
| the Free Software Foundation; either version 2 of |
| the License, or (at your option) any later version|
| |
| This program is distributed in the hope that it |
| will be useful, but WITHOUT ANY WARRANTY; without |
| even the implied warranty of MERCHANTABILITY or |
| FITNESS FOR A PARTICULAR PURPOSE. See the GNU |
| General Public License for more details. |
| |
| You should have received a copy of the GNU General|
| Public License along with this program; if not, |
| write to the Free Software Foundation, Inc., |
| 675 Mass Ave, Cambridge, MA 02139, USA. |
| |
+---------------------------------------------------+
| Execution started on 31Mar2022 at 21:33:30 |
+---------------------------------------------------+
******************************************************************************
* -> Using CODATA 2006 constant values *
* (http://physics.nist.gov/cuu/Constants/index.html) *
* -> Using Bohr value from CODATA *
******************************************************************************
Running in parallel on 4 CPUs
------
SYSTEM
------
Lattice Vectors (Ang)
a_1 3.861607 0.000000 0.000000
a_2 0.000000 3.861607 0.000000
a_3 0.000000 0.000000 3.861607
Unit Cell Volume: 57.58432 (Ang^3)
Reciprocal-Space Vectors (Ang^-1)
b_1 1.627091 0.000000 0.000000
b_2 0.000000 1.627091 0.000000
b_3 0.000000 0.000000 1.627091
*----------------------------------------------------------------------------*
| Site Fractional Coordinate Cartesian Coordinate (Ang) |
+----------------------------------------------------------------------------+
| Sr 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 |
| V 1 0.50000 0.50000 0.50000 | 1.93080 1.93080 1.93080 |
| O 1 0.50000 0.00000 0.50000 | 1.93080 0.00000 1.93080 |
| O 2 0.00000 0.50000 0.50000 | 0.00000 1.93080 1.93080 |
| O 3 0.50000 0.50000 0.00000 | 1.93080 1.93080 0.00000 |
*----------------------------------------------------------------------------*
------------
K-POINT GRID
------------
Grid size = 4 x 4 x 4 Total points = 64
*---------------------------------- MAIN ------------------------------------*
| Number of Wannier Functions : 3 |
| Number of Objective Wannier Functions : 3 |
| Number of input Bloch states : 25 |
| Output verbosity (1=low, 5=high) : 1 |
| Timing Level (1=low, 5=high) : 1 |
| Optimisation (0=memory, 3=speed) : 3 |
| Length Unit : Ang |
| Post-processing setup (write *.nnkp) : F |
| Using Gamma-only branch of algorithms : F |
| Using symmetry-adapted WF mode : T |
| Tolerance for symmetry condition on U : 0.100E-02 |
| Wavefunction (UNK) file-type : unformatted |
| Wavefunction spin channel : up |
*----------------------------------------------------------------------------*
*------------------------------- WANNIERISE ---------------------------------*
| Total number of iterations : 100 |
| 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 : T |
| Write on-site energies <0n|H|0n> to file : F |
| Use guiding centre to control phases : F |
| Use phases for initial projections : F |
*----------------------------------------------------------------------------*
*------------------------------- DISENTANGLE --------------------------------*
| Using band disentanglement : T |
| Total number of iterations : 200 |
| Mixing ratio : 0.500 |
| Convergence tolerence : 1.000E-10 |
| Convergence window : 3 |
*----------------------------------------------------------------------------*
*-------------------------------- PLOTTING ----------------------------------*
| Plotting Wannier functions : T |
| Size of supercell for plotting : 1x 1x 1 |
| Plotting mode (molecule or crystal) : crystal |
| Plotting format : xcrysden |
*----------------------------------------------------------------------------*
| Plotting interpolated bandstructure : T |
| Number of K-path sections : 4 |
| Divisions along first K-path section : 100 |
| Output format : gnuplot |
| Output mode : s-k |
*----------------------------------------------------------------------------*
| K-space path sections: |
| From: G 0.000 0.000 0.000 To: X 0.500 0.000 0.000 |
| From: X 0.500 0.000 0.000 To: M 0.500 0.500 0.000 |
| From: M 0.500 0.500 0.000 To: G 0.000 0.000 0.000 |
| From: G 0.000 0.000 0.000 To: R 0.500 0.500 0.500 |
*----------------------------------------------------------------------------*
| Plotting Hamiltonian in WF basis : T |
*----------------------------------------------------------------------------*
Time to read parameters 0.012 (sec)
*---------------------------------- K-MESH ----------------------------------*
+----------------------------------------------------------------------------+
| Distance to Nearest-Neighbour Shells |
| ------------------------------------ |
| Shell Distance (Ang^-1) Multiplicity |
| ----- ----------------- ------------ |
| 1 0.406773 6 |
| 2 0.575263 12 |
| 3 0.704551 8 |
| 4 0.813545 6 |
| 5 0.909571 24 |
| 6 0.996386 24 |
| 7 1.150527 12 |
| 8 1.220318 30 |
| 9 1.286328 24 |
| 10 1.349112 24 |
| 11 1.409102 8 |
| 12 1.466640 24 |
| 13 1.522004 48 |
| 14 1.627091 6 |
| 15 1.677167 48 |
| 16 1.725790 36 |
| 17 1.773081 24 |
| 18 1.819143 24 |
| 19 1.864067 48 |
| 20 1.907933 24 |
| 21 1.992771 24 |
| 22 2.033863 30 |
| 23 2.074142 72 |
| 24 2.113653 32 |
| 25 2.190538 72 |
| 26 2.227986 48 |
| 27 2.301054 12 |
| 28 2.336731 48 |
| 29 2.371872 48 |
| 30 2.406500 48 |
| 31 2.440636 30 |
| 32 2.474302 24 |
| 33 2.507515 72 |
| 34 2.572656 24 |
| 35 2.604616 96 |
| 36 2.636188 48 |
+----------------------------------------------------------------------------+
| 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 0.000000 0.000000 0.406773 3.021805 |
| 2 0.000000 0.406773 0.000000 3.021805 |
| 3 0.406773 0.000000 0.000000 3.021805 |
| 4 0.000000 0.000000 -0.406773 3.021805 |
| 5 0.000000 -0.406773 0.000000 3.021805 |
| 6 -0.406773 0.000000 0.000000 3.021805 |
+----------------------------------------------------------------------------+
| b_k Directions (Ang^-1) |
| ----------------------- |
| No. x y z |
| --- -------------------------------- |
| 1 0.000000 0.000000 0.406773 |
| 2 0.000000 0.406773 0.000000 |
| 3 0.406773 0.000000 0.000000 |
+----------------------------------------------------------------------------+
Time to get kmesh 0.049 (sec)
*============================================================================*
| MEMORY ESTIMATE |
| Maximum RAM allocated during each phase of the calculation |
*============================================================================*
| Disentanglement 5.12 Mb |
| Wannierise: 0.29 Mb |
| plot_wannier: 0.29 Mb |
*----------------------------------------------------------------------------*
Starting a new Wannier90 calculation ...
Reading overlaps from d.mmn : Created on 31Mar2022 at 21:33:20
Reading projections from d.amn : Created on 31Mar2022 at 21:33:18
Time to read overlaps 0.523 (sec)
*------------------------------- DISENTANGLE --------------------------------*
+----------------------------------------------------------------------------+
| Energy Windows |
| --------------- |
| Outer: 11.00000 to 18.00000 (eV) |
| No frozen states were specified |
+----------------------------------------------------------------------------+
Number of target bands to extract: 3
Unitarised projection of Wannier functions
------------------------------------------
A_mn = <psi_m|g_n> --> S = A.A^+ --> U = S^-1/2.A
In dis_project... done
No inner window (linner = F)
Extraction of optimally-connected subspace
------------------------------------------
+---------------------------------------------------------------------+<-- DIS
| Iter Omega_I(i-1) Omega_I(i) Delta (frac.) Time |<-- DIS
+---------------------------------------------------------------------+<-- DIS
1 4.66588689 4.66555652 7.081E-05 0.00 <-- DIS
2 4.66565401 4.66553303 2.593E-05 0.01 <-- DIS
3 4.66553497 4.66542295 2.401E-05 0.01 <-- DIS
4 4.66544339 4.66543583 1.620E-06 0.02 <-- DIS
5 4.66540230 4.66539393 1.795E-06 0.02 <-- DIS
6 4.66537012 4.66539942 -6.281E-06 0.02 <-- DIS
7 4.66535612 4.66538156 -5.454E-06 0.03 <-- DIS
8 4.66534432 4.66538256 -8.195E-06 0.03 <-- DIS
9 4.66533901 4.66537418 -7.538E-06 0.04 <-- DIS
10 4.66533417 4.66537355 -8.439E-06 0.04 <-- DIS
11 4.66533176 4.66536925 -8.035E-06 0.05 <-- DIS
12 4.66532947 4.66536824 -8.310E-06 0.05 <-- DIS
13 4.66532815 4.66536583 -8.078E-06 0.06 <-- DIS
14 4.66532690 4.66536488 -8.142E-06 0.06 <-- DIS
15 4.66532608 4.66536344 -8.008E-06 0.07 <-- DIS
16 4.66532532 4.66536266 -8.004E-06 0.07 <-- DIS
17 4.66532477 4.66536174 -7.924E-06 0.08 <-- DIS
18 4.66532428 4.66536115 -7.902E-06 0.08 <-- DIS
19 4.66532390 4.66536053 -7.851E-06 0.09 <-- DIS
20 4.66532357 4.66536009 -7.827E-06 0.09 <-- DIS
21 4.66532330 4.66535967 -7.794E-06 0.10 <-- DIS
22 4.66532307 4.66535934 -7.773E-06 0.10 <-- DIS
23 4.66532288 4.66535904 -7.750E-06 0.11 <-- DIS
24 4.66532272 4.66535880 -7.734E-06 0.11 <-- DIS
25 4.66532258 4.66535859 -7.718E-06 0.12 <-- DIS
26 4.66532247 4.66535842 -7.706E-06 0.12 <-- DIS
27 4.66532237 4.66535826 -7.694E-06 0.13 <-- DIS
28 4.66532228 4.66535814 -7.685E-06 0.13 <-- DIS
29 4.66532221 4.66535803 -7.677E-06 0.14 <-- DIS
30 4.66532215 4.66535793 -7.670E-06 0.14 <-- DIS
31 4.66532210 4.66535785 -7.664E-06 0.14 <-- DIS
32 4.66532205 4.66535778 -7.659E-06 0.15 <-- DIS
33 4.66532202 4.66535773 -7.654E-06 0.15 <-- DIS
34 4.66532198 4.66535768 -7.651E-06 0.16 <-- DIS
35 4.66532196 4.66535763 -7.647E-06 0.16 <-- DIS
36 4.66532193 4.66535760 -7.645E-06 0.17 <-- DIS
37 4.66532191 4.66535757 -7.642E-06 0.17 <-- DIS
38 4.66532190 4.66535754 -7.640E-06 0.18 <-- DIS
39 4.66532188 4.66535752 -7.639E-06 0.18 <-- DIS
40 4.66532187 4.66535750 -7.637E-06 0.19 <-- DIS
41 4.66532186 4.66535748 -7.636E-06 0.19 <-- DIS
42 4.66532185 4.66535747 -7.635E-06 0.20 <-- DIS
43 4.66532184 4.66535746 -7.634E-06 0.20 <-- DIS
44 4.66532183 4.66535744 -7.633E-06 0.21 <-- DIS
45 4.66532183 4.66535744 -7.632E-06 0.21 <-- DIS
46 4.66532182 4.66535743 -7.632E-06 0.22 <-- DIS
47 4.66532182 4.66535742 -7.631E-06 0.22 <-- DIS
48 4.66532182 4.66535742 -7.631E-06 0.23 <-- DIS
49 4.66532181 4.66535741 -7.631E-06 0.23 <-- DIS
50 4.66532181 4.66535741 -7.630E-06 0.24 <-- DIS
51 4.66532181 4.66535740 -7.630E-06 0.24 <-- DIS
52 4.66532181 4.66535740 -7.630E-06 0.25 <-- DIS
53 4.66532180 4.66535740 -7.630E-06 0.25 <-- DIS
54 4.66532180 4.66535740 -7.629E-06 0.25 <-- DIS
55 4.66532180 4.66535739 -7.629E-06 0.26 <-- DIS
56 4.66532180 4.66535739 -7.629E-06 0.26 <-- DIS
57 4.66532180 4.66535739 -7.629E-06 0.27 <-- DIS
58 4.66532180 4.66535739 -7.629E-06 0.27 <-- DIS
59 4.66532180 4.66535739 -7.629E-06 0.28 <-- DIS
60 4.66532180 4.66535739 -7.629E-06 0.28 <-- DIS
61 4.66532180 4.66535739 -7.629E-06 0.29 <-- DIS
62 4.66532180 4.66535739 -7.629E-06 0.29 <-- DIS
63 4.66532180 4.66535739 -7.629E-06 0.30 <-- DIS
64 4.66532180 4.66535739 -7.629E-06 0.30 <-- DIS
65 4.66532180 4.66535739 -7.629E-06 0.31 <-- DIS
66 4.66532180 4.66535739 -7.629E-06 0.31 <-- DIS
67 4.66532179 4.66535738 -7.629E-06 0.32 <-- DIS
68 4.66532179 4.66535738 -7.629E-06 0.32 <-- DIS
69 4.66532179 4.66535738 -7.629E-06 0.33 <-- DIS
70 4.66532179 4.66535738 -7.629E-06 0.33 <-- DIS
71 4.66532179 4.66535738 -7.629E-06 0.34 <-- DIS
72 4.66532179 4.66535738 -7.629E-06 0.34 <-- DIS
73 4.66532179 4.66535738 -7.628E-06 0.35 <-- DIS
74 4.66532179 4.66535738 -7.629E-06 0.35 <-- DIS
75 4.66532179 4.66535738 -7.628E-06 0.36 <-- DIS
76 4.66532179 4.66535738 -7.629E-06 0.36 <-- DIS
77 4.66532179 4.66535738 -7.628E-06 0.37 <-- DIS
78 4.66532179 4.66535738 -7.629E-06 0.37 <-- DIS
79 4.66532179 4.66535738 -7.628E-06 0.38 <-- DIS
80 4.66532179 4.66535738 -7.629E-06 0.38 <-- DIS
81 4.66532179 4.66535738 -7.628E-06 0.39 <-- DIS
82 4.66532179 4.66535738 -7.629E-06 0.39 <-- DIS
83 4.66532179 4.66535738 -7.628E-06 0.40 <-- DIS
84 4.66532179 4.66535738 -7.629E-06 0.40 <-- DIS
85 4.66532179 4.66535738 -7.628E-06 0.40 <-- DIS
86 4.66532179 4.66535738 -7.628E-06 0.41 <-- DIS
87 4.66532179 4.66535738 -7.628E-06 0.41 <-- DIS
88 4.66532179 4.66535738 -7.628E-06 0.42 <-- DIS
89 4.66532179 4.66535738 -7.628E-06 0.42 <-- DIS
90 4.66532179 4.66535738 -7.628E-06 0.43 <-- DIS
91 4.66532179 4.66535738 -7.628E-06 0.43 <-- DIS
92 4.66532179 4.66535738 -7.628E-06 0.44 <-- DIS
93 4.66532179 4.66535738 -7.628E-06 0.44 <-- DIS
94 4.66532179 4.66535738 -7.628E-06 0.45 <-- DIS
95 4.66532179 4.66535738 -7.628E-06 0.45 <-- DIS
96 4.66532179 4.66535738 -7.628E-06 0.46 <-- DIS
97 4.66532179 4.66535738 -7.628E-06 0.46 <-- DIS
98 4.66532179 4.66535738 -7.628E-06 0.47 <-- DIS
99 4.66532179 4.66535738 -7.628E-06 0.47 <-- DIS
100 4.66532179 4.66535738 -7.628E-06 0.48 <-- DIS
101 4.66532179 4.66535738 -7.628E-06 0.48 <-- DIS
102 4.66532179 4.66535738 -7.628E-06 0.49 <-- DIS
103 4.66532179 4.66535738 -7.628E-06 0.49 <-- DIS
104 4.66532179 4.66535738 -7.628E-06 0.50 <-- DIS
105 4.66532179 4.66535738 -7.628E-06 0.50 <-- DIS
106 4.66532179 4.66535738 -7.628E-06 0.51 <-- DIS
107 4.66532179 4.66535738 -7.628E-06 0.51 <-- DIS
108 4.66532179 4.66535738 -7.628E-06 0.52 <-- DIS
109 4.66532179 4.66535738 -7.628E-06 0.52 <-- DIS
110 4.66532179 4.66535738 -7.628E-06 0.53 <-- DIS
111 4.66532179 4.66535738 -7.628E-06 0.53 <-- DIS
112 4.66532179 4.66535738 -7.628E-06 0.54 <-- DIS
113 4.66532179 4.66535738 -7.628E-06 0.54 <-- DIS
114 4.66532179 4.66535738 -7.628E-06 0.55 <-- DIS
115 4.66532179 4.66535738 -7.628E-06 0.55 <-- DIS
116 4.66532179 4.66535738 -7.628E-06 0.55 <-- DIS
117 4.66532179 4.66535738 -7.628E-06 0.56 <-- DIS
118 4.66532179 4.66535738 -7.628E-06 0.56 <-- DIS
119 4.66532179 4.66535738 -7.628E-06 0.57 <-- DIS
120 4.66532179 4.66535738 -7.628E-06 0.57 <-- DIS
121 4.66532179 4.66535738 -7.628E-06 0.58 <-- DIS
122 4.66532179 4.66535738 -7.628E-06 0.58 <-- DIS
123 4.66532179 4.66535738 -7.628E-06 0.59 <-- DIS
124 4.66532179 4.66535738 -7.628E-06 0.59 <-- DIS
125 4.66532179 4.66535738 -7.628E-06 0.60 <-- DIS
126 4.66532179 4.66535738 -7.628E-06 0.60 <-- DIS
127 4.66532179 4.66535738 -7.628E-06 0.61 <-- DIS
128 4.66532179 4.66535738 -7.628E-06 0.61 <-- DIS
129 4.66532179 4.66535738 -7.628E-06 0.62 <-- DIS
130 4.66532179 4.66535738 -7.628E-06 0.62 <-- DIS
131 4.66532179 4.66535738 -7.628E-06 0.63 <-- DIS
132 4.66532179 4.66535738 -7.628E-06 0.63 <-- DIS
133 4.66532179 4.66535738 -7.628E-06 0.64 <-- DIS
134 4.66532179 4.66535738 -7.628E-06 0.64 <-- DIS
135 4.66532179 4.66535738 -7.628E-06 0.65 <-- DIS
136 4.66532179 4.66535738 -7.628E-06 0.65 <-- DIS
137 4.66532179 4.66535738 -7.628E-06 0.66 <-- DIS
138 4.66532179 4.66535738 -7.628E-06 0.66 <-- DIS
139 4.66532179 4.66535738 -7.628E-06 0.67 <-- DIS
140 4.66532179 4.66535738 -7.628E-06 0.67 <-- DIS
141 4.66532179 4.66535738 -7.628E-06 0.68 <-- DIS
142 4.66532179 4.66535738 -7.628E-06 0.68 <-- DIS
143 4.66532179 4.66535738 -7.628E-06 0.68 <-- DIS
144 4.66532179 4.66535738 -7.628E-06 0.69 <-- DIS
145 4.66532179 4.66535738 -7.628E-06 0.69 <-- DIS
146 4.66532179 4.66535738 -7.628E-06 0.70 <-- DIS
147 4.66532179 4.66535738 -7.628E-06 0.70 <-- DIS
148 4.66532179 4.66535738 -7.628E-06 0.71 <-- DIS
149 4.66532179 4.66535738 -7.628E-06 0.71 <-- DIS
150 4.66532179 4.66535738 -7.628E-06 0.72 <-- DIS
151 4.66532179 4.66535738 -7.628E-06 0.72 <-- DIS
152 4.66532179 4.66535738 -7.628E-06 0.73 <-- DIS
153 4.66532179 4.66535738 -7.628E-06 0.73 <-- DIS
154 4.66532179 4.66535738 -7.628E-06 0.74 <-- DIS
155 4.66532179 4.66535738 -7.628E-06 0.74 <-- DIS
156 4.66532179 4.66535738 -7.628E-06 0.75 <-- DIS
157 4.66532179 4.66535738 -7.628E-06 0.75 <-- DIS
158 4.66532179 4.66535738 -7.628E-06 0.76 <-- DIS
159 4.66532179 4.66535738 -7.628E-06 0.76 <-- DIS
160 4.66532179 4.66535738 -7.628E-06 0.77 <-- DIS
161 4.66532179 4.66535738 -7.628E-06 0.77 <-- DIS
162 4.66532179 4.66535738 -7.628E-06 0.78 <-- DIS
163 4.66532179 4.66535738 -7.628E-06 0.78 <-- DIS
164 4.66532179 4.66535738 -7.628E-06 0.79 <-- DIS
165 4.66532179 4.66535738 -7.628E-06 0.79 <-- DIS
166 4.66532179 4.66535738 -7.628E-06 0.80 <-- DIS
167 4.66532179 4.66535738 -7.628E-06 0.80 <-- DIS
168 4.66532179 4.66535738 -7.628E-06 0.81 <-- DIS
169 4.66532179 4.66535738 -7.628E-06 0.81 <-- DIS
170 4.66532179 4.66535738 -7.628E-06 0.82 <-- DIS
171 4.66532179 4.66535738 -7.628E-06 0.82 <-- DIS
172 4.66532179 4.66535738 -7.628E-06 0.83 <-- DIS
173 4.66532179 4.66535738 -7.628E-06 0.83 <-- DIS
174 4.66532179 4.66535738 -7.628E-06 0.84 <-- DIS
175 4.66532179 4.66535738 -7.628E-06 0.84 <-- DIS
176 4.66532179 4.66535738 -7.628E-06 0.85 <-- DIS
177 4.66532179 4.66535738 -7.628E-06 0.85 <-- DIS
178 4.66532179 4.66535738 -7.628E-06 0.86 <-- DIS
179 4.66532179 4.66535738 -7.628E-06 0.86 <-- DIS
180 4.66532179 4.66535738 -7.628E-06 0.87 <-- DIS
181 4.66532179 4.66535738 -7.628E-06 0.87 <-- DIS
182 4.66532179 4.66535738 -7.628E-06 0.87 <-- DIS
183 4.66532179 4.66535738 -7.628E-06 0.88 <-- DIS
184 4.66532179 4.66535738 -7.628E-06 0.88 <-- DIS
185 4.66532179 4.66535738 -7.628E-06 0.89 <-- DIS
186 4.66532179 4.66535738 -7.628E-06 0.89 <-- DIS
187 4.66532179 4.66535738 -7.628E-06 0.90 <-- DIS
188 4.66532179 4.66535738 -7.628E-06 0.90 <-- DIS
189 4.66532179 4.66535738 -7.628E-06 0.91 <-- DIS
190 4.66532179 4.66535738 -7.628E-06 0.91 <-- DIS
191 4.66532179 4.66535738 -7.628E-06 0.92 <-- DIS
192 4.66532179 4.66535738 -7.628E-06 0.92 <-- DIS
193 4.66532179 4.66535738 -7.628E-06 0.93 <-- DIS
194 4.66532179 4.66535738 -7.628E-06 0.93 <-- DIS
195 4.66532179 4.66535738 -7.628E-06 0.94 <-- DIS
196 4.66532179 4.66535738 -7.628E-06 0.94 <-- DIS
197 4.66532179 4.66535738 -7.628E-06 0.95 <-- DIS
198 4.66532179 4.66535738 -7.628E-06 0.95 <-- DIS
199 4.66532179 4.66535738 -7.628E-06 0.96 <-- DIS
200 4.66532179 4.66535738 -7.628E-06 0.96 <-- DIS
<<< Warning: Maximum number of disentanglement iterations reached >>>
<<< Disentanglement convergence criteria not satisfied >>>
Final Omega_I 4.66535738 (Ang^2)
+----------------------------------------------------------------------------+
Time to disentangle bands 0.975 (sec)
Writing checkpoint file d.chk... done
*------------------------------- WANNIERISE ---------------------------------*
+--------------------------------------------------------------------+<-- CONV
| Iter Delta Spread RMS Gradient Spread (Ang^2) Time |<-- CONV
+--------------------------------------------------------------------+<-- CONV
------------------------------------------------------------------------------
Initial State
WF centre and spread 1 ( 1.930804, 1.930804, 1.930804 ) 1.55646684
WF centre and spread 2 ( 1.930804, 1.930804, 1.930804 ) 1.55646693
WF centre and spread 3 ( 1.930804, 1.930804, 1.930804 ) 1.55646690
Sum of centres and spreads ( 5.792411, 5.792411, 5.792411 ) 4.66940067
0 0.467E+01 0.0000000000 4.6694006693 0.98 <-- CONV
O_D= 0.0000000 O_OD= 0.0040433 O_TOT= 4.6694007 <-- SPRD
------------------------------------------------------------------------------
Cycle: 1
WF centre and spread 1 ( 1.930804, 1.930804, 1.930804 ) 1.55646684
WF centre and spread 2 ( 1.930804, 1.930804, 1.930804 ) 1.55646693
WF centre and spread 3 ( 1.930804, 1.930804, 1.930804 ) 1.55646690
Sum of centres and spreads ( 5.792411, 5.792411, 5.792411 ) 4.66940067
1 0.000E+00 0.0000000333 4.6694006693 0.98 <-- CONV
O_D= 0.0000000 O_OD= 0.0040433 O_TOT= 4.6694007 <-- SPRD
Delta: O_D= -0.2668666E-16 O_OD= -0.8673617E-17 O_TOT= 0.0000000E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 2
WF centre and spread 1 ( 1.930804, 1.930804, 1.930804 ) 1.55646684
WF centre and spread 2 ( 1.930804, 1.930804, 1.930804 ) 1.55646693
WF centre and spread 3 ( 1.930804, 1.930804, 1.930804 ) 1.55646690
Sum of centres and spreads ( 5.792411, 5.792411, 5.792411 ) 4.66940067
2 0.000E+00 0.0000000257 4.6694006693 0.98 <-- CONV
O_D= 0.0000000 O_OD= 0.0040433 O_TOT= 4.6694007 <-- SPRD
Delta: O_D= -0.2614678E-16 O_OD= -0.6071532E-17 O_TOT= 0.0000000E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 3
WF centre and spread 1 ( 1.930804, 1.930804, 1.930804 ) 1.55646684
WF centre and spread 2 ( 1.930804, 1.930804, 1.930804 ) 1.55646693
WF centre and spread 3 ( 1.930804, 1.930804, 1.930804 ) 1.55646690
Sum of centres and spreads ( 5.792411, 5.792411, 5.792411 ) 4.66940067
3 0.000E+00 0.0000000196 4.6694006693 0.98 <-- CONV
O_D= 0.0000000 O_OD= 0.0040433 O_TOT= 4.6694007 <-- SPRD
Delta: O_D= -0.1894942E-16 O_OD= -0.2602085E-17 O_TOT= 0.0000000E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 4
WF centre and spread 1 ( 1.930804, 1.930804, 1.930804 ) 1.55646684
WF centre and spread 2 ( 1.930804, 1.930804, 1.930804 ) 1.55646693
WF centre and spread 3 ( 1.930804, 1.930804, 1.930804 ) 1.55646690
Sum of centres and spreads ( 5.792411, 5.792411, 5.792411 ) 4.66940067
4 0.000E+00 0.0000000166 4.6694006693 0.98 <-- CONV
O_D= 0.0000000 O_OD= 0.0040433 O_TOT= 4.6694007 <-- SPRD
Delta: O_D= -0.1568244E-16 O_OD= 0.1734723E-17 O_TOT= 0.0000000E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 5
WF centre and spread 1 ( 1.930804, 1.930804, 1.930804 ) 1.55646684
WF centre and spread 2 ( 1.930804, 1.930804, 1.930804 ) 1.55646693
WF centre and spread 3 ( 1.930804, 1.930804, 1.930804 ) 1.55646690
Sum of centres and spreads ( 5.792411, 5.792411, 5.792411 ) 4.66940067
5 0.000E+00 0.0000000133 4.6694006693 0.98 <-- CONV
O_D= 0.0000000 O_OD= 0.0040433 O_TOT= 4.6694007 <-- SPRD
Delta: O_D= -0.1076945E-16 O_OD= 0.8673617E-18 O_TOT= 0.0000000E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 6
WF centre and spread 1 ( 1.930804, 1.930804, 1.930804 ) 1.55646684
WF centre and spread 2 ( 1.930804, 1.930804, 1.930804 ) 1.55646693
WF centre and spread 3 ( 1.930804, 1.930804, 1.930804 ) 1.55646690
Sum of centres and spreads ( 5.792411, 5.792411, 5.792411 ) 4.66940067
6 0.000E+00 0.0000000096 4.6694006693 0.99 <-- CONV
O_D= 0.0000000 O_OD= 0.0040433 O_TOT= 4.6694007 <-- SPRD
Delta: O_D= -0.2340511E-17 O_OD= 0.4336809E-17 O_TOT= 0.0000000E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 7
WF centre and spread 1 ( 1.930804, 1.930804, 1.930804 ) 1.55646684
WF centre and spread 2 ( 1.930804, 1.930804, 1.930804 ) 1.55646693
WF centre and spread 3 ( 1.930804, 1.930804, 1.930804 ) 1.55646690
Sum of centres and spreads ( 5.792411, 5.792411, 5.792411 ) 4.66940067
7 0.000E+00 0.0000000082 4.6694006693 0.99 <-- CONV
O_D= 0.0000000 O_OD= 0.0040433 O_TOT= 4.6694007 <-- SPRD
Delta: O_D= -0.1720603E-17 O_OD= -0.2602085E-17 O_TOT= 0.0000000E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 8
WF centre and spread 1 ( 1.930804, 1.930804, 1.930804 ) 1.55646684
WF centre and spread 2 ( 1.930804, 1.930804, 1.930804 ) 1.55646693
WF centre and spread 3 ( 1.930804, 1.930804, 1.930804 ) 1.55646690
Sum of centres and spreads ( 5.792411, 5.792411, 5.792411 ) 4.66940067
8 0.000E+00 0.0000000072 4.6694006693 0.99 <-- CONV
O_D= 0.0000000 O_OD= 0.0040433 O_TOT= 4.6694007 <-- SPRD
Delta: O_D= -0.1363948E-17 O_OD= -0.3469447E-17 O_TOT= 0.0000000E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 9
WF centre and spread 1 ( 1.930804, 1.930804, 1.930804 ) 1.55646684
WF centre and spread 2 ( 1.930804, 1.930804, 1.930804 ) 1.55646693
WF centre and spread 3 ( 1.930804, 1.930804, 1.930804 ) 1.55646690
Sum of centres and spreads ( 5.792411, 5.792411, 5.792411 ) 4.66940067
9 0.000E+00 0.0000000065 4.6694006693 0.99 <-- CONV
O_D= 0.0000000 O_OD= 0.0040433 O_TOT= 4.6694007 <-- SPRD
Delta: O_D= -0.1118617E-17 O_OD= 0.6071532E-17 O_TOT= 0.0000000E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 10
WF centre and spread 1 ( 1.930804, 1.930804, 1.930804 ) 1.55646684
WF centre and spread 2 ( 1.930804, 1.930804, 1.930804 ) 1.55646693
WF centre and spread 3 ( 1.930804, 1.930804, 1.930804 ) 1.55646690
Sum of centres and spreads ( 5.792411, 5.792411, 5.792411 ) 4.66940067
10 0.000E+00 0.0000000059 4.6694006693 0.99 <-- CONV
O_D= 0.0000000 O_OD= 0.0040433 O_TOT= 4.6694007 <-- SPRD
Delta: O_D= -0.9314330E-18 O_OD= -0.8673617E-18 O_TOT= 0.0000000E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 11
WF centre and spread 1 ( 1.930804, 1.930804, 1.930804 ) 1.55646684
WF centre and spread 2 ( 1.930804, 1.930804, 1.930804 ) 1.55646693
WF centre and spread 3 ( 1.930804, 1.930804, 1.930804 ) 1.55646690
Sum of centres and spreads ( 5.792411, 5.792411, 5.792411 ) 4.66940067
11 0.000E+00 0.0000000054 4.6694006693 0.99 <-- CONV
O_D= 0.0000000 O_OD= 0.0040433 O_TOT= 4.6694007 <-- SPRD
Delta: O_D= -0.7811160E-18 O_OD= 0.2602085E-17 O_TOT= 0.0000000E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 12
WF centre and spread 1 ( 1.930804, 1.930804, 1.930804 ) 1.55646684
WF centre and spread 2 ( 1.930804, 1.930804, 1.930804 ) 1.55646693
WF centre and spread 3 ( 1.930804, 1.930804, 1.930804 ) 1.55646690
Sum of centres and spreads ( 5.792411, 5.792411, 5.792411 ) 4.66940067
12 0.000E+00 0.0000000050 4.6694006693 0.99 <-- CONV
O_D= 0.0000000 O_OD= 0.0040433 O_TOT= 4.6694007 <-- SPRD
Delta: O_D= -0.6574697E-18 O_OD= -0.8673617E-18 O_TOT= 0.0000000E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 13
WF centre and spread 1 ( 1.930804, 1.930804, 1.930804 ) 1.55646684
WF centre and spread 2 ( 1.930804, 1.930804, 1.930804 ) 1.55646693
WF centre and spread 3 ( 1.930804, 1.930804, 1.930804 ) 1.55646690
Sum of centres and spreads ( 5.792411, 5.792411, 5.792411 ) 4.66940067
13 0.000E+00 0.0000000046 4.6694006693 0.99 <-- CONV
O_D= 0.0000000 O_OD= 0.0040433 O_TOT= 4.6694007 <-- SPRD
Delta: O_D= -0.5545600E-18 O_OD= -0.2602085E-17 O_TOT= 0.0000000E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 14
WF centre and spread 1 ( 1.930804, 1.930804, 1.930804 ) 1.55646684
WF centre and spread 2 ( 1.930804, 1.930804, 1.930804 ) 1.55646693
WF centre and spread 3 ( 1.930804, 1.930804, 1.930804 ) 1.55646690
Sum of centres and spreads ( 5.792411, 5.792411, 5.792411 ) 4.66940067
14 0.000E+00 0.0000000042 4.6694006693 0.99 <-- CONV
O_D= 0.0000000 O_OD= 0.0040433 O_TOT= 4.6694007 <-- SPRD
Delta: O_D= -0.4683894E-18 O_OD= 0.8673617E-17 O_TOT= 0.0000000E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 15
WF centre and spread 1 ( 1.930804, 1.930804, 1.930804 ) 1.55646684
WF centre and spread 2 ( 1.930804, 1.930804, 1.930804 ) 1.55646693
WF centre and spread 3 ( 1.930804, 1.930804, 1.930804 ) 1.55646690
Sum of centres and spreads ( 5.792411, 5.792411, 5.792411 ) 4.66940067
15 0.000E+00 0.0000000039 4.6694006693 0.99 <-- CONV
O_D= 0.0000000 O_OD= 0.0040433 O_TOT= 4.6694007 <-- SPRD
Delta: O_D= -0.3959765E-18 O_OD= -0.9540979E-17 O_TOT= 0.0000000E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 16
WF centre and spread 1 ( 1.930804, 1.930804, 1.930804 ) 1.55646684
WF centre and spread 2 ( 1.930804, 1.930804, 1.930804 ) 1.55646693
WF centre and spread 3 ( 1.930804, 1.930804, 1.930804 ) 1.55646690
Sum of centres and spreads ( 5.792411, 5.792411, 5.792411 ) 4.66940067
16 0.000E+00 0.0000000036 4.6694006693 0.99 <-- CONV
O_D= 0.0000000 O_OD= 0.0040433 O_TOT= 4.6694007 <-- SPRD
Delta: O_D= -0.3349976E-18 O_OD= 0.6071532E-17 O_TOT= 0.0000000E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 17
WF centre and spread 1 ( 1.930804, 1.930804, 1.930804 ) 1.55646684
WF centre and spread 2 ( 1.930804, 1.930804, 1.930804 ) 1.55646693
WF centre and spread 3 ( 1.930804, 1.930804, 1.930804 ) 1.55646690
Sum of centres and spreads ( 5.792411, 5.792411, 5.792411 ) 4.66940067
17 0.000E+00 0.0000000033 4.6694006693 0.99 <-- CONV
O_D= 0.0000000 O_OD= 0.0040433 O_TOT= 4.6694007 <-- SPRD
Delta: O_D= -0.2835687E-18 O_OD= -0.2602085E-17 O_TOT= 0.0000000E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 18
WF centre and spread 1 ( 1.930804, 1.930804, 1.930804 ) 1.55646684
WF centre and spread 2 ( 1.930804, 1.930804, 1.930804 ) 1.55646693
WF centre and spread 3 ( 1.930804, 1.930804, 1.930804 ) 1.55646690
Sum of centres and spreads ( 5.792411, 5.792411, 5.792411 ) 4.66940067
18 0.000E+00 0.0000000030 4.6694006693 0.99 <-- CONV
O_D= 0.0000000 O_OD= 0.0040433 O_TOT= 4.6694007 <-- SPRD
Delta: O_D= -0.2401510E-18 O_OD= 0.8673617E-18 O_TOT= 0.0000000E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 19
WF centre and spread 1 ( 1.930804, 1.930804, 1.930804 ) 1.55646684
WF centre and spread 2 ( 1.930804, 1.930804, 1.930804 ) 1.55646693
WF centre and spread 3 ( 1.930804, 1.930804, 1.930804 ) 1.55646690
Sum of centres and spreads ( 5.792411, 5.792411, 5.792411 ) 4.66940067
19 0.000E+00 0.0000000028 4.6694006693 0.99 <-- CONV
O_D= 0.0000000 O_OD= 0.0040433 O_TOT= 4.6694007 <-- SPRD
Delta: O_D= -0.2034706E-18 O_OD= 0.2602085E-17 O_TOT= 0.0000000E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 20
WF centre and spread 1 ( 1.930804, 1.930804, 1.930804 ) 1.55646684
WF centre and spread 2 ( 1.930804, 1.930804, 1.930804 ) 1.55646693
WF centre and spread 3 ( 1.930804, 1.930804, 1.930804 ) 1.55646690
Sum of centres and spreads ( 5.792411, 5.792411, 5.792411 ) 4.66940067
20 0.000E+00 0.0000000026 4.6694006693 0.99 <-- CONV
O_D= 0.0000000 O_OD= 0.0040433 O_TOT= 4.6694007 <-- SPRD
Delta: O_D= -0.1724577E-18 O_OD= -0.2602085E-17 O_TOT= 0.0000000E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 21
WF centre and spread 1 ( 1.930804, 1.930804, 1.930804 ) 1.55646684
WF centre and spread 2 ( 1.930804, 1.930804, 1.930804 ) 1.55646693
WF centre and spread 3 ( 1.930804, 1.930804, 1.930804 ) 1.55646690
Sum of centres and spreads ( 5.792411, 5.792411, 5.792411 ) 4.66940067
21 0.000E+00 0.0000000023 4.6694006693 0.99 <-- CONV
O_D= 0.0000000 O_OD= 0.0040433 O_TOT= 4.6694007 <-- SPRD
Delta: O_D= -0.1462298E-18 O_OD= -0.7806256E-17 O_TOT= 0.0000000E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 22
WF centre and spread 1 ( 1.930804, 1.930804, 1.930804 ) 1.55646684
WF centre and spread 2 ( 1.930804, 1.930804, 1.930804 ) 1.55646693
WF centre and spread 3 ( 1.930804, 1.930804, 1.930804 ) 1.55646690
Sum of centres and spreads ( 5.792411, 5.792411, 5.792411 ) 4.66940067
22 0.000E+00 0.0000000022 4.6694006693 0.99 <-- CONV
O_D= 0.0000000 O_OD= 0.0040433 O_TOT= 4.6694007 <-- SPRD
Delta: O_D= -0.1240354E-18 O_OD= -0.4336809E-17 O_TOT= 0.0000000E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 23
WF centre and spread 1 ( 1.930804, 1.930804, 1.930804 ) 1.55646684
WF centre and spread 2 ( 1.930804, 1.930804, 1.930804 ) 1.55646693
WF centre and spread 3 ( 1.930804, 1.930804, 1.930804 ) 1.55646690
Sum of centres and spreads ( 5.792411, 5.792411, 5.792411 ) 4.66940067
23 0.000E+00 0.0000000020 4.6694006693 0.99 <-- CONV
O_D= 0.0000000 O_OD= 0.0040433 O_TOT= 4.6694007 <-- SPRD
Delta: O_D= -0.1052535E-18 O_OD= 0.1734723E-17 O_TOT= 0.0000000E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 24
WF centre and spread 1 ( 1.930804, 1.930804, 1.930804 ) 1.55646684
WF centre and spread 2 ( 1.930804, 1.930804, 1.930804 ) 1.55646693
WF centre and spread 3 ( 1.930804, 1.930804, 1.930804 ) 1.55646690
Sum of centres and spreads ( 5.792411, 5.792411, 5.792411 ) 4.66940067
24 0.000E+00 0.0000000018 4.6694006693 0.99 <-- CONV
O_D= 0.0000000 O_OD= 0.0040433 O_TOT= 4.6694007 <-- SPRD
Delta: O_D= -0.8934801E-19 O_OD= -0.1734723E-17 O_TOT= 0.0000000E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 25
WF centre and spread 1 ( 1.930804, 1.930804, 1.930804 ) 1.55646684
WF centre and spread 2 ( 1.930804, 1.930804, 1.930804 ) 1.55646693
WF centre and spread 3 ( 1.930804, 1.930804, 1.930804 ) 1.55646690
Sum of centres and spreads ( 5.792411, 5.792411, 5.792411 ) 4.66940067
25 0.000E+00 0.0000000017 4.6694006693 0.99 <-- CONV
O_D= 0.0000000 O_OD= 0.0040433 O_TOT= 4.6694007 <-- SPRD
Delta: O_D= -0.7588057E-19 O_OD= -0.6938894E-17 O_TOT= 0.0000000E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 26
WF centre and spread 1 ( 1.930804, 1.930804, 1.930804 ) 1.55646684
WF centre and spread 2 ( 1.930804, 1.930804, 1.930804 ) 1.55646693
WF centre and spread 3 ( 1.930804, 1.930804, 1.930804 ) 1.55646690
Sum of centres and spreads ( 5.792411, 5.792411, 5.792411 ) 4.66940067
26 0.000E+00 0.0000000016 4.6694006693 0.99 <-- CONV
O_D= 0.0000000 O_OD= 0.0040433 O_TOT= 4.6694007 <-- SPRD
Delta: O_D= -0.6446828E-19 O_OD= -0.3469447E-17 O_TOT= 0.0000000E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 27
WF centre and spread 1 ( 1.930804, 1.930804, 1.930804 ) 1.55646684
WF centre and spread 2 ( 1.930804, 1.930804, 1.930804 ) 1.55646693
WF centre and spread 3 ( 1.930804, 1.930804, 1.930804 ) 1.55646690
Sum of centres and spreads ( 5.792411, 5.792411, 5.792411 ) 4.66940067
27 0.000E+00 0.0000000014 4.6694006693 0.99 <-- CONV
O_D= 0.0000000 O_OD= 0.0040433 O_TOT= 4.6694007 <-- SPRD
Delta: O_D= -0.5479738E-19 O_OD= -0.3469447E-17 O_TOT= 0.0000000E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 28
WF centre and spread 1 ( 1.930804, 1.930804, 1.930804 ) 1.55646684
WF centre and spread 2 ( 1.930804, 1.930804, 1.930804 ) 1.55646693
WF centre and spread 3 ( 1.930804, 1.930804, 1.930804 ) 1.55646690
Sum of centres and spreads ( 5.792411, 5.792411, 5.792411 ) 4.66940067
28 0.000E+00 0.0000000013 4.6694006693 1.00 <-- CONV
O_D= 0.0000000 O_OD= 0.0040433 O_TOT= 4.6694007 <-- SPRD
Delta: O_D= -0.4660163E-19 O_OD= -0.6938894E-17 O_TOT= 0.0000000E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 29
WF centre and spread 1 ( 1.930804, 1.930804, 1.930804 ) 1.55646684
WF centre and spread 2 ( 1.930804, 1.930804, 1.930804 ) 1.55646693
WF centre and spread 3 ( 1.930804, 1.930804, 1.930804 ) 1.55646690
Sum of centres and spreads ( 5.792411, 5.792411, 5.792411 ) 4.66940067
29 0.000E+00 0.0000000012 4.6694006693 1.00 <-- CONV
O_D= 0.0000000 O_OD= 0.0040433 O_TOT= 4.6694007 <-- SPRD
Delta: O_D= -0.3965576E-19 O_OD= 0.1734723E-17 O_TOT= 0.0000000E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 30
WF centre and spread 1 ( 1.930804, 1.930804, 1.930804 ) 1.55646684
WF centre and spread 2 ( 1.930804, 1.930804, 1.930804 ) 1.55646693
WF centre and spread 3 ( 1.930804, 1.930804, 1.930804 ) 1.55646690
Sum of centres and spreads ( 5.792411, 5.792411, 5.792411 ) 4.66940067
30 0.000E+00 0.0000000011 4.6694006693 1.00 <-- CONV
O_D= 0.0000000 O_OD= 0.0040433 O_TOT= 4.6694007 <-- SPRD
Delta: O_D= -0.3376024E-19 O_OD= -0.3469447E-17 O_TOT= 0.0000000E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 31
WF centre and spread 1 ( 1.930804, 1.930804, 1.930804 ) 1.55646684
WF centre and spread 2 ( 1.930804, 1.930804, 1.930804 ) 1.55646693
WF centre and spread 3 ( 1.930804, 1.930804, 1.930804 ) 1.55646690
Sum of centres and spreads ( 5.792411, 5.792411, 5.792411 ) 4.66940067
31 0.000E+00 0.0000000010 4.6694006693 1.00 <-- CONV
O_D= 0.0000000 O_OD= 0.0040433 O_TOT= 4.6694007 <-- SPRD
Delta: O_D= -0.2875831E-19 O_OD= 0.8673617E-17 O_TOT= 0.0000000E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 32
WF centre and spread 1 ( 1.930804, 1.930804, 1.930804 ) 1.55646684
WF centre and spread 2 ( 1.930804, 1.930804, 1.930804 ) 1.55646693
WF centre and spread 3 ( 1.930804, 1.930804, 1.930804 ) 1.55646690
Sum of centres and spreads ( 5.792411, 5.792411, 5.792411 ) 4.66940067
32 0.000E+00 0.0000000010 4.6694006693 1.00 <-- CONV
O_D= 0.0000000 O_OD= 0.0040433 O_TOT= 4.6694007 <-- SPRD
Delta: O_D= -0.2451888E-19 O_OD= 0.5204170E-17 O_TOT= 0.0000000E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 33
WF centre and spread 1 ( 1.930804, 1.930804, 1.930804 ) 1.55646684
WF centre and spread 2 ( 1.930804, 1.930804, 1.930804 ) 1.55646693
WF centre and spread 3 ( 1.930804, 1.930804, 1.930804 ) 1.55646690
Sum of centres and spreads ( 5.792411, 5.792411, 5.792411 ) 4.66940067
33 0.000E+00 0.0000000009 4.6694006693 1.00 <-- CONV
O_D= 0.0000000 O_OD= 0.0040433 O_TOT= 4.6694007 <-- SPRD
Delta: O_D= -0.2091457E-19 O_OD= 0.2602085E-17 O_TOT= 0.0000000E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 34
WF centre and spread 1 ( 1.930804, 1.930804, 1.930804 ) 1.55646684
WF centre and spread 2 ( 1.930804, 1.930804, 1.930804 ) 1.55646693
WF centre and spread 3 ( 1.930804, 1.930804, 1.930804 ) 1.55646690
Sum of centres and spreads ( 5.792411, 5.792411, 5.792411 ) 4.66940067
34 0.000E+00 0.0000000008 4.6694006693 1.00 <-- CONV
O_D= 0.0000000 O_OD= 0.0040433 O_TOT= 4.6694007 <-- SPRD
Delta: O_D= -0.1785813E-19 O_OD= -0.2602085E-17 O_TOT= 0.0000000E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 35
WF centre and spread 1 ( 1.930804, 1.930804, 1.930804 ) 1.55646684
WF centre and spread 2 ( 1.930804, 1.930804, 1.930804 ) 1.55646693
WF centre and spread 3 ( 1.930804, 1.930804, 1.930804 ) 1.55646690
Sum of centres and spreads ( 5.792411, 5.792411, 5.792411 ) 4.66940067
35 0.000E+00 0.0000000008 4.6694006693 1.00 <-- CONV
O_D= 0.0000000 O_OD= 0.0040433 O_TOT= 4.6694007 <-- SPRD
Delta: O_D= -0.1525893E-19 O_OD= -0.6071532E-17 O_TOT= 0.0000000E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 36
WF centre and spread 1 ( 1.930804, 1.930804, 1.930804 ) 1.55646684
WF centre and spread 2 ( 1.930804, 1.930804, 1.930804 ) 1.55646693
WF centre and spread 3 ( 1.930804, 1.930804, 1.930804 ) 1.55646690
Sum of centres and spreads ( 5.792411, 5.792411, 5.792411 ) 4.66940067
36 0.000E+00 0.0000000007 4.6694006693 1.00 <-- CONV
O_D= 0.0000000 O_OD= 0.0040433 O_TOT= 4.6694007 <-- SPRD
Delta: O_D= -0.1305267E-19 O_OD= -0.6071532E-17 O_TOT= 0.0000000E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 37
WF centre and spread 1 ( 1.930804, 1.930804, 1.930804 ) 1.55646684
WF centre and spread 2 ( 1.930804, 1.930804, 1.930804 ) 1.55646693
WF centre and spread 3 ( 1.930804, 1.930804, 1.930804 ) 1.55646690
Sum of centres and spreads ( 5.792411, 5.792411, 5.792411 ) 4.66940067
37 0.000E+00 0.0000000006 4.6694006693 1.00 <-- CONV
O_D= 0.0000000 O_OD= 0.0040433 O_TOT= 4.6694007 <-- SPRD
Delta: O_D= -0.1117397E-19 O_OD= -0.6938894E-17 O_TOT= 0.0000000E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 38
WF centre and spread 1 ( 1.930804, 1.930804, 1.930804 ) 1.55646684
WF centre and spread 2 ( 1.930804, 1.930804, 1.930804 ) 1.55646693
WF centre and spread 3 ( 1.930804, 1.930804, 1.930804 ) 1.55646690
Sum of centres and spreads ( 5.792411, 5.792411, 5.792411 ) 4.66940067
38 0.000E+00 0.0000000006 4.6694006693 1.00 <-- CONV
O_D= 0.0000000 O_OD= 0.0040433 O_TOT= 4.6694007 <-- SPRD
Delta: O_D= -0.9576313E-20 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 39
WF centre and spread 1 ( 1.930804, 1.930804, 1.930804 ) 1.55646684
WF centre and spread 2 ( 1.930804, 1.930804, 1.930804 ) 1.55646693
WF centre and spread 3 ( 1.930804, 1.930804, 1.930804 ) 1.55646690
Sum of centres and spreads ( 5.792411, 5.792411, 5.792411 ) 4.66940067
39 0.000E+00 0.0000000006 4.6694006693 1.00 <-- CONV
O_D= 0.0000000 O_OD= 0.0040433 O_TOT= 4.6694007 <-- SPRD
Delta: O_D= -0.8218199E-20 O_OD= -0.8673617E-18 O_TOT= 0.0000000E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 40
WF centre and spread 1 ( 1.930804, 1.930804, 1.930804 ) 1.55646684
WF centre and spread 2 ( 1.930804, 1.930804, 1.930804 ) 1.55646693
WF centre and spread 3 ( 1.930804, 1.930804, 1.930804 ) 1.55646690
Sum of centres and spreads ( 5.792411, 5.792411, 5.792411 ) 4.66940067
40 0.000E+00 0.0000000005 4.6694006693 1.00 <-- CONV
O_D= 0.0000000 O_OD= 0.0040433 O_TOT= 4.6694007 <-- SPRD
Delta: O_D= -0.7060211E-20 O_OD= -0.7806256E-17 O_TOT= 0.0000000E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 41
WF centre and spread 1 ( 1.930804, 1.930804, 1.930804 ) 1.55646684
WF centre and spread 2 ( 1.930804, 1.930804, 1.930804 ) 1.55646693
WF centre and spread 3 ( 1.930804, 1.930804, 1.930804 ) 1.55646690
Sum of centres and spreads ( 5.792411, 5.792411, 5.792411 ) 4.66940067
41 0.000E+00 0.0000000005 4.6694006693 1.00 <-- CONV
O_D= 0.0000000 O_OD= 0.0040433 O_TOT= 4.6694007 <-- SPRD
Delta: O_D= -0.6073617E-20 O_OD= 0.1734723E-17 O_TOT= 0.0000000E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 42
WF centre and spread 1 ( 1.930804, 1.930804, 1.930804 ) 1.55646684
WF centre and spread 2 ( 1.930804, 1.930804, 1.930804 ) 1.55646693
WF centre and spread 3 ( 1.930804, 1.930804, 1.930804 ) 1.55646690
Sum of centres and spreads ( 5.792411, 5.792411, 5.792411 ) 4.66940067
42 0.000E+00 0.0000000004 4.6694006693 1.00 <-- CONV
O_D= 0.0000000 O_OD= 0.0040433 O_TOT= 4.6694007 <-- SPRD
Delta: O_D= -0.5231377E-20 O_OD= 0.3469447E-17 O_TOT= 0.0000000E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 43
WF centre and spread 1 ( 1.930804, 1.930804, 1.930804 ) 1.55646684
WF centre and spread 2 ( 1.930804, 1.930804, 1.930804 ) 1.55646693
WF centre and spread 3 ( 1.930804, 1.930804, 1.930804 ) 1.55646690
Sum of centres and spreads ( 5.792411, 5.792411, 5.792411 ) 4.66940067
43 0.000E+00 0.0000000004 4.6694006693 1.00 <-- CONV
O_D= 0.0000000 O_OD= 0.0040433 O_TOT= 4.6694007 <-- SPRD
Delta: O_D= -0.4513981E-20 O_OD= 0.8673617E-17 O_TOT= 0.0000000E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 44
WF centre and spread 1 ( 1.930804, 1.930804, 1.930804 ) 1.55646684
WF centre and spread 2 ( 1.930804, 1.930804, 1.930804 ) 1.55646693
WF centre and spread 3 ( 1.930804, 1.930804, 1.930804 ) 1.55646690
Sum of centres and spreads ( 5.792411, 5.792411, 5.792411 ) 4.66940067
44 0.000E+00 0.0000000004 4.6694006693 1.00 <-- CONV
O_D= 0.0000000 O_OD= 0.0040433 O_TOT= 4.6694007 <-- SPRD
Delta: O_D= -0.3900794E-20 O_OD= 0.1734723E-17 O_TOT= 0.0000000E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 45
WF centre and spread 1 ( 1.930804, 1.930804, 1.930804 ) 1.55646684
WF centre and spread 2 ( 1.930804, 1.930804, 1.930804 ) 1.55646693
WF centre and spread 3 ( 1.930804, 1.930804, 1.930804 ) 1.55646690
Sum of centres and spreads ( 5.792411, 5.792411, 5.792411 ) 4.66940067
45 0.000E+00 0.0000000004 4.6694006693 1.00 <-- CONV
O_D= 0.0000000 O_OD= 0.0040433 O_TOT= 4.6694007 <-- SPRD
Delta: O_D= -0.3375813E-20 O_OD= -0.7806256E-17 O_TOT= 0.0000000E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 46
WF centre and spread 1 ( 1.930804, 1.930804, 1.930804 ) 1.55646684
WF centre and spread 2 ( 1.930804, 1.930804, 1.930804 ) 1.55646693
WF centre and spread 3 ( 1.930804, 1.930804, 1.930804 ) 1.55646690
Sum of centres and spreads ( 5.792411, 5.792411, 5.792411 ) 4.66940067
46 0.000E+00 0.0000000003 4.6694006693 1.00 <-- CONV
O_D= 0.0000000 O_OD= 0.0040433 O_TOT= 4.6694007 <-- SPRD
Delta: O_D= -0.2925676E-20 O_OD= 0.4336809E-17 O_TOT= 0.0000000E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 47
WF centre and spread 1 ( 1.930804, 1.930804, 1.930804 ) 1.55646684
WF centre and spread 2 ( 1.930804, 1.930804, 1.930804 ) 1.55646693
WF centre and spread 3 ( 1.930804, 1.930804, 1.930804 ) 1.55646690
Sum of centres and spreads ( 5.792411, 5.792411, 5.792411 ) 4.66940067
47 0.000E+00 0.0000000003 4.6694006693 1.00 <-- CONV
O_D= 0.0000000 O_OD= 0.0040433 O_TOT= 4.6694007 <-- SPRD
Delta: O_D= -0.2544513E-20 O_OD= 0.3469447E-17 O_TOT= 0.0000000E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 48
WF centre and spread 1 ( 1.930804, 1.930804, 1.930804 ) 1.55646684
WF centre and spread 2 ( 1.930804, 1.930804, 1.930804 ) 1.55646693
WF centre and spread 3 ( 1.930804, 1.930804, 1.930804 ) 1.55646690
Sum of centres and spreads ( 5.792411, 5.792411, 5.792411 ) 4.66940067
48 0.000E+00 0.0000000003 4.6694006693 1.00 <-- CONV
O_D= 0.0000000 O_OD= 0.0040433 O_TOT= 4.6694007 <-- SPRD
Delta: O_D= -0.2216232E-20 O_OD= -0.6938894E-17 O_TOT= 0.0000000E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 49
WF centre and spread 1 ( 1.930804, 1.930804, 1.930804 ) 1.55646684
WF centre and spread 2 ( 1.930804, 1.930804, 1.930804 ) 1.55646693
WF centre and spread 3 ( 1.930804, 1.930804, 1.930804 ) 1.55646690
Sum of centres and spreads ( 5.792411, 5.792411, 5.792411 ) 4.66940067