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