mirror of https://gitlab.com/QEF/q-e.git
1056 lines
69 KiB
Plaintext
1056 lines
69 KiB
Plaintext
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+---------------------------------------------------+
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| WANNIER90 |
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+---------------------------------------------------+
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| Welcome to the Maximally-Localized |
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| Generalized Wannier Functions code |
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| http://www.wannier.org |
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| Wannier90 Developer Group: |
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| Giovanni Pizzi (EPFL) |
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| Valerio Vitale (Cambridge) |
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| David Vanderbilt (Rutgers University) |
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| Nicola Marzari (EPFL) |
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| Ivo Souza (Universidad del Pais Vasco) |
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| Arash A. Mostofi (Imperial College London) |
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| Jonathan R. Yates (University of Oxford) |
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| For the full list of Wannier90 3.x authors, |
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| please check the code documentation and the |
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| README on the GitHub page of the code |
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| Please cite |
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| [ref] "Wannier90 as a community code: |
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| new features and applications", |
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| G. Pizzi et al., J. Phys. Cond. Matt. 32, |
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| 165902 (2020). |
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| http://doi.org/10.1088/1361-648X/ab51ff |
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| in any publications arising from the use of |
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| this code. For the method please cite |
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| [ref] "Maximally Localized Generalised Wannier |
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| Functions for Composite Energy Bands" |
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| N. Marzari and D. Vanderbilt |
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| Phys. Rev. B 56 12847 (1997) |
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| [ref] "Maximally Localized Wannier Functions |
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| for Entangled Energy Bands" |
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| I. Souza, N. Marzari and D. Vanderbilt |
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| Phys. Rev. B 65 035109 (2001) |
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| Copyright (c) 1996-2020 |
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| The Wannier90 Developer Group and |
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| individual contributors |
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| Release: 3.1.0 5th March 2020 |
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| This program is free software; you can |
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| redistribute it and/or modify it under the terms |
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| of the GNU General Public License as published by |
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| the Free Software Foundation; either version 2 of |
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| the License, or (at your option) any later version|
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| This program is distributed in the hope that it |
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| will be useful, but WITHOUT ANY WARRANTY; without |
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| even the implied warranty of MERCHANTABILITY or |
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| FITNESS FOR A PARTICULAR PURPOSE. See the GNU |
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| General Public License for more details. |
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| You should have received a copy of the GNU General|
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| Public License along with this program; if not, |
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| write to the Free Software Foundation, Inc., |
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| 675 Mass Ave, Cambridge, MA 02139, USA. |
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+---------------------------------------------------+
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| Execution started on 5Jun2024 at 10:53:54 |
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+---------------------------------------------------+
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******************************************************************************
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* -> Using CODATA 2006 constant values *
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* (http://physics.nist.gov/cuu/Constants/index.html) *
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* -> Using Bohr value from CODATA *
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******************************************************************************
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Running in serial (with serial executable)
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------
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SYSTEM
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------
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Lattice Vectors (Ang)
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a_1 3.433500 1.982332 6.602333
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a_2 -3.433500 1.982332 6.602333
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a_3 0.000000 -3.964664 6.602333
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Unit Cell Volume: 269.62625 (Ang^3)
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Reciprocal-Space Vectors (Ang^-1)
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b_1 0.914983 0.528265 0.317220
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b_2 -0.914983 0.528265 0.317220
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b_3 0.000000 -1.056531 0.317220
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*----------------------------------------------------------------------------*
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| Site Fractional Coordinate Cartesian Coordinate (Ang) |
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+----------------------------------------------------------------------------+
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| Cr 1 0.33368 0.33368 -0.66632 | 0.00000 3.96466 0.00680 |
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| Cr 2 0.66632 0.66632 -0.33368 | 0.00000 3.96466 6.59553 |
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| I 1 0.56994 0.92223 -0.72907 | -1.20959 5.84849 5.03824 |
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| I 2 0.92223 0.27093 -0.43006 | 2.23624 4.07028 5.03824 |
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| I 3 0.27093 0.56994 -0.07777 | -1.02665 1.97522 5.03824 |
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| I 4 0.43006 0.07777 -0.27093 | 1.20959 2.08083 1.56409 |
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| I 5 1.07777 -0.27093 -0.56994 | 4.63076 3.85905 1.56409 |
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| I 6 0.72907 -0.56994 0.07777 | 4.46015 0.00712 1.56409 |
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*----------------------------------------------------------------------------*
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------------
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K-POINT GRID
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------------
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Grid size = 2 x 2 x 2 Total points = 8
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*---------------------------------- MAIN ------------------------------------*
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| Number of Wannier Functions : 6 |
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| Number of Objective Wannier Functions : 6 |
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| Number of input Bloch states : 6 |
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| Output verbosity (1=low, 5=high) : 1 |
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| Timing Level (1=low, 5=high) : 1 |
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| Optimisation (0=memory, 3=speed) : 3 |
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| Length Unit : Ang |
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| Post-processing setup (write *.nnkp) : F |
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| Using Gamma-only branch of algorithms : F |
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*----------------------------------------------------------------------------*
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*------------------------------- WANNIERISE ---------------------------------*
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| Total number of iterations : 1000 |
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| Number of CG steps before reset : 5 |
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| Trial step length for line search : 2.000 |
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| Convergence tolerence : 0.100E-09 |
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| Convergence window : 5 |
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| Iterations between writing output : 10 |
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| Iterations between backing up to disk : 100 |
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| Write r^2_nm to file : F |
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| Write xyz WF centres to file : T |
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| Write on-site energies <0n|H|0n> to file : F |
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| Use guiding centre to control phases : T |
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| Use phases for initial projections : F |
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| Iterations before starting guiding centres: 0 |
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| Iterations between using guiding centres : 1 |
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*----------------------------------------------------------------------------*
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*-------------------------------- PLOTTING ----------------------------------*
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| Plotting interpolated bandstructure : T |
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| Number of K-path sections : 4 |
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| Divisions along first K-path section : 100 |
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| Output format : gnuplot |
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| Output mode : s-k |
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*----------------------------------------------------------------------------*
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| K-space path sections: |
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| From: G 0.000 0.000 0.000 To: T 0.500 0.500 0.500 |
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| From: T 0.500 0.500 0.500 To: L 0.500 0.000 0.000 |
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| From: L 0.500 0.000 0.000 To: F 0.500 0.000 0.500 |
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| From: F 0.500 0.000 0.500 To: G 0.000 0.000 0.000 |
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*----------------------------------------------------------------------------*
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Time to read parameters 0.003 (sec)
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*---------------------------------- K-MESH ----------------------------------*
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+----------------------------------------------------------------------------+
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| Distance to Nearest-Neighbour Shells |
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| ------------------------------------ |
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| Shell Distance (Ang^-1) Multiplicity |
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| ----- ----------------- ------------ |
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| 1 0.475831 2 |
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| 2 0.551563 6 |
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| 3 0.616192 6 |
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| 4 0.825578 6 |
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| 5 0.914983 6 |
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| 6 0.951661 2 |
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| 7 0.952887 6 |
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| 8 1.031314 12 |
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| 9 1.068370 6 |
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| 10 1.103126 6 |
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| 11 1.229539 6 |
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| 12 1.232385 6 |
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| 13 1.320171 12 |
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| 14 1.321055 6 |
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| 15 1.374455 6 |
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| 16 1.406630 12 |
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| 17 1.427492 2 |
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| 18 1.433206 12 |
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| 19 1.532632 6 |
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| 20 1.534916 12 |
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| 21 1.584796 6 |
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| 22 1.606979 12 |
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| 23 1.651157 6 |
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| 24 1.654689 12 |
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| 25 1.671761 6 |
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| 26 1.695561 12 |
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| 27 1.784980 12 |
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| 28 1.822933 6 |
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| 29 1.829965 6 |
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| 30 1.848577 12 |
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| 31 1.887727 12 |
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| 32 1.890817 12 |
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| 33 1.903323 2 |
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| 34 1.905775 6 |
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| 35 1.911281 12 |
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| 36 1.930924 12 |
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+----------------------------------------------------------------------------+
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| The b-vectors are chosen automatically |
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| The following shells are used: 1, 2 |
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+----------------------------------------------------------------------------+
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| Shell # Nearest-Neighbours |
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| ----- -------------------- |
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| 1 2 |
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| 2 6 |
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+----------------------------------------------------------------------------+
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| Completeness relation is fully satisfied [Eq. (B1), PRB 56, 12847 (1997)] |
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+----------------------------------------------------------------------------+
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| b_k Vectors (Ang^-1) and Weights (Ang^2) |
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| ---------------------------------------- |
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| No. b_k(x) b_k(y) b_k(z) w_b |
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| --- -------------------------------- -------- |
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| 1 0.000000 0.000000 0.475831 1.810180 |
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| 2 0.000000 0.000000 -0.475831 1.810180 |
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| 3 0.000000 -0.528265 0.158610 1.194468 |
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| 4 -0.457491 0.264133 0.158610 1.194468 |
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| 5 0.457491 0.264133 0.158610 1.194468 |
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| 6 0.000000 0.528265 -0.158610 1.194468 |
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| 7 0.457491 -0.264133 -0.158610 1.194468 |
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| 8 -0.457491 -0.264133 -0.158610 1.194468 |
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+----------------------------------------------------------------------------+
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| b_k Directions (Ang^-1) |
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| ----------------------- |
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| No. x y z |
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| --- -------------------------------- |
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| 1 0.000000 0.000000 0.475831 |
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| 2 0.000000 -0.528265 0.158610 |
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| 3 -0.457491 0.264133 0.158610 |
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| 4 0.457491 0.264133 0.158610 |
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+----------------------------------------------------------------------------+
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Time to get kmesh 0.007 (sec)
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*============================================================================*
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| MEMORY ESTIMATE |
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| Maximum RAM allocated during each phase of the calculation |
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*============================================================================*
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| Wannierise: 0.11 Mb |
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| plot_wannier: 0.11 Mb |
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*----------------------------------------------------------------------------*
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Starting a new Wannier90 calculation ...
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Reading overlaps from wann.mmn : Created on 5Jun2024 at 10:53:53
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Reading projections from wann.amn : Created on 5Jun2024 at 10:53:53
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Time to read overlaps 0.002 (sec)
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Writing checkpoint file wann.chk... done
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*------------------------------- WANNIERISE ---------------------------------*
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+--------------------------------------------------------------------+<-- CONV
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| Iter Delta Spread RMS Gradient Spread (Ang^2) Time |<-- CONV
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+--------------------------------------------------------------------+<-- CONV
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------------------------------------------------------------------------------
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Initial State
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WF centre and spread 1 ( 0.000000, 3.964663, 0.030775 ) 2.76288161
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WF centre and spread 2 ( -0.004097, 3.950983, 0.013301 ) 2.79380013
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WF centre and spread 3 ( 0.004015, 3.977734, 0.013296 ) 2.79384927
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WF centre and spread 4 ( -0.000001, 3.964665, 6.571559 ) 2.76290864
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WF centre and spread 5 ( 0.004099, 3.978345, 6.589033 ) 2.79383312
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WF centre and spread 6 ( -0.004017, 3.951594, 6.589039 ) 2.79387861
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Sum of centres and spreads ( -0.000000, 23.787984, 19.807004 ) 16.70115138
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0 0.167E+02 0.0000000000 16.7011513803 0.00 <-- CONV
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O_D= 0.0155251 O_OD= 0.5383345 O_TOT= 16.7011514 <-- SPRD
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------------------------------------------------------------------------------
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Cycle: 1
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WF centre and spread 1 ( -0.000003, 3.964662, 0.029525 ) 2.71854628
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WF centre and spread 2 ( -0.004391, 3.947231, 0.012869 ) 2.75769328
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WF centre and spread 3 ( 0.004179, 3.981346, 0.012872 ) 2.75762264
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WF centre and spread 4 ( 0.000003, 3.964667, 6.572809 ) 2.71857308
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WF centre and spread 5 ( 0.004393, 3.982097, 6.589466 ) 2.75772690
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WF centre and spread 6 ( -0.004181, 3.947982, 6.589463 ) 2.75765287
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Sum of centres and spreads ( -0.000001, 23.787985, 19.807004 ) 16.46781505
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1 -0.233E+00 1.4252270481 16.4678150473 0.00 <-- CONV
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O_D= 0.0137084 O_OD= 0.3068149 O_TOT= 16.4678150 <-- SPRD
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Delta: O_D= -0.1816710E-02 O_OD= -0.2315196E+00 O_TOT= -0.2333363E+00 <-- DLTA
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------------------------------------------------------------------------------
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Cycle: 10
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WF centre and spread 1 ( -0.000517, 3.964504, 0.028870 ) 2.69682820
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WF centre and spread 2 ( -0.004249, 3.946508, 0.012723 ) 2.75875963
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WF centre and spread 3 ( 0.004553, 3.982206, 0.012722 ) 2.75849394
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WF centre and spread 4 ( 0.000517, 3.964825, 6.573464 ) 2.69685865
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WF centre and spread 5 ( 0.004251, 3.982820, 6.589612 ) 2.75880339
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WF centre and spread 6 ( -0.004555, 3.947122, 6.589613 ) 2.75852835
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Sum of centres and spreads ( -0.000001, 23.787985, 19.807004 ) 16.42827216
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10 -0.937E-04 0.0093336467 16.4282721605 0.00 <-- CONV
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O_D= 0.0137035 O_OD= 0.2672769 O_TOT= 16.4282722 <-- SPRD
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Delta: O_D= 0.3961373E-04 O_OD= -0.1332649E-03 O_TOT= -0.9365112E-04 <-- DLTA
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------------------------------------------------------------------------------
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Cycle: 20
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WF centre and spread 1 ( -0.000798, 3.964398, 0.029072 ) 2.69652239
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WF centre and spread 2 ( -0.004149, 3.946682, 0.012885 ) 2.75884069
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WF centre and spread 3 ( 0.004746, 3.982142, 0.012881 ) 2.75856761
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WF centre and spread 4 ( 0.000798, 3.964930, 6.573262 ) 2.69654998
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WF centre and spread 5 ( 0.004151, 3.982646, 6.589450 ) 2.75887438
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WF centre and spread 6 ( -0.004748, 3.947186, 6.589455 ) 2.75859801
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Sum of centres and spreads ( -0.000001, 23.787985, 19.807004 ) 16.42795305
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20 -0.247E-04 0.0087426693 16.4279530517 0.01 <-- CONV
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O_D= 0.0136883 O_OD= 0.2669730 O_TOT= 16.4279531 <-- SPRD
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Delta: O_D= -0.6303074E-06 O_OD= -0.2410878E-04 O_TOT= -0.2473909E-04 <-- DLTA
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------------------------------------------------------------------------------
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Cycle: 30
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WF centre and spread 1 ( -0.002486, 3.963812, 0.029003 ) 2.69653459
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WF centre and spread 2 ( -0.003876, 3.947813, 0.012917 ) 2.75856119
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WF centre and spread 3 ( 0.006252, 3.981664, 0.012887 ) 2.75797022
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WF centre and spread 4 ( 0.002486, 3.965517, 6.573332 ) 2.69656259
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WF centre and spread 5 ( 0.003878, 3.981515, 6.589418 ) 2.75859480
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WF centre and spread 6 ( -0.006254, 3.947664, 6.589448 ) 2.75800024
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Sum of centres and spreads ( -0.000001, 23.787985, 19.807004 ) 16.42622364
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30 -0.450E-04 0.0130968851 16.4262236351 0.01 <-- CONV
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O_D= 0.0137612 O_OD= 0.2651706 O_TOT= 16.4262236 <-- SPRD
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Delta: O_D= 0.1566629E-06 O_OD= -0.4518255E-04 O_TOT= -0.4502589E-04 <-- DLTA
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------------------------------------------------------------------------------
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Cycle: 40
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WF centre and spread 1 ( -0.003258, 3.963528, 0.028933 ) 2.69668845
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WF centre and spread 2 ( -0.003753, 3.948375, 0.012928 ) 2.75832101
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WF centre and spread 3 ( 0.006939, 3.981417, 0.012895 ) 2.75754344
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WF centre and spread 4 ( 0.003259, 3.965800, 6.573401 ) 2.69671796
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WF centre and spread 5 ( 0.003755, 3.980953, 6.589407 ) 2.75835597
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WF centre and spread 6 ( -0.006942, 3.947912, 6.589440 ) 2.75757320
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Sum of centres and spreads ( -0.000001, 23.787985, 19.807004 ) 16.42520004
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40 -0.140E-03 0.0311687588 16.4252000393 0.01 <-- CONV
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O_D= 0.0137888 O_OD= 0.2641195 O_TOT= 16.4252000 <-- SPRD
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Delta: O_D= -0.6270830E-05 O_OD= -0.1340713E-03 O_TOT= -0.1403421E-03 <-- DLTA
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------------------------------------------------------------------------------
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Cycle: 50
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WF centre and spread 1 ( -0.004064, 3.963226, 0.028763 ) 2.69686411
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WF centre and spread 2 ( -0.003661, 3.948993, 0.012892 ) 2.75808066
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WF centre and spread 3 ( 0.007689, 3.981134, 0.012863 ) 2.75698493
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WF centre and spread 4 ( 0.004064, 3.966103, 6.573572 ) 2.69689299
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WF centre and spread 5 ( 0.003663, 3.980334, 6.589442 ) 2.75811520
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WF centre and spread 6 ( -0.007692, 3.948194, 6.589472 ) 2.75701427
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Sum of centres and spreads ( -0.000001, 23.787985, 19.807004 ) 16.42395216
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50 -0.205E-03 0.0521028916 16.4239521620 0.02 <-- CONV
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O_D= 0.0138158 O_OD= 0.2628446 O_TOT= 16.4239522 <-- SPRD
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Delta: O_D= -0.1200056E-04 O_OD= -0.1926057E-03 O_TOT= -0.2046063E-03 <-- DLTA
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------------------------------------------------------------------------------
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Cycle: 60
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WF centre and spread 1 ( -0.004978, 3.962842, 0.028772 ) 2.69708053
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WF centre and spread 2 ( -0.003487, 3.949748, 0.013028 ) 2.75774164
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WF centre and spread 3 ( 0.008457, 3.980792, 0.013013 ) 2.75630442
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WF centre and spread 4 ( 0.004979, 3.966486, 6.573563 ) 2.69711529
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WF centre and spread 5 ( 0.003489, 3.979580, 6.589306 ) 2.75778155
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WF centre and spread 6 ( -0.008460, 3.948537, 6.589322 ) 2.75633321
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Sum of centres and spreads ( -0.000001, 23.787985, 19.807004 ) 16.42235664
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60 -0.476E-03 0.0565686657 16.4223566382 0.02 <-- CONV
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O_D= 0.0138305 O_OD= 0.2612344 O_TOT= 16.4223566 <-- SPRD
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Delta: O_D= 0.9273130E-05 O_OD= -0.4852449E-03 O_TOT= -0.4759718E-03 <-- DLTA
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------------------------------------------------------------------------------
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Cycle: 70
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WF centre and spread 1 ( -0.006422, 3.962200, 0.028544 ) 2.69766507
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WF centre and spread 2 ( -0.003279, 3.951073, 0.013156 ) 2.75692842
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WF centre and spread 3 ( 0.009764, 3.980178, 0.013168 ) 2.75494882
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WF centre and spread 4 ( 0.006423, 3.967129, 6.573790 ) 2.69770320
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WF centre and spread 5 ( 0.003281, 3.978255, 6.589179 ) 2.75697122
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WF centre and spread 6 ( -0.009767, 3.949150, 6.589167 ) 2.75497658
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Sum of centres and spreads ( -0.000001, 23.787984, 19.807004 ) 16.41919330
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70 -0.485E-03 0.0639208540 16.4191933035 0.02 <-- CONV
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O_D= 0.0138405 O_OD= 0.2580610 O_TOT= 16.4191933 <-- SPRD
|
|
Delta: O_D= 0.3052755E-05 O_OD= -0.4883177E-03 O_TOT= -0.4852649E-03 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 80
|
|
WF centre and spread 1 ( -0.007554, 3.961615, 0.028255 ) 2.69819402
|
|
WF centre and spread 2 ( -0.003152, 3.952282, 0.013269 ) 2.75611256
|
|
WF centre and spread 3 ( 0.010817, 3.979608, 0.013313 ) 2.75365232
|
|
WF centre and spread 4 ( 0.007555, 3.967715, 6.574079 ) 2.69823523
|
|
WF centre and spread 5 ( 0.003154, 3.977045, 6.589066 ) 2.75615832
|
|
WF centre and spread 6 ( -0.010820, 3.949720, 6.589022 ) 2.75367933
|
|
Sum of centres and spreads ( -0.000001, 23.787984, 19.807004 ) 16.41603178
|
|
|
|
80 -0.589E-03 0.0696058330 16.4160317764 0.03 <-- CONV
|
|
O_D= 0.0138336 O_OD= 0.2549064 O_TOT= 16.4160318 <-- SPRD
|
|
Delta: O_D= 0.2576970E-05 O_OD= -0.5911988E-03 O_TOT= -0.5886218E-03 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 90
|
|
WF centre and spread 1 ( -0.008645, 3.960954, 0.027880 ) 2.69889831
|
|
WF centre and spread 2 ( -0.003062, 3.953651, 0.013416 ) 2.75505507
|
|
WF centre and spread 3 ( 0.011859, 3.978956, 0.013502 ) 2.75210066
|
|
WF centre and spread 4 ( 0.008645, 3.968375, 6.574455 ) 2.69894212
|
|
WF centre and spread 5 ( 0.003064, 3.975675, 6.588919 ) 2.75510333
|
|
WF centre and spread 6 ( -0.011862, 3.950372, 6.588834 ) 2.75212684
|
|
Sum of centres and spreads ( -0.000001, 23.787984, 19.807004 ) 16.41222633
|
|
|
|
90 -0.700E-03 0.0759798845 16.4122263249 0.03 <-- CONV
|
|
O_D= 0.0138098 O_OD= 0.2511248 O_TOT= 16.4122263 <-- SPRD
|
|
Delta: O_D= 0.1227111E-05 O_OD= -0.7014185E-03 O_TOT= -0.7001914E-03 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 100
|
|
WF centre and spread 1 ( -0.009639, 3.960219, 0.027405 ) 2.69980132
|
|
WF centre and spread 2 ( -0.003030, 3.955179, 0.013599 ) 2.75372483
|
|
WF centre and spread 3 ( 0.012853, 3.978222, 0.013733 ) 2.75030815
|
|
WF centre and spread 4 ( 0.009639, 3.969110, 6.574930 ) 2.69984742
|
|
WF centre and spread 5 ( 0.003032, 3.974148, 6.588736 ) 2.75377535
|
|
WF centre and spread 6 ( -0.012856, 3.951107, 6.588602 ) 2.75033339
|
|
Sum of centres and spreads ( -0.000001, 23.787985, 19.807004 ) 16.40779046
|
|
|
|
100 -0.800E-03 0.0813265675 16.4077904625 0.03 <-- CONV
|
|
O_D= 0.0137695 O_OD= 0.2467292 O_TOT= 16.4077905 <-- SPRD
|
|
Delta: O_D= -0.4457711E-06 O_OD= -0.7997854E-03 O_TOT= -0.8002312E-03 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
|
|
Writing checkpoint file wann.chk... done
|
|
|
|
Cycle: 110
|
|
WF centre and spread 1 ( -0.010474, 3.959421, 0.026831 ) 2.70092334
|
|
WF centre and spread 2 ( -0.003074, 3.956839, 0.013817 ) 2.75211442
|
|
WF centre and spread 3 ( 0.013753, 3.977417, 0.014003 ) 2.74832118
|
|
WF centre and spread 4 ( 0.010474, 3.969908, 6.575504 ) 2.70097110
|
|
WF centre and spread 5 ( 0.003076, 3.972488, 6.588518 ) 2.75216664
|
|
WF centre and spread 6 ( -0.013756, 3.951911, 6.588332 ) 2.74834535
|
|
Sum of centres and spreads ( -0.000001, 23.787985, 19.807004 ) 16.40284204
|
|
|
|
110 -0.871E-03 0.0849412629 16.4028420374 0.04 <-- CONV
|
|
O_D= 0.0137162 O_OD= 0.2418341 O_TOT= 16.4028420 <-- SPRD
|
|
Delta: O_D= -0.2363467E-05 O_OD= -0.8687719E-03 O_TOT= -0.8711354E-03 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 120
|
|
WF centre and spread 1 ( -0.011096, 3.958581, 0.026171 ) 2.70226927
|
|
WF centre and spread 2 ( -0.003210, 3.958588, 0.014066 ) 2.75025244
|
|
WF centre and spread 3 ( 0.014518, 3.976564, 0.014303 ) 2.74621212
|
|
WF centre and spread 4 ( 0.011097, 3.970749, 6.576164 ) 2.70231778
|
|
WF centre and spread 5 ( 0.003212, 3.970738, 6.588268 ) 2.75030549
|
|
WF centre and spread 6 ( -0.014522, 3.952765, 6.588032 ) 2.74623513
|
|
Sum of centres and spreads ( -0.000001, 23.787985, 19.807004 ) 16.39759224
|
|
|
|
120 -0.899E-03 0.0863690405 16.3975922403 0.04 <-- CONV
|
|
O_D= 0.0136565 O_OD= 0.2366440 O_TOT= 16.3975922 <-- SPRD
|
|
Delta: O_D= -0.4374881E-05 O_OD= -0.8945338E-03 O_TOT= -0.8989086E-03 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 130
|
|
WF centre and spread 1 ( -0.011477, 3.957726, 0.025447 ) 2.70382187
|
|
WF centre and spread 2 ( -0.003440, 3.960370, 0.014340 ) 2.74820500
|
|
WF centre and spread 3 ( 0.015123, 3.975687, 0.014623 ) 2.74406632
|
|
WF centre and spread 4 ( 0.011478, 3.971604, 6.576888 ) 2.70387014
|
|
WF centre and spread 5 ( 0.003442, 3.968956, 6.587995 ) 2.74825786
|
|
WF centre and spread 6 ( -0.015127, 3.953641, 6.587712 ) 2.74408807
|
|
Sum of centres and spreads ( -0.000001, 23.787985, 19.807004 ) 16.39230926
|
|
|
|
130 -0.879E-03 0.0854791907 16.3923092639 0.04 <-- CONV
|
|
O_D= 0.0135983 O_OD= 0.2314192 O_TOT= 16.3923093 <-- SPRD
|
|
Delta: O_D= -0.6295526E-05 O_OD= -0.8724657E-03 O_TOT= -0.8787612E-03 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 140
|
|
WF centre and spread 1 ( -0.011616, 3.956886, 0.024692 ) 2.70554053
|
|
WF centre and spread 2 ( -0.003756, 3.962129, 0.014630 ) 2.74606297
|
|
WF centre and spread 3 ( 0.015561, 3.974814, 0.014951 ) 2.74196702
|
|
WF centre and spread 4 ( 0.011617, 3.972444, 6.577643 ) 2.70558767
|
|
WF centre and spread 5 ( 0.003758, 3.967197, 6.587705 ) 2.74611473
|
|
WF centre and spread 6 ( -0.015565, 3.954515, 6.587384 ) 2.74198751
|
|
Sum of centres and spreads ( -0.000001, 23.787985, 19.807004 ) 16.38726043
|
|
|
|
140 -0.817E-03 0.0824833271 16.3872604245 0.05 <-- CONV
|
|
O_D= 0.0135489 O_OD= 0.2264197 O_TOT= 16.3872604 <-- SPRD
|
|
Delta: O_D= -0.8002528E-05 O_OD= -0.8086722E-03 O_TOT= -0.8166747E-03 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 150
|
|
WF centre and spread 1 ( -0.011540, 3.956087, 0.023936 ) 2.70736714
|
|
WF centre and spread 2 ( -0.004142, 3.963811, 0.014927 ) 2.74392131
|
|
WF centre and spread 3 ( 0.015845, 3.973968, 0.015275 ) 2.73998428
|
|
WF centre and spread 4 ( 0.011540, 3.973244, 6.578399 ) 2.70741254
|
|
WF centre and spread 5 ( 0.004144, 3.965514, 6.587407 ) 2.74397132
|
|
WF centre and spread 6 ( -0.015848, 3.955361, 6.587060 ) 2.74000352
|
|
Sum of centres and spreads ( -0.000001, 23.787985, 19.807004 ) 16.38266010
|
|
|
|
150 -0.726E-03 0.0778161654 16.3826601037 0.05 <-- CONV
|
|
O_D= 0.0135128 O_OD= 0.2218555 O_TOT= 16.3826601 <-- SPRD
|
|
Delta: O_D= -0.9453087E-05 O_OD= -0.7161160E-03 O_TOT= -0.7255691E-03 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 160
|
|
WF centre and spread 1 ( -0.011291, 3.955348, 0.023207 ) 2.70923652
|
|
WF centre and spread 2 ( -0.004574, 3.965379, 0.015224 ) 2.74186161
|
|
WF centre and spread 3 ( 0.015999, 3.973169, 0.015587 ) 2.73816849
|
|
WF centre and spread 4 ( 0.011292, 3.973983, 6.579128 ) 2.70927985
|
|
WF centre and spread 5 ( 0.004576, 3.963946, 6.587110 ) 2.74190957
|
|
WF centre and spread 6 ( -0.016003, 3.956160, 6.586748 ) 2.73818654
|
|
Sum of centres and spreads ( -0.000001, 23.787985, 19.807004 ) 16.37864257
|
|
|
|
160 -0.620E-03 0.0719907829 16.3786425695 0.05 <-- CONV
|
|
O_D= 0.0134914 O_OD= 0.2178594 O_TOT= 16.3786426 <-- SPRD
|
|
Delta: O_D= -0.1062598E-04 O_OD= -0.6093677E-03 O_TOT= -0.6199936E-03 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 170
|
|
WF centre and spread 1 ( -0.010920, 3.954681, 0.022526 ) 2.71108663
|
|
WF centre and spread 2 ( -0.005029, 3.966808, 0.015511 ) 2.73994331
|
|
WF centre and spread 3 ( 0.016054, 3.972430, 0.015877 ) 2.73654813
|
|
WF centre and spread 4 ( 0.010920, 3.974650, 6.579809 ) 2.71112782
|
|
WF centre and spread 5 ( 0.005032, 3.962517, 6.586823 ) 2.73998921
|
|
WF centre and spread 6 ( -0.016057, 3.956900, 6.586458 ) 2.73656506
|
|
Sum of centres and spreads ( -0.000001, 23.787986, 19.807004 ) 16.37526016
|
|
|
|
170 -0.513E-03 0.0655066084 16.3752601608 0.06 <-- CONV
|
|
O_D= 0.0134835 O_OD= 0.2144849 O_TOT= 16.3752602 <-- SPRD
|
|
Delta: O_D= -0.1148214E-04 O_OD= -0.5010900E-03 O_TOT= -0.5125722E-03 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 180
|
|
WF centre and spread 1 ( -0.010473, 3.954091, 0.021905 ) 2.71286580
|
|
WF centre and spread 2 ( -0.005487, 3.968087, 0.015782 ) 2.73820220
|
|
WF centre and spread 3 ( 0.016038, 3.971759, 0.016140 ) 2.73513167
|
|
WF centre and spread 4 ( 0.010473, 3.975240, 6.580430 ) 2.71290494
|
|
WF centre and spread 5 ( 0.005489, 3.961239, 6.586552 ) 2.73824627
|
|
WF centre and spread 6 ( -0.016042, 3.957571, 6.586195 ) 2.73514754
|
|
Sum of centres and spreads ( -0.000001, 23.787986, 19.807004 ) 16.37249843
|
|
|
|
180 -0.412E-03 0.0587981407 16.3724984250 0.06 <-- CONV
|
|
O_D= 0.0134865 O_OD= 0.2117202 O_TOT= 16.3724984 <-- SPRD
|
|
Delta: O_D= -0.1198076E-04 O_OD= -0.4003936E-03 O_TOT= -0.4123744E-03 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 190
|
|
WF centre and spread 1 ( -0.009989, 3.953577, 0.021349 ) 2.71453613
|
|
WF centre and spread 2 ( -0.005932, 3.969213, 0.016032 ) 2.73665342
|
|
WF centre and spread 3 ( 0.015976, 3.971159, 0.016374 ) 2.73391248
|
|
WF centre and spread 4 ( 0.009989, 3.975754, 6.580987 ) 2.71457341
|
|
WF centre and spread 5 ( 0.005934, 3.960112, 6.586302 ) 2.73669597
|
|
WF centre and spread 6 ( -0.015980, 3.958170, 6.585961 ) 2.73392732
|
|
Sum of centres and spreads ( -0.000001, 23.787986, 19.807004 ) 16.37029873
|
|
|
|
190 -0.325E-03 0.0522051573 16.3702987312 0.06 <-- CONV
|
|
O_D= 0.0134972 O_OD= 0.2095098 O_TOT= 16.3702987 <-- SPRD
|
|
Delta: O_D= -0.1210944E-04 O_OD= -0.3125080E-03 O_TOT= -0.3246174E-03 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 200
|
|
WF centre and spread 1 ( -0.004581, 3.950937, 0.017526 ) 2.72854850
|
|
WF centre and spread 2 ( -0.009810, 3.976396, 0.017882 ) 2.72669179
|
|
WF centre and spread 3 ( 0.014411, 3.966631, 0.018019 ) 2.72643519
|
|
WF centre and spread 4 ( 0.004582, 3.978395, 6.584809 ) 2.72857891
|
|
WF centre and spread 5 ( 0.009813, 3.952930, 6.584452 ) 2.72673775
|
|
WF centre and spread 6 ( -0.014416, 3.962699, 6.584316 ) 2.72643241
|
|
Sum of centres and spreads ( -0.000003, 23.787987, 19.807003 ) 16.36342455
|
|
|
|
200 -0.541E-02 0.0459635261 16.3634245451 0.07 <-- CONV
|
|
O_D= 0.0136885 O_OD= 0.2024443 O_TOT= 16.3634245 <-- SPRD
|
|
Delta: O_D= 0.1637982E-03 O_OD= -0.5570949E-02 O_TOT= -0.5407151E-02 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
|
|
Writing checkpoint file wann.chk... done
|
|
|
|
Cycle: 210
|
|
WF centre and spread 1 ( -0.004702, 3.950840, 0.017575 ) 2.72819526
|
|
WF centre and spread 2 ( -0.009795, 3.976378, 0.017868 ) 2.72686113
|
|
WF centre and spread 3 ( 0.014504, 3.966772, 0.017961 ) 2.72653981
|
|
WF centre and spread 4 ( 0.004702, 3.978492, 6.584760 ) 2.72822682
|
|
WF centre and spread 5 ( 0.009797, 3.952947, 6.584466 ) 2.72689403
|
|
WF centre and spread 6 ( -0.014508, 3.962557, 6.584375 ) 2.72656041
|
|
Sum of centres and spreads ( -0.000001, 23.787986, 19.807004 ) 16.36327747
|
|
|
|
210 -0.515E-06 0.0015538268 16.3632774694 0.07 <-- CONV
|
|
O_D= 0.0136909 O_OD= 0.2022949 O_TOT= 16.3632775 <-- SPRD
|
|
Delta: O_D= 0.1023419E-05 O_OD= -0.1538682E-05 O_TOT= -0.5152630E-06 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 220
|
|
WF centre and spread 1 ( -0.004919, 3.950624, 0.017688 ) 2.72766448
|
|
WF centre and spread 2 ( -0.009782, 3.976290, 0.017828 ) 2.72702621
|
|
WF centre and spread 3 ( 0.014707, 3.967077, 0.017872 ) 2.72688397
|
|
WF centre and spread 4 ( 0.004920, 3.978707, 6.584646 ) 2.72769802
|
|
WF centre and spread 5 ( 0.009783, 3.953035, 6.584507 ) 2.72705415
|
|
WF centre and spread 6 ( -0.014709, 3.962251, 6.584464 ) 2.72691594
|
|
Sum of centres and spreads ( -0.000000, 23.787984, 19.807005 ) 16.36324278
|
|
|
|
220 -0.221E-06 0.0013826669 16.3632427748 0.07 <-- CONV
|
|
O_D= 0.0137136 O_OD= 0.2022375 O_TOT= 16.3632428 <-- SPRD
|
|
Delta: O_D= 0.7171344E-06 O_OD= -0.9385795E-06 O_TOT= -0.2214451E-06 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 230
|
|
WF centre and spread 1 ( -0.004948, 3.950590, 0.017704 ) 2.72759509
|
|
WF centre and spread 2 ( -0.009785, 3.976281, 0.017823 ) 2.72704927
|
|
WF centre and spread 3 ( 0.014738, 3.967120, 0.017860 ) 2.72692902
|
|
WF centre and spread 4 ( 0.004948, 3.978741, 6.584631 ) 2.72762845
|
|
WF centre and spread 5 ( 0.009786, 3.953044, 6.584511 ) 2.72707756
|
|
WF centre and spread 6 ( -0.014740, 3.962207, 6.584476 ) 2.72696029
|
|
Sum of centres and spreads ( -0.000000, 23.787984, 19.807005 ) 16.36323968
|
|
|
|
230 -0.168E-06 0.0012389306 16.3632396803 0.08 <-- CONV
|
|
O_D= 0.0137176 O_OD= 0.2022304 O_TOT= 16.3632397 <-- SPRD
|
|
Delta: O_D= 0.6282905E-06 O_OD= -0.7966837E-06 O_TOT= -0.1683932E-06 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 240
|
|
WF centre and spread 1 ( -0.004972, 3.950560, 0.017717 ) 2.72753669
|
|
WF centre and spread 2 ( -0.009788, 3.976273, 0.017818 ) 2.72706809
|
|
WF centre and spread 3 ( 0.014765, 3.967157, 0.017850 ) 2.72696745
|
|
WF centre and spread 4 ( 0.004973, 3.978771, 6.584618 ) 2.72757003
|
|
WF centre and spread 5 ( 0.009790, 3.953052, 6.584516 ) 2.72709636
|
|
WF centre and spread 6 ( -0.014767, 3.962170, 6.584485 ) 2.72699878
|
|
Sum of centres and spreads ( -0.000000, 23.787984, 19.807005 ) 16.36323740
|
|
|
|
240 -0.126E-06 0.0010718817 16.3632374033 0.08 <-- CONV
|
|
O_D= 0.0137210 O_OD= 0.2022247 O_TOT= 16.3632374 <-- SPRD
|
|
Delta: O_D= 0.5492162E-06 O_OD= -0.6750777E-06 O_TOT= -0.1258616E-06 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 250
|
|
WF centre and spread 1 ( -0.004993, 3.950534, 0.017728 ) 2.72748687
|
|
WF centre and spread 2 ( -0.009792, 3.976267, 0.017815 ) 2.72708415
|
|
WF centre and spread 3 ( 0.014789, 3.967189, 0.017842 ) 2.72700032
|
|
WF centre and spread 4 ( 0.004993, 3.978797, 6.584607 ) 2.72752020
|
|
WF centre and spread 5 ( 0.009793, 3.953058, 6.584520 ) 2.72711238
|
|
WF centre and spread 6 ( -0.014791, 3.962138, 6.584494 ) 2.72703178
|
|
Sum of centres and spreads ( -0.000000, 23.787984, 19.807005 ) 16.36323570
|
|
|
|
250 -0.941E-07 0.0009260094 16.3632357023 0.08 <-- CONV
|
|
O_D= 0.0137240 O_OD= 0.2022199 O_TOT= 16.3632357 <-- SPRD
|
|
Delta: O_D= 0.4798078E-06 O_OD= -0.5739367E-06 O_TOT= -0.9412890E-07 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 260
|
|
WF centre and spread 1 ( -0.005011, 3.950511, 0.017738 ) 2.72744438
|
|
WF centre and spread 2 ( -0.009796, 3.976263, 0.017811 ) 2.72709786
|
|
WF centre and spread 3 ( 0.014809, 3.967217, 0.017835 ) 2.72702845
|
|
WF centre and spread 4 ( 0.005011, 3.978820, 6.584597 ) 2.72747770
|
|
WF centre and spread 5 ( 0.009797, 3.953063, 6.584523 ) 2.72712604
|
|
WF centre and spread 6 ( -0.014812, 3.962110, 6.584501 ) 2.72706000
|
|
Sum of centres and spreads ( -0.000000, 23.787984, 19.807005 ) 16.36323443
|
|
|
|
260 -0.705E-07 0.0008006281 16.3632344284 0.09 <-- CONV
|
|
O_D= 0.0137267 O_OD= 0.2022159 O_TOT= 16.3632344 <-- SPRD
|
|
Delta: O_D= 0.4177741E-06 O_OD= -0.4883019E-06 O_TOT= -0.7052778E-07 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 270
|
|
WF centre and spread 1 ( -0.005025, 3.950491, 0.017746 ) 2.72740815
|
|
WF centre and spread 2 ( -0.009799, 3.976259, 0.017809 ) 2.72710956
|
|
WF centre and spread 3 ( 0.014828, 3.967241, 0.017829 ) 2.72705250
|
|
WF centre and spread 4 ( 0.005026, 3.978840, 6.584589 ) 2.72744145
|
|
WF centre and spread 5 ( 0.009801, 3.953066, 6.584526 ) 2.72713771
|
|
WF centre and spread 6 ( -0.014830, 3.962086, 6.584507 ) 2.72708411
|
|
Sum of centres and spreads ( -0.000000, 23.787984, 19.807005 ) 16.36323347
|
|
|
|
270 -0.530E-07 0.0006928710 16.3632334726 0.09 <-- CONV
|
|
O_D= 0.0137291 O_OD= 0.2022126 O_TOT= 16.3632335 <-- SPRD
|
|
Delta: O_D= 0.3619114E-06 O_OD= -0.4148621E-06 O_TOT= -0.5295070E-07 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 280
|
|
WF centre and spread 1 ( -0.005038, 3.950473, 0.017753 ) 2.72737724
|
|
WF centre and spread 2 ( -0.009803, 3.976256, 0.017806 ) 2.72711953
|
|
WF centre and spread 3 ( 0.014844, 3.967262, 0.017823 ) 2.72707308
|
|
WF centre and spread 4 ( 0.005039, 3.978858, 6.584582 ) 2.72741052
|
|
WF centre and spread 5 ( 0.009805, 3.953069, 6.584528 ) 2.72714768
|
|
WF centre and spread 6 ( -0.014846, 3.962065, 6.584512 ) 2.72710469
|
|
Sum of centres and spreads ( -0.000000, 23.787984, 19.807005 ) 16.36323276
|
|
|
|
280 -0.398E-07 0.0006002141 16.3632327541 0.09 <-- CONV
|
|
O_D= 0.0137313 O_OD= 0.2022097 O_TOT= 16.3632328 <-- SPRD
|
|
Delta: O_D= 0.3115258E-06 O_OD= -0.3513653E-06 O_TOT= -0.3983957E-07 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 290
|
|
WF centre and spread 1 ( -0.005049, 3.950457, 0.017758 ) 2.72735088
|
|
WF centre and spread 2 ( -0.009807, 3.976254, 0.017804 ) 2.72712804
|
|
WF centre and spread 3 ( 0.014858, 3.967280, 0.017819 ) 2.72709070
|
|
WF centre and spread 4 ( 0.005049, 3.978874, 6.584576 ) 2.72738413
|
|
WF centre and spread 5 ( 0.009808, 3.953072, 6.584530 ) 2.72715620
|
|
WF centre and spread 6 ( -0.014860, 3.962047, 6.584517 ) 2.72712227
|
|
Sum of centres and spreads ( -0.000000, 23.787984, 19.807005 ) 16.36323221
|
|
|
|
290 -0.300E-07 0.0005205044 16.3632322130 0.10 <-- CONV
|
|
O_D= 0.0137331 O_OD= 0.2022073 O_TOT= 16.3632322 <-- SPRD
|
|
Delta: O_D= 0.2661966E-06 O_OD= -0.2962392E-06 O_TOT= -0.3004257E-07 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 300
|
|
WF centre and spread 1 ( -0.005058, 3.950444, 0.017763 ) 2.72732838
|
|
WF centre and spread 2 ( -0.009810, 3.976252, 0.017802 ) 2.72713528
|
|
WF centre and spread 3 ( 0.014871, 3.967296, 0.017815 ) 2.72710579
|
|
WF centre and spread 4 ( 0.005058, 3.978888, 6.584571 ) 2.72736160
|
|
WF centre and spread 5 ( 0.009812, 3.953073, 6.584532 ) 2.72716350
|
|
WF centre and spread 6 ( -0.014873, 3.962032, 6.584521 ) 2.72713725
|
|
Sum of centres and spreads ( -0.000000, 23.787984, 19.807005 ) 16.36323181
|
|
|
|
300 -0.227E-07 0.0004519048 16.3632318045 0.11 <-- CONV
|
|
O_D= 0.0137348 O_OD= 0.2022052 O_TOT= 16.3632318 <-- SPRD
|
|
Delta: O_D= 0.2257061E-06 O_OD= -0.2484149E-06 O_TOT= -0.2270880E-07 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
|
|
Writing checkpoint file wann.chk... done
|
|
|
|
Cycle: 310
|
|
WF centre and spread 1 ( -0.005066, 3.950431, 0.017768 ) 2.72730918
|
|
WF centre and spread 2 ( -0.009814, 3.976251, 0.017801 ) 2.72714145
|
|
WF centre and spread 3 ( 0.014882, 3.967309, 0.017812 ) 2.72711874
|
|
WF centre and spread 4 ( 0.005066, 3.978900, 6.584567 ) 2.72734235
|
|
WF centre and spread 5 ( 0.009815, 3.953075, 6.584533 ) 2.72716974
|
|
WF centre and spread 6 ( -0.014884, 3.962018, 6.584524 ) 2.72715003
|
|
Sum of centres and spreads ( -0.000000, 23.787984, 19.807005 ) 16.36323150
|
|
|
|
310 -0.172E-07 0.0003928400 16.3632314954 0.11 <-- CONV
|
|
O_D= 0.0137363 O_OD= 0.2022034 O_TOT= 16.3632315 <-- SPRD
|
|
Delta: O_D= 0.1899575E-06 O_OD= -0.2071655E-06 O_TOT= -0.1720801E-07 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 320
|
|
WF centre and spread 1 ( -0.005073, 3.950421, 0.017771 ) 2.72729279
|
|
WF centre and spread 2 ( -0.009817, 3.976250, 0.017800 ) 2.72714670
|
|
WF centre and spread 3 ( 0.014891, 3.967321, 0.017809 ) 2.72712985
|
|
WF centre and spread 4 ( 0.005073, 3.978911, 6.584563 ) 2.72732590
|
|
WF centre and spread 5 ( 0.009818, 3.953076, 6.584534 ) 2.72717510
|
|
WF centre and spread 6 ( -0.014894, 3.962007, 6.584527 ) 2.72716092
|
|
Sum of centres and spreads ( -0.000000, 23.787984, 19.807005 ) 16.36323126
|
|
|
|
320 -0.131E-07 0.0003419369 16.3632312609 0.11 <-- CONV
|
|
O_D= 0.0137376 O_OD= 0.2022019 O_TOT= 16.3632313 <-- SPRD
|
|
Delta: O_D= 0.1588856E-06 O_OD= -0.1719586E-06 O_TOT= -0.1307304E-07 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 330
|
|
WF centre and spread 1 ( -0.005078, 3.950411, 0.017775 ) 2.72727877
|
|
WF centre and spread 2 ( -0.009820, 3.976249, 0.017799 ) 2.72715118
|
|
WF centre and spread 3 ( 0.014900, 3.967331, 0.017806 ) 2.72713940
|
|
WF centre and spread 4 ( 0.005079, 3.978920, 6.584560 ) 2.72731183
|
|
WF centre and spread 5 ( 0.009821, 3.953076, 6.584536 ) 2.72717969
|
|
WF centre and spread 6 ( -0.014902, 3.961996, 6.584529 ) 2.72717021
|
|
Sum of centres and spreads ( -0.000000, 23.787984, 19.807004 ) 16.36323108
|
|
|
|
330 -0.996E-08 0.0002980502 16.3632310825 0.12 <-- CONV
|
|
O_D= 0.0137388 O_OD= 0.2022005 O_TOT= 16.3632311 <-- SPRD
|
|
Delta: O_D= 0.1322852E-06 O_OD= -0.1422412E-06 O_TOT= -0.9955961E-08 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 340
|
|
WF centre and spread 1 ( -0.005083, 3.950403, 0.017777 ) 2.72726679
|
|
WF centre and spread 2 ( -0.009823, 3.976249, 0.017798 ) 2.72715498
|
|
WF centre and spread 3 ( 0.014908, 3.967340, 0.017804 ) 2.72714761
|
|
WF centre and spread 4 ( 0.005083, 3.978929, 6.584558 ) 2.72729978
|
|
WF centre and spread 5 ( 0.009824, 3.953077, 6.584537 ) 2.72718364
|
|
WF centre and spread 6 ( -0.014910, 3.961987, 6.584531 ) 2.72717814
|
|
Sum of centres and spreads ( -0.000000, 23.787984, 19.807004 ) 16.36323095
|
|
|
|
340 -0.760E-08 0.0002601195 16.3632309465 0.12 <-- CONV
|
|
O_D= 0.0137398 O_OD= 0.2021993 O_TOT= 16.3632309 <-- SPRD
|
|
Delta: O_D= 0.1099382E-06 O_OD= -0.1175384E-06 O_TOT= -0.7600143E-08 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 350
|
|
WF centre and spread 1 ( -0.005087, 3.950395, 0.017779 ) 2.72725653
|
|
WF centre and spread 2 ( -0.009825, 3.976248, 0.017797 ) 2.72715823
|
|
WF centre and spread 3 ( 0.014914, 3.967348, 0.017803 ) 2.72715468
|
|
WF centre and spread 4 ( 0.005088, 3.978936, 6.584555 ) 2.72728946
|
|
WF centre and spread 5 ( 0.009827, 3.953077, 6.584537 ) 2.72718703
|
|
WF centre and spread 6 ( -0.014917, 3.961980, 6.584533 ) 2.72718491
|
|
Sum of centres and spreads ( -0.000000, 23.787984, 19.807004 ) 16.36323084
|
|
|
|
350 -0.582E-08 0.0002273235 16.3632308425 0.12 <-- CONV
|
|
O_D= 0.0137408 O_OD= 0.2021983 O_TOT= 16.3632308 <-- SPRD
|
|
Delta: O_D= 0.9140502E-07 O_OD= -0.9722042E-07 O_TOT= -0.5815391E-08 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 360
|
|
WF centre and spread 1 ( -0.005091, 3.950388, 0.017781 ) 2.72724774
|
|
WF centre and spread 2 ( -0.009828, 3.976248, 0.017796 ) 2.72716101
|
|
WF centre and spread 3 ( 0.014920, 3.967354, 0.017801 ) 2.72716075
|
|
WF centre and spread 4 ( 0.005091, 3.978943, 6.584553 ) 2.72728061
|
|
WF centre and spread 5 ( 0.009829, 3.953077, 6.584538 ) 2.72718994
|
|
WF centre and spread 6 ( -0.014923, 3.961973, 6.584534 ) 2.72719070
|
|
Sum of centres and spreads ( -0.000000, 23.787984, 19.807004 ) 16.36323076
|
|
|
|
360 -0.446E-08 0.0001989220 16.3632307627 0.13 <-- CONV
|
|
O_D= 0.0137416 O_OD= 0.2021974 O_TOT= 16.3632308 <-- SPRD
|
|
Delta: O_D= 0.7619468E-07 O_OD= -0.8065459E-07 O_TOT= -0.4459906E-08 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 370
|
|
WF centre and spread 1 ( -0.005094, 3.950383, 0.017783 ) 2.72724021
|
|
WF centre and spread 2 ( -0.009830, 3.976248, 0.017796 ) 2.72716338
|
|
WF centre and spread 3 ( 0.014925, 3.967360, 0.017800 ) 2.72716598
|
|
WF centre and spread 4 ( 0.005094, 3.978949, 6.584552 ) 2.72727303
|
|
WF centre and spread 5 ( 0.009832, 3.953077, 6.584539 ) 2.72719245
|
|
WF centre and spread 6 ( -0.014928, 3.961967, 6.584536 ) 2.72719566
|
|
Sum of centres and spreads ( -0.000000, 23.787984, 19.807004 ) 16.36323070
|
|
|
|
370 -0.343E-08 0.0001742223 16.3632307014 0.13 <-- CONV
|
|
O_D= 0.0137423 O_OD= 0.2021966 O_TOT= 16.3632307 <-- SPRD
|
|
Delta: O_D= 0.6379793E-07 O_OD= -0.6722437E-07 O_TOT= -0.3426447E-08 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 380
|
|
WF centre and spread 1 ( -0.005096, 3.950377, 0.017784 ) 2.72723375
|
|
WF centre and spread 2 ( -0.009832, 3.976248, 0.017795 ) 2.72716540
|
|
WF centre and spread 3 ( 0.014930, 3.967366, 0.017799 ) 2.72717048
|
|
WF centre and spread 4 ( 0.005097, 3.978954, 6.584550 ) 2.72726652
|
|
WF centre and spread 5 ( 0.009834, 3.953077, 6.584539 ) 2.72719460
|
|
WF centre and spread 6 ( -0.014933, 3.961962, 6.584537 ) 2.72719991
|
|
Sum of centres and spreads ( -0.000000, 23.787984, 19.807004 ) 16.36323066
|
|
|
|
380 -0.264E-08 0.0001527441 16.3632306542 0.13 <-- CONV
|
|
O_D= 0.0137430 O_OD= 0.2021959 O_TOT= 16.3632307 <-- SPRD
|
|
Delta: O_D= 0.5370060E-07 O_OD= -0.5633798E-07 O_TOT= -0.2637385E-08 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 390
|
|
WF centre and spread 1 ( -0.005098, 3.950373, 0.017786 ) 2.72722821
|
|
WF centre and spread 2 ( -0.009834, 3.976248, 0.017795 ) 2.72716714
|
|
WF centre and spread 3 ( 0.014934, 3.967370, 0.017798 ) 2.72717434
|
|
WF centre and spread 4 ( 0.005099, 3.978958, 6.584549 ) 2.72726093
|
|
WF centre and spread 5 ( 0.009836, 3.953077, 6.584540 ) 2.72719645
|
|
WF centre and spread 6 ( -0.014937, 3.961958, 6.584538 ) 2.72720354
|
|
Sum of centres and spreads ( -0.000000, 23.787984, 19.807004 ) 16.36323062
|
|
|
|
390 -0.203E-08 0.0001340298 16.3632306178 0.14 <-- CONV
|
|
O_D= 0.0137436 O_OD= 0.2021953 O_TOT= 16.3632306 <-- SPRD
|
|
Delta: O_D= 0.4549216E-07 O_OD= -0.4752584E-07 O_TOT= -0.2033687E-08 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 400
|
|
WF centre and spread 1 ( -0.005100, 3.950369, 0.017787 ) 2.72722346
|
|
WF centre and spread 2 ( -0.009836, 3.976249, 0.017794 ) 2.72716862
|
|
WF centre and spread 3 ( 0.014938, 3.967374, 0.017797 ) 2.72717767
|
|
WF centre and spread 4 ( 0.005101, 3.978963, 6.584548 ) 2.72725614
|
|
WF centre and spread 5 ( 0.009838, 3.953077, 6.584540 ) 2.72719804
|
|
WF centre and spread 6 ( -0.014940, 3.961954, 6.584539 ) 2.72720666
|
|
Sum of centres and spreads ( -0.000000, 23.787984, 19.807004 ) 16.36323059
|
|
|
|
400 -0.157E-08 0.0001177383 16.3632305897 0.14 <-- CONV
|
|
O_D= 0.0137441 O_OD= 0.2021947 O_TOT= 16.3632306 <-- SPRD
|
|
Delta: O_D= 0.3876408E-07 O_OD= -0.4033536E-07 O_TOT= -0.1571276E-08 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
|
|
Writing checkpoint file wann.chk... done
|
|
|
|
Cycle: 410
|
|
WF centre and spread 1 ( -0.005102, 3.950365, 0.017788 ) 2.72721938
|
|
WF centre and spread 2 ( -0.009838, 3.976249, 0.017794 ) 2.72716989
|
|
WF centre and spread 3 ( 0.014941, 3.967377, 0.017796 ) 2.72718053
|
|
WF centre and spread 4 ( 0.005102, 3.978966, 6.584547 ) 2.72725203
|
|
WF centre and spread 5 ( 0.009839, 3.953076, 6.584540 ) 2.72719941
|
|
WF centre and spread 6 ( -0.014944, 3.961950, 6.584539 ) 2.72720934
|
|
Sum of centres and spreads ( -0.000000, 23.787984, 19.807004 ) 16.36323057
|
|
|
|
410 -0.122E-08 0.0001035691 16.3632305679 0.14 <-- CONV
|
|
O_D= 0.0137446 O_OD= 0.2021942 O_TOT= 16.3632306 <-- SPRD
|
|
Delta: O_D= 0.3321591E-07 O_OD= -0.3443263E-07 O_TOT= -0.1216719E-08 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 420
|
|
WF centre and spread 1 ( -0.005103, 3.950362, 0.017788 ) 2.72721588
|
|
WF centre and spread 2 ( -0.009839, 3.976249, 0.017793 ) 2.72717098
|
|
WF centre and spread 3 ( 0.014944, 3.967380, 0.017796 ) 2.72718299
|
|
WF centre and spread 4 ( 0.005104, 3.978970, 6.584546 ) 2.72724849
|
|
WF centre and spread 5 ( 0.009841, 3.953076, 6.584541 ) 2.72720058
|
|
WF centre and spread 6 ( -0.014946, 3.961947, 6.584540 ) 2.72721163
|
|
Sum of centres and spreads ( -0.000000, 23.787984, 19.807004 ) 16.36323055
|
|
|
|
420 -0.942E-09 0.0000911051 16.3632305510 0.14 <-- CONV
|
|
O_D= 0.0137450 O_OD= 0.2021938 O_TOT= 16.3632306 <-- SPRD
|
|
Delta: O_D= 0.2856698E-07 O_OD= -0.2950930E-07 O_TOT= -0.9423218E-09 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 430
|
|
WF centre and spread 1 ( -0.005104, 3.950359, 0.017789 ) 2.72721287
|
|
WF centre and spread 2 ( -0.009841, 3.976249, 0.017793 ) 2.72717192
|
|
WF centre and spread 3 ( 0.014947, 3.967383, 0.017795 ) 2.72718510
|
|
WF centre and spread 4 ( 0.005105, 3.978972, 6.584546 ) 2.72724546
|
|
WF centre and spread 5 ( 0.009842, 3.953076, 6.584541 ) 2.72720159
|
|
WF centre and spread 6 ( -0.014949, 3.961945, 6.584541 ) 2.72721360
|
|
Sum of centres and spreads ( -0.000000, 23.787984, 19.807004 ) 16.36323054
|
|
|
|
430 -0.731E-09 0.0000802740 16.3632305378 0.15 <-- CONV
|
|
O_D= 0.0137454 O_OD= 0.2021934 O_TOT= 16.3632305 <-- SPRD
|
|
Delta: O_D= 0.2468467E-07 O_OD= -0.2541615E-07 O_TOT= -0.7314753E-09 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 440
|
|
WF centre and spread 1 ( -0.005105, 3.950356, 0.017790 ) 2.72721028
|
|
WF centre and spread 2 ( -0.009842, 3.976250, 0.017793 ) 2.72717272
|
|
WF centre and spread 3 ( 0.014949, 3.967385, 0.017795 ) 2.72718692
|
|
WF centre and spread 4 ( 0.005106, 3.978975, 6.584545 ) 2.72724285
|
|
WF centre and spread 5 ( 0.009843, 3.953076, 6.584541 ) 2.72720246
|
|
WF centre and spread 6 ( -0.014951, 3.961942, 6.584541 ) 2.72721529
|
|
Sum of centres and spreads ( -0.000000, 23.787984, 19.807004 ) 16.36323053
|
|
|
|
440 -0.569E-09 0.0000707828 16.3632305276 0.15 <-- CONV
|
|
O_D= 0.0137457 O_OD= 0.2021931 O_TOT= 16.3632305 <-- SPRD
|
|
Delta: O_D= 0.2141272E-07 O_OD= -0.2198150E-07 O_TOT= -0.5687717E-09 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 450
|
|
WF centre and spread 1 ( -0.005106, 3.950354, 0.017790 ) 2.72720806
|
|
WF centre and spread 2 ( -0.009843, 3.976250, 0.017793 ) 2.72717341
|
|
WF centre and spread 3 ( 0.014951, 3.967387, 0.017794 ) 2.72718849
|
|
WF centre and spread 4 ( 0.005107, 3.978977, 6.584545 ) 2.72724061
|
|
WF centre and spread 5 ( 0.009845, 3.953075, 6.584541 ) 2.72720321
|
|
WF centre and spread 6 ( -0.014953, 3.961940, 6.584541 ) 2.72721673
|
|
Sum of centres and spreads ( -0.000000, 23.787984, 19.807004 ) 16.36323052
|
|
|
|
450 -0.442E-09 0.0000623953 16.3632305196 0.15 <-- CONV
|
|
O_D= 0.0137460 O_OD= 0.2021928 O_TOT= 16.3632305 <-- SPRD
|
|
Delta: O_D= 0.1862649E-07 O_OD= -0.1906859E-07 O_TOT= -0.4421068E-09 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 460
|
|
WF centre and spread 1 ( -0.005107, 3.950352, 0.017790 ) 2.72720616
|
|
WF centre and spread 2 ( -0.009844, 3.976250, 0.017793 ) 2.72717400
|
|
WF centre and spread 3 ( 0.014953, 3.967389, 0.017794 ) 2.72718983
|
|
WF centre and spread 4 ( 0.005107, 3.978979, 6.584544 ) 2.72723869
|
|
WF centre and spread 5 ( 0.009846, 3.953075, 6.584541 ) 2.72720386
|
|
WF centre and spread 6 ( -0.014955, 3.961938, 6.584542 ) 2.72721798
|
|
Sum of centres and spreads ( -0.000000, 23.787984, 19.807004 ) 16.36323051
|
|
|
|
460 -0.345E-09 0.0000550880 16.3632305134 0.16 <-- CONV
|
|
O_D= 0.0137463 O_OD= 0.2021925 O_TOT= 16.3632305 <-- SPRD
|
|
Delta: O_D= 0.1631441E-07 O_OD= -0.1665928E-07 O_TOT= -0.3448655E-09 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 470
|
|
WF centre and spread 1 ( -0.005108, 3.950350, 0.017791 ) 2.72720452
|
|
WF centre and spread 2 ( -0.009845, 3.976250, 0.017793 ) 2.72717451
|
|
WF centre and spread 3 ( 0.014954, 3.967391, 0.017793 ) 2.72719099
|
|
WF centre and spread 4 ( 0.005108, 3.978981, 6.584544 ) 2.72723704
|
|
WF centre and spread 5 ( 0.009847, 3.953075, 6.584542 ) 2.72720441
|
|
WF centre and spread 6 ( -0.014957, 3.961937, 6.584542 ) 2.72721904
|
|
Sum of centres and spreads ( -0.000000, 23.787984, 19.807004 ) 16.36323051
|
|
|
|
470 -0.268E-09 0.0000486214 16.3632305086 0.16 <-- CONV
|
|
O_D= 0.0137465 O_OD= 0.2021923 O_TOT= 16.3632305 <-- SPRD
|
|
Delta: O_D= 0.1427277E-07 O_OD= -0.1454108E-07 O_TOT= -0.2683116E-09 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 480
|
|
WF centre and spread 1 ( -0.005108, 3.950348, 0.017791 ) 2.72720312
|
|
WF centre and spread 2 ( -0.009846, 3.976251, 0.017792 ) 2.72717494
|
|
WF centre and spread 3 ( 0.014956, 3.967392, 0.017793 ) 2.72719198
|
|
WF centre and spread 4 ( 0.005109, 3.978983, 6.584544 ) 2.72723562
|
|
WF centre and spread 5 ( 0.009848, 3.953075, 6.584542 ) 2.72720489
|
|
WF centre and spread 6 ( -0.014958, 3.961936, 6.584542 ) 2.72721996
|
|
Sum of centres and spreads ( -0.000000, 23.787984, 19.807004 ) 16.36323051
|
|
|
|
480 -0.210E-09 0.0000430081 16.3632305048 0.16 <-- CONV
|
|
O_D= 0.0137467 O_OD= 0.2021920 O_TOT= 16.3632305 <-- SPRD
|
|
Delta: O_D= 0.1252705E-07 O_OD= -0.1273679E-07 O_TOT= -0.2097380E-09 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 490
|
|
WF centre and spread 1 ( -0.005109, 3.950347, 0.017791 ) 2.72720190
|
|
WF centre and spread 2 ( -0.009847, 3.976251, 0.017792 ) 2.72717531
|
|
WF centre and spread 3 ( 0.014957, 3.967393, 0.017793 ) 2.72719284
|
|
WF centre and spread 4 ( 0.005109, 3.978984, 6.584543 ) 2.72723439
|
|
WF centre and spread 5 ( 0.009848, 3.953074, 6.584542 ) 2.72720530
|
|
WF centre and spread 6 ( -0.014959, 3.961934, 6.584543 ) 2.72722075
|
|
Sum of centres and spreads ( -0.000000, 23.787984, 19.807004 ) 16.36323050
|
|
|
|
490 -0.165E-09 0.0000381911 16.3632305018 0.17 <-- CONV
|
|
O_D= 0.0137469 O_OD= 0.2021918 O_TOT= 16.3632305 <-- SPRD
|
|
Delta: O_D= 0.1096569E-07 O_OD= -0.1113051E-07 O_TOT= -0.1648282E-09 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 500
|
|
WF centre and spread 1 ( -0.005109, 3.950346, 0.017792 ) 2.72720087
|
|
WF centre and spread 2 ( -0.009848, 3.976251, 0.017792 ) 2.72717563
|
|
WF centre and spread 3 ( 0.014958, 3.967395, 0.017793 ) 2.72719358
|
|
WF centre and spread 4 ( 0.005110, 3.978986, 6.584543 ) 2.72723335
|
|
WF centre and spread 5 ( 0.009849, 3.953074, 6.584542 ) 2.72720565
|
|
WF centre and spread 6 ( -0.014961, 3.961933, 6.584543 ) 2.72722142
|
|
Sum of centres and spreads ( -0.000000, 23.787984, 19.807004 ) 16.36323050
|
|
|
|
500 -0.129E-09 0.0000337827 16.3632304994 0.17 <-- CONV
|
|
O_D= 0.0137471 O_OD= 0.2021917 O_TOT= 16.3632305 <-- SPRD
|
|
Delta: O_D= 0.9585812E-08 O_OD= -0.9714875E-08 O_TOT= -0.1290594E-09 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
|
|
Writing checkpoint file wann.chk... done
|
|
|
|
Cycle: 510
|
|
WF centre and spread 1 ( -0.005109, 3.950345, 0.017792 ) 2.72719997
|
|
WF centre and spread 2 ( -0.009848, 3.976251, 0.017792 ) 2.72717591
|
|
WF centre and spread 3 ( 0.014959, 3.967395, 0.017793 ) 2.72719421
|
|
WF centre and spread 4 ( 0.005110, 3.978987, 6.584543 ) 2.72723244
|
|
WF centre and spread 5 ( 0.009850, 3.953074, 6.584542 ) 2.72720596
|
|
WF centre and spread 6 ( -0.014962, 3.961932, 6.584543 ) 2.72722201
|
|
Sum of centres and spreads ( -0.000000, 23.787984, 19.807004 ) 16.36323050
|
|
|
|
510 -0.101E-09 0.0000300136 16.3632304976 0.17 <-- CONV
|
|
O_D= 0.0137472 O_OD= 0.2021915 O_TOT= 16.3632305 <-- SPRD
|
|
Delta: O_D= 0.8352279E-08 O_OD= -0.8453402E-08 O_TOT= -0.1011244E-09 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 520
|
|
WF centre and spread 1 ( -0.005110, 3.950344, 0.017792 ) 2.72719921
|
|
WF centre and spread 2 ( -0.009849, 3.976252, 0.017792 ) 2.72717614
|
|
WF centre and spread 3 ( 0.014960, 3.967396, 0.017792 ) 2.72719476
|
|
WF centre and spread 4 ( 0.005110, 3.978988, 6.584543 ) 2.72723167
|
|
WF centre and spread 5 ( 0.009850, 3.953074, 6.584542 ) 2.72720622
|
|
WF centre and spread 6 ( -0.014963, 3.961931, 6.584543 ) 2.72722250
|
|
Sum of centres and spreads ( -0.000000, 23.787984, 19.807004 ) 16.36323050
|
|
|
|
520 -0.785E-10 0.0000264217 16.3632304962 0.18 <-- CONV
|
|
O_D= 0.0137474 O_OD= 0.2021914 O_TOT= 16.3632305 <-- SPRD
|
|
Delta: O_D= 0.7323839E-08 O_OD= -0.7402338E-08 O_TOT= -0.7850076E-10 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 530
|
|
WF centre and spread 1 ( -0.005110, 3.950343, 0.017792 ) 2.72719855
|
|
WF centre and spread 2 ( -0.009849, 3.976252, 0.017792 ) 2.72717634
|
|
WF centre and spread 3 ( 0.014961, 3.967397, 0.017792 ) 2.72719523
|
|
WF centre and spread 4 ( 0.005110, 3.978989, 6.584543 ) 2.72723100
|
|
WF centre and spread 5 ( 0.009851, 3.953074, 6.584542 ) 2.72720644
|
|
WF centre and spread 6 ( -0.014963, 3.961931, 6.584543 ) 2.72722292
|
|
Sum of centres and spreads ( -0.000000, 23.787984, 19.807004 ) 16.36323050
|
|
|
|
530 -0.621E-10 0.0000235845 16.3632304950 0.18 <-- CONV
|
|
O_D= 0.0137475 O_OD= 0.2021913 O_TOT= 16.3632305 <-- SPRD
|
|
Delta: O_D= 0.6298981E-08 O_OD= -0.6361086E-08 O_TOT= -0.6210499E-10 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 540
|
|
WF centre and spread 1 ( -0.005110, 3.950342, 0.017792 ) 2.72719798
|
|
WF centre and spread 2 ( -0.009850, 3.976252, 0.017792 ) 2.72717652
|
|
WF centre and spread 3 ( 0.014961, 3.967398, 0.017792 ) 2.72719564
|
|
WF centre and spread 4 ( 0.005111, 3.978989, 6.584543 ) 2.72723043
|
|
WF centre and spread 5 ( 0.009852, 3.953074, 6.584542 ) 2.72720664
|
|
WF centre and spread 6 ( -0.014964, 3.961930, 6.584543 ) 2.72722330
|
|
Sum of centres and spreads ( -0.000000, 23.787984, 19.807004 ) 16.36323050
|
|
|
|
540 -0.488E-10 0.0000210742 16.3632304941 0.18 <-- CONV
|
|
O_D= 0.0137476 O_OD= 0.2021911 O_TOT= 16.3632305 <-- SPRD
|
|
Delta: O_D= 0.5347963E-08 O_OD= -0.5396753E-08 O_TOT= -0.4879297E-10 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
|
|
<<< Delta < 1.000E-10 over 5 iterations >>>
|
|
<<< Wannierisation convergence criteria satisfied >>>
|
|
|
|
Final State
|
|
WF centre and spread 1 ( -0.005110, 3.950342, 0.017792 ) 2.72719788
|
|
WF centre and spread 2 ( -0.009850, 3.976252, 0.017792 ) 2.72717628
|
|
WF centre and spread 3 ( 0.014962, 3.967398, 0.017792 ) 2.72719623
|
|
WF centre and spread 4 ( 0.005111, 3.978990, 6.584543 ) 2.72723020
|
|
WF centre and spread 5 ( 0.009852, 3.953073, 6.584542 ) 2.72720694
|
|
WF centre and spread 6 ( -0.014964, 3.961930, 6.584543 ) 2.72722296
|
|
Sum of centres and spreads ( -0.000001, 23.787985, 19.807004 ) 16.36323049
|
|
|
|
Spreads (Ang^2) Omega I = 16.147291750
|
|
================ Omega D = 0.013747629
|
|
Omega OD = 0.202191114
|
|
Final Spread (Ang^2) Omega Total = 16.363230494
|
|
------------------------------------------------------------------------------
|
|
|
|
Wannier centres written to file wann_centres.xyz
|
|
Time for wannierise 0.181 (sec)
|
|
|
|
Writing checkpoint file wann.chk... done
|
|
|
|
*---------------------------------------------------------------------------*
|
|
| PLOTTING |
|
|
*---------------------------------------------------------------------------*
|
|
|
|
|
|
Calculating interpolated band-structure
|
|
|
|
Time to calculate interpolated band structure 0.051 (sec)
|
|
|
|
Time for plotting 0.053 (sec)
|
|
Total Execution Time 0.247 (sec)
|
|
|
|
*===========================================================================*
|
|
| TIMING INFORMATION |
|
|
*===========================================================================*
|
|
| Tag Ncalls Time (s)|
|
|
|---------------------------------------------------------------------------|
|
|
|kmesh: get : 1 0.007|
|
|
|overlap: allocate : 1 0.000|
|
|
|overlap: read : 1 0.002|
|
|
|wann: main : 1 0.181|
|
|
|plot: main : 1 0.053|
|
|
*---------------------------------------------------------------------------*
|
|
|
|
All done: wannier90 exiting
|