+---------------------------------------------------+
| |
| WANNIER90 |
| |
+---------------------------------------------------+
| |
| Welcome to the Maximally-Localized |
| Generalized Wannier Functions code |
| http://www.wannier.org |
| |
| Wannier90 Authors: |
| Arash A. Mostofi (Imperial College London) |
| Jonathan R. Yates (University of Oxford) |
| Young-Su Lee (KIST, S. Korea) |
| |
| Wannier90 Contributors: |
| Matthew Shelley (Imperial College London) |
| Nicolas Poilvert (MIT) |
| |
| Wannier77 Authors: |
| Nicola Marzari (University of Oxford) |
| Ivo Souza (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) 1996-2010 |
| A. A. Mostofi, J. R. Yates, Y.-S. Lee, |
| I. Souza, D. Vanderbilt and N. Marzari |
| |
| Release: 1.2 24th Jan 2010 |
| |
| This program is free software; you can |
| redistribute it and/or modify it under the terms |
| of the GNU General Public License as published by |
| the Free Software Foundation; either version 2 of |
| the License, or (at your option) any later version|
| |
| This program is distributed in the hope that it |
| will be useful, but WITHOUT ANY WARRANTY; without |
| even the implied warranty of MERCHANTABILITY or |
| FITNESS FOR A PARTICULAR PURPOSE. See the GNU |
| General Public License for more details. |
| |
| You should have received a copy of the GNU General|
| Public License along with this program; if not, |
| write to the Free Software Foundation, Inc., |
| 675 Mass Ave, Cambridge, MA 02139, USA. |
| |
+---------------------------------------------------+
| Execution started on 12Jul2012 at 10:12:02 |
+---------------------------------------------------+
------
SYSTEM
------
Lattice Vectors (Bohr)
a_1 30.000000 0.000000 0.000000
a_2 -15.000000 25.980762 0.000000
a_3 0.000000 0.000000 60.000000
Unit Cell Volume: 46765.37180 (Bohr^3)
Reciprocal-Space Vectors (Bohr^-1)
b_1 0.209440 0.120920 0.000000
b_2 0.000000 0.241840 0.000000
b_3 0.000000 0.000000 0.104720
*----------------------------------------------------------------------------*
| Site Fractional Coordinate Cartesian Coordinate (Bohr) |
+----------------------------------------------------------------------------+
| C 1 0.80962 0.57735 0.25000 | 15.62844 15.00000 15.00000 |
| C 2 0.80962 0.66529 0.25000 | 14.30941 17.28468 15.00000 |
| C 3 0.72169 0.66529 0.25000 | 11.67135 17.28468 15.00000 |
| C 4 0.63375 0.57735 0.25000 | 10.35232 15.00000 15.00000 |
| C 5 0.63375 0.48941 0.25000 | 11.67135 12.71532 15.00000 |
| C 6 0.72169 0.48941 0.25000 | 14.30941 12.71532 15.00000 |
| C 7 0.80962 0.57735 0.38333 | 15.62844 15.00000 23.00000 |
| C 8 0.80962 0.66529 0.38333 | 14.30941 17.28468 23.00000 |
| C 9 0.72169 0.66529 0.38333 | 11.67135 17.28468 23.00000 |
| C 10 0.63375 0.57735 0.38333 | 10.35232 15.00000 23.00000 |
| C 11 0.63375 0.48941 0.38333 | 11.67135 12.71532 23.00000 |
| C 12 0.72169 0.48941 0.38333 | 14.30941 12.71532 23.00000 |
| H 1 0.87784 0.57735 0.25000 | 17.67501 15.00000 15.00000 |
| H 2 0.87788 0.73351 0.25000 | 15.33364 19.05724 15.00000 |
| H 3 0.72166 0.73351 0.25000 | 10.64712 19.05724 15.00000 |
| H 4 0.56553 0.57735 0.25000 | 8.30575 15.00000 15.00000 |
| H 5 0.56550 0.42119 0.25000 | 10.64712 10.94276 15.00000 |
| H 6 0.72171 0.42119 0.25000 | 15.33364 10.94276 15.00000 |
| H 7 0.87784 0.57735 0.38333 | 17.67501 15.00000 23.00000 |
| H 8 0.87788 0.73351 0.38333 | 15.33364 19.05724 23.00000 |
| H 9 0.72166 0.73351 0.38333 | 10.64712 19.05724 23.00000 |
| H 10 0.56553 0.57735 0.38333 | 8.30575 15.00000 23.00000 |
| H 11 0.56550 0.42119 0.38333 | 10.64712 10.94276 23.00000 |
| H 12 0.72171 0.42119 0.38333 | 15.33364 10.94276 23.00000 |
*----------------------------------------------------------------------------*
-----------
PROJECTIONS
-----------
+----------------------------------------------------------------------------+
| Frac. Coord. l mr r z-axis x-axis Z/a |
+----------------------------------------------------------------------------+
| 0.77 0.67 0.25 0 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.63 0.53 0.25 0 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.77 0.53 0.25 0 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.68 0.62 0.25 0 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.68 0.49 0.25 0 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.81 0.62 0.25 0 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.60 0.46 0.25 0 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.72 0.46 0.25 0 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.84 0.58 0.25 0 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.60 0.58 0.25 0 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.72 0.70 0.25 0 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.84 0.70 0.25 0 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.81 0.58 0.25 1 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.81 0.67 0.25 1 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.72 0.67 0.25 1 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.63 0.58 0.25 1 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.63 0.49 0.25 1 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.72 0.49 0.25 1 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.81 0.58 0.38 1 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.81 0.67 0.38 1 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.72 0.67 0.38 1 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.63 0.58 0.38 1 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.63 0.49 0.38 1 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.72 0.49 0.38 1 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.77 0.67 0.38 0 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.63 0.53 0.38 0 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.77 0.53 0.38 0 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.68 0.62 0.38 0 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.68 0.49 0.38 0 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.81 0.62 0.38 0 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.60 0.46 0.38 0 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.72 0.46 0.38 0 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.84 0.58 0.38 0 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.60 0.58 0.38 0 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.72 0.70 0.38 0 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
| 0.84 0.70 0.38 0 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
+----------------------------------------------------------------------------+
------------
K-POINT GRID
------------
Grid size = 1 x 1 x 1 Total points = 1
*----------------------------------------------------------------------------*
| k-point Fractional Coordinate Cartesian Coordinate (Bohr^-1) |
+----------------------------------------------------------------------------+
| 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 |
*----------------------------------------------------------------------------*
*---------------------------------- MAIN ------------------------------------*
| Number of Wannier Functions : 36 |
| Number of input Bloch states : 250 |
| Output verbosity (1=low, 5=high) : 2 |
| Timing Level (1=low, 5=high) : 1 |
| Optimisation (0=memory, 3=speed) : 3 |
| Length Unit : Bohr |
| Post-processing setup (write *.nnkp) : F |
| Using Gamma-only branch of algorithms : T |
*----------------------------------------------------------------------------*
*------------------------------- WANNIERISE ---------------------------------*
| Total number of iterations : 2000 |
| Number of CG steps before reset : 5 |
| Trial step length for line search : 2.000 |
| Convergence tolerence : 0.100E-11 |
| Convergence window : 10 |
| 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 |
| Use guiding centre to control phases : T |
| Iterations before starting guiding centres: 0 |
| Iterations between using guiding centres : 100 |
*----------------------------------------------------------------------------*
*------------------------------- DISENTANGLE --------------------------------*
| Using band disentanglement : T |
| Total number of iterations : 2000 |
| Mixing ratio : 0.500 |
| Convergence tolerence : 1.000E-10 |
| Convergence window : 3 |
*----------------------------------------------------------------------------*
Time to read parameters 0.007 (sec)
*---------------------------------- K-MESH ----------------------------------*
+----------------------------------------------------------------------------+
| Distance to Nearest-Neighbour Shells |
| ------------------------------------ |
| Shell Distance (Bohr^-1) Multiplicity |
| ----- ------------------ ------------ |
| 1 0.104720 2 |
| 2 0.209440 2 |
| 3 0.241840 6 |
| 4 0.263539 12 |
| 5 0.314159 2 |
| 6 0.319924 12 |
| 7 0.396463 12 |
| 8 0.418879 8 |
| 9 0.431771 12 |
| 10 0.468321 12 |
| 11 0.483680 18 |
| 12 0.494886 12 |
+----------------------------------------------------------------------------+
| The b-vectors are chosen automatically |
| Shell: 1 w_b 45.5945326 (Bohr^2) |
| Shell: 1 w_b 45.5945326 (Bohr^2) |
| Shell: 2 w_b 5.6993166 (Bohr^2) |
| The following shells are used: 1, 3 |
+----------------------------------------------------------------------------+
| Shell # Nearest-Neighbours |
| ----- -------------------- |
| 1 2 |
| 3 6 |
+----------------------------------------------------------------------------+
| Completeness relation is fully satisfied [Eq. (B1), PRB 56, 12847 (1997)] |
+----------------------------------------------------------------------------+
| b_k Vectors (Bohr^-1) and Weights (Bohr^2) |
| ------------------------------------------ |
| No. b_k(x) b_k(y) b_k(z) w_b |
| --- -------------------------------- -------- |
| 1 0.000000 0.000000 0.104720 45.594533 |
| 2 0.000000 0.000000 -0.104720 45.594533 |
| 3 0.209440 0.120920 0.000000 5.699317 |
| 4 0.209440 -0.120920 0.000000 5.699317 |
| 5 0.000000 0.241840 0.000000 5.699317 |
| 6 0.000000 -0.241840 0.000000 5.699317 |
| 7 -0.209440 0.120920 0.000000 5.699317 |
| 8 -0.209440 -0.120920 0.000000 5.699317 |
+----------------------------------------------------------------------------+
| b_k Directions (Bohr^-1) |
| ------------------------ |
| No. x y z |
| --- -------------------------------- |
| 1 0.000000 0.000000 0.104720 |
| 2 0.209440 0.120920 0.000000 |
| 3 0.209440 -0.120920 0.000000 |
| 4 0.000000 0.241840 0.000000 |
+----------------------------------------------------------------------------+
+----------------------------------------------------------------------------+
| Gamma-point: number of the b-vectors is reduced by half |
+----------------------------------------------------------------------------+
| b_k Vectors (Bohr^-1) and Weights (Bohr^2) |
| ------------------------------------------ |
| No. b_k(x) b_k(y) b_k(z) w_b |
| --- -------------------------------- -------- |
| 1 0.000000 0.000000 0.104720 91.189065 |
| 2 0.209440 0.120920 0.000000 11.398633 |
| 3 0.209440 -0.120920 0.000000 11.398633 |
| 4 0.000000 0.241840 0.000000 11.398633 |
+----------------------------------------------------------------------------+
*============================================================================*
| MEMORY ESTIMATE |
| Maximum RAM allocated during each phase of the calculation |
*============================================================================*
| Disentanglement 7.06 Mb |
| Wannierise: 0.62 Mb |
| |
| N.B. by setting optimisation=0 memory usage will be reduced to: |
| Disentanglement 7.06 Mb |
| Wannierise: 0.62 Mb |
| However, this will result in more i/o and slow down the calculation |
*----------------------------------------------------------------------------*
Starting a new Wannier90 calculation ...
Time to get kmesh 0.013 (sec)
Reading overlaps from benzene_s_cond.mmn : Created on 20Jul2011 at 15:44:57
Reading projections from benzene_s_cond.amn : Created on 20Jul2011 at 15:42:59
Time to read overlaps 0.408 (sec)
*------------------------------- DISENTANGLE --------------------------------*
+----------------------------------------------------------------------------+
| Energy Windows |
| --------------- |
| Outer: -20.92205 to 4.90724 (eV) |
| Inner: -20.92205 to -3.50930 (eV) |
+----------------------------------------------------------------------------+
| K-points with Frozen States |
| --------------------------- |
| 1 |
+----------------------------------------------------------------------------+
Number of target bands to extract: 36
+----------------------------------------------------------------------------+
| Windows |
| ------- |
| K-point Ndimwin Ndimfroz Nfirstwin |
| ---------------------------------------------- |
| 1 213 30 1 |
+----------------------------------------------------------------------------+
Unitarised projection of Wannier functions
------------------------------------------
A_mn = <psi_m|g_n> --> S = A.A^+ --> U = S^-1/2.A
In dis_project... done
Using an inner window (linner = T)
In dis_proj_froz... done
Extraction of optimally-connected subspace
------------------------------------------
+---------------------------------------------------------------------+<-- DIS
| Iter Omega_I(i-1) Omega_I(i) Delta (frac.) Time |<-- DIS
+---------------------------------------------------------------------+<-- DIS
1 98.90268811 93.71164857 5.539E-02 0.76 <-- DIS
2 95.88676912 92.16430206 4.039E-02 0.83 <-- DIS
3 93.85876817 91.28854365 2.815E-02 0.91 <-- DIS
4 92.45647530 90.68310345 1.956E-02 0.98 <-- DIS
5 91.48406552 90.25071849 1.367E-02 1.06 <-- DIS
6 90.80363472 89.93750045 9.630E-03 1.14 <-- DIS
7 90.32259844 89.70853223 6.845E-03 1.21 <-- DIS
8 89.97914377 89.54009104 4.903E-03 1.29 <-- DIS
9 89.73175037 89.41561854 3.536E-03 1.36 <-- DIS
10 89.55221764 89.32333857 2.562E-03 1.44 <-- DIS
11 89.42113810 89.25476225 1.864E-03 1.51 <-- DIS
12 89.32497498 89.20371036 1.359E-03 1.59 <-- DIS
13 89.25416665 89.16565310 9.927E-04 1.66 <-- DIS
14 89.20188365 89.13725280 7.251E-04 1.73 <-- DIS
15 89.16320180 89.11604097 5.292E-04 1.81 <-- DIS
16 89.13454306 89.10018691 3.856E-04 1.88 <-- DIS
17 89.11329150 89.08833015 2.802E-04 1.95 <-- DIS
18 89.09752531 89.07945803 2.028E-04 2.03 <-- DIS
19 89.08582733 89.07281594 1.461E-04 2.10 <-- DIS
20 89.07714962 89.06784097 1.045E-04 2.18 <-- DIS
21 89.07071560 89.06411291 7.413E-05 2.25 <-- DIS
22 89.06594888 89.06131788 5.200E-05 2.32 <-- DIS
23 89.06242121 89.05922131 3.593E-05 2.40 <-- DIS
24 89.05981416 89.05764779 2.433E-05 2.47 <-- DIS
25 89.05789082 89.05646612 1.600E-05 2.55 <-- DIS
26 89.05647494 89.05557815 1.007E-05 2.62 <-- DIS
27 89.05543535 89.05491037 5.895E-06 2.70 <-- DIS
28 89.05467448 89.05440777 2.995E-06 2.77 <-- DIS
29 89.05411977 89.05402913 1.018E-06 2.85 <-- DIS
30 89.05371728 89.05374358 -2.953E-07 2.92 <-- DIS
31 89.05342695 89.05352796 -1.134E-06 2.99 <-- DIS
32 89.05321905 89.05336492 -1.638E-06 3.07 <-- DIS
33 89.05307155 89.05324144 -1.908E-06 3.13 <-- DIS
34 89.05296813 89.05314776 -2.017E-06 3.19 <-- DIS
35 89.05289676 89.05307654 -2.019E-06 3.25 <-- DIS
36 89.05284853 89.05302227 -1.951E-06 3.30 <-- DIS
37 89.05281692 89.05298081 -1.840E-06 3.36 <-- DIS
38 89.05279712 89.05294904 -1.706E-06 3.42 <-- DIS
39 89.05278564 89.05292462 -1.561E-06 3.47 <-- DIS
40 89.05277993 89.05290577 -1.413E-06 3.53 <-- DIS
41 89.05277813 89.05289118 -1.269E-06 3.59 <-- DIS
42 89.05277893 89.05287982 -1.133E-06 3.65 <-- DIS
43 89.05278137 89.05287094 -1.006E-06 3.71 <-- DIS
44 89.05278478 89.05286397 -8.893E-07 3.77 <-- DIS
45 89.05278871 89.05285846 -7.833E-07 3.83 <-- DIS
46 89.05279283 89.05285409 -6.879E-07 3.89 <-- DIS
47 89.05279693 89.05285059 -6.026E-07 4.07 <-- DIS
48 89.05280088 89.05284778 -5.267E-07 4.19 <-- DIS
49 89.05280459 89.05284551 -4.595E-07 4.26 <-- DIS
50 89.05280802 89.05284366 -4.002E-07 4.33 <-- DIS
51 89.05281115 89.05284214 -3.481E-07 4.40 <-- DIS
52 89.05281397 89.05284090 -3.024E-07 4.47 <-- DIS
53 89.05281650 89.05283986 -2.624E-07 4.54 <-- DIS
54 89.05281874 89.05283900 -2.275E-07 4.62 <-- DIS
55 89.05282074 89.05283828 -1.970E-07 4.70 <-- DIS
56 89.05282249 89.05283767 -1.705E-07 4.77 <-- DIS
57 89.05282403 89.05283716 -1.474E-07 4.84 <-- DIS
58 89.05282538 89.05283672 -1.274E-07 4.91 <-- DIS
59 89.05282655 89.05283635 -1.100E-07 4.98 <-- DIS
60 89.05282758 89.05283603 -9.491E-08 5.05 <-- DIS
61 89.05282847 89.05283576 -8.184E-08 5.12 <-- DIS
62 89.05282924 89.05283552 -7.053E-08 5.19 <-- DIS
63 89.05282991 89.05283532 -6.073E-08 5.26 <-- DIS
64 89.05283049 89.05283515 -5.226E-08 5.33 <-- DIS
65 89.05283099 89.05283500 -4.494E-08 5.40 <-- DIS
66 89.05283143 89.05283486 -3.862E-08 5.47 <-- DIS
67 89.05283180 89.05283475 -3.315E-08 5.54 <-- DIS
68 89.05283212 89.05283465 -2.844E-08 5.62 <-- DIS
69 89.05283239 89.05283456 -2.437E-08 5.69 <-- DIS
70 89.05283263 89.05283449 -2.086E-08 5.76 <-- DIS
71 89.05283283 89.05283442 -1.784E-08 5.83 <-- DIS
72 89.05283301 89.05283437 -1.524E-08 5.90 <-- DIS
73 89.05283316 89.05283431 -1.300E-08 5.98 <-- DIS
74 89.05283329 89.05283427 -1.107E-08 6.05 <-- DIS
75 89.05283339 89.05283423 -9.411E-09 6.12 <-- DIS
76 89.05283349 89.05283420 -7.986E-09 6.19 <-- DIS
77 89.05283357 89.05283417 -6.763E-09 6.26 <-- DIS
78 89.05283364 89.05283414 -5.714E-09 6.33 <-- DIS
79 89.05283369 89.05283412 -4.814E-09 6.40 <-- DIS
80 89.05283374 89.05283410 -4.044E-09 6.48 <-- DIS
81 89.05283378 89.05283408 -3.385E-09 6.55 <-- DIS
82 89.05283382 89.05283407 -2.821E-09 6.62 <-- DIS
83 89.05283385 89.05283406 -2.341E-09 6.69 <-- DIS
84 89.05283387 89.05283404 -1.931E-09 6.76 <-- DIS
85 89.05283389 89.05283403 -1.582E-09 6.83 <-- DIS
86 89.05283391 89.05283403 -1.286E-09 6.90 <-- DIS
87 89.05283393 89.05283402 -1.035E-09 6.97 <-- DIS
88 89.05283394 89.05283401 -8.226E-10 7.04 <-- DIS
89 89.05283395 89.05283400 -6.433E-10 7.11 <-- DIS
90 89.05283396 89.05283400 -4.924E-10 7.19 <-- DIS
91 89.05283396 89.05283399 -3.658E-10 7.26 <-- DIS
92 89.05283397 89.05283399 -2.601E-10 7.33 <-- DIS
93 89.05283397 89.05283399 -1.721E-10 7.40 <-- DIS
94 89.05283398 89.05283398 -9.927E-11 7.47 <-- DIS
95 89.05283398 89.05283398 -3.934E-11 7.55 <-- DIS
96 89.05283398 89.05283398 9.595E-12 7.62 <-- DIS
<<< Delta < 1.000E-10 over 3 iterations >>>
<<< Disentanglement convergence criteria satisfied >>>
Final Omega_I 89.05283398 (Bohr^2)
+----------------------------------------------------------------------------+
Time to disentangle bands 7.236 (sec)
Writing checkpoint file benzene_s_cond.chk... done
*------------------------------- WANNIERISE ---------------------------------*
+--------------------------------------------------------------------+<-- CONV
| Iter Delta Spread RMS Gradient Spread (Bohr^2) Time |<-- CONV
+--------------------------------------------------------------------+<-- CONV
------------------------------------------------------------------------------
Initial State
WF centre and spread 1 ( 12.990388, 17.271607, 14.999991 ) 2.19374812
WF centre and spread 2 ( 11.023347, 13.864273, 14.999990 ) 2.19404948
WF centre and spread 3 ( 14.957412, 13.864292, 14.999990 ) 2.19406825
WF centre and spread 4 ( 11.023345, 16.135723, 14.999990 ) 2.19404675
WF centre and spread 5 ( 12.990385, 12.728390, 14.999991 ) 2.19374531
WF centre and spread 6 ( 14.957411, 16.135706, 14.999990 ) 2.19407151
WF centre and spread 7 ( 10.975778, 11.511343, 15.000885 ) 2.24043742
WF centre and spread 8 ( 15.004976, 11.511338, 15.000885 ) 2.24041998
WF centre and spread 9 ( 17.018601, 14.999999, 15.000885 ) 2.23970606
WF centre and spread 10 ( 8.962165, 15.000001, 15.000885 ) 2.23976231
WF centre and spread 11 ( 10.975776, 18.488659, 15.000885 ) 2.24043215
WF centre and spread 12 ( 15.004976, 18.488664, 15.000885 ) 2.24041957
WF centre and spread 13 ( 15.803664, 15.000000, 14.986934 ) 4.56183894
WF centre and spread 14 ( 14.397033, 17.436403, 14.986933 ) 4.56200125
WF centre and spread 15 ( 11.583727, 17.436403, 14.986934 ) 4.56203164
WF centre and spread 16 ( 10.177098, 14.999999, 14.986934 ) 4.56187607
WF centre and spread 17 ( 11.583729, 12.563600, 14.986934 ) 4.56195336
WF centre and spread 18 ( 14.397035, 12.563598, 14.986933 ) 4.56203002
WF centre and spread 19 ( 15.803664, 15.000000, 23.013240 ) 4.56183800
WF centre and spread 20 ( 14.397034, 17.436403, 23.013241 ) 4.56200031
WF centre and spread 21 ( 11.583727, 17.436403, 23.013240 ) 4.56203069
WF centre and spread 22 ( 10.177097, 14.999999, 23.013240 ) 4.56187512
WF centre and spread 23 ( 11.583729, 12.563600, 23.013240 ) 4.56195241
WF centre and spread 24 ( 14.397035, 12.563597, 23.013241 ) 4.56202908
WF centre and spread 25 ( 12.990388, 17.271607, 22.999928 ) 2.19374781
WF centre and spread 26 ( 11.023347, 13.864273, 22.999928 ) 2.19404917
WF centre and spread 27 ( 14.957412, 13.864292, 22.999928 ) 2.19406795
WF centre and spread 28 ( 11.023345, 16.135723, 22.999928 ) 2.19404645
WF centre and spread 29 ( 12.990385, 12.728390, 22.999928 ) 2.19374500
WF centre and spread 30 ( 14.957411, 16.135706, 22.999928 ) 2.19407121
WF centre and spread 31 ( 10.975779, 11.511344, 22.999025 ) 2.24043767
WF centre and spread 32 ( 15.004975, 11.511339, 22.999025 ) 2.24042024
WF centre and spread 33 ( 17.018601, 14.999999, 22.999024 ) 2.23970631
WF centre and spread 34 ( 8.962165, 15.000001, 22.999025 ) 2.23976257
WF centre and spread 35 ( 10.975777, 18.488658, 22.999025 ) 2.24043241
WF centre and spread 36 ( 15.004976, 18.488663, 22.999025 ) 2.24041983
Sum of centres and spreads (467.653692,539.999995,684.000010 ) 107.95327041
0 0.108E+03 107.9532704096 7.77 <-- CONV
O_D= 0.0000065 O_OD= 18.9004299 O_TOT= 107.9532704 <-- SPRD
------------------------------------------------------------------------------
Cycle: 1
WF centre and spread 1 ( 12.990249, 17.294215, 15.001099 ) 2.08781838
WF centre and spread 2 ( 11.003749, 13.852917, 15.001085 ) 2.08812548
WF centre and spread 3 ( 14.976919, 13.852864, 15.001109 ) 2.08823793
WF centre and spread 4 ( 11.004875, 16.146188, 15.001241 ) 2.09477122
WF centre and spread 5 ( 12.990183, 12.707106, 15.001218 ) 2.09463827
WF centre and spread 6 ( 14.975768, 16.146179, 15.001288 ) 2.09516189
WF centre and spread 7 ( 10.979650, 11.516014, 15.015111 ) 2.31186582
WF centre and spread 8 ( 15.001409, 11.516272, 15.014344 ) 2.31239142
WF centre and spread 9 ( 17.012518, 15.001228, 15.015775 ) 2.31160346
WF centre and spread 10 ( 8.968238, 15.001177, 15.014860 ) 2.31158968
WF centre and spread 11 ( 10.978258, 18.483064, 15.014835 ) 2.31224533
WF centre and spread 12 ( 15.002794, 18.482814, 15.014773 ) 2.31272586
WF centre and spread 13 ( 15.804033, 15.000002, 14.970839 ) 4.56101198
WF centre and spread 14 ( 14.397202, 17.436683, 14.971659 ) 4.56113449
WF centre and spread 15 ( 11.583563, 17.436688, 14.971639 ) 4.56112542
WF centre and spread 16 ( 10.176765, 15.000004, 14.971614 ) 4.56103710
WF centre and spread 17 ( 11.583557, 12.563305, 14.971388 ) 4.56110372
WF centre and spread 18 ( 14.397189, 12.563328, 14.971963 ) 4.56113155
WF centre and spread 19 ( 15.805021, 15.000001, 23.047842 ) 4.55924843
WF centre and spread 20 ( 14.397634, 17.437438, 23.045491 ) 4.55979708
WF centre and spread 21 ( 11.583127, 17.437428, 23.045327 ) 4.55985358
WF centre and spread 22 ( 10.175899, 14.999994, 23.045447 ) 4.55978062
WF centre and spread 23 ( 11.583119, 12.562543, 23.045757 ) 4.55987749
WF centre and spread 24 ( 14.397588, 12.562639, 23.044003 ) 4.56024822
WF centre and spread 25 ( 12.990250, 17.294141, 22.998047 ) 2.08804772
WF centre and spread 26 ( 11.003814, 13.852954, 22.998041 ) 2.08835247
WF centre and spread 27 ( 14.976855, 13.852907, 22.998002 ) 2.08847157
WF centre and spread 28 ( 11.004937, 16.146153, 22.998139 ) 2.09497335
WF centre and spread 29 ( 12.990178, 12.707174, 22.998188 ) 2.09483258
WF centre and spread 30 ( 14.975705, 16.146136, 22.998017 ) 2.09538056
WF centre and spread 31 ( 10.980069, 11.516747, 22.968679 ) 2.31312702
WF centre and spread 32 ( 15.001033, 11.516932, 22.970416 ) 2.31349665
WF centre and spread 33 ( 17.011558, 15.001229, 22.966706 ) 2.31308649
WF centre and spread 34 ( 8.969073, 15.001179, 22.968996 ) 2.31284333
WF centre and spread 35 ( 10.978678, 18.482350, 22.969099 ) 2.31350080
WF centre and spread 36 ( 15.002372, 18.482087, 22.968996 ) 2.31399861
Sum of centres and spreads (467.653828,540.000077,684.001032 ) 107.57663560
1 -0.377E+00 107.5766356003 7.78 <-- CONV
O_D= 0.0000138 O_OD= 18.5237878 O_TOT= 107.5766356 <-- SPRD
Delta: O_D= 0.7253367E-05 O_OD= -0.3766421E+00 O_TOT= -0.3766348E+00 <-- DLTA
------------------------------------------------------------------------------
<<< Delta < 1.000E-12 over 10 iterations >>>
<<< Wannierisation convergence criteria satisfied >>>
Final State
WF centre and spread 1 ( 12.990380, 17.290365, 15.092354 ) 2.12153737
WF centre and spread 2 ( 11.007096, 13.854928, 15.092378 ) 2.12174612
WF centre and spread 3 ( 14.973666, 13.854928, 15.092376 ) 2.12174029
WF centre and spread 4 ( 11.007092, 16.145067, 15.092376 ) 2.12173988
WF centre and spread 5 ( 12.990377, 12.709633, 15.092355 ) 2.12153740
WF centre and spread 6 ( 14.973667, 16.145069, 15.092377 ) 2.12174350
WF centre and spread 7 ( 10.994073, 11.542967, 15.166517 ) 2.37567902
WF centre and spread 8 ( 14.986691, 11.542967, 15.166518 ) 2.37567656
WF centre and spread 9 ( 16.981881, 15.000000, 15.167026 ) 2.37534631
WF centre and spread 10 ( 8.998884, 15.000001, 15.167024 ) 2.37534223
WF centre and spread 11 ( 10.994072, 18.457035, 15.166520 ) 2.37567887
WF centre and spread 12 ( 14.986690, 18.457034, 15.166522 ) 2.37568345
WF centre and spread 13 ( 15.830865, 15.000000, 14.725923 ) 4.46373547
WF centre and spread 14 ( 14.410550, 17.459797, 14.726511 ) 4.46433684
WF centre and spread 15 ( 11.570213, 17.459796, 14.726513 ) 4.46433023
WF centre and spread 16 ( 10.149899, 14.999999, 14.725925 ) 4.46372879
WF centre and spread 17 ( 11.570214, 12.540206, 14.726514 ) 4.46432029
WF centre and spread 18 ( 14.410548, 12.540205, 14.726515 ) 4.46432792
WF centre and spread 19 ( 15.830865, 15.000000, 23.274077 ) 4.46373550
WF centre and spread 20 ( 14.410550, 17.459797, 23.273489 ) 4.46433682
WF centre and spread 21 ( 11.570213, 17.459796, 23.273487 ) 4.46433023
WF centre and spread 22 ( 10.149899, 14.999999, 23.274075 ) 4.46372879
WF centre and spread 23 ( 11.570214, 12.540206, 23.273486 ) 4.46432026
WF centre and spread 24 ( 14.410548, 12.540205, 23.273485 ) 4.46432792
WF centre and spread 25 ( 12.990380, 17.290365, 22.907646 ) 2.12153737
WF centre and spread 26 ( 11.007096, 13.854928, 22.907622 ) 2.12174612
WF centre and spread 27 ( 14.973666, 13.854928, 22.907624 ) 2.12174029
WF centre and spread 28 ( 11.007092, 16.145067, 22.907624 ) 2.12173989
WF centre and spread 29 ( 12.990377, 12.709633, 22.907645 ) 2.12153741
WF centre and spread 30 ( 14.973667, 16.145069, 22.907623 ) 2.12174350
WF centre and spread 31 ( 10.994073, 11.542967, 22.833483 ) 2.37567905
WF centre and spread 32 ( 14.986691, 11.542967, 22.833482 ) 2.37567657
WF centre and spread 33 ( 16.981881, 15.000000, 22.832974 ) 2.37534631
WF centre and spread 34 ( 8.998884, 15.000001, 22.832976 ) 2.37534223
WF centre and spread 35 ( 10.994072, 18.457035, 22.833480 ) 2.37567888
WF centre and spread 36 ( 14.986690, 18.457034, 22.833478 ) 2.37568347
Sum of centres and spreads (467.653715,539.999995,684.000000 ) 107.53646116
Spreads (Bohr^2) Omega I = 89.052833979
================ Omega D = 0.000011852
Omega OD = 18.483615332
Final Spread (Bohr^2) Omega Total = 107.536461163
------------------------------------------------------------------------------
Wannier centres written to file benzene_s_cond_centres.xyz
------------------------------------------------------------------------------
Projection of Bands in Outer Window on all Wannier Functions
--------------------------------------------------------------
Kpt Band Eigval |Projection|^2
-----------------------------------------------
1 1 -20.922050 1.00000000
1 2 -20.904138 1.00000000
1 3 -18.139636 1.00000000
1 4 -18.138921 1.00000000
1 5 -18.122596 1.00000000
1 6 -18.121879 1.00000000
1 7 -14.550432 1.00000000
1 8 -14.550159 1.00000000
1 9 -14.535730 1.00000000
1 10 -14.535457 1.00000000
1 11 -12.656445 1.00000000
1 12 -12.638023 1.00000000
1 13 -10.932235 1.00000000
1 14 -10.915645 1.00000000
1 15 -10.640485 1.00000000
1 16 -10.633982 1.00000000
1 17 -9.973060 1.00000000
1 18 -9.972575 1.00000000
1 19 -9.956601 1.00000000
1 20 -9.956105 1.00000000
1 21 -8.903830 1.00000000
1 22 -8.649747 1.00000000
1 23 -7.960151 1.00000000
1 24 -7.958102 1.00000000
1 25 -7.947791 1.00000000
1 26 -7.945726 1.00000000
1 27 -6.165226 1.00000000
1 28 -6.165149 1.00000000
1 29 -5.928483 1.00000000
1 30 -5.928394 1.00000000
1 31 -1.090223 0.98283282
1 32 -1.090203 0.98283941
1 33 -0.768326 0.99066559
1 34 -0.768313 0.99066265
1 35 -0.534803 0.00000000
1 36 -0.061253 0.00000000
1 37 0.072569 0.00000000
1 38 0.072671 0.00000000
1 39 0.251397 0.00000000
1 40 0.475722 0.00258837
1 41 0.475927 0.00258680
1 42 0.506816 0.00000000
1 43 0.544189 0.00000000
1 44 0.599134 0.00000000
1 45 0.599174 0.00000000
1 46 0.687279 0.00000000
1 47 0.842572 0.00000000
1 48 0.946314 0.00000006
1 49 0.947460 0.00503505
1 50 0.947579 0.00503173
1 51 1.036930 0.00000000
1 52 1.036939 0.00000000
1 53 1.063838 0.00047936
1 54 1.063845 0.00047918
1 55 1.064768 0.00000000
1 56 1.086381 0.00000000
1 57 1.092207 0.00000000
1 58 1.096543 0.00000000
1 59 1.173739 0.00000000
1 60 1.302667 0.00000000
1 61 1.302672 0.00000000
1 62 1.308400 0.00000000
1 63 1.308419 0.00000000
1 64 1.367556 0.00116050
1 65 1.367647 0.00116102
1 66 1.449796 0.00267605
1 67 1.449841 0.00267503
1 68 1.466160 0.00000000
1 69 1.472301 0.00000000
1 70 1.508674 0.00000000
1 71 1.526118 0.00000000
1 72 1.638976 0.01328533
1 73 1.805918 0.00027570
1 74 1.806071 0.00027621
1 75 1.817457 0.00000000
1 76 1.830855 0.00000000
1 77 1.962315 0.00000001
1 78 1.962334 0.00000000
1 79 1.962923 0.00000000
1 80 1.962973 0.00000001
1 81 1.996708 0.00059657
1 82 1.996911 0.00059712
1 83 2.026702 0.00000000
1 84 2.178850 0.05521058
1 85 2.203559 0.00297665
1 86 2.203588 0.00297503
1 87 2.236238 0.00000000
1 88 2.245720 0.00000000
1 89 2.302357 0.00000000
1 90 2.302426 0.00000000
1 91 2.337719 0.00000000
1 92 2.337828 0.00000000
1 93 2.419325 0.00093929
1 94 2.419391 0.00093991
1 95 2.471730 0.00000000
1 96 2.499369 0.64359253
1 97 2.555508 0.00000000
1 98 2.555546 0.00000000
1 99 2.633064 0.00000000
1 100 2.642661 0.00029666
1 101 2.642675 0.00029660
1 102 2.647433 0.00000000
1 103 2.670425 0.00000001
1 104 2.670427 0.00000000
1 105 2.680962 0.13804943
1 106 2.782727 0.00002155
1 107 2.782750 0.00002161
1 108 2.846345 0.00000000
1 109 2.848989 0.00000021
1 110 2.849097 0.00000019
1 111 2.870157 0.00000000
1 112 2.877394 0.01618451
1 113 2.886291 0.00000000
1 114 2.886466 0.00000205
1 115 2.887129 0.00000000
1 116 2.910634 0.00000001
1 117 2.910643 0.00000000
1 118 3.000558 0.00275567
1 119 3.000596 0.00275408
1 120 3.034169 0.00000001
1 121 3.034181 0.00000000
1 122 3.053231 0.00000000
1 123 3.053301 0.00000004
1 124 3.087729 0.13688668
1 125 3.091671 0.92342553
1 126 3.127939 0.00000000
1 127 3.148871 0.00000000
1 128 3.161536 0.00000000
1 129 3.161591 0.00000000
1 130 3.167100 0.00018761
1 131 3.167155 0.00018714
1 132 3.196996 0.00000000
1 133 3.225764 0.00139283
1 134 3.225801 0.00139238
1 135 3.301348 0.00069401
1 136 3.301354 0.00069389
1 137 3.306992 0.00000000
1 138 3.329799 0.00000000
1 139 3.419987 0.00000000
1 140 3.419999 0.00000000
1 141 3.437531 0.00000000
1 142 3.440315 0.00000000
1 143 3.443169 0.00000000
1 144 3.445745 0.00010796
1 145 3.445749 0.00010794
1 146 3.472733 0.00000000
1 147 3.472738 0.00000000
1 148 3.550508 0.00295977
1 149 3.597285 0.00006796
1 150 3.597389 0.00006772
1 151 3.602112 0.00000000
1 152 3.667731 0.00000000
1 153 3.688368 0.00215978
1 154 3.688411 0.00215944
1 155 3.710280 0.00000000
1 156 3.711668 0.00000000
1 157 3.711674 0.00000000
1 158 3.760720 0.00000000
1 159 3.762056 0.00000000
1 160 3.772955 0.00005998
1 161 3.772967 0.00006001
1 162 3.786360 0.05596924
1 163 3.788369 0.00000000
1 164 3.788445 0.00000000
1 165 3.839114 0.00000048
1 166 3.839117 0.00000049
1 167 3.855213 0.00000000
1 168 3.855223 0.00000000
1 169 3.861136 0.00000000
1 170 3.888947 0.00000000
1 171 3.905088 0.00000000
1 172 3.905088 0.00000000
1 173 3.957809 0.00000000
1 174 3.958199 0.00000001
1 175 4.014049 0.00000000
1 176 4.146420 0.00000000
1 177 4.146570 0.00000000
1 178 4.194944 0.00000000
1 179 4.253346 0.00000000
1 180 4.288258 0.00045494
1 181 4.288470 0.00045429
1 182 4.300187 0.00019103
1 183 4.300336 0.00019059
1 184 4.316927 0.00000000
1 185 4.340324 0.00005788
1 186 4.422739 0.00000000
1 187 4.444649 0.00096553
1 188 4.444710 0.00096552
1 189 4.460876 0.00000001
1 190 4.492563 0.00221752
1 191 4.530837 0.00000000
1 192 4.530843 0.00000000
1 193 4.549568 0.00014025
1 194 4.549572 0.00014025
1 195 4.574329 0.00000062
1 196 4.574385 0.00000062
1 197 4.629217 0.00000000
1 198 4.629220 0.00000000
1 199 4.660971 0.00000000
1 200 4.663472 0.00000102
1 201 4.663513 0.00000102
1 202 4.664966 0.00000000
1 203 4.683109 0.00000000
1 204 4.707466 0.00000000
1 205 4.780886 0.01215883
1 206 4.788361 0.00027900
1 207 4.788377 0.00027901
1 208 4.790938 0.00000000
1 209 4.791024 0.00000000
1 210 4.834777 0.00000000
1 211 4.834790 0.00000000
1 212 4.862997 0.00000000
1 213 4.863536 0.00000001
------------------------------------------------------------------------------
vdW data written to file benzene_s_cond.vdw
Time for wannierise 0.121 (sec)
Writing checkpoint file benzene_s_cond.chk... done
Total Execution Time 7.980 (sec)
*===========================================================================*
| TIMING INFORMATION |
*===========================================================================*
| Tag Ncalls Time (s)|
|---------------------------------------------------------------------------|
|kmesh: get : 1 0.013|
|overlap: read : 1 0.408|
|dis: main : 1 7.236|
|wann: main_gamma : 1 0.121|
*---------------------------------------------------------------------------*
All done: wannier90 exiting
