mirror of https://gitlab.com/QEF/q-e.git
561 lines
38 KiB
Plaintext
561 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 2Oct2024 at 10:53:25 |
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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 0.002 (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 0.008 (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 2Oct2024 at 10:53:25
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Reading projections from Si_emp.amn : Created on 2Oct2024 at 10:53:25
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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: 6.76566 to 20.00000 (eV) |
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| Inner: 6.76566 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 6.86883590 6.70309349 2.473E-02 0.00 <-- DIS
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2 6.67766887 6.69676872 -2.852E-03 0.00 <-- DIS
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3 6.68652666 6.69595199 -1.408E-03 0.00 <-- DIS
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4 6.69119637 6.69550960 -6.442E-04 0.00 <-- DIS
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5 6.69336191 6.69523190 -2.793E-04 0.00 <-- DIS
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6 6.69429825 6.69503993 -1.108E-04 0.00 <-- DIS
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7 6.69465741 6.69489537 -3.554E-05 0.00 <-- DIS
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8 6.69475535 6.69477869 -3.486E-06 0.00 <-- DIS
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9 6.69474067 6.69467966 9.114E-06 0.00 <-- DIS
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10 6.69468149 6.69459282 1.324E-05 0.00 <-- DIS
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28 6.69388004 6.69385862 3.199E-06 0.01 <-- DIS
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35 6.69377664 6.69376456 1.805E-06 0.01 <-- DIS
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36 6.69376611 6.69375498 1.664E-06 0.01 <-- DIS
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37 6.69375641 6.69374614 1.534E-06 0.01 <-- DIS
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38 6.69374746 6.69373799 1.414E-06 0.01 <-- DIS
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39 6.69373920 6.69373048 1.304E-06 0.01 <-- DIS
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40 6.69373159 6.69372354 1.202E-06 0.01 <-- DIS
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41 6.69372457 6.69371715 1.109E-06 0.01 <-- DIS
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42 6.69371810 6.69371125 1.022E-06 0.01 <-- DIS
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43 6.69371212 6.69370581 9.428E-07 0.01 <-- DIS
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44 6.69370662 6.69370080 8.695E-07 0.01 <-- DIS
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45 6.69370154 6.69369617 8.019E-07 0.01 <-- DIS
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46 6.69369685 6.69369190 7.396E-07 0.01 <-- DIS
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47 6.69369253 6.69368796 6.822E-07 0.01 <-- DIS
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48 6.69368854 6.69368433 6.292E-07 0.01 <-- DIS
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49 6.69368486 6.69368098 5.804E-07 0.01 <-- DIS
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50 6.69368147 6.69367789 5.354E-07 0.01 <-- DIS
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51 6.69367834 6.69367504 4.938E-07 0.01 <-- DIS
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52 6.69367546 6.69367241 4.555E-07 0.01 <-- DIS
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53 6.69367279 6.69366998 4.202E-07 0.01 <-- DIS
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54 6.69367034 6.69366774 3.877E-07 0.01 <-- DIS
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55 6.69366807 6.69366568 3.576E-07 0.01 <-- DIS
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56 6.69366598 6.69366377 3.299E-07 0.01 <-- DIS
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57 6.69366405 6.69366201 3.043E-07 0.01 <-- DIS
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58 6.69366227 6.69366039 2.808E-07 0.01 <-- DIS
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59 6.69366063 6.69365889 2.590E-07 0.01 <-- DIS
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60 6.69365911 6.69365751 2.390E-07 0.01 <-- DIS
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61 6.69365772 6.69365624 2.205E-07 0.01 <-- DIS
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62 6.69365643 6.69365506 2.034E-07 0.01 <-- DIS
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63 6.69365524 6.69365398 1.876E-07 0.01 <-- DIS
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64 6.69365414 6.69365298 1.731E-07 0.01 <-- DIS
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65 6.69365313 6.69365206 1.597E-07 0.01 <-- DIS
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66 6.69365219 6.69365121 1.474E-07 0.01 <-- DIS
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67 6.69365133 6.69365042 1.360E-07 0.01 <-- DIS
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68 6.69365053 6.69364970 1.254E-07 0.01 <-- DIS
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69 6.69364980 6.69364903 1.157E-07 0.01 <-- DIS
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70 6.69364912 6.69364841 1.068E-07 0.01 <-- DIS
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71 6.69364850 6.69364784 9.851E-08 0.01 <-- DIS
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72 6.69364792 6.69364731 9.089E-08 0.01 <-- DIS
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73 6.69364739 6.69364683 8.386E-08 0.02 <-- DIS
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74 6.69364690 6.69364638 7.737E-08 0.02 <-- DIS
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75 6.69364645 6.69364597 7.139E-08 0.02 <-- DIS
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76 6.69364603 6.69364559 6.586E-08 0.02 <-- DIS
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77 6.69364565 6.69364524 6.077E-08 0.02 <-- DIS
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78 6.69364529 6.69364491 5.607E-08 0.02 <-- DIS
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79 6.69364496 6.69364462 5.173E-08 0.02 <-- DIS
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80 6.69364466 6.69364434 4.773E-08 0.02 <-- DIS
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81 6.69364438 6.69364409 4.404E-08 0.02 <-- DIS
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82 6.69364412 6.69364385 4.063E-08 0.02 <-- DIS
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83 6.69364388 6.69364363 3.749E-08 0.02 <-- DIS
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84 6.69364367 6.69364343 3.459E-08 0.02 <-- DIS
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85 6.69364346 6.69364325 3.192E-08 0.02 <-- DIS
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86 6.69364328 6.69364308 2.945E-08 0.02 <-- DIS
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87 6.69364310 6.69364292 2.717E-08 0.02 <-- DIS
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88 6.69364294 6.69364278 2.507E-08 0.02 <-- DIS
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89 6.69364280 6.69364264 2.313E-08 0.02 <-- DIS
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90 6.69364266 6.69364252 2.134E-08 0.02 <-- DIS
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91 6.69364254 6.69364241 1.969E-08 0.02 <-- DIS
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92 6.69364242 6.69364230 1.817E-08 0.02 <-- DIS
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93 6.69364232 6.69364220 1.676E-08 0.02 <-- DIS
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94 6.69364222 6.69364211 1.547E-08 0.02 <-- DIS
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95 6.69364213 6.69364203 1.427E-08 0.02 <-- DIS
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96 6.69364204 6.69364196 1.317E-08 0.02 <-- DIS
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97 6.69364197 6.69364189 1.215E-08 0.02 <-- DIS
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98 6.69364190 6.69364182 1.121E-08 0.02 <-- DIS
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99 6.69364183 6.69364176 1.034E-08 0.02 <-- DIS
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100 6.69364177 6.69364171 9.542E-09 0.02 <-- DIS
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101 6.69364171 6.69364166 8.805E-09 0.02 <-- DIS
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102 6.69364166 6.69364161 8.124E-09 0.02 <-- DIS
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103 6.69364162 6.69364157 7.495E-09 0.02 <-- DIS
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104 6.69364157 6.69364153 6.916E-09 0.02 <-- DIS
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105 6.69364153 6.69364149 6.381E-09 0.02 <-- DIS
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106 6.69364149 6.69364145 5.888E-09 0.02 <-- DIS
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107 6.69364146 6.69364142 5.432E-09 0.02 <-- DIS
|
|
108 6.69364143 6.69364139 5.012E-09 0.02 <-- DIS
|
|
109 6.69364140 6.69364137 4.625E-09 0.02 <-- DIS
|
|
110 6.69364137 6.69364134 4.267E-09 0.02 <-- DIS
|
|
111 6.69364135 6.69364132 3.937E-09 0.02 <-- DIS
|
|
112 6.69364132 6.69364130 3.632E-09 0.02 <-- DIS
|
|
113 6.69364130 6.69364128 3.352E-09 0.02 <-- DIS
|
|
114 6.69364128 6.69364126 3.092E-09 0.02 <-- DIS
|
|
115 6.69364126 6.69364124 2.853E-09 0.02 <-- DIS
|
|
116 6.69364125 6.69364123 2.633E-09 0.02 <-- DIS
|
|
117 6.69364123 6.69364122 2.429E-09 0.02 <-- DIS
|
|
118 6.69364122 6.69364120 2.241E-09 0.02 <-- DIS
|
|
119 6.69364120 6.69364119 2.068E-09 0.02 <-- DIS
|
|
120 6.69364119 6.69364118 1.908E-09 0.02 <-- DIS
|
|
121 6.69364118 6.69364117 1.760E-09 0.02 <-- DIS
|
|
122 6.69364117 6.69364116 1.624E-09 0.03 <-- DIS
|
|
123 6.69364116 6.69364115 1.499E-09 0.03 <-- DIS
|
|
124 6.69364115 6.69364114 1.383E-09 0.03 <-- DIS
|
|
125 6.69364114 6.69364114 1.276E-09 0.03 <-- DIS
|
|
126 6.69364114 6.69364113 1.177E-09 0.03 <-- DIS
|
|
127 6.69364113 6.69364112 1.086E-09 0.03 <-- DIS
|
|
128 6.69364112 6.69364112 1.002E-09 0.03 <-- DIS
|
|
129 6.69364112 6.69364111 9.245E-10 0.03 <-- DIS
|
|
130 6.69364111 6.69364111 8.530E-10 0.03 <-- DIS
|
|
131 6.69364111 6.69364110 7.870E-10 0.03 <-- DIS
|
|
132 6.69364110 6.69364110 7.262E-10 0.03 <-- DIS
|
|
133 6.69364110 6.69364109 6.700E-10 0.03 <-- DIS
|
|
134 6.69364109 6.69364109 6.182E-10 0.03 <-- DIS
|
|
135 6.69364109 6.69364109 5.704E-10 0.03 <-- DIS
|
|
136 6.69364109 6.69364108 5.262E-10 0.03 <-- DIS
|
|
137 6.69364108 6.69364108 4.855E-10 0.03 <-- DIS
|
|
138 6.69364108 6.69364108 4.480E-10 0.03 <-- DIS
|
|
139 6.69364108 6.69364108 4.133E-10 0.03 <-- DIS
|
|
140 6.69364108 6.69364107 3.813E-10 0.03 <-- DIS
|
|
141 6.69364107 6.69364107 3.518E-10 0.03 <-- DIS
|
|
142 6.69364107 6.69364107 3.246E-10 0.03 <-- DIS
|
|
143 6.69364107 6.69364107 2.995E-10 0.03 <-- DIS
|
|
144 6.69364107 6.69364107 2.763E-10 0.03 <-- DIS
|
|
145 6.69364107 6.69364107 2.550E-10 0.03 <-- DIS
|
|
146 6.69364107 6.69364106 2.352E-10 0.03 <-- DIS
|
|
147 6.69364106 6.69364106 2.170E-10 0.03 <-- DIS
|
|
148 6.69364106 6.69364106 2.002E-10 0.03 <-- DIS
|
|
149 6.69364106 6.69364106 1.848E-10 0.03 <-- DIS
|
|
150 6.69364106 6.69364106 1.705E-10 0.03 <-- DIS
|
|
151 6.69364106 6.69364106 1.573E-10 0.03 <-- DIS
|
|
152 6.69364106 6.69364106 1.451E-10 0.03 <-- DIS
|
|
153 6.69364106 6.69364106 1.339E-10 0.03 <-- DIS
|
|
154 6.69364106 6.69364106 1.235E-10 0.03 <-- DIS
|
|
155 6.69364106 6.69364106 1.140E-10 0.03 <-- DIS
|
|
156 6.69364106 6.69364106 1.051E-10 0.03 <-- DIS
|
|
157 6.69364106 6.69364105 9.700E-11 0.03 <-- DIS
|
|
158 6.69364105 6.69364105 8.949E-11 0.03 <-- DIS
|
|
159 6.69364105 6.69364105 8.257E-11 0.03 <-- DIS
|
|
|
|
<<< Delta < 1.000E-10 over 3 iterations >>>
|
|
<<< Disentanglement convergence criteria satisfied >>>
|
|
|
|
Final Omega_I 6.69364105 (Ang^2)
|
|
|
|
+----------------------------------------------------------------------------+
|
|
|
|
Time to disentangle bands 0.034 (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 ( -0.695243, 2.020256, 2.020257 ) 2.00219290
|
|
WF centre and spread 2 ( -0.695243, 0.695242, 0.695243 ) 2.00219100
|
|
WF centre and spread 3 ( -2.020259, 2.020260, 0.695241 ) 2.00218451
|
|
WF centre and spread 4 ( -2.020260, 0.695240, 2.020260 ) 2.00218947
|
|
Sum of centres and spreads ( -5.431005, 5.430997, 5.431000 ) 8.00875788
|
|
|
|
0 0.801E+01 0.0000000000 8.0087578812 0.03 <-- CONV
|
|
O_D= 0.0570413 O_OD= 1.2580755 O_TOT= 8.0087579 <-- SPRD
|
|
------------------------------------------------------------------------------
|
|
Cycle: 1
|
|
WF centre and spread 1 ( -0.678619, 2.036880, 2.036881 ) 1.98381599
|
|
WF centre and spread 2 ( -0.678619, 0.678619, 0.678619 ) 1.98381438
|
|
WF centre and spread 3 ( -2.036881, 2.036882, 0.678619 ) 1.98380828
|
|
WF centre and spread 4 ( -2.036884, 0.678616, 2.036883 ) 1.98381320
|
|
Sum of centres and spreads ( -5.431003, 5.430996, 5.431002 ) 7.93525185
|
|
|
|
1 -0.735E-01 0.4231559451 7.9352518488 0.03 <-- CONV
|
|
O_D= 0.0000002 O_OD= 1.2416106 O_TOT= 7.9352518 <-- SPRD
|
|
Delta: O_D= -0.5704114E-01 O_OD= -0.1646490E-01 O_TOT= -0.7350603E-01 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
[ Adding random noise to search direction. Time 1 / 5 ]
|
|
Cycle: 10
|
|
WF centre and spread 1 ( -0.680026, 2.035557, 2.035443 ) 1.98354967
|
|
WF centre and spread 2 ( -0.678308, 0.679296, 0.679371 ) 1.98378064
|
|
WF centre and spread 3 ( -2.036914, 2.037673, 0.677766 ) 1.98395497
|
|
WF centre and spread 4 ( -2.037918, 0.677433, 2.038195 ) 1.98399291
|
|
Sum of centres and spreads ( -5.433166, 5.429959, 5.430774 ) 7.93527818
|
|
|
|
10 -0.278E-04 0.0086774537 7.9352781838 0.04 <-- CONV
|
|
O_D= 0.0000133 O_OD= 1.2416239 O_TOT= 7.9352782 <-- SPRD
|
|
Delta: O_D= -0.8780440E-05 O_OD= -0.1900273E-04 O_TOT= -0.2778317E-04 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 20
|
|
WF centre and spread 1 ( -0.678626, 2.036865, 2.036865 ) 1.98381224
|
|
WF centre and spread 2 ( -0.678612, 0.678621, 0.678617 ) 1.98381409
|
|
WF centre and spread 3 ( -2.036894, 2.036906, 0.678602 ) 1.98381026
|
|
WF centre and spread 4 ( -2.036906, 0.678589, 2.036915 ) 1.98381525
|
|
Sum of centres and spreads ( -5.431038, 5.430982, 5.430998 ) 7.93525184
|
|
|
|
20 -0.127E-07 0.0001719534 7.9352518427 0.04 <-- CONV
|
|
O_D= 0.0000002 O_OD= 1.2416106 O_TOT= 7.9352518 <-- SPRD
|
|
Delta: O_D= -0.3781357E-08 O_OD= -0.8877927E-08 O_TOT= -0.1265928E-07 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 30
|
|
WF centre and spread 1 ( -0.678610, 2.036888, 2.036890 ) 1.98381593
|
|
WF centre and spread 2 ( -0.678611, 0.678611, 0.678611 ) 1.98381432
|
|
WF centre and spread 3 ( -2.036890, 2.036891, 0.678610 ) 1.98380827
|
|
WF centre and spread 4 ( -2.036893, 0.678607, 2.036891 ) 1.98381331
|
|
Sum of centres and spreads ( -5.431004, 5.430997, 5.431002 ) 7.93525183
|
|
|
|
30 -0.242E-10 0.0000085119 7.9352518294 0.04 <-- CONV
|
|
O_D= 0.0000002 O_OD= 1.2416106 O_TOT= 7.9352518 <-- SPRD
|
|
Delta: O_D= 0.1330652E-10 O_OD= -0.3747491E-10 O_TOT= -0.2416733E-10 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
|
|
<<< Delta < 1.000E-10 over 5 iterations >>>
|
|
<<< Wannierisation convergence criteria satisfied >>>
|
|
|
|
Final State
|
|
WF centre and spread 1 ( -0.678610, 2.036888, 2.036890 ) 1.98381598
|
|
WF centre and spread 2 ( -0.678611, 0.678611, 0.678611 ) 1.98381432
|
|
WF centre and spread 3 ( -2.036890, 2.036891, 0.678610 ) 1.98380824
|
|
WF centre and spread 4 ( -2.036893, 0.678607, 2.036891 ) 1.98381329
|
|
Sum of centres and spreads ( -5.431004, 5.430997, 5.431002 ) 7.93525183
|
|
|
|
Spreads (Ang^2) Omega I = 6.693641054
|
|
================ Omega D = 0.000000216
|
|
Omega OD = 1.241610559
|
|
Final Spread (Ang^2) Omega Total = 7.935251829
|
|
------------------------------------------------------------------------------
|
|
|
|
Wannier centres written to file Si_emp_centres.xyz
|
|
Time for wannierise 0.007 (sec)
|
|
|
|
Writing checkpoint file Si_emp.chk... done
|
|
|
|
*---------------------------------------------------------------------------*
|
|
| PLOTTING |
|
|
*---------------------------------------------------------------------------*
|
|
|
|
|
|
Calculating interpolated band-structure
|
|
|
|
Time to calculate interpolated band structure 0.006 (sec)
|
|
|
|
Time for plotting 0.012 (sec)
|
|
Total Execution Time 0.074 (sec)
|
|
|
|
*===========================================================================*
|
|
| TIMING INFORMATION |
|
|
*===========================================================================*
|
|
| Tag Ncalls Time (s)|
|
|
|---------------------------------------------------------------------------|
|
|
|kmesh: get : 1 0.008|
|
|
|overlap: allocate : 1 0.000|
|
|
|overlap: read : 1 0.011|
|
|
|dis: main : 1 0.034|
|
|
|wann: main : 1 0.007|
|
|
|plot: main : 1 0.012|
|
|
*---------------------------------------------------------------------------*
|
|
|
|
All done: wannier90 exiting
|