[Wannier] disentanglement convergence and frozen window
Elias Assmann
elias.assmann at gmail.com
Thu Feb 19 18:12:52 CET 2015
Hi,
I have a calculation where I find that disentanglement does not
converge when I use a frozen window. Without the frozen window,
disentanglement converges quickly:
+---------------------------------------------------------------------+<--
DIS
| Iter Omega_I(i-1) Omega_I(i) Delta (frac.) Time
|<-- DIS
+---------------------------------------------------------------------+<--
DIS
1 15.18420341 13.87841728 9.409E-02 1.42
<-- DIS
2 14.48064415 13.51066622 7.179E-02 1.55
<-- DIS
3 13.96026696 13.24672414 5.387E-02 1.69
<-- DIS
4 13.57678297 13.04599162 4.069E-02 1.82
<-- DIS
…
116 12.23570367 12.23570367 8.045E-11 16.87
<-- DIS
117 12.23570367 12.23570367 6.777E-11 17.01
<-- DIS
118 12.23570367 12.23570367 5.708E-11 17.14
<-- DIS
119 12.23570367 12.23570367 4.809E-11 17.27
<-- DIS
(The complete ‘wout’ file is attached.) But when I turn the frozen
window on, the procedure seems to get stuck in a loop until it runs
out of iterations:
+---------------------------------------------------------------------+<--
DIS
| Iter Omega_I(i-1) Omega_I(i) Delta (frac.) Time
|<-- DIS
+---------------------------------------------------------------------+<--
DIS
1 12.67123899 12.48798995 1.467E-02 1.37
<-- DIS
2 12.54971488 12.44729442 8.228E-03 1.47
<-- DIS
3 12.49131486 12.42411347 5.409E-03 1.57
<-- DIS
4 12.45357352 12.41102843 3.428E-03 1.68
<-- DIS
…
997 12.39231118 12.39299287 -5.501E-05 106.04
<-- DIS
998 12.39231119 12.39299288 -5.501E-05 106.15
<-- DIS
999 12.39231118 12.39299287 -5.501E-05 106.26
<-- DIS
1000 12.39231119 12.39299288 -5.501E-05 106.36
<-- DIS
I tried making the frozen window smaller, but the end result is the
same.
Also, I have a little trouble understanding the output. I would have
expected “Omega_I(i)” in one row to be equal to “Omega_I(i-1)” in the
next row. And if the spread oscillates, why is Delta always negative?
I have actually posted about this calculation before:
<http://mailman.qe-forge.org/pipermail/wannier/2014-June/000806.html>.
The problem was that I cannot get a good Wannier projection on an
N×N×N k-mesh with N even.
I am revisiting it now because for my current application I need the
even-N (specifically, power-of-2) k-mesh. I noticed that an extrinsic
band touches my target bands just at the R-point of the BZ (0.5, 0.5,
0.5); and that R is included in even-N but not odd-N k-meshes. So I
tried to use disentanglement with that one extra band.
But disentanglement does not help. The Wannierization seems to have
the same problems in all the cases.
Finally, I tried including another band in the disentanglement. In
this case, disentanglement does converge nicely, but the
Wannierization is not satisfactory either.
Elias
PS: The immediate motive for this post was that I was the puzzling
behavior of the disentanglement. But obviously I would also be
grateful for any other hints on how to converge the even-N
calculation.
--
Elias Assmann
Institute of Solid State Physics
Vienna University of Technology
<http://www.ifp.tuwien.ac.at/cms/>
-------------- next part --------------
+---------------------------------------------------+
| |
| WANNIER90 |
| |
+---------------------------------------------------+
| |
| Welcome to the Maximally-Localized |
| Generalized Wannier Functions code |
| http://www.wannier.org |
| |
| Wannier90 v2.0 Authors: |
| Arash A. Mostofi (Imperial College London) |
| Giovanni Pizzi (EPFL) |
| Ivo Souza (Universidad del Pais Vasco) |
| Jonathan R. Yates (University of Oxford) |
| |
| Wannier90 Contributors: |
| Young-Su Lee (KIST, S. Korea) |
| Matthew Shelley (Imperial College London) |
| Nicolas Poilvert (Harvard) |
| |
| Wannier77 Authors: |
| Nicola Marzari (EPFL) |
| Ivo Souza (Universidad del Pais Vasco) |
| 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) 1996-2013 |
| A. A. Mostofi, J. R. Yates, Y.-S. Lee, |
| I. Souza, D. Vanderbilt and N. Marzari |
| |
| Release: 2.0 14th October 2013 |
| |
| 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 19Feb2015 at 16:54:53 |
+---------------------------------------------------+
******************************************************************************
* -> Using CODATA 2006 constant values *
* (http://physics.nist.gov/cuu/Constants/index.html) *
* -> Using Bohr value from CODATA *
******************************************************************************
------
SYSTEM
------
Lattice Vectors (Ang)
a_1 3.842514 0.000000 0.000000
a_2 0.000000 3.842514 0.000000
a_3 0.000000 0.000000 3.842514
Unit Cell Volume: 56.73441 (Ang^3)
Reciprocal-Space Vectors (Ang^-1)
b_1 1.635175 0.000000 0.000000
b_2 0.000000 1.635175 0.000000
b_3 0.000000 0.000000 1.635175
*----------------------------------------------------------------------------*
| Site Fractional Coordinate Cartesian Coordinate (Ang) |
+----------------------------------------------------------------------------+
| 1 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 |
| 2 1 0.50000 0.50000 0.50000 | 1.92126 1.92126 1.92126 |
| 3 1 0.00000 0.50000 0.50000 | 0.00000 1.92126 1.92126 |
| 4 1 0.50000 0.00000 0.50000 | 1.92126 0.00000 1.92126 |
| 5 1 0.50000 0.50000 0.00000 | 1.92126 1.92126 0.00000 |
*----------------------------------------------------------------------------*
------------
K-POINT GRID
------------
Grid size = 8 x 8 x 8 Total points = 512
*---------------------------------- MAIN ------------------------------------*
| Number of Wannier Functions : 14 |
| Number of input Bloch states : 15 |
| Output verbosity (1=low, 5=high) : 1 |
| Timing Level (1=low, 5=high) : 1 |
| Optimisation (0=memory, 3=speed) : 3 |
| Length Unit : Ang |
| Post-processing setup (write *.nnkp) : F |
| Using Gamma-only branch of algorithms : F |
*----------------------------------------------------------------------------*
*------------------------------- WANNIERISE ---------------------------------*
| Total number of iterations : 10000 |
| Number of CG steps before reset : 5 |
| Trial step length for line search : 2.000 |
| Convergence tolerence : 0.100E-09 |
| Convergence window : 5 |
| Iterations between writing output : 100 |
| 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 : 10000 |
| Mixing ratio : 0.500 |
| Convergence tolerence : 1.000E-10 |
| Convergence window : 5 |
*----------------------------------------------------------------------------*
*-------------------------------- PLOTTING ----------------------------------*
| Plotting interpolated bandstructure : T |
| Number of K-path sections : 8 |
| Divisions along first K-path section : 50 |
| Output format : gnuplot |
| Output mode : s-k |
*----------------------------------------------------------------------------*
| K-space path sections: |
| From: R 0.500 0.500 0.500 To: L 0.280 0.280 0.280 |
| From: L 0.280 0.280 0.280 To: G 0.000 0.000 0.000 |
| From: G 0.000 0.000 0.000 To: D 0.250 0.000 0.000 |
| From: D 0.250 0.000 0.000 To: X 0.500 0.000 0.000 |
| From: X 0.500 0.000 0.000 To: Z 0.500 0.250 0.000 |
| From: Z 0.500 0.250 0.000 To: M 0.500 0.500 0.000 |
| From: M 0.500 0.500 0.000 To: S 0.250 0.250 0.000 |
| From: S 0.250 0.250 0.000 To: G 0.000 0.000 0.000 |
*----------------------------------------------------------------------------*
| Plotting Hamiltonian in WF basis : T |
*----------------------------------------------------------------------------*
Time to read parameters 0.039 (sec)
*---------------------------------- K-MESH ----------------------------------*
+----------------------------------------------------------------------------+
| Distance to Nearest-Neighbour Shells |
| ------------------------------------ |
| Shell Distance (Ang^-1) Multiplicity |
| ----- ----------------- ------------ |
| 1 0.204397 6 |
| 2 0.289061 12 |
| 3 0.354026 8 |
| 4 0.408794 6 |
| 5 0.457045 24 |
| 6 0.500668 24 |
| 7 0.578122 12 |
| 8 0.613191 30 |
| 9 0.646360 24 |
| 10 0.677908 24 |
| 11 0.708052 8 |
| 12 0.736964 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 0.000000 0.000000 0.204397 11.967991 |
| 2 0.000000 0.204397 0.000000 11.967991 |
| 3 0.204397 0.000000 0.000000 11.967991 |
| 4 0.000000 0.000000 -0.204397 11.967991 |
| 5 0.000000 -0.204397 0.000000 11.967991 |
| 6 -0.204397 0.000000 0.000000 11.967991 |
+----------------------------------------------------------------------------+
| b_k Directions (Ang^-1) |
| ----------------------- |
| No. x y z |
| --- -------------------------------- |
| 1 0.000000 0.000000 0.204397 |
| 2 0.000000 0.204397 0.000000 |
| 3 0.204397 0.000000 0.000000 |
+----------------------------------------------------------------------------+
*============================================================================*
| MEMORY ESTIMATE |
| Maximum RAM allocated during each phase of the calculation |
*============================================================================*
| Disentanglement 24.89 Mb |
| Wannierise: 28.02 Mb |
*----------------------------------------------------------------------------*
Starting a new Wannier90 calculation ...
Time to get kmesh 0.321 (sec)
Reading overlaps from W14_k8.mmn : SrVO3
Reading projections from W14_k8.amn : SrVO3
Time to read overlaps 0.807 (sec)
*------------------------------- DISENTANGLE --------------------------------*
+----------------------------------------------------------------------------+
| Energy Windows |
| --------------- |
| Outer: -7.25561 to 6.38241 (eV) |
| No frozen states were specified |
+----------------------------------------------------------------------------+
Number of target bands to extract: 14
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 15.18420341 13.87841728 9.409E-02 1.42 <-- DIS
2 14.48064415 13.51066622 7.179E-02 1.55 <-- DIS
3 13.96026696 13.24672414 5.387E-02 1.69 <-- DIS
4 13.57678297 13.04599162 4.069E-02 1.82 <-- DIS
5 13.29071099 12.88998820 3.109E-02 1.96 <-- DIS
6 13.07409617 12.76703047 2.405E-02 2.09 <-- DIS
7 12.90764871 12.66913932 1.883E-02 2.22 <-- DIS
8 12.77804881 12.59060540 1.489E-02 2.36 <-- DIS
9 12.67598745 12.52721874 1.188E-02 2.49 <-- DIS
10 12.59484538 12.47580334 9.542E-03 2.63 <-- DIS
11 12.52982478 12.43392375 7.713E-03 2.76 <-- DIS
12 12.47738199 12.39968898 6.266E-03 2.89 <-- DIS
13 12.43485423 12.37161623 5.112E-03 3.03 <-- DIS
14 12.40021010 12.34853336 4.185E-03 3.16 <-- DIS
15 12.37187958 12.32950741 3.437E-03 3.30 <-- DIS
16 12.34863588 12.31379149 2.830E-03 3.43 <-- DIS
17 12.32951148 12.30078468 2.335E-03 3.56 <-- DIS
18 12.31373740 12.29000133 1.931E-03 3.70 <-- DIS
19 12.30069841 12.28104742 1.600E-03 3.83 <-- DIS
20 12.28989955 12.27360215 1.328E-03 3.97 <-- DIS
21 12.28094070 12.26740351 1.104E-03 4.10 <-- DIS
22 12.27349700 12.26223688 9.183E-04 4.23 <-- DIS
23 12.26730379 12.25792603 7.650E-04 4.37 <-- DIS
24 12.26214469 12.25432588 6.380E-04 4.51 <-- DIS
25 12.25784234 12.25131675 5.326E-04 4.64 <-- DIS
26 12.25425091 12.24879973 4.450E-04 4.78 <-- DIS
27 12.25125029 12.24669291 3.721E-04 4.91 <-- DIS
28 12.24874128 12.24492837 3.114E-04 5.05 <-- DIS
29 12.24664184 12.24344969 2.607E-04 5.18 <-- DIS
30 12.24488399 12.24220994 2.184E-04 5.32 <-- DIS
31 12.24341128 12.24117006 1.831E-04 5.45 <-- DIS
32 12.24217682 12.24029747 1.535E-04 5.59 <-- DIS
33 12.24114159 12.23956500 1.288E-04 5.72 <-- DIS
34 12.24027306 12.23894994 1.081E-04 5.86 <-- DIS
35 12.23954411 12.23843333 9.076E-05 5.99 <-- DIS
36 12.23893210 12.23799928 7.622E-05 6.13 <-- DIS
37 12.23841812 12.23763453 6.403E-05 6.26 <-- DIS
38 12.23798634 12.23732794 5.380E-05 6.40 <-- DIS
39 12.23762352 12.23707019 4.522E-05 6.53 <-- DIS
40 12.23731859 12.23685345 3.801E-05 6.66 <-- DIS
41 12.23706225 12.23667119 3.196E-05 6.80 <-- DIS
42 12.23684673 12.23651788 2.687E-05 6.93 <-- DIS
43 12.23666549 12.23638892 2.260E-05 7.06 <-- DIS
44 12.23651306 12.23628042 1.901E-05 7.20 <-- DIS
45 12.23638483 12.23618913 1.599E-05 7.33 <-- DIS
46 12.23627697 12.23611232 1.346E-05 7.47 <-- DIS
47 12.23618621 12.23604767 1.132E-05 7.60 <-- DIS
48 12.23610985 12.23599327 9.528E-06 7.73 <-- DIS
49 12.23604559 12.23594748 8.018E-06 7.87 <-- DIS
50 12.23599151 12.23590893 6.748E-06 8.00 <-- DIS
51 12.23594599 12.23587649 5.680E-06 8.14 <-- DIS
52 12.23590768 12.23584918 4.781E-06 8.27 <-- DIS
53 12.23587543 12.23582619 4.025E-06 8.41 <-- DIS
54 12.23584829 12.23580683 3.388E-06 8.54 <-- DIS
55 12.23582543 12.23579053 2.852E-06 8.67 <-- DIS
56 12.23580620 12.23577681 2.401E-06 8.81 <-- DIS
57 12.23579000 12.23576526 2.022E-06 8.94 <-- DIS
58 12.23577636 12.23575553 1.702E-06 9.08 <-- DIS
59 12.23576488 12.23574734 1.433E-06 9.21 <-- DIS
60 12.23575521 12.23574045 1.207E-06 9.34 <-- DIS
61 12.23574707 12.23573464 1.016E-06 9.48 <-- DIS
62 12.23574022 12.23572975 8.556E-07 9.61 <-- DIS
63 12.23573445 12.23572563 7.205E-07 9.75 <-- DIS
64 12.23572959 12.23572217 6.067E-07 9.88 <-- DIS
65 12.23572550 12.23571925 5.109E-07 10.02 <-- DIS
66 12.23572205 12.23571679 4.302E-07 10.15 <-- DIS
67 12.23571915 12.23571472 3.623E-07 10.29 <-- DIS
68 12.23571670 12.23571297 3.051E-07 10.42 <-- DIS
69 12.23571465 12.23571150 2.569E-07 10.56 <-- DIS
70 12.23571291 12.23571027 2.164E-07 10.69 <-- DIS
71 12.23571145 12.23570922 1.822E-07 10.82 <-- DIS
72 12.23571022 12.23570835 1.535E-07 10.96 <-- DIS
73 12.23570919 12.23570761 1.292E-07 11.09 <-- DIS
74 12.23570832 12.23570699 1.088E-07 11.23 <-- DIS
75 12.23570758 12.23570646 9.167E-08 11.36 <-- DIS
76 12.23570697 12.23570602 7.720E-08 11.50 <-- DIS
77 12.23570644 12.23570565 6.502E-08 11.63 <-- DIS
78 12.23570601 12.23570534 5.476E-08 11.76 <-- DIS
79 12.23570564 12.23570507 4.612E-08 11.90 <-- DIS
80 12.23570533 12.23570485 3.884E-08 12.03 <-- DIS
81 12.23570506 12.23570466 3.271E-08 12.17 <-- DIS
82 12.23570484 12.23570451 2.755E-08 12.30 <-- DIS
83 12.23570466 12.23570437 2.320E-08 12.44 <-- DIS
84 12.23570450 12.23570426 1.954E-08 12.57 <-- DIS
85 12.23570437 12.23570417 1.646E-08 12.70 <-- DIS
86 12.23570426 12.23570409 1.386E-08 12.84 <-- DIS
87 12.23570416 12.23570402 1.168E-08 12.97 <-- DIS
88 12.23570409 12.23570396 9.834E-09 13.11 <-- DIS
89 12.23570402 12.23570392 8.283E-09 13.24 <-- DIS
90 12.23570396 12.23570388 6.976E-09 13.37 <-- DIS
91 12.23570392 12.23570384 5.876E-09 13.51 <-- DIS
92 12.23570388 12.23570382 4.949E-09 13.64 <-- DIS
93 12.23570384 12.23570379 4.168E-09 13.78 <-- DIS
94 12.23570381 12.23570377 3.511E-09 13.91 <-- DIS
95 12.23570379 12.23570376 2.957E-09 14.05 <-- DIS
96 12.23570377 12.23570374 2.491E-09 14.18 <-- DIS
97 12.23570375 12.23570373 2.098E-09 14.32 <-- DIS
98 12.23570374 12.23570372 1.767E-09 14.45 <-- DIS
99 12.23570373 12.23570371 1.488E-09 14.58 <-- DIS
100 12.23570372 12.23570370 1.253E-09 14.72 <-- DIS
101 12.23570371 12.23570370 1.056E-09 14.85 <-- DIS
102 12.23570370 12.23570369 8.892E-10 14.99 <-- DIS
103 12.23570370 12.23570369 7.490E-10 15.12 <-- DIS
104 12.23570369 12.23570368 6.309E-10 15.26 <-- DIS
105 12.23570369 12.23570368 5.314E-10 15.39 <-- DIS
106 12.23570368 12.23570368 4.476E-10 15.52 <-- DIS
107 12.23570368 12.23570368 3.770E-10 15.66 <-- DIS
108 12.23570368 12.23570367 3.175E-10 15.79 <-- DIS
109 12.23570368 12.23570367 2.675E-10 15.93 <-- DIS
110 12.23570367 12.23570367 2.253E-10 16.06 <-- DIS
111 12.23570367 12.23570367 1.897E-10 16.20 <-- DIS
112 12.23570367 12.23570367 1.598E-10 16.33 <-- DIS
113 12.23570367 12.23570367 1.346E-10 16.47 <-- DIS
114 12.23570367 12.23570367 1.134E-10 16.60 <-- DIS
115 12.23570367 12.23570367 9.551E-11 16.73 <-- DIS
116 12.23570367 12.23570367 8.045E-11 16.87 <-- DIS
117 12.23570367 12.23570367 6.777E-11 17.01 <-- DIS
118 12.23570367 12.23570367 5.708E-11 17.14 <-- DIS
119 12.23570367 12.23570367 4.809E-11 17.27 <-- DIS
<<< Delta < 1.000E-10 over 5 iterations >>>
<<< Disentanglement convergence criteria satisfied >>>
Final Omega_I 12.23570367 (Ang^2)
+----------------------------------------------------------------------------+
Time to disentangle bands 16.382 (sec)
Writing checkpoint file W14_k8.chk... done
*------------------------------- WANNIERISE ---------------------------------*
+--------------------------------------------------------------------+<-- CONV
| Iter Delta Spread RMS Gradient Spread (Ang^2) Time |<-- CONV
+--------------------------------------------------------------------+<-- CONV
------------------------------------------------------------------------------
Initial State
WF centre and spread 1 ( -1.921257, -1.921257, -1.921257 ) 0.74488031
WF centre and spread 2 ( -1.921257, -1.921257, -1.921257 ) 0.74501834
WF centre and spread 3 ( -1.921257, -1.921257, -1.921257 ) 0.74544478
WF centre and spread 4 ( -1.921257, -1.921253, -1.921253 ) 0.95244950
WF centre and spread 5 ( -1.921257, -1.921304, -1.921296 ) 0.95284461
WF centre and spread 6 ( 0.000000, -1.921270, -1.921268 ) 0.89924921
WF centre and spread 7 ( 0.000000, -1.921257, -1.921257 ) 0.98344231
WF centre and spread 8 ( 0.000000, -1.921257, -1.921257 ) 0.98303748
WF centre and spread 9 ( -1.921257, -0.000008, -1.921251 ) 0.89933007
WF centre and spread 10 ( -1.921257, 0.000000, -1.921257 ) 0.98320425
WF centre and spread 11 ( -1.921257, 0.000000, -1.921257 ) 0.98295269
WF centre and spread 12 ( -1.921257, -1.921250, -0.000007 ) 0.89931126
WF centre and spread 13 ( -1.921257, -1.921257, 0.000000 ) 0.98296311
WF centre and spread 14 ( -1.921257, -1.921257, 0.000000 ) 0.98313230
Sum of centres and spreads (-21.133830,-21.133887,-21.133876 ) 12.73726023
0 0.127E+02 0.0000000000 12.7372602333 17.59 <-- CONV
O_D= 0.0000011 O_OD= 0.5015555 O_TOT= 12.7372602 <-- SPRD
------------------------------------------------------------------------------
Cycle: 1
WF centre and spread 1 ( -1.921257, -1.921257, -1.921257 ) 0.74537463
WF centre and spread 2 ( -1.921257, -1.921257, -1.921257 ) 0.74536006
WF centre and spread 3 ( -1.921257, -1.921257, -1.921257 ) 0.74577851
WF centre and spread 4 ( -1.921257, -1.891177, -1.891198 ) 1.91900142
WF centre and spread 5 ( -1.921257, -1.920933, -1.921153 ) 0.99653152
WF centre and spread 6 ( 0.000000, -1.921248, -1.921251 ) 0.84781059
WF centre and spread 7 ( 0.000000, -1.921257, -1.921257 ) 0.98436142
WF centre and spread 8 ( 0.000000, -1.921257, -1.921257 ) 0.98395355
WF centre and spread 9 ( -1.921257, 0.000000, -1.921255 ) 0.84799301
WF centre and spread 10 ( -1.921257, 0.000000, -1.921257 ) 0.98432172
WF centre and spread 11 ( -1.921257, 0.000000, -1.921257 ) 0.98410534
WF centre and spread 12 ( -1.921257, -1.921255, 0.000000 ) 0.84812742
WF centre and spread 13 ( -1.921257, -1.921257, 0.000000 ) 0.98407388
WF centre and spread 14 ( -1.921257, -1.921257, 0.000000 ) 0.98427898
Sum of centres and spreads (-21.133830,-21.103414,-21.103659 ) 13.60107204
1 0.864E+00 0.1361462515 13.6010720418 17.84 <-- CONV
O_D= 0.9233694 O_OD= 0.4419989 O_TOT= 13.6010720 <-- SPRD
Delta: O_D= 0.9233683E+00 O_OD= -0.5955652E-01 O_TOT= 0.8638118E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 100
WF centre and spread 1 ( -1.921257, -1.921261, -1.921260 ) 0.74415661
WF centre and spread 2 ( -1.921257, -1.921257, -1.921258 ) 0.74428068
WF centre and spread 3 ( -1.921257, -1.921258, -1.921257 ) 0.74470415
WF centre and spread 4 ( -1.921257, -1.914650, -1.908734 ) 1.08903247
WF centre and spread 5 ( -1.921257, -1.915115, -1.918775 ) 1.01617019
WF centre and spread 6 ( 0.000000, -1.921244, -1.921281 ) 0.83778998
WF centre and spread 7 ( 0.000000, -1.921258, -1.921257 ) 0.98314757
WF centre and spread 8 ( 0.000000, -1.921257, -1.921259 ) 0.98274074
WF centre and spread 9 ( -1.921257, 0.000044, -1.921200 ) 0.84514256
WF centre and spread 10 ( -1.921257, -0.000001, -1.921257 ) 0.98291540
WF centre and spread 11 ( -1.921257, 0.000002, -1.921259 ) 0.98268992
WF centre and spread 12 ( -1.921257, -1.921262, 0.000123 ) 0.84536939
WF centre and spread 13 ( -1.921257, -1.921257, -0.000001 ) 0.98267460
WF centre and spread 14 ( -1.921257, -1.921257, 0.000000 ) 0.98286782
Sum of centres and spreads (-21.133829,-21.121032,-21.118675 ) 12.76368207
100 -0.960E-01 3.5136424880 12.7636820664 43.59 <-- CONV
O_D= 0.1243742 O_OD= 0.4036042 O_TOT= 12.7636821 <-- SPRD
Delta: O_D= -0.9849820E-01 O_OD= 0.2489687E-02 O_TOT= -0.9600851E-01 <-- DLTA
------------------------------------------------------------------------------
Writing checkpoint file W14_k8.chk... done
Cycle: 200
WF centre and spread 1 ( -1.921257, -1.921265, -1.921255 ) 0.74365775
WF centre and spread 2 ( -1.921257, -1.921257, -1.921239 ) 0.74367729
WF centre and spread 3 ( -1.921257, -1.921233, -1.921257 ) 0.74409676
WF centre and spread 4 ( -1.921257, -1.923629, -1.926138 ) 0.98175693
WF centre and spread 5 ( -1.921257, -1.925847, -1.924521 ) 0.98553420
WF centre and spread 6 ( 0.000000, -1.921646, -1.921457 ) 0.85753885
WF centre and spread 7 ( 0.000000, -1.921269, -1.921257 ) 0.98350351
WF centre and spread 8 ( 0.000000, -1.921257, -1.921264 ) 0.98309359
WF centre and spread 9 ( -1.921257, -0.000539, -1.920992 ) 0.87578352
WF centre and spread 10 ( -1.921257, -0.000005, -1.921257 ) 0.98330333
WF centre and spread 11 ( -1.921257, -0.000001, -1.921264 ) 0.98320162
WF centre and spread 12 ( -1.921257, -1.920731, -0.000488 ) 0.87526177
WF centre and spread 13 ( -1.921257, -1.921257, 0.000000 ) 0.98305765
WF centre and spread 14 ( -1.921257, -1.921260, -0.000004 ) 0.98333902
Sum of centres and spreads (-21.133830,-21.141198,-21.142394 ) 12.70680579
200 -0.849E-02 0.1673350632 12.7068057900 70.38 <-- CONV
O_D= 0.0144858 O_OD= 0.4566164 O_TOT= 12.7068058 <-- SPRD
Delta: O_D= -0.4935387E-03 O_OD= -0.7997100E-02 O_TOT= -0.8490639E-02 <-- DLTA
------------------------------------------------------------------------------
Writing checkpoint file W14_k8.chk... done
Cycle: 300
WF centre and spread 1 ( -1.921257, -1.921264, -1.921262 ) 0.74316367
WF centre and spread 2 ( -1.921257, -1.921257, -1.921249 ) 0.74327667
WF centre and spread 3 ( -1.921257, -1.921243, -1.921257 ) 0.74369202
WF centre and spread 4 ( -1.921257, -1.920933, -1.920819 ) 0.99101542
WF centre and spread 5 ( -1.921257, -1.922891, -1.923013 ) 0.99932451
WF centre and spread 6 ( 0.000000, -1.921188, -1.921255 ) 0.83491752
WF centre and spread 7 ( 0.000000, -1.921257, -1.921257 ) 0.98369330
WF centre and spread 8 ( 0.000000, -1.921257, -1.921258 ) 0.98328281
WF centre and spread 9 ( -1.921257, -0.000030, -1.921303 ) 0.84208706
WF centre and spread 10 ( -1.921257, -0.000004, -1.921257 ) 0.98346334
WF centre and spread 11 ( -1.921257, 0.000001, -1.921256 ) 0.98323951
WF centre and spread 12 ( -1.921257, -1.921238, -0.000067 ) 0.84159875
WF centre and spread 13 ( -1.921257, -1.921257, -0.000003 ) 0.98321880
WF centre and spread 14 ( -1.921257, -1.921257, -0.000001 ) 0.98342104
Sum of centres and spreads (-21.133830,-21.135075,-21.135257 ) 12.63939439
300 -0.920E-03 0.1294680116 12.6393943945 94.91 <-- CONV
O_D= 0.0025249 O_OD= 0.4011658 O_TOT= 12.6393944 <-- SPRD
Delta: O_D= 0.1574534E-02 O_OD= -0.2494255E-02 O_TOT= -0.9197216E-03 <-- DLTA
------------------------------------------------------------------------------
Writing checkpoint file W14_k8.chk... done
Cycle: 400
WF centre and spread 1 ( -1.921257, -1.921263, -1.921261 ) 0.74308089
WF centre and spread 2 ( -1.921257, -1.921257, -1.921253 ) 0.74319300
WF centre and spread 3 ( -1.921257, -1.921250, -1.921257 ) 0.74360784
WF centre and spread 4 ( -1.921257, -1.920533, -1.920234 ) 0.99050144
WF centre and spread 5 ( -1.921257, -1.921256, -1.921015 ) 0.99973887
WF centre and spread 6 ( 0.000000, -1.921266, -1.921277 ) 0.83162358
WF centre and spread 7 ( 0.000000, -1.921256, -1.921257 ) 0.98373675
WF centre and spread 8 ( 0.000000, -1.921257, -1.921257 ) 0.98332598
WF centre and spread 9 ( -1.921257, -0.000032, -1.921302 ) 0.84249262
WF centre and spread 10 ( -1.921257, -0.000001, -1.921257 ) 0.98350589
WF centre and spread 11 ( -1.921257, 0.000000, -1.921258 ) 0.98329874
WF centre and spread 12 ( -1.921257, -1.921280, -0.000037 ) 0.84248816
WF centre and spread 13 ( -1.921257, -1.921257, -0.000001 ) 0.98326064
WF centre and spread 14 ( -1.921257, -1.921257, -0.000001 ) 0.98346116
Sum of centres and spreads (-21.133830,-21.133166,-21.132668 ) 12.63731557
400 -0.193E-03 0.4829342810 12.6373155685 119.50 <-- CONV
O_D= 0.0003947 O_OD= 0.4012172 O_TOT= 12.6373156 <-- SPRD
Delta: O_D= -0.1844448E-03 O_OD= -0.8234306E-05 O_TOT= -0.1926791E-03 <-- DLTA
------------------------------------------------------------------------------
Writing checkpoint file W14_k8.chk... done
Cycle: 500
WF centre and spread 1 ( -1.921257, -1.921264, -1.921263 ) 0.74304427
WF centre and spread 2 ( -1.921257, -1.921257, -1.921254 ) 0.74316258
WF centre and spread 3 ( -1.921257, -1.921251, -1.921257 ) 0.74357749
WF centre and spread 4 ( -1.921257, -1.920320, -1.920048 ) 0.99331450
WF centre and spread 5 ( -1.921257, -1.920621, -1.920566 ) 0.99726315
WF centre and spread 6 ( 0.000000, -1.921288, -1.921287 ) 0.83680395
WF centre and spread 7 ( 0.000000, -1.921256, -1.921257 ) 0.98375451
WF centre and spread 8 ( 0.000000, -1.921257, -1.921257 ) 0.98334340
WF centre and spread 9 ( -1.921257, -0.000033, -1.921335 ) 0.83985912
WF centre and spread 10 ( -1.921257, -0.000001, -1.921257 ) 0.98352584
WF centre and spread 11 ( -1.921257, -0.000001, -1.921261 ) 0.98329737
WF centre and spread 12 ( -1.921257, -1.921315, -0.000040 ) 0.83990217
WF centre and spread 13 ( -1.921257, -1.921257, -0.000001 ) 0.98327974
WF centre and spread 14 ( -1.921257, -1.921261, -0.000001 ) 0.98347621
Sum of centres and spreads (-21.133830,-21.132383,-21.132085 ) 12.63760431
500 -0.693E-03 1.5229837731 12.6376043076 144.08 <-- CONV
O_D= 0.0007886 O_OD= 0.4011120 O_TOT= 12.6376043 <-- SPRD
Delta: O_D= -0.6831789E-03 O_OD= -0.1020180E-04 O_TOT= -0.6933807E-03 <-- DLTA
------------------------------------------------------------------------------
Writing checkpoint file W14_k8.chk... done
Cycle: 600
WF centre and spread 1 ( -1.921257, -1.921262, -1.921262 ) 0.74301676
WF centre and spread 2 ( -1.921257, -1.921257, -1.921255 ) 0.74313352
WF centre and spread 3 ( -1.921257, -1.921253, -1.921257 ) 0.74354813
WF centre and spread 4 ( -1.921257, -1.920264, -1.920796 ) 0.99141633
WF centre and spread 5 ( -1.921257, -1.921245, -1.921000 ) 1.00137087
WF centre and spread 6 ( 0.000000, -1.921273, -1.921297 ) 0.83004821
WF centre and spread 7 ( 0.000000, -1.921256, -1.921257 ) 0.98376852
WF centre and spread 8 ( 0.000000, -1.921257, -1.921257 ) 0.98335737
WF centre and spread 9 ( -1.921257, -0.000019, -1.921312 ) 0.84130248
WF centre and spread 10 ( -1.921257, 0.000000, -1.921257 ) 0.98353805
WF centre and spread 11 ( -1.921257, 0.000000, -1.921261 ) 0.98331783
WF centre and spread 12 ( -1.921257, -1.921271, -0.000049 ) 0.84133894
WF centre and spread 13 ( -1.921257, -1.921257, 0.000000 ) 0.98329191
WF centre and spread 14 ( -1.921257, -1.921259, -0.000002 ) 0.98349023
Sum of centres and spreads (-21.133830,-21.132875,-21.133264 ) 12.63593916
600 -0.460E-04 0.3053234213 12.6359391597 168.54 <-- CONV
O_D= 0.0006372 O_OD= 0.3995983 O_TOT= 12.6359392 <-- SPRD
Delta: O_D= -0.3959045E-04 O_OD= -0.6420781E-05 O_TOT= -0.4601124E-04 <-- DLTA
------------------------------------------------------------------------------
Writing checkpoint file W14_k8.chk... done
Cycle: 700
WF centre and spread 1 ( -1.921257, -1.921261, -1.921258 ) 0.74298092
WF centre and spread 2 ( -1.921257, -1.921257, -1.921255 ) 0.74309990
WF centre and spread 3 ( -1.921257, -1.921254, -1.921257 ) 0.74351448
WF centre and spread 4 ( -1.921257, -1.921050, -1.921183 ) 0.99406778
WF centre and spread 5 ( -1.921257, -1.921611, -1.921902 ) 0.99676520
WF centre and spread 6 ( 0.000000, -1.921252, -1.921252 ) 0.83767131
WF centre and spread 7 ( 0.000000, -1.921257, -1.921257 ) 0.98378691
WF centre and spread 8 ( 0.000000, -1.921257, -1.921258 ) 0.98337545
WF centre and spread 9 ( -1.921257, -0.000027, -1.921233 ) 0.83880781
WF centre and spread 10 ( -1.921257, 0.000000, -1.921257 ) 0.98355738
WF centre and spread 11 ( -1.921257, 0.000000, -1.921255 ) 0.98332760
WF centre and spread 12 ( -1.921257, -1.921257, -0.000028 ) 0.83844576
WF centre and spread 13 ( -1.921257, -1.921257, 0.000000 ) 0.98331068
WF centre and spread 14 ( -1.921257, -1.921259, 0.000000 ) 0.98350882
Sum of centres and spreads (-21.133830,-21.133999,-21.134396 ) 12.63621999
700 -0.489E-05 0.1389541615 12.6362199941 193.11 <-- CONV
O_D= 0.0001782 O_OD= 0.4003382 O_TOT= 12.6362200 <-- SPRD
Delta: O_D= -0.1538829E-05 O_OD= -0.3347164E-05 O_TOT= -0.4885993E-05 <-- DLTA
------------------------------------------------------------------------------
Writing checkpoint file W14_k8.chk... done
Cycle: 800
WF centre and spread 1 ( -1.921257, -1.921264, -1.921263 ) 0.74304391
WF centre and spread 2 ( -1.921257, -1.921257, -1.921255 ) 0.74308313
WF centre and spread 3 ( -1.921257, -1.921254, -1.921257 ) 0.74349770
WF centre and spread 4 ( -1.921257, -1.916242, -1.916539 ) 1.01810587
WF centre and spread 5 ( -1.921257, -1.919294, -1.918593 ) 1.00459377
WF centre and spread 6 ( 0.000000, -1.921257, -1.921246 ) 0.83455118
WF centre and spread 7 ( 0.000000, -1.921257, -1.921257 ) 0.98379683
WF centre and spread 8 ( 0.000000, -1.921257, -1.921258 ) 0.98338531
WF centre and spread 9 ( -1.921257, 0.000330, -1.921043 ) 0.85230675
WF centre and spread 10 ( -1.921257, 0.000000, -1.921257 ) 0.98356873
WF centre and spread 11 ( -1.921257, 0.000000, -1.921261 ) 0.98346768
WF centre and spread 12 ( -1.921257, -1.921037, 0.000328 ) 0.85197909
WF centre and spread 13 ( -1.921257, -1.921257, 0.000000 ) 0.98332157
WF centre and spread 14 ( -1.921257, -1.921260, -0.000001 ) 0.98363106
Sum of centres and spreads (-21.133829,-21.126308,-21.125902 ) 12.69233257
800 -0.651E-01 0.9520563599 12.6923325690 217.76 <-- CONV
O_D= 0.0382919 O_OD= 0.4183370 O_TOT= 12.6923326 <-- SPRD
Delta: O_D= -0.7441768E-01 O_OD= 0.9340001E-02 O_TOT= -0.6507768E-01 <-- DLTA
------------------------------------------------------------------------------
Writing checkpoint file W14_k8.chk... done
Cycle: 900
WF centre and spread 1 ( -1.921257, -1.921264, -1.921262 ) 0.74295233
WF centre and spread 2 ( -1.921257, -1.921257, -1.921260 ) 0.74305848
WF centre and spread 3 ( -1.921257, -1.921258, -1.921257 ) 0.74347301
WF centre and spread 4 ( -1.921257, -1.919846, -1.919621 ) 0.99656685
WF centre and spread 5 ( -1.921257, -1.920184, -1.920323 ) 1.00244222
WF centre and spread 6 ( 0.000000, -1.921347, -1.921359 ) 0.83063245
WF centre and spread 7 ( 0.000000, -1.921258, -1.921257 ) 0.98381287
WF centre and spread 8 ( 0.000000, -1.921257, -1.921258 ) 0.98340113
WF centre and spread 9 ( -1.921257, -0.000130, -1.921398 ) 0.83799096
WF centre and spread 10 ( -1.921257, -0.000001, -1.921257 ) 0.98358825
WF centre and spread 11 ( -1.921257, -0.000001, -1.921263 ) 0.98337580
WF centre and spread 12 ( -1.921257, -1.921409, -0.000118 ) 0.83781478
WF centre and spread 13 ( -1.921257, -1.921257, 0.000000 ) 0.98334057
WF centre and spread 14 ( -1.921257, -1.921263, -0.000002 ) 0.98355651
Sum of centres and spreads (-21.133829,-21.131731,-21.131635 ) 12.63600621
900 -0.219E-04 0.0844560422 12.6360062136 242.27 <-- CONV
O_D= 0.0027348 O_OD= 0.3975678 O_TOT= 12.6360062 <-- SPRD
Delta: O_D= 0.1552736E-05 O_OD= -0.2347281E-04 O_TOT= -0.2192007E-04 <-- DLTA
------------------------------------------------------------------------------
Writing checkpoint file W14_k8.chk... done
Cycle: 1000
WF centre and spread 1 ( -1.921257, -1.921263, -1.921262 ) 0.74289746
WF centre and spread 2 ( -1.921257, -1.921257, -1.921258 ) 0.74301800
WF centre and spread 3 ( -1.921257, -1.921257, -1.921257 ) 0.74343231
WF centre and spread 4 ( -1.921257, -1.920186, -1.920396 ) 0.99409489
WF centre and spread 5 ( -1.921257, -1.921106, -1.920683 ) 1.00157466
WF centre and spread 6 ( 0.000000, -1.921265, -1.921266 ) 0.83027199
WF centre and spread 7 ( 0.000000, -1.921260, -1.921257 ) 0.98383164
WF centre and spread 8 ( 0.000000, -1.921257, -1.921260 ) 0.98341958
WF centre and spread 9 ( -1.921257, -0.000078, -1.921323 ) 0.83877077
WF centre and spread 10 ( -1.921257, -0.000001, -1.921257 ) 0.98360334
WF centre and spread 11 ( -1.921257, -0.000001, -1.921262 ) 0.98337089
WF centre and spread 12 ( -1.921257, -1.921331, -0.000069 ) 0.83859007
WF centre and spread 13 ( -1.921257, -1.921257, -0.000001 ) 0.98335547
WF centre and spread 14 ( -1.921257, -1.921263, -0.000001 ) 0.98355165
Sum of centres and spreads (-21.133830,-21.132783,-21.132553 ) 12.63378272
1000 -0.105E-03 0.1061981124 12.6337827231 266.93 <-- CONV
O_D= 0.0010956 O_OD= 0.3969835 O_TOT= 12.6337827 <-- SPRD
Delta: O_D= 0.9396274E-04 O_OD= -0.1989288E-03 O_TOT= -0.1049660E-03 <-- DLTA
------------------------------------------------------------------------------
Writing checkpoint file W14_k8.chk... done
Cycle: 1100
WF centre and spread 1 ( -1.921257, -1.921263, -1.921262 ) 0.74291693
WF centre and spread 2 ( -1.921257, -1.921257, -1.921259 ) 0.74301056
WF centre and spread 3 ( -1.921257, -1.921258, -1.921257 ) 0.74342496
WF centre and spread 4 ( -1.921257, -1.917001, -1.917963 ) 1.00059317
WF centre and spread 5 ( -1.921257, -1.913699, -1.911814 ) 1.10243478
WF centre and spread 6 ( 0.000000, -1.921181, -1.921168 ) 0.83088709
WF centre and spread 7 ( 0.000000, -1.921259, -1.921257 ) 0.98383926
WF centre and spread 8 ( 0.000000, -1.921257, -1.921259 ) 0.98342701
WF centre and spread 9 ( -1.921257, 0.000069, -1.921313 ) 0.84379915
WF centre and spread 10 ( -1.921257, 0.000000, -1.921257 ) 0.98361560
WF centre and spread 11 ( -1.921257, -0.000003, -1.921265 ) 0.98342856
WF centre and spread 12 ( -1.921257, -1.921307, 0.000066 ) 0.84365746
WF centre and spread 13 ( -1.921257, -1.921257, 0.000000 ) 0.98336733
WF centre and spread 14 ( -1.921257, -1.921265, -0.000003 ) 0.98360762
Sum of centres and spreads (-21.133829,-21.121938,-21.121011 ) 12.75200949
1100 -0.428E+00 22.5078370862 12.7520094948 291.57 <-- CONV
O_D= 0.1106563 O_OD= 0.4056495 O_TOT= 12.7520095 <-- SPRD
Delta: O_D= -0.4304381E+00 O_OD= 0.2564998E-02 O_TOT= -0.4278731E+00 <-- DLTA
------------------------------------------------------------------------------
Writing checkpoint file W14_k8.chk... done
Cycle: 1200
WF centre and spread 1 ( -1.921257, -1.921262, -1.921261 ) 0.74288897
WF centre and spread 2 ( -1.921257, -1.921257, -1.921259 ) 0.74300240
WF centre and spread 3 ( -1.921257, -1.921259, -1.921257 ) 0.74341663
WF centre and spread 4 ( -1.921257, -1.911980, -1.914059 ) 1.05204221
WF centre and spread 5 ( -1.921257, -1.920325, -1.921809 ) 1.00238347
WF centre and spread 6 ( 0.000000, -1.921263, -1.921277 ) 0.83103944
WF centre and spread 7 ( 0.000000, -1.921260, -1.921257 ) 0.98383895
WF centre and spread 8 ( 0.000000, -1.921257, -1.921260 ) 0.98342676
WF centre and spread 9 ( -1.921257, -0.000060, -1.921314 ) 0.83746262
WF centre and spread 10 ( -1.921257, -0.000001, -1.921257 ) 0.98360945
WF centre and spread 11 ( -1.921257, -0.000001, -1.921262 ) 0.98338652
WF centre and spread 12 ( -1.921257, -1.921320, -0.000065 ) 0.83712546
WF centre and spread 13 ( -1.921257, -1.921257, -0.000001 ) 0.98336151
WF centre and spread 14 ( -1.921257, -1.921262, -0.000001 ) 0.98356873
Sum of centres and spreads (-21.133830,-21.123764,-21.127340 ) 12.69055313
1200 0.489E-01 6.4928296904 12.6905531286 316.08 <-- CONV
O_D= 0.0578442 O_OD= 0.3970053 O_TOT= 12.6905531 <-- SPRD
Delta: O_D= 0.4889312E-01 O_OD= 0.5564310E-04 O_TOT= 0.4894876E-01 <-- DLTA
------------------------------------------------------------------------------
Writing checkpoint file W14_k8.chk... done
Cycle: 1300
WF centre and spread 1 ( -1.921257, -1.921267, -1.921266 ) 0.74288879
WF centre and spread 2 ( -1.921256, -1.921257, -1.921268 ) 0.74297659
WF centre and spread 3 ( -1.921256, -1.921268, -1.921257 ) 0.74338808
WF centre and spread 4 ( -1.921257, -1.917580, -1.915218 ) 1.00205728
WF centre and spread 5 ( -1.921217, -1.920680, -1.917795 ) 1.00803022
WF centre and spread 6 ( -0.000050, -1.921341, -1.921301 ) 0.82983463
WF centre and spread 7 ( 0.000000, -1.921267, -1.921257 ) 0.98385922
WF centre and spread 8 ( 0.000000, -1.921257, -1.921268 ) 0.98344867
WF centre and spread 9 ( -1.921259, -0.000003, -1.921299 ) 0.84756414
WF centre and spread 10 ( -1.921258, 0.000000, -1.921257 ) 0.98363511
WF centre and spread 11 ( -1.921257, 0.000001, -1.921263 ) 0.98346053
WF centre and spread 12 ( -1.921260, -1.921307, 0.000144 ) 0.84763613
WF centre and spread 13 ( -1.921258, -1.921257, -0.000002 ) 0.98339277
WF centre and spread 14 ( -1.921257, -1.921268, 0.000000 ) 0.98362519
Sum of centres and spreads (-21.133844,-21.129752,-21.124307 ) 12.66579735
1300 -0.137E-02 0.0833867283 12.6657973452 340.41 <-- CONV
O_D= 0.0148652 O_OD= 0.4152285 O_TOT= 12.6657973 <-- SPRD
Delta: O_D= 0.1682063E-02 O_OD= -0.3051271E-02 O_TOT= -0.1369209E-02 <-- DLTA
------------------------------------------------------------------------------
Writing checkpoint file W14_k8.chk... done
Cycle: 1400
WF centre and spread 1 ( -1.921257, -1.921262, -1.921260 ) 0.74285554
WF centre and spread 2 ( -1.921256, -1.921257, -1.921264 ) 0.74297282
WF centre and spread 3 ( -1.921256, -1.921265, -1.921257 ) 0.74338568
WF centre and spread 4 ( -1.921257, -1.920644, -1.919174 ) 0.99729906
WF centre and spread 5 ( -1.921228, -1.920734, -1.920408 ) 1.00500890
WF centre and spread 6 ( -0.000032, -1.921301, -1.921284 ) 0.82835369
WF centre and spread 7 ( 0.000000, -1.921267, -1.921257 ) 0.98385592
WF centre and spread 8 ( 0.000000, -1.921257, -1.921268 ) 0.98344445
WF centre and spread 9 ( -1.921258, -0.000104, -1.921345 ) 0.83696177
WF centre and spread 10 ( -1.921258, 0.000000, -1.921257 ) 0.98362573
WF centre and spread 11 ( -1.921257, 0.000000, -1.921260 ) 0.98340298
WF centre and spread 12 ( -1.921258, -1.921339, -0.000104 ) 0.83670136
WF centre and spread 13 ( -1.921258, -1.921257, -0.000001 ) 0.98338047
WF centre and spread 14 ( -1.921257, -1.921266, 0.000000 ) 0.98358213
Sum of centres and spreads (-21.133834,-21.132954,-21.131140 ) 12.63483049
1400 -0.198E-03 0.0859981670 12.6348304873 364.45 <-- CONV
O_D= 0.0015519 O_OD= 0.3975749 O_TOT= 12.6348305 <-- SPRD
Delta: O_D= 0.6904552E-03 O_OD= -0.8887935E-03 O_TOT= -0.1983382E-03 <-- DLTA
------------------------------------------------------------------------------
Writing checkpoint file W14_k8.chk... done
Cycle: 1500
WF centre and spread 1 ( -1.921257, -1.921260, -1.921258 ) 0.74285430
WF centre and spread 2 ( -1.921256, -1.921257, -1.921262 ) 0.74297265
WF centre and spread 3 ( -1.921256, -1.921263, -1.921257 ) 0.74338557
WF centre and spread 4 ( -1.921257, -1.921416, -1.921743 ) 0.99463356
WF centre and spread 5 ( -1.921231, -1.920948, -1.921295 ) 1.00520053
WF centre and spread 6 ( -0.000028, -1.921299, -1.921258 ) 0.82728710
WF centre and spread 7 ( 0.000000, -1.921266, -1.921257 ) 0.98385523
WF centre and spread 8 ( 0.000000, -1.921257, -1.921266 ) 0.98344367
WF centre and spread 9 ( -1.921258, -0.000052, -1.921247 ) 0.83768202
WF centre and spread 10 ( -1.921258, 0.000000, -1.921257 ) 0.98362415
WF centre and spread 11 ( -1.921257, 0.000001, -1.921258 ) 0.98340056
WF centre and spread 12 ( -1.921258, -1.921280, -0.000032 ) 0.83812503
WF centre and spread 13 ( -1.921258, -1.921257, 0.000000 ) 0.98337865
WF centre and spread 14 ( -1.921257, -1.921262, 0.000001 ) 0.98357293
Sum of centres and spreads (-21.133832,-21.133818,-21.134390 ) 12.63341595
1500 -0.547E-04 0.2955254271 12.6334159513 388.90 <-- CONV
O_D= 0.0001876 O_OD= 0.3975246 O_TOT= 12.6334160 <-- SPRD
Delta: O_D= -0.3265040E-04 O_OD= -0.2209536E-04 O_TOT= -0.5474576E-04 <-- DLTA
------------------------------------------------------------------------------
Writing checkpoint file W14_k8.chk... done
Cycle: 1600
WF centre and spread 1 ( -1.921257, -1.921260, -1.921259 ) 0.74285441
WF centre and spread 2 ( -1.921256, -1.921257, -1.921262 ) 0.74297340
WF centre and spread 3 ( -1.921256, -1.921263, -1.921257 ) 0.74338654
WF centre and spread 4 ( -1.921257, -1.920544, -1.919287 ) 0.99623647
WF centre and spread 5 ( -1.921236, -1.921071, -1.920368 ) 1.00473628
WF centre and spread 6 ( -0.000023, -1.921281, -1.921286 ) 0.82832768
WF centre and spread 7 ( 0.000000, -1.921265, -1.921257 ) 0.98385508
WF centre and spread 8 ( 0.000000, -1.921257, -1.921264 ) 0.98344336
WF centre and spread 9 ( -1.921258, -0.000050, -1.921295 ) 0.83706596
WF centre and spread 10 ( -1.921258, 0.000001, -1.921257 ) 0.98362453
WF centre and spread 11 ( -1.921257, -0.000001, -1.921263 ) 0.98339542
WF centre and spread 12 ( -1.921258, -1.921281, -0.000047 ) 0.83725630
WF centre and spread 13 ( -1.921258, -1.921257, 0.000000 ) 0.98337849
WF centre and spread 14 ( -1.921257, -1.921263, -0.000002 ) 0.98357376
Sum of centres and spreads (-21.133832,-21.133048,-21.131103 ) 12.63410770
1600 -0.719E-04 0.0814358282 12.6341077037 413.32 <-- CONV
O_D= 0.0015016 O_OD= 0.3969024 O_TOT= 12.6341077 <-- SPRD
Delta: O_D= 0.1243968E-02 O_OD= -0.1315893E-02 O_TOT= -0.7192470E-04 <-- DLTA
------------------------------------------------------------------------------
Writing checkpoint file W14_k8.chk... done
Cycle: 1700
WF centre and spread 1 ( -1.921257, -1.921260, -1.921259 ) 0.74285292
WF centre and spread 2 ( -1.921256, -1.921257, -1.921261 ) 0.74297274
WF centre and spread 3 ( -1.921256, -1.921262, -1.921257 ) 0.74338604
WF centre and spread 4 ( -1.921257, -1.920972, -1.920844 ) 0.99632250
WF centre and spread 5 ( -1.921236, -1.921050, -1.921031 ) 1.00523960
WF centre and spread 6 ( -0.000022, -1.921273, -1.921286 ) 0.82720889
WF centre and spread 7 ( 0.000000, -1.921264, -1.921257 ) 0.98385452
WF centre and spread 8 ( 0.000000, -1.921257, -1.921264 ) 0.98344271
WF centre and spread 9 ( -1.921258, -0.000052, -1.921293 ) 0.83531194
WF centre and spread 10 ( -1.921258, 0.000000, -1.921257 ) 0.98362301
WF centre and spread 11 ( -1.921257, 0.000000, -1.921262 ) 0.98339460
WF centre and spread 12 ( -1.921258, -1.921279, -0.000057 ) 0.83538549
WF centre and spread 13 ( -1.921258, -1.921257, 0.000000 ) 0.98337661
WF centre and spread 14 ( -1.921257, -1.921262, -0.000001 ) 0.98356982
Sum of centres and spreads (-21.133831,-21.133446,-21.133329 ) 12.62994139
1700 -0.497E-05 0.2441202832 12.6299413945 437.68 <-- CONV
O_D= 0.0001115 O_OD= 0.3941262 O_TOT= 12.6299414 <-- SPRD
Delta: O_D= -0.4175676E-05 O_OD= -0.7899815E-06 O_TOT= -0.4965657E-05 <-- DLTA
------------------------------------------------------------------------------
Writing checkpoint file W14_k8.chk... done
|
+---------------------------------------------------+
| Execution started on 19Feb2015 at 17:01:26 |
+---------------------------------------------------+
******************************************************************************
* -> Using CODATA 2006 constant values *
* (http://physics.nist.gov/cuu/Constants/index.html) *
* -> Using Bohr value from CODATA *
******************************************************************************
------
SYSTEM
------
Lattice Vectors (Ang)
a_1 3.842514 0.000000 0.000000
a_2 0.000000 3.842514 0.000000
a_3 0.000000 0.000000 3.842514
Unit Cell Volume: 56.73441 (Ang^3)
Reciprocal-Space Vectors (Ang^-1)
b_1 1.635175 0.000000 0.000000
b_2 0.000000 1.635175 0.000000
b_3 0.000000 0.000000 1.635175
*----------------------------------------------------------------------------*
| Site Fractional Coordinate Cartesian Coordinate (Ang) |
+----------------------------------------------------------------------------+
| 1 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 |
| 2 1 0.50000 0.50000 0.50000 | 1.92126 1.92126 1.92126 |
| 3 1 0.00000 0.50000 0.50000 | 0.00000 1.92126 1.92126 |
| 4 1 0.50000 0.00000 0.50000 | 1.92126 0.00000 1.92126 |
| 5 1 0.50000 0.50000 0.00000 | 1.92126 1.92126 0.00000 |
*----------------------------------------------------------------------------*
------------
K-POINT GRID
------------
Grid size = 8 x 8 x 8 Total points = 512
*---------------------------------- MAIN ------------------------------------*
| Number of Wannier Functions : 14 |
| Number of input Bloch states : 15 |
| Output verbosity (1=low, 5=high) : 1 |
| Timing Level (1=low, 5=high) : 1 |
| Optimisation (0=memory, 3=speed) : 3 |
| Length Unit : Ang |
| Post-processing setup (write *.nnkp) : F |
| Using Gamma-only branch of algorithms : F |
*----------------------------------------------------------------------------*
*------------------------------- WANNIERISE ---------------------------------*
| Total number of iterations : 10000 |
| Number of CG steps before reset : 5 |
| Trial step length for line search : 2.000 |
| Convergence tolerence : 0.100E-09 |
| Convergence window : 5 |
| Iterations between writing output : 100 |
| Iterations between backing up to disk : 100 |
| Write r^2_nm to file : F |
| Write xyz WF centres to file : T |
| Write on-site energies <0n|H|0n> to file : F |
| Use guiding centre to control phases : T |
| Use phases for initial projections : F |
| Iterations before starting guiding centres: 0 |
| Iterations between using guiding centres : 1 |
*----------------------------------------------------------------------------*
*------------------------------- DISENTANGLE --------------------------------*
| Using band disentanglement : T |
| Total number of iterations : 10000 |
| Mixing ratio : 0.500 |
| Convergence tolerence : 1.000E-10 |
| Convergence window : 5 |
*----------------------------------------------------------------------------*
*-------------------------------- PLOTTING ----------------------------------*
| Plotting interpolated bandstructure : T |
| Number of K-path sections : 8 |
| Divisions along first K-path section : 50 |
| Output format : gnuplot |
| Output mode : s-k |
*----------------------------------------------------------------------------*
| K-space path sections: |
| From: R 0.500 0.500 0.500 To: L 0.280 0.280 0.280 |
| From: L 0.280 0.280 0.280 To: G 0.000 0.000 0.000 |
| From: G 0.000 0.000 0.000 To: D 0.250 0.000 0.000 |
| From: D 0.250 0.000 0.000 To: X 0.500 0.000 0.000 |
| From: X 0.500 0.000 0.000 To: Z 0.500 0.250 0.000 |
| From: Z 0.500 0.250 0.000 To: M 0.500 0.500 0.000 |
| From: M 0.500 0.500 0.000 To: S 0.250 0.250 0.000 |
| From: S 0.250 0.250 0.000 To: G 0.000 0.000 0.000 |
*----------------------------------------------------------------------------*
| Plotting Hamiltonian in WF basis : T |
*----------------------------------------------------------------------------*
Time to read parameters 0.041 (sec)
*---------------------------------- K-MESH ----------------------------------*
+----------------------------------------------------------------------------+
| Distance to Nearest-Neighbour Shells |
| ------------------------------------ |
| Shell Distance (Ang^-1) Multiplicity |
| ----- ----------------- ------------ |
| 1 0.204397 6 |
| 2 0.289061 12 |
| 3 0.354026 8 |
| 4 0.408794 6 |
| 5 0.457045 24 |
| 6 0.500668 24 |
| 7 0.578122 12 |
| 8 0.613191 30 |
| 9 0.646360 24 |
| 10 0.677908 24 |
| 11 0.708052 8 |
| 12 0.736964 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 0.000000 0.000000 0.204397 11.967991 |
| 2 0.000000 0.204397 0.000000 11.967991 |
| 3 0.204397 0.000000 0.000000 11.967991 |
| 4 0.000000 0.000000 -0.204397 11.967991 |
| 5 0.000000 -0.204397 0.000000 11.967991 |
| 6 -0.204397 0.000000 0.000000 11.967991 |
+----------------------------------------------------------------------------+
| b_k Directions (Ang^-1) |
| ----------------------- |
| No. x y z |
| --- -------------------------------- |
| 1 0.000000 0.000000 0.204397 |
| 2 0.000000 0.204397 0.000000 |
| 3 0.204397 0.000000 0.000000 |
+----------------------------------------------------------------------------+
*============================================================================*
| MEMORY ESTIMATE |
| Maximum RAM allocated during each phase of the calculation |
*============================================================================*
| Disentanglement 24.89 Mb |
| Wannierise: 28.02 Mb |
*----------------------------------------------------------------------------*
Reading restart information from file W14_k8.chk :
written on 19Feb2015 at 17:01:24 ... done
Restarting Wannier90 from plotting routines ...
*---------------------------------------------------------------------------*
| PLOTTING |
*---------------------------------------------------------------------------*
Calculating interpolated band-structure
Time to calculate interpolated band structure 0.248 (sec)
Time for plotting 0.908 (sec)
Total Execution Time 1.334 (sec)
*===========================================================================*
| TIMING INFORMATION |
*===========================================================================*
| Tag Ncalls Time (s)|
|---------------------------------------------------------------------------|
|kmesh: get : 1 0.317|
|plot: main : 1 0.908|
*---------------------------------------------------------------------------*
All done: wannier90 exiting
More information about the Wannier
mailing list