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dft_tools/test/python/w90_convert/SrVO3_col.wout

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Updated W90 converter: bug fixes for SOC, code restructured, more tests for add_lambda and bloch_basis
2022-02-01 11:06:40 +01:00
+---------------------------------------------------+
| |
| 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 6Jan2022 at 14:50:16 |
+---------------------------------------------------+
******************************************************************************
* -> Using CODATA 2006 constant values *
* (http://physics.nist.gov/cuu/Constants/index.html) *
* -> Using Bohr value from CODATA *
******************************************************************************
Running in serial (with serial executable)
------
SYSTEM
------
Lattice Vectors (Ang)
a_1 3.770000 0.000000 0.000000
a_2 0.000000 3.842090 0.000000
a_3 0.000000 0.000000 3.960000
Unit Cell Volume: 57.35933 (Ang^3)
Reciprocal-Space Vectors (Ang^-1)
b_1 1.666627 0.000000 0.000000
b_2 0.000000 1.635356 0.000000
b_3 0.000000 0.000000 1.586663
*----------------------------------------------------------------------------*
| 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 | 1.88500 1.92104 1.98000 |
| O 1 0.50000 0.50000 0.00000 | 1.88500 1.92104 0.00000 |
| O 2 0.00000 0.50000 0.50000 | 0.00000 1.92104 1.98000 |
| O 3 0.50000 0.00000 0.50000 | 1.88500 0.00000 1.98000 |
*----------------------------------------------------------------------------*
------------
K-POINT GRID
------------
Grid size = 9 x 9 x 9 Total points = 729
*---------------------------------- MAIN ------------------------------------*
| Number of Wannier Functions : 14 |
| Number of Objective Wannier Functions : 14 |
| 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 |
*----------------------------------------------------------------------------*
*------------------------------- WANNIERISE ---------------------------------*
| Total number of iterations : 0 |
| Number of CG steps before reset : 5 |
| Trial step length for line search : 2.000 |
| Convergence tolerence : 0.100E-08 |
| Convergence window : 10 |
| Iterations between writing output : 1 |
| Iterations between backing up to disk : 100 |
| Write r^2_nm to file : F |
| Write xyz WF centres to file : F |
| Write on-site energies <0n|H|0n> to file : F |
| Use guiding centre to control phases : 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 : 2000 |
| Mixing ratio : 0.500 |
| Convergence tolerence : 1.000E-09 |
| Convergence window : 10 |
*----------------------------------------------------------------------------*
*-------------------------------- PLOTTING ----------------------------------*
| Plotting interpolated bandstructure : T |
| Number of K-path sections : 3 |
| Divisions along first K-path section : 40 |
| Output format : gnuplot |
| Output mode : s-k |
*----------------------------------------------------------------------------*
| K-space path sections: |
| From: G 0.000 0.000 0.000 To: X 0.000 0.500 0.000 |
| From: X 0.000 0.500 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 |
*----------------------------------------------------------------------------*
| Plotting Hamiltonian in WF basis : T |
*----------------------------------------------------------------------------*
Time to read parameters 0.120 (sec)
*---------------------------------- K-MESH ----------------------------------*
+----------------------------------------------------------------------------+
| Distance to Nearest-Neighbour Shells |
| ------------------------------------ |
| Shell Distance (Ang^-1) Multiplicity |
| ----- ----------------- ------------ |
| 1 0.176296 2 |
| 2 0.181706 2 |
| 3 0.185181 2 |
| 4 0.253175 4 |
| 5 0.255680 4 |
| 6 0.259440 4 |
| 7 0.313671 8 |
| 8 0.352592 2 |
| 9 0.363412 2 |
| 10 0.370362 2 |
| 11 0.396659 4 |
| 12 0.398262 4 |
| 13 0.403917 4 |
| 14 0.407873 4 |
| 15 0.410180 4 |
| 16 0.412535 4 |
| 17 0.437756 8 |
| 18 0.444343 8 |
| 19 0.448626 8 |
| 20 0.506349 4 |
| 21 0.511360 4 |
| 22 0.518880 4 |
| 23 0.528888 2 |
| 24 0.539149 8 |
| 25 0.542684 8 |
| 26 0.545119 2 |
| 27 0.548012 8 |
| 28 0.555542 2 |
| 29 0.559231 4 |
| 30 0.560370 4 |
| 31 0.572918 4 |
| 32 0.575714 4 |
| 33 0.582844 4 |
| 34 0.584504 4 |
| 35 0.589094 8 |
| 36 0.602102 8 |
+----------------------------------------------------------------------------+
| The b-vectors are chosen automatically |
| The following shells are used: 1, 2, 3 |
+----------------------------------------------------------------------------+
| Shell # Nearest-Neighbours |
| ----- -------------------- |
| 1 2 |
| 2 2 |
| 3 2 |
+----------------------------------------------------------------------------+
| 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 0.176296 16.087393 |
| 2 0.000000 0.000000 -0.176296 16.087393 |
| 3 0.000000 0.181706 0.000000 15.143643 |
| 4 0.000000 -0.181706 0.000000 15.143643 |
| 5 0.185181 0.000000 0.000000 14.580687 |
| 6 -0.185181 0.000000 0.000000 14.580687 |
+----------------------------------------------------------------------------+
| b_k Directions (Ang^-1) |
| ----------------------- |
| No. x y z |
| --- -------------------------------- |
| 1 0.000000 0.000000 0.176296 |
| 2 0.000000 0.181706 0.000000 |
| 3 0.185181 0.000000 0.000000 |
+----------------------------------------------------------------------------+
Time to get kmesh 6.044 (sec)
*============================================================================*
| MEMORY ESTIMATE |
| Maximum RAM allocated during each phase of the calculation |
*============================================================================*
| Disentanglement 66.29 Mb |
| Wannierise: 41.50 Mb |
| plot_wannier: 41.50 Mb |
*----------------------------------------------------------------------------*
Starting a new Wannier90 calculation ...
Reading overlaps from wannier90.mmn : File generated by VASP: SrVO3
Reading projections from wannier90.amn : File generated by VASP: SrVO3
Time to read overlaps 5.884 (sec)
*------------------------------- DISENTANGLE --------------------------------*
+----------------------------------------------------------------------------+
| Energy Windows |
| --------------- |
| Outer: -2.00000 to 12.00000 (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 15.93924611 14.62720377 8.970E-02 0.00 <-- DIS
2 15.21032294 14.07683318 8.052E-02 0.16 <-- DIS
3 14.58517569 13.62942046 7.012E-02 0.31 <-- DIS
4 14.05856816 13.25530711 6.060E-02 0.46 <-- DIS
5 13.61595469 12.94038601 5.221E-02 0.61 <-- DIS
6 13.24355522 12.67423393 4.492E-02 0.76 <-- DIS
7 12.92956041 12.44856316 3.864E-02 0.91 <-- DIS
8 12.66412663 12.25662658 3.325E-02 1.05 <-- DIS
9 12.43911622 12.09287782 2.863E-02 1.20 <-- DIS
10 12.24781364 11.95273812 2.469E-02 1.35 <-- DIS
11 12.08467494 11.83241952 2.132E-02 1.50 <-- DIS
12 11.94511893 11.72878387 1.844E-02 1.65 <-- DIS
13 11.82535580 11.63922798 1.599E-02 1.80 <-- DIS
14 11.72224659 11.56158920 1.390E-02 1.94 <-- DIS
15 11.63318792 11.49406772 1.210E-02 2.10 <-- DIS
16 11.55601727 11.43516264 1.057E-02 2.26 <-- DIS
17 11.48893517 11.38361941 9.252E-03 2.40 <-- DIS
18 11.43044118 11.33838674 8.119E-03 2.54 <-- DIS
19 11.37928139 11.29858121 7.143E-03 2.69 <-- DIS
20 11.33440531 11.26345834 6.299E-03 2.83 <-- DIS
21 11.29493050 11.23238875 5.568E-03 2.98 <-- DIS
22 11.26011355 11.20483875 4.933E-03 3.12 <-- DIS
23 11.22932631 11.18035430 4.380E-03 3.27 <-- DIS
24 11.20203638 11.15854789 3.897E-03 3.41 <-- DIS
25 11.17779106 11.13908768 3.475E-03 3.56 <-- DIS
26 11.15620417 11.12168860 3.103E-03 3.70 <-- DIS
27 11.13694524 11.10610498 2.777E-03 3.85 <-- DIS
28 11.11973051 11.09212442 2.489E-03 3.99 <-- DIS
29 11.10431556 11.07956270 2.234E-03 4.14 <-- DIS
30 11.09048923 11.06825962 2.008E-03 4.28 <-- DIS
31 11.07806846 11.05807541 1.808E-03 4.43 <-- DIS
32 11.06689411 11.04888780 1.630E-03 4.57 <-- DIS
33 11.05682743 11.04058954 1.471E-03 4.72 <-- DIS
34 11.04774711 11.03308634 1.329E-03 4.86 <-- DIS
35 11.03954678 11.02629506 1.202E-03 5.01 <-- DIS
36 11.03213294 11.02014225 1.088E-03 5.15 <-- DIS
37 11.02542320 11.01456286 9.860E-04 5.30 <-- DIS
38 11.01934479 11.00949917 8.943E-04 5.44 <-- DIS
39 11.01383330 11.00489986 8.118E-04 5.59 <-- DIS
40 11.00883159 11.00071923 7.374E-04 5.73 <-- DIS
41 11.00428885 10.99691647 6.704E-04 5.88 <-- DIS
42 11.00015986 10.99345514 6.099E-04 6.02 <-- DIS
43 10.99640426 10.99030259 5.552E-04 6.17 <-- DIS
44 10.99298599 10.98742958 5.057E-04 6.31 <-- DIS
45 10.98987278 10.98480982 4.609E-04 6.46 <-- DIS
46 10.98703571 10.98241972 4.203E-04 6.60 <-- DIS
47 10.98444880 10.98023804 3.835E-04 6.75 <-- DIS
48 10.98208873 10.97824562 3.501E-04 6.90 <-- DIS
49 10.97993450 10.97642520 3.197E-04 7.07 <-- DIS
50 10.97796719 10.97476120 2.921E-04 7.22 <-- DIS
51 10.97616975 10.97323954 2.670E-04 7.37 <-- DIS
52 10.97452677 10.97184746 2.442E-04 7.51 <-- DIS
53 10.97302434 10.97057344 2.234E-04 7.66 <-- DIS
54 10.97164988 10.96940703 2.045E-04 7.81 <-- DIS
55 10.97039199 10.96833875 1.872E-04 7.97 <-- DIS
56 10.96924036 10.96736001 1.714E-04 8.12 <-- DIS
57 10.96818562 10.96646300 1.571E-04 8.27 <-- DIS
58 10.96721928 10.96564063 1.440E-04 8.41 <-- DIS
59 10.96633365 10.96488645 1.320E-04 8.56 <-- DIS
60 10.96552171 10.96419461 1.210E-04 8.71 <-- DIS
61 10.96477710 10.96355976 1.110E-04 8.85 <-- DIS
62 10.96409403 10.96297704 1.019E-04 9.00 <-- DIS
63 10.96346723 10.96244202 9.352E-05 9.14 <-- DIS
64 10.96289190 10.96195068 8.586E-05 9.29 <-- DIS
65 10.96236368 10.96149933 7.885E-05 9.44 <-- DIS
66 10.96187857 10.96108460 7.243E-05 9.58 <-- DIS
67 10.96143294 10.96070344 6.656E-05 9.73 <-- DIS
68 10.96102347 10.96035304 6.117E-05 9.88 <-- DIS
69 10.96064714 10.96003086 5.623E-05 10.02 <-- DIS
70 10.96030118 10.95973454 5.170E-05 10.17 <-- DIS
71 10.95998308 10.95946195 4.755E-05 10.31 <-- DIS
72 10.95969051 10.95921115 4.374E-05 10.46 <-- DIS
73 10.95942138 10.95898033 4.025E-05 10.61 <-- DIS
74 10.95917375 10.95876787 3.704E-05 10.75 <-- DIS
75 10.95894586 10.95857227 3.409E-05 10.90 <-- DIS
76 10.95873609 10.95839215 3.139E-05 11.04 <-- DIS
77 10.95854296 10.95822626 2.890E-05 11.19 <-- DIS
78 10.95836512 10.95807345 2.662E-05 11.34 <-- DIS
79 10.95820132 10.95793266 2.452E-05 11.48 <-- DIS
80 10.95805044 10.95780292 2.259E-05 11.63 <-- DIS
81 10.95791143 10.95768334 2.082E-05 11.78 <-- DIS
82 10.95778333 10.95757311 1.918E-05 11.92 <-- DIS
83 10.95766526 10.95747149 1.768E-05 12.07 <-- DIS
84 10.95755642 10.95737778 1.630E-05 12.21 <-- DIS
85 10.95745608 10.95729136 1.503E-05 12.36 <-- DIS
86 10.95736356 10.95721165 1.386E-05 12.51 <-- DIS
87 10.95727823 10.95713811 1.279E-05 12.65 <-- DIS
88 10.95719952 10.95707026 1.180E-05 12.80 <-- DIS
89 10.95712691 10.95700765 1.088E-05 12.94 <-- DIS
90 10.95705991 10.95694987 1.004E-05 13.10 <-- DIS
91 10.95699809 10.95689653 9.269E-06 13.27 <-- DIS
92 10.95694103 10.95684729 8.555E-06 13.41 <-- DIS
93 10.95688837 10.95680184 7.898E-06 13.56 <-- DIS
94 10.95683975 10.95675986 7.291E-06 13.71 <-- DIS
95 10.95679486 10.95672109 6.733E-06 13.86 <-- DIS
96 10.95675341 10.95668529 6.218E-06 14.00 <-- DIS
97 10.95671514 10.95665222 5.743E-06 14.15 <-- DIS
98 10.95667978 10.95662166 5.304E-06 14.30 <-- DIS
99 10.95664712 10.95659344 4.900E-06 14.45 <-- DIS
100 10.95661696 10.95656735 4.527E-06 14.60 <-- DIS
101 10.95658908 10.95654325 4.183E-06 14.75 <-- DIS
102 10.95656332 10.95652097 3.866E-06 14.89 <-- DIS
103 10.95653952 10.95650038 3.573E-06 15.04 <-- DIS
104 10.95651752 10.95648134 3.302E-06 15.19 <-- DIS
105 10.95649719 10.95646374 3.053E-06 15.36 <-- DIS
106 10.95647839 10.95644747 2.822E-06 15.50 <-- DIS
107 10.95646101 10.95643242 2.609E-06 15.65 <-- DIS
108 10.95644495 10.95641851 2.413E-06 15.79 <-- DIS
109 10.95643009 10.95640564 2.231E-06 15.94 <-- DIS
110 10.95641635 10.95639374 2.063E-06 16.08 <-- DIS
111 10.95640364 10.95638273 1.908E-06 16.23 <-- DIS
112 10.95639189 10.95637255 1.765E-06 16.38 <-- DIS
113 10.95638102 10.95636313 1.633E-06 16.52 <-- DIS
114 10.95637096 10.95635441 1.511E-06 16.67 <-- DIS
115 10.95636166 10.95634634 1.398E-06 16.81 <-- DIS
116 10.95635305 10.95633888 1.293E-06 16.96 <-- DIS
117 10.95634508 10.95633197 1.197E-06 17.11 <-- DIS
118 10.95633771 10.95632558 1.108E-06 17.25 <-- DIS
119 10.95633089 10.95631966 1.025E-06 17.40 <-- DIS
120 10.95632458 10.95631418 9.487E-07 17.54 <-- DIS
121 10.95631874 10.95630911 8.782E-07 17.69 <-- DIS
122 10.95631333 10.95630442 8.129E-07 17.84 <-- DIS
123 10.95630832 10.95630008 7.525E-07 17.98 <-- DIS
124 10.95630369 10.95629605 6.967E-07 18.13 <-- DIS
125 10.95629939 10.95629233 6.451E-07 18.27 <-- DIS
126 10.95629542 10.95628888 5.973E-07 18.42 <-- DIS
127 10.95629174 10.95628568 5.531E-07 18.57 <-- DIS
128 10.95628834 10.95628272 5.122E-07 18.71 <-- DIS
129 10.95628518 10.95627998 4.743E-07 18.86 <-- DIS
130 10.95628226 10.95627745 4.393E-07 19.00 <-- DIS
131 10.95627955 10.95627510 4.069E-07 19.15 <-- DIS
132 10.95627705 10.95627292 3.769E-07 19.30 <-- DIS
133 10.95627473 10.95627090 3.491E-07 19.44 <-- DIS
134 10.95627257 10.95626903 3.234E-07 19.59 <-- DIS
135 10.95627058 10.95626730 2.996E-07 19.73 <-- DIS
136 10.95626874 10.95626570 2.775E-07 19.88 <-- DIS
137 10.95626703 10.95626421 2.571E-07 20.03 <-- DIS
138 10.95626544 10.95626283 2.382E-07 20.17 <-- DIS
139 10.95626398 10.95626156 2.207E-07 20.32 <-- DIS
140 10.95626262 10.95626038 2.045E-07 20.46 <-- DIS
141 10.95626136 10.95625928 1.895E-07 20.61 <-- DIS
142 10.95626019 10.95625826 1.757E-07 20.76 <-- DIS
143 10.95625911 10.95625732 1.628E-07 20.90 <-- DIS
144 10.95625810 10.95625645 1.509E-07 21.05 <-- DIS
145 10.95625717 10.95625564 1.398E-07 21.19 <-- DIS
146 10.95625631 10.95625489 1.296E-07 21.34 <-- DIS
147 10.95625551 10.95625420 1.201E-07 21.48 <-- DIS
148 10.95625477 10.95625355 1.113E-07 21.63 <-- DIS
149 10.95625409 10.95625296 1.032E-07 21.77 <-- DIS
150 10.95625345 10.95625240 9.568E-08 21.92 <-- DIS
151 10.95625286 10.95625189 8.870E-08 22.07 <-- DIS
152 10.95625232 10.95625142 8.223E-08 22.21 <-- DIS
153 10.95625181 10.95625097 7.624E-08 22.36 <-- DIS
154 10.95625134 10.95625057 7.068E-08 22.50 <-- DIS
155 10.95625090 10.95625019 6.553E-08 22.65 <-- DIS
156 10.95625050 10.95624984 6.076E-08 22.80 <-- DIS
157 10.95625013 10.95624951 5.634E-08 22.94 <-- DIS
158 10.95624978 10.95624921 5.224E-08 23.09 <-- DIS
159 10.95624946 10.95624893 4.844E-08 23.23 <-- DIS
160 10.95624916 10.95624867 4.492E-08 23.38 <-- DIS
161 10.95624888 10.95624843 4.166E-08 23.53 <-- DIS
162 10.95624863 10.95624820 3.863E-08 23.67 <-- DIS
163 10.95624839 10.95624799 3.583E-08 23.82 <-- DIS
164 10.95624817 10.95624780 3.323E-08 23.96 <-- DIS
165 10.95624796 10.95624762 3.082E-08 24.11 <-- DIS
166 10.95624777 10.95624746 2.858E-08 24.25 <-- DIS
167 10.95624760 10.95624731 2.651E-08 24.40 <-- DIS
168 10.95624743 10.95624716 2.459E-08 24.55 <-- DIS
169 10.95624728 10.95624703 2.281E-08 24.69 <-- DIS
170 10.95624714 10.95624691 2.116E-08 24.84 <-- DIS
171 10.95624701 10.95624680 1.962E-08 25.01 <-- DIS
172 10.95624689 10.95624669 1.820E-08 25.15 <-- DIS
173 10.95624678 10.95624659 1.689E-08 25.30 <-- DIS
174 10.95624667 10.95624650 1.567E-08 25.44 <-- DIS
175 10.95624658 10.95624642 1.453E-08 25.59 <-- DIS
176 10.95624649 10.95624634 1.348E-08 25.73 <-- DIS
177 10.95624640 10.95624627 1.251E-08 25.88 <-- DIS
178 10.95624633 10.95624620 1.160E-08 26.03 <-- DIS
179 10.95624626 10.95624614 1.077E-08 26.17 <-- DIS
180 10.95624619 10.95624608 9.988E-09 26.32 <-- DIS
181 10.95624613 10.95624603 9.267E-09 26.46 <-- DIS
182 10.95624607 10.95624598 8.598E-09 26.61 <-- DIS
183 10.95624602 10.95624593 7.978E-09 26.76 <-- DIS
184 10.95624597 10.95624589 7.402E-09 26.90 <-- DIS
185 10.95624592 10.95624585 6.868E-09 27.05 <-- DIS
186 10.95624588 10.95624581 6.373E-09 27.19 <-- DIS
187 10.95624584 10.95624578 5.914E-09 27.34 <-- DIS
188 10.95624580 10.95624574 5.488E-09 27.48 <-- DIS
189 10.95624577 10.95624571 5.092E-09 27.63 <-- DIS
190 10.95624574 10.95624569 4.725E-09 27.78 <-- DIS
191 10.95624571 10.95624566 4.385E-09 27.92 <-- DIS
192 10.95624568 10.95624564 4.069E-09 28.07 <-- DIS
193 10.95624566 10.95624562 3.776E-09 28.21 <-- DIS
194 10.95624563 10.95624560 3.505E-09 28.36 <-- DIS
195 10.95624561 10.95624558 3.252E-09 28.50 <-- DIS
196 10.95624559 10.95624556 3.018E-09 28.65 <-- DIS
197 10.95624557 10.95624554 2.801E-09 28.80 <-- DIS
198 10.95624556 10.95624553 2.600E-09 28.94 <-- DIS
199 10.95624554 10.95624551 2.413E-09 29.09 <-- DIS
200 10.95624553 10.95624550 2.240E-09 29.23 <-- DIS
201 10.95624551 10.95624549 2.079E-09 29.38 <-- DIS
202 10.95624550 10.95624548 1.929E-09 29.52 <-- DIS
203 10.95624549 10.95624547 1.791E-09 29.67 <-- DIS
204 10.95624548 10.95624546 1.662E-09 29.82 <-- DIS
205 10.95624547 10.95624545 1.543E-09 29.96 <-- DIS
206 10.95624546 10.95624544 1.432E-09 30.11 <-- DIS
207 10.95624545 10.95624543 1.329E-09 30.25 <-- DIS
208 10.95624544 10.95624543 1.234E-09 30.40 <-- DIS
209 10.95624543 10.95624542 1.145E-09 30.54 <-- DIS
210 10.95624543 10.95624541 1.063E-09 30.69 <-- DIS
211 10.95624542 10.95624541 9.868E-10 30.84 <-- DIS
212 10.95624541 10.95624540 9.160E-10 30.98 <-- DIS
213 10.95624541 10.95624540 8.503E-10 31.13 <-- DIS
214 10.95624540 10.95624539 7.893E-10 31.27 <-- DIS
215 10.95624540 10.95624539 7.327E-10 31.42 <-- DIS
216 10.95624539 10.95624539 6.802E-10 31.56 <-- DIS
217 10.95624539 10.95624538 6.315E-10 31.71 <-- DIS
218 10.95624538 10.95624538 5.862E-10 31.86 <-- DIS
219 10.95624538 10.95624537 5.442E-10 32.00 <-- DIS
220 10.95624538 10.95624537 5.052E-10 32.15 <-- DIS
<<< Delta < 1.000E-09 over 10 iterations >>>
<<< Disentanglement convergence criteria satisfied >>>
Final Omega_I 10.95624537 (Ang^2)
+----------------------------------------------------------------------------+
Time to disentangle bands 32.720 (sec)
Writing checkpoint file wannier90.chk... done
*------------------------------- WANNIERISE ---------------------------------*
+--------------------------------------------------------------------+<-- CONV
| Iter Delta Spread RMS Gradient Spread (Ang^2) Time |<-- CONV
+--------------------------------------------------------------------+<-- CONV
------------------------------------------------------------------------------
Initial State
WF centre and spread 1 ( 1.885000, 1.921045, 1.980000 ) 0.71082577
WF centre and spread 2 ( 1.885000, 1.921045, 1.980000 ) 0.71749429
WF centre and spread 3 ( 1.885000, 1.921045, 1.980000 ) 0.70220486
WF centre and spread 4 ( 1.885000, 1.921045, 1.980000 ) 0.61355003
WF centre and spread 5 ( 1.885000, 1.921045, 1.980000 ) 0.61423532
WF centre and spread 6 ( 1.885000, 1.921045, -0.000000 ) 0.77446652
WF centre and spread 7 ( 1.885000, 1.921045, -0.000000 ) 0.99290858
WF centre and spread 8 ( 1.885000, 1.921045, -0.000000 ) 0.99546377
WF centre and spread 9 ( -0.000000, 1.921045, 1.980000 ) 0.93841665
WF centre and spread 10 ( -0.000000, 1.921045, 1.980000 ) 0.78194777
WF centre and spread 11 ( -0.000000, 1.921045, 1.980000 ) 0.93476634
WF centre and spread 12 ( 1.885000, -0.000000, 1.980000 ) 0.96343056
WF centre and spread 13 ( 1.885000, 0.000000, 1.980000 ) 0.95757319
WF centre and spread 14 ( 1.885000, -0.000000, 1.980000 ) 0.77388660
Sum of centres and spreads ( 20.735000, 21.131495, 21.780000 ) 11.47117024
0 0.115E+02 0.0000000000 11.4711702436 32.78 <-- CONV
O_D= 0.0000000 O_OD= 0.5149249 O_TOT= 11.4711702 <-- SPRD
------------------------------------------------------------------------------
Final State
WF centre and spread 1 ( 1.885000, 1.921045, 1.980000 ) 0.71082577
WF centre and spread 2 ( 1.885000, 1.921045, 1.980000 ) 0.71749429
WF centre and spread 3 ( 1.885000, 1.921045, 1.980000 ) 0.70220486
WF centre and spread 4 ( 1.885000, 1.921045, 1.980000 ) 0.61355003
WF centre and spread 5 ( 1.885000, 1.921045, 1.980000 ) 0.61423532
WF centre and spread 6 ( 1.885000, 1.921045, -0.000000 ) 0.77446652
WF centre and spread 7 ( 1.885000, 1.921045, -0.000000 ) 0.99290858
WF centre and spread 8 ( 1.885000, 1.921045, -0.000000 ) 0.99546377
WF centre and spread 9 ( -0.000000, 1.921045, 1.980000 ) 0.93841665
WF centre and spread 10 ( -0.000000, 1.921045, 1.980000 ) 0.78194777
WF centre and spread 11 ( -0.000000, 1.921045, 1.980000 ) 0.93476634
WF centre and spread 12 ( 1.885000, -0.000000, 1.980000 ) 0.96343056
WF centre and spread 13 ( 1.885000, 0.000000, 1.980000 ) 0.95757319
WF centre and spread 14 ( 1.885000, -0.000000, 1.980000 ) 0.77388660
Sum of centres and spreads ( 20.735000, 21.131495, 21.780000 ) 11.47117024
Spreads (Ang^2) Omega I = 10.956245372
================ Omega D = 0.000000000
Omega OD = 0.514924872
Final Spread (Ang^2) Omega Total = 11.471170244
------------------------------------------------------------------------------
Time for wannierise 0.096 (sec)
Writing checkpoint file wannier90.chk... done
*---------------------------------------------------------------------------*
| PLOTTING |
*---------------------------------------------------------------------------*
Calculating interpolated band-structure
Time to calculate interpolated band structure 3.504 (sec)
Time for plotting 5.736 (sec)
Total Execution Time 50.788 (sec)
*===========================================================================*
| TIMING INFORMATION |
*===========================================================================*
| Tag Ncalls Time (s)|
|---------------------------------------------------------------------------|
|kmesh: get : 1 6.044|
|overlap: allocate : 1 0.000|
|overlap: read : 1 5.884|
|dis: main : 1 32.720|
|wann: main : 1 0.096|
|plot: main : 1 5.736|
*---------------------------------------------------------------------------*
All done: wannier90 exiting
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