mirror of https://gitlab.com/QEF/q-e.git
569 lines
38 KiB
Plaintext
569 lines
38 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 31Aug2022 at 08:44:49 |
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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 -2.715500 0.000000 2.715500
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a_2 0.000000 2.715500 2.715500
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a_3 -2.715500 2.715500 0.000000
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Unit Cell Volume: 40.04786 (Ang^3)
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Reciprocal-Space Vectors (Ang^-1)
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b_1 -1.156911 -1.156911 1.156911
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b_2 1.156911 1.156911 1.156911
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b_3 -1.156911 1.156911 -1.156911
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*----------------------------------------------------------------------------*
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| Site Fractional Coordinate Cartesian Coordinate (Ang) |
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+----------------------------------------------------------------------------+
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| Si 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 |
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| Si 2 0.25000 0.25000 0.25000 | -1.35775 1.35775 1.35775 |
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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 : 4 |
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| Number of Objective Wannier Functions : 4 |
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| Number of input Bloch states : 16 |
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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 : F |
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| Use phases for initial projections : F |
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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 : 200 |
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| Mixing ratio : 0.500 |
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| Convergence tolerence : 1.000E-10 |
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| Convergence window : 3 |
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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 : 6 |
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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 0.500 0.000 0.500 |
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| From: X 0.500 0.000 0.500 To: U 0.625 0.250 0.625 |
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| From: K 0.375 0.375 0.750 To: G 0.000 0.000 0.000 |
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| From: G 0.000 0.000 0.000 To: L 0.500 0.500 0.500 |
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| From: L 0.500 0.500 0.500 To: W 0.500 0.250 0.750 |
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| From: W 0.500 0.250 0.750 To: U 0.500 0.000 0.500 |
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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 0.005 (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 1.001915 8 |
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| 2 1.156911 6 |
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| 3 1.636120 12 |
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| 4 1.918520 24 |
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| 5 2.003829 8 |
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| 6 2.313823 6 |
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| 7 2.521430 24 |
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| 8 2.586932 24 |
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| 9 2.833843 24 |
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| 10 3.005744 32 |
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| 11 3.272240 12 |
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| 12 3.422190 48 |
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| 13 3.470734 30 |
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| 14 3.658475 24 |
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| 15 3.793188 24 |
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| 16 3.837041 24 |
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| 17 4.007659 8 |
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| 18 4.131000 48 |
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| 19 4.171303 24 |
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| 20 4.328766 48 |
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| 21 4.443202 72 |
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| 22 4.627646 6 |
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| 23 4.734864 24 |
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| 24 4.770068 48 |
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| 25 4.908359 36 |
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| 26 5.009573 56 |
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| 27 5.042860 24 |
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| 28 5.173865 24 |
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| 29 5.269982 72 |
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| 30 5.301634 48 |
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| 31 5.426395 24 |
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| 32 5.518116 48 |
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| 33 5.667685 24 |
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| 34 5.755561 72 |
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| 35 5.784557 30 |
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| 36 5.899114 72 |
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+----------------------------------------------------------------------------+
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| The b-vectors are chosen automatically |
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| The following shells are used: 1 |
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+----------------------------------------------------------------------------+
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| Shell # Nearest-Neighbours |
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| ----- -------------------- |
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| 1 8 |
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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 -0.578456 0.578456 -0.578456 0.373568 |
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| 2 0.578456 0.578456 0.578456 0.373568 |
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| 3 -0.578456 -0.578456 0.578456 0.373568 |
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| 4 -0.578456 0.578456 0.578456 0.373568 |
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| 5 0.578456 -0.578456 0.578456 0.373568 |
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| 6 -0.578456 -0.578456 -0.578456 0.373568 |
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| 7 0.578456 0.578456 -0.578456 0.373568 |
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| 8 0.578456 -0.578456 -0.578456 0.373568 |
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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 -0.578456 0.578456 -0.578456 |
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| 2 0.578456 0.578456 0.578456 |
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| 3 -0.578456 -0.578456 0.578456 |
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| 4 -0.578456 0.578456 0.578456 |
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+----------------------------------------------------------------------------+
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Time to get kmesh 0.009 (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 0.35 Mb |
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| Wannierise: 0.06 Mb |
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| plot_wannier: 0.06 Mb |
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*----------------------------------------------------------------------------*
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Starting a new Wannier90 calculation ...
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Reading overlaps from Si_emp.mmn : Created on 31Aug2022 at 8:44:49
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Reading projections from Si_emp.amn : Created on 31Aug2022 at 8:44:49
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Time to read overlaps 0.012 (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: 7.14225 to 20.00000 (eV) |
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| Inner: 7.14225 to 9.20000 (eV) |
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+----------------------------------------------------------------------------+
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Number of target bands to extract: 4
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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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Using an inner window (linner = T)
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In dis_proj_froz... done
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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 6.86083634 6.69814753 2.429E-02 0.00 <-- DIS
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2 6.67259068 6.69216142 -2.924E-03 0.00 <-- DIS
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3 6.68176226 6.69147692 -1.452E-03 0.00 <-- DIS
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4 6.68659244 6.69110934 -6.751E-04 0.00 <-- DIS
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5 6.68886126 6.69088144 -3.019E-04 0.00 <-- DIS
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6 6.68987250 6.69072525 -1.275E-04 0.00 <-- DIS
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7 6.69028774 6.69060801 -4.787E-05 0.00 <-- DIS
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8 6.69042820 6.69051322 -1.271E-05 0.00 <-- DIS
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9 6.69044626 6.69043241 2.071E-06 0.00 <-- DIS
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10 6.69041279 6.69036112 7.723E-06 0.00 <-- DIS
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11 6.69035997 6.69029692 9.424E-06 0.00 <-- DIS
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12 6.69030201 6.69023842 9.504E-06 0.00 <-- DIS
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13 6.69024485 6.69018474 8.984E-06 0.00 <-- DIS
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15 6.69014046 6.69008966 7.593E-06 0.00 <-- DIS
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16 6.69009395 6.69004748 6.947E-06 0.00 <-- DIS
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17 6.69005103 6.69000845 6.364E-06 0.00 <-- DIS
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18 6.69001142 6.68997233 5.843E-06 0.00 <-- DIS
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20 6.68994104 6.68990790 4.954E-06 0.00 <-- DIS
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22 6.68988087 6.68985262 4.223E-06 0.01 <-- DIS
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24 6.68982930 6.68980514 3.612E-06 0.01 <-- DIS
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25 6.68980633 6.68978397 3.344E-06 0.01 <-- DIS
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26 6.68978505 6.68976434 3.096E-06 0.01 <-- DIS
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27 6.68976533 6.68974614 2.867E-06 0.01 <-- DIS
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28 6.68974704 6.68972927 2.657E-06 0.01 <-- DIS
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29 6.68973009 6.68971362 2.462E-06 0.01 <-- DIS
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30 6.68971437 6.68969911 2.282E-06 0.01 <-- DIS
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31 6.68969980 6.68968565 2.115E-06 0.01 <-- DIS
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32 6.68968628 6.68967317 1.961E-06 0.01 <-- DIS
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33 6.68967375 6.68966158 1.818E-06 0.01 <-- DIS
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34 6.68966212 6.68965084 1.686E-06 0.01 <-- DIS
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35 6.68965133 6.68964087 1.563E-06 0.01 <-- DIS
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36 6.68964132 6.68963162 1.450E-06 0.01 <-- DIS
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37 6.68963204 6.68962304 1.345E-06 0.01 <-- DIS
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38 6.68962342 6.68961508 1.248E-06 0.01 <-- DIS
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39 6.68961543 6.68960769 1.157E-06 0.01 <-- DIS
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40 6.68960802 6.68960083 1.074E-06 0.01 <-- DIS
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41 6.68960113 6.68959447 9.962E-07 0.01 <-- DIS
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42 6.68959475 6.68958856 9.243E-07 0.01 <-- DIS
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43 6.68958882 6.68958308 8.576E-07 0.01 <-- DIS
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44 6.68958332 6.68957800 7.958E-07 0.01 <-- DIS
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45 6.68957822 6.68957328 7.385E-07 0.01 <-- DIS
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46 6.68957348 6.68956889 6.853E-07 0.01 <-- DIS
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47 6.68956908 6.68956483 6.360E-07 0.01 <-- DIS
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48 6.68956500 6.68956105 5.903E-07 0.01 <-- DIS
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49 6.68956121 6.68955755 5.478E-07 0.01 <-- DIS
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50 6.68955770 6.68955430 5.085E-07 0.01 <-- DIS
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51 6.68955443 6.68955128 4.719E-07 0.01 <-- DIS
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52 6.68955140 6.68954847 4.380E-07 0.01 <-- DIS
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53 6.68954859 6.68954587 4.066E-07 0.01 <-- DIS
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54 6.68954598 6.68954346 3.774E-07 0.01 <-- DIS
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55 6.68954356 6.68954122 3.503E-07 0.01 <-- DIS
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56 6.68954131 6.68953913 3.252E-07 0.01 <-- DIS
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57 6.68953922 6.68953720 3.018E-07 0.01 <-- DIS
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58 6.68953728 6.68953541 2.802E-07 0.01 <-- DIS
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59 6.68953548 6.68953374 2.601E-07 0.01 <-- DIS
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60 6.68953381 6.68953220 2.415E-07 0.01 <-- DIS
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61 6.68953226 6.68953076 2.242E-07 0.01 <-- DIS
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62 6.68953082 6.68952943 2.081E-07 0.01 <-- DIS
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63 6.68952948 6.68952819 1.932E-07 0.01 <-- DIS
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64 6.68952824 6.68952704 1.793E-07 0.01 <-- DIS
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65 6.68952709 6.68952598 1.665E-07 0.01 <-- DIS
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66 6.68952602 6.68952499 1.546E-07 0.01 <-- DIS
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67 6.68952503 6.68952407 1.435E-07 0.01 <-- DIS
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68 6.68952411 6.68952322 1.332E-07 0.01 <-- DIS
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69 6.68952325 6.68952242 1.237E-07 0.01 <-- DIS
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70 6.68952246 6.68952169 1.148E-07 0.01 <-- DIS
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71 6.68952172 6.68952101 1.066E-07 0.02 <-- DIS
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72 6.68952103 6.68952037 9.897E-08 0.02 <-- DIS
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73 6.68952040 6.68951978 9.188E-08 0.02 <-- DIS
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74 6.68951981 6.68951924 8.531E-08 0.02 <-- DIS
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75 6.68951926 6.68951873 7.920E-08 0.02 <-- DIS
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76 6.68951875 6.68951826 7.353E-08 0.02 <-- DIS
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77 6.68951828 6.68951782 6.827E-08 0.02 <-- DIS
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78 6.68951784 6.68951742 6.338E-08 0.02 <-- DIS
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79 6.68951743 6.68951704 5.885E-08 0.02 <-- DIS
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80 6.68951705 6.68951669 5.463E-08 0.02 <-- DIS
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81 6.68951670 6.68951636 5.073E-08 0.02 <-- DIS
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82 6.68951638 6.68951606 4.710E-08 0.02 <-- DIS
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83 6.68951607 6.68951578 4.373E-08 0.02 <-- DIS
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84 6.68951579 6.68951552 4.060E-08 0.02 <-- DIS
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85 6.68951553 6.68951528 3.769E-08 0.02 <-- DIS
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86 6.68951529 6.68951506 3.500E-08 0.02 <-- DIS
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87 6.68951507 6.68951485 3.249E-08 0.02 <-- DIS
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88 6.68951486 6.68951465 3.017E-08 0.02 <-- DIS
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89 6.68951466 6.68951448 2.801E-08 0.02 <-- DIS
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90 6.68951448 6.68951431 2.601E-08 0.02 <-- DIS
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91 6.68951432 6.68951415 2.414E-08 0.02 <-- DIS
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92 6.68951416 6.68951401 2.242E-08 0.02 <-- DIS
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93 6.68951402 6.68951388 2.081E-08 0.02 <-- DIS
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94 6.68951388 6.68951375 1.933E-08 0.02 <-- DIS
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95 6.68951376 6.68951364 1.794E-08 0.02 <-- DIS
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96 6.68951364 6.68951353 1.666E-08 0.02 <-- DIS
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97 6.68951354 6.68951343 1.547E-08 0.02 <-- DIS
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98 6.68951344 6.68951334 1.436E-08 0.02 <-- DIS
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99 6.68951334 6.68951326 1.333E-08 0.02 <-- DIS
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100 6.68951326 6.68951318 1.238E-08 0.02 <-- DIS
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101 6.68951318 6.68951310 1.149E-08 0.02 <-- DIS
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102 6.68951311 6.68951303 1.067E-08 0.02 <-- DIS
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103 6.68951304 6.68951297 9.909E-09 0.02 <-- DIS
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104 6.68951297 6.68951291 9.200E-09 0.02 <-- DIS
|
|
105 6.68951291 6.68951286 8.542E-09 0.02 <-- DIS
|
|
106 6.68951286 6.68951281 7.931E-09 0.02 <-- DIS
|
|
107 6.68951281 6.68951276 7.364E-09 0.02 <-- DIS
|
|
108 6.68951276 6.68951271 6.837E-09 0.02 <-- DIS
|
|
109 6.68951272 6.68951267 6.348E-09 0.02 <-- DIS
|
|
110 6.68951268 6.68951264 5.894E-09 0.02 <-- DIS
|
|
111 6.68951264 6.68951260 5.473E-09 0.02 <-- DIS
|
|
112 6.68951260 6.68951257 5.081E-09 0.02 <-- DIS
|
|
113 6.68951257 6.68951254 4.718E-09 0.02 <-- DIS
|
|
114 6.68951254 6.68951251 4.381E-09 0.02 <-- DIS
|
|
115 6.68951251 6.68951248 4.067E-09 0.02 <-- DIS
|
|
116 6.68951249 6.68951246 3.776E-09 0.02 <-- DIS
|
|
117 6.68951246 6.68951244 3.506E-09 0.02 <-- DIS
|
|
118 6.68951244 6.68951242 3.256E-09 0.02 <-- DIS
|
|
119 6.68951242 6.68951240 3.023E-09 0.03 <-- DIS
|
|
120 6.68951240 6.68951238 2.807E-09 0.03 <-- DIS
|
|
121 6.68951238 6.68951236 2.606E-09 0.03 <-- DIS
|
|
122 6.68951236 6.68951235 2.419E-09 0.03 <-- DIS
|
|
123 6.68951235 6.68951233 2.246E-09 0.03 <-- DIS
|
|
124 6.68951233 6.68951232 2.086E-09 0.03 <-- DIS
|
|
125 6.68951232 6.68951231 1.937E-09 0.03 <-- DIS
|
|
126 6.68951231 6.68951230 1.798E-09 0.03 <-- DIS
|
|
127 6.68951230 6.68951229 1.670E-09 0.03 <-- DIS
|
|
128 6.68951229 6.68951228 1.550E-09 0.03 <-- DIS
|
|
129 6.68951228 6.68951227 1.439E-09 0.03 <-- DIS
|
|
130 6.68951227 6.68951226 1.336E-09 0.03 <-- DIS
|
|
131 6.68951226 6.68951225 1.241E-09 0.03 <-- DIS
|
|
132 6.68951225 6.68951224 1.152E-09 0.03 <-- DIS
|
|
133 6.68951224 6.68951224 1.070E-09 0.03 <-- DIS
|
|
134 6.68951224 6.68951223 9.933E-10 0.03 <-- DIS
|
|
135 6.68951223 6.68951222 9.223E-10 0.03 <-- DIS
|
|
136 6.68951222 6.68951222 8.563E-10 0.03 <-- DIS
|
|
137 6.68951222 6.68951221 7.951E-10 0.03 <-- DIS
|
|
138 6.68951221 6.68951221 7.382E-10 0.03 <-- DIS
|
|
139 6.68951221 6.68951220 6.855E-10 0.03 <-- DIS
|
|
140 6.68951220 6.68951220 6.365E-10 0.03 <-- DIS
|
|
141 6.68951220 6.68951220 5.910E-10 0.03 <-- DIS
|
|
142 6.68951220 6.68951219 5.487E-10 0.03 <-- DIS
|
|
143 6.68951219 6.68951219 5.095E-10 0.03 <-- DIS
|
|
144 6.68951219 6.68951219 4.731E-10 0.03 <-- DIS
|
|
145 6.68951219 6.68951218 4.392E-10 0.03 <-- DIS
|
|
146 6.68951218 6.68951218 4.078E-10 0.03 <-- DIS
|
|
147 6.68951218 6.68951218 3.787E-10 0.03 <-- DIS
|
|
148 6.68951218 6.68951218 3.516E-10 0.03 <-- DIS
|
|
149 6.68951218 6.68951217 3.265E-10 0.03 <-- DIS
|
|
150 6.68951217 6.68951217 3.031E-10 0.03 <-- DIS
|
|
151 6.68951217 6.68951217 2.815E-10 0.03 <-- DIS
|
|
152 6.68951217 6.68951217 2.614E-10 0.03 <-- DIS
|
|
153 6.68951217 6.68951217 2.427E-10 0.03 <-- DIS
|
|
154 6.68951217 6.68951217 2.253E-10 0.03 <-- DIS
|
|
155 6.68951217 6.68951216 2.092E-10 0.03 <-- DIS
|
|
156 6.68951216 6.68951216 1.943E-10 0.03 <-- DIS
|
|
157 6.68951216 6.68951216 1.804E-10 0.03 <-- DIS
|
|
158 6.68951216 6.68951216 1.675E-10 0.03 <-- DIS
|
|
159 6.68951216 6.68951216 1.555E-10 0.03 <-- DIS
|
|
160 6.68951216 6.68951216 1.444E-10 0.03 <-- DIS
|
|
161 6.68951216 6.68951216 1.341E-10 0.03 <-- DIS
|
|
162 6.68951216 6.68951216 1.245E-10 0.03 <-- DIS
|
|
163 6.68951216 6.68951216 1.156E-10 0.03 <-- DIS
|
|
164 6.68951216 6.68951216 1.074E-10 0.03 <-- DIS
|
|
165 6.68951216 6.68951215 9.969E-11 0.03 <-- DIS
|
|
166 6.68951215 6.68951215 9.257E-11 0.03 <-- DIS
|
|
167 6.68951215 6.68951215 8.595E-11 0.04 <-- DIS
|
|
|
|
<<< Delta < 1.000E-10 over 3 iterations >>>
|
|
<<< Disentanglement convergence criteria satisfied >>>
|
|
|
|
Final Omega_I 6.68951215 (Ang^2)
|
|
|
|
+----------------------------------------------------------------------------+
|
|
|
|
Time to disentangle bands 0.037 (sec)
|
|
|
|
Writing checkpoint file Si_emp.chk... done
|
|
|
|
|
|
*------------------------------- WANNIERISE ---------------------------------*
|
|
+--------------------------------------------------------------------+<-- CONV
|
|
| Iter Delta Spread RMS Gradient Spread (Ang^2) Time |<-- CONV
|
|
+--------------------------------------------------------------------+<-- CONV
|
|
|
|
------------------------------------------------------------------------------
|
|
Initial State
|
|
WF centre and spread 1 ( -0.693015, 2.022484, 2.022485 ) 1.99793961
|
|
WF centre and spread 2 ( -0.693015, 0.693015, 0.693015 ) 1.99794057
|
|
WF centre and spread 3 ( -2.022484, 2.022484, 0.693016 ) 1.99793959
|
|
WF centre and spread 4 ( -2.022484, 0.693015, 2.022484 ) 1.99794019
|
|
Sum of centres and spreads ( -5.430999, 5.430999, 5.431000 ) 7.99175996
|
|
|
|
0 0.799E+01 0.0000000000 7.9917599575 0.04 <-- CONV
|
|
O_D= 0.0482738 O_OD= 1.2539740 O_TOT= 7.9917600 <-- SPRD
|
|
------------------------------------------------------------------------------
|
|
Cycle: 1
|
|
WF centre and spread 1 ( -0.678570, 2.036929, 2.036930 ) 1.98240753
|
|
WF centre and spread 2 ( -0.678570, 0.678570, 0.678570 ) 1.98240861
|
|
WF centre and spread 3 ( -2.036929, 2.036929, 0.678571 ) 1.98240749
|
|
WF centre and spread 4 ( -2.036930, 0.678570, 2.036930 ) 1.98240809
|
|
Sum of centres and spreads ( -5.430999, 5.430998, 5.431000 ) 7.92963173
|
|
|
|
1 -0.621E-01 0.3902870553 7.9296317251 0.04 <-- CONV
|
|
O_D= 0.0000003 O_OD= 1.2401193 O_TOT= 7.9296317 <-- SPRD
|
|
Delta: O_D= -0.4827349E-01 O_OD= -0.1385474E-01 O_TOT= -0.6212823E-01 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
[ Adding random noise to search direction. Time 1 / 5 ]
|
|
Cycle: 10
|
|
WF centre and spread 1 ( -0.680395, 2.035178, 2.035261 ) 1.98192453
|
|
WF centre and spread 2 ( -0.678160, 0.679388, 0.679679 ) 1.98229753
|
|
WF centre and spread 3 ( -2.036708, 2.038050, 0.677352 ) 1.98257327
|
|
WF centre and spread 4 ( -2.038561, 0.677123, 2.038480 ) 1.98288062
|
|
Sum of centres and spreads ( -5.433823, 5.429740, 5.430772 ) 7.92967594
|
|
|
|
10 -0.465E-04 0.0113899199 7.9296759429 0.04 <-- CONV
|
|
O_D= 0.0000211 O_OD= 1.2401427 O_TOT= 7.9296759 <-- SPRD
|
|
Delta: O_D= -0.1849371E-04 O_OD= -0.2802124E-04 O_TOT= -0.4651495E-04 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 20
|
|
WF centre and spread 1 ( -0.678584, 2.036909, 2.036904 ) 1.98239856
|
|
WF centre and spread 2 ( -0.678567, 0.678578, 0.678571 ) 1.98240673
|
|
WF centre and spread 3 ( -2.036939, 2.036951, 0.678557 ) 1.98241050
|
|
WF centre and spread 4 ( -2.036949, 0.678542, 2.036965 ) 1.98241594
|
|
Sum of centres and spreads ( -5.431039, 5.430980, 5.430997 ) 7.92963174
|
|
|
|
20 -0.222E-07 0.0002501140 7.9296317388 0.04 <-- CONV
|
|
O_D= 0.0000003 O_OD= 1.2401193 O_TOT= 7.9296317 <-- SPRD
|
|
Delta: O_D= -0.1212082E-08 O_OD= -0.2102877E-07 O_TOT= -0.2224085E-07 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 30
|
|
WF centre and spread 1 ( -0.678565, 2.036934, 2.036935 ) 1.98240732
|
|
WF centre and spread 2 ( -0.678565, 0.678565, 0.678565 ) 1.98240860
|
|
WF centre and spread 3 ( -2.036934, 2.036935, 0.678565 ) 1.98240754
|
|
WF centre and spread 4 ( -2.036936, 0.678564, 2.036935 ) 1.98240826
|
|
Sum of centres and spreads ( -5.431000, 5.430998, 5.431000 ) 7.92963172
|
|
|
|
30 -0.383E-10 0.0000097948 7.9296317172 0.04 <-- CONV
|
|
O_D= 0.0000003 O_OD= 1.2401193 O_TOT= 7.9296317 <-- SPRD
|
|
Delta: O_D= -0.4681029E-10 O_OD= 0.8507195E-11 O_TOT= -0.3830269E-10 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
|
|
<<< Delta < 1.000E-10 over 5 iterations >>>
|
|
<<< Wannierisation convergence criteria satisfied >>>
|
|
|
|
Final State
|
|
WF centre and spread 1 ( -0.678565, 2.036934, 2.036935 ) 1.98240749
|
|
WF centre and spread 2 ( -0.678565, 0.678565, 0.678565 ) 1.98240863
|
|
WF centre and spread 3 ( -2.036934, 2.036935, 0.678565 ) 1.98240748
|
|
WF centre and spread 4 ( -2.036936, 0.678564, 2.036935 ) 1.98240812
|
|
Sum of centres and spreads ( -5.431000, 5.430998, 5.431000 ) 7.92963172
|
|
|
|
Spreads (Ang^2) Omega I = 6.689512154
|
|
================ Omega D = 0.000000286
|
|
Omega OD = 1.240119278
|
|
Final Spread (Ang^2) Omega Total = 7.929631717
|
|
------------------------------------------------------------------------------
|
|
|
|
Wannier centres written to file Si_emp_centres.xyz
|
|
Time for wannierise 0.008 (sec)
|
|
|
|
Writing checkpoint file Si_emp.chk... done
|
|
|
|
*---------------------------------------------------------------------------*
|
|
| PLOTTING |
|
|
*---------------------------------------------------------------------------*
|
|
|
|
|
|
Calculating interpolated band-structure
|
|
|
|
Time to calculate interpolated band structure 0.014 (sec)
|
|
|
|
Time for plotting 0.029 (sec)
|
|
Total Execution Time 0.099 (sec)
|
|
|
|
*===========================================================================*
|
|
| TIMING INFORMATION |
|
|
*===========================================================================*
|
|
| Tag Ncalls Time (s)|
|
|
|---------------------------------------------------------------------------|
|
|
|kmesh: get : 1 0.009|
|
|
|overlap: allocate : 1 0.000|
|
|
|overlap: read : 1 0.011|
|
|
|dis: main : 1 0.037|
|
|
|wann: main : 1 0.008|
|
|
|plot: main : 1 0.029|
|
|
*---------------------------------------------------------------------------*
|
|
|
|
All done: wannier90 exiting
|