mirror of https://gitlab.com/QEF/q-e.git
437 lines
28 KiB
Plaintext
437 lines
28 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 29Jan2022 at 14:53:50 |
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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 : 4 |
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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 : 100 |
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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 : -1 |
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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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*-------------------------------- 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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| 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.mmn : Created on 29Jan2022 at 14:53:50
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Reading projections from Si.amn : Created on 29Jan2022 at 14:53:49
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Time to read overlaps 0.002 (sec)
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Writing checkpoint file Si.chk... done
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*------------------------------- WANNIERISE ---------------------------------*
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+--------------------------------------------------------------------+<-- CONV
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| Iter Delta Spread RMS Gradient Spread (Ang^2) Time |<-- CONV
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+--------------------------------------------------------------------+<-- CONV
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------------------------------------------------------------------------------
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Initial State
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WF centre and spread 1 ( 0.678722, 0.678722, 0.678722 ) 1.02981764
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WF centre and spread 2 ( 0.678722, -0.678722, -0.678722 ) 1.02981778
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WF centre and spread 3 ( -0.678722, 0.678722, -0.678722 ) 1.02981766
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WF centre and spread 4 ( -0.678722, -0.678722, 0.678722 ) 1.02981773
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Sum of centres and spreads ( -0.000000, 0.000000, 0.000000 ) 4.11927080
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0 0.412E+01 0.0000000000 4.1192708043 0.00 <-- CONV
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O_D= 0.0002977 O_OD= 0.4191029 O_TOT= 4.1192708 <-- SPRD
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------------------------------------------------------------------------------
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Cycle: 1
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WF centre and spread 1 ( 0.678875, 0.678876, 0.678876 ) 1.02461943
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WF centre and spread 2 ( 0.678875, -0.678875, -0.678876 ) 1.02461955
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WF centre and spread 3 ( -0.678876, 0.678876, -0.678875 ) 1.02461944
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WF centre and spread 4 ( -0.678876, -0.678876, 0.678876 ) 1.02461951
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Sum of centres and spreads ( -0.000000, 0.000000, 0.000000 ) 4.09847793
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1 -0.208E-01 0.2091228237 4.0984779262 0.00 <-- CONV
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O_D= 0.0000000 O_OD= 0.3986077 O_TOT= 4.0984779 <-- SPRD
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Delta: O_D= -0.2977078E-03 O_OD= -0.2049517E-01 O_TOT= -0.2079288E-01 <-- DLTA
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------------------------------------------------------------------------------
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Cycle: 10
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WF centre and spread 1 ( 0.678875, 0.678875, 0.678875 ) 1.02461935
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WF centre and spread 2 ( 0.678875, -0.678875, -0.678875 ) 1.02461945
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WF centre and spread 3 ( -0.678875, 0.678875, -0.678875 ) 1.02461936
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WF centre and spread 4 ( -0.678875, -0.678875, 0.678875 ) 1.02461943
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Sum of centres and spreads ( -0.000000, 0.000000, 0.000000 ) 4.09847758
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10 -0.888E-15 0.0000000506 4.0984775836 0.00 <-- CONV
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O_D= 0.0000000 O_OD= 0.3986074 O_TOT= 4.0984776 <-- SPRD
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Delta: O_D= 0.2553011E-15 O_OD= -0.1554312E-14 O_TOT= -0.8881784E-15 <-- DLTA
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------------------------------------------------------------------------------
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Cycle: 20
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WF centre and spread 1 ( 0.678875, 0.678875, 0.678875 ) 1.02461935
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WF centre and spread 2 ( 0.678875, -0.678875, -0.678875 ) 1.02461945
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WF centre and spread 3 ( -0.678875, 0.678875, -0.678875 ) 1.02461936
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WF centre and spread 4 ( -0.678875, -0.678875, 0.678875 ) 1.02461943
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Sum of centres and spreads ( -0.000000, 0.000000, 0.000000 ) 4.09847758
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20 0.000E+00 0.0000000081 4.0984775836 0.00 <-- CONV
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O_D= 0.0000000 O_OD= 0.3986074 O_TOT= 4.0984776 <-- SPRD
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Delta: O_D= 0.1467393E-16 O_OD= 0.2220446E-15 O_TOT= 0.0000000E+00 <-- DLTA
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------------------------------------------------------------------------------
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Cycle: 30
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WF centre and spread 1 ( 0.678875, 0.678875, 0.678875 ) 1.02461935
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WF centre and spread 2 ( 0.678875, -0.678875, -0.678875 ) 1.02461945
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WF centre and spread 3 ( -0.678875, 0.678875, -0.678875 ) 1.02461936
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WF centre and spread 4 ( -0.678875, -0.678875, 0.678875 ) 1.02461943
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Sum of centres and spreads ( -0.000000, 0.000000, 0.000000 ) 4.09847758
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30 0.000E+00 0.0000000041 4.0984775836 0.01 <-- CONV
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O_D= 0.0000000 O_OD= 0.3986074 O_TOT= 4.0984776 <-- SPRD
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Delta: O_D= 0.7746526E-17 O_OD= -0.5551115E-16 O_TOT= 0.0000000E+00 <-- DLTA
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------------------------------------------------------------------------------
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Cycle: 40
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WF centre and spread 1 ( 0.678875, 0.678875, 0.678875 ) 1.02461935
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WF centre and spread 2 ( 0.678875, -0.678875, -0.678875 ) 1.02461945
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WF centre and spread 3 ( -0.678875, 0.678875, -0.678875 ) 1.02461936
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WF centre and spread 4 ( -0.678875, -0.678875, 0.678875 ) 1.02461943
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Sum of centres and spreads ( -0.000000, 0.000000, 0.000000 ) 4.09847758
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40 0.000E+00 0.0000000019 4.0984775836 0.01 <-- CONV
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O_D= 0.0000000 O_OD= 0.3986074 O_TOT= 4.0984776 <-- SPRD
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Delta: O_D= 0.3778896E-17 O_OD= -0.1110223E-15 O_TOT= 0.0000000E+00 <-- DLTA
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------------------------------------------------------------------------------
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Cycle: 50
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WF centre and spread 1 ( 0.678875, 0.678875, 0.678875 ) 1.02461935
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WF centre and spread 2 ( 0.678875, -0.678875, -0.678875 ) 1.02461945
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WF centre and spread 3 ( -0.678875, 0.678875, -0.678875 ) 1.02461936
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WF centre and spread 4 ( -0.678875, -0.678875, 0.678875 ) 1.02461943
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Sum of centres and spreads ( -0.000000, 0.000000, 0.000000 ) 4.09847758
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50 0.888E-15 0.0000000009 4.0984775836 0.01 <-- CONV
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O_D= 0.0000000 O_OD= 0.3986074 O_TOT= 4.0984776 <-- SPRD
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Delta: O_D= 0.1840123E-17 O_OD= 0.2775558E-15 O_TOT= 0.8881784E-15 <-- DLTA
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------------------------------------------------------------------------------
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Cycle: 60
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WF centre and spread 1 ( 0.678875, 0.678875, 0.678875 ) 1.02461935
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WF centre and spread 2 ( 0.678875, -0.678875, -0.678875 ) 1.02461945
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WF centre and spread 3 ( -0.678875, 0.678875, -0.678875 ) 1.02461936
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WF centre and spread 4 ( -0.678875, -0.678875, 0.678875 ) 1.02461943
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Sum of centres and spreads ( -0.000000, 0.000000, 0.000000 ) 4.09847758
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60 0.888E-15 0.0000000004 4.0984775836 0.01 <-- CONV
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O_D= 0.0000000 O_OD= 0.3986074 O_TOT= 4.0984776 <-- SPRD
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Delta: O_D= 0.8958117E-18 O_OD= 0.6106227E-15 O_TOT= 0.8881784E-15 <-- DLTA
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------------------------------------------------------------------------------
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Cycle: 70
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WF centre and spread 1 ( 0.678875, 0.678875, 0.678875 ) 1.02461935
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WF centre and spread 2 ( 0.678875, -0.678875, -0.678875 ) 1.02461945
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WF centre and spread 3 ( -0.678875, 0.678875, -0.678875 ) 1.02461936
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WF centre and spread 4 ( -0.678875, -0.678875, 0.678875 ) 1.02461943
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Sum of centres and spreads ( -0.000000, 0.000000, 0.000000 ) 4.09847758
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70 0.888E-15 0.0000000002 4.0984775836 0.01 <-- CONV
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O_D= 0.0000000 O_OD= 0.3986074 O_TOT= 4.0984776 <-- SPRD
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Delta: O_D= 0.4362144E-18 O_OD= 0.2220446E-15 O_TOT= 0.8881784E-15 <-- DLTA
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------------------------------------------------------------------------------
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Cycle: 80
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WF centre and spread 1 ( 0.678875, 0.678875, 0.678875 ) 1.02461935
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WF centre and spread 2 ( 0.678875, -0.678875, -0.678875 ) 1.02461945
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WF centre and spread 3 ( -0.678875, 0.678875, -0.678875 ) 1.02461936
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WF centre and spread 4 ( -0.678875, -0.678875, 0.678875 ) 1.02461943
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Sum of centres and spreads ( -0.000000, 0.000000, 0.000000 ) 4.09847758
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80 0.888E-15 0.0000000001 4.0984775836 0.01 <-- CONV
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O_D= 0.0000000 O_OD= 0.3986074 O_TOT= 4.0984776 <-- SPRD
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Delta: O_D= 0.2124920E-18 O_OD= 0.4996004E-15 O_TOT= 0.8881784E-15 <-- DLTA
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------------------------------------------------------------------------------
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Cycle: 90
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WF centre and spread 1 ( 0.678875, 0.678875, 0.678875 ) 1.02461935
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WF centre and spread 2 ( 0.678875, -0.678875, -0.678875 ) 1.02461945
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WF centre and spread 3 ( -0.678875, 0.678875, -0.678875 ) 1.02461936
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WF centre and spread 4 ( -0.678875, -0.678875, 0.678875 ) 1.02461943
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Sum of centres and spreads ( -0.000000, 0.000000, 0.000000 ) 4.09847758
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90 0.000E+00 0.0000000000 4.0984775836 0.01 <-- CONV
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O_D= 0.0000000 O_OD= 0.3986074 O_TOT= 4.0984776 <-- SPRD
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Delta: O_D= 0.1035515E-18 O_OD= 0.4440892E-15 O_TOT= 0.0000000E+00 <-- DLTA
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------------------------------------------------------------------------------
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Cycle: 100
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WF centre and spread 1 ( 0.678875, 0.678875, 0.678875 ) 1.02461935
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WF centre and spread 2 ( 0.678875, -0.678875, -0.678875 ) 1.02461945
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WF centre and spread 3 ( -0.678875, 0.678875, -0.678875 ) 1.02461936
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|
WF centre and spread 4 ( -0.678875, -0.678875, 0.678875 ) 1.02461943
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|
Sum of centres and spreads ( -0.000000, 0.000000, 0.000000 ) 4.09847758
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|
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100 0.000E+00 0.0000000000 4.0984775836 0.02 <-- CONV
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O_D= 0.0000000 O_OD= 0.3986074 O_TOT= 4.0984776 <-- SPRD
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|
Delta: O_D= 0.5047969E-19 O_OD= -0.2775558E-15 O_TOT= 0.0000000E+00 <-- DLTA
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|
------------------------------------------------------------------------------
|
|
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Writing checkpoint file Si.chk... done
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|
|
|
Final State
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|
WF centre and spread 1 ( 0.678875, 0.678875, 0.678875 ) 1.02461935
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|
WF centre and spread 2 ( 0.678875, -0.678875, -0.678875 ) 1.02461945
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|
WF centre and spread 3 ( -0.678875, 0.678875, -0.678875 ) 1.02461936
|
|
WF centre and spread 4 ( -0.678875, -0.678875, 0.678875 ) 1.02461943
|
|
Sum of centres and spreads ( -0.000000, 0.000000, 0.000000 ) 4.09847758
|
|
|
|
Spreads (Ang^2) Omega I = 3.699870178
|
|
================ Omega D = 0.000000000
|
|
Omega OD = 0.398607405
|
|
Final Spread (Ang^2) Omega Total = 4.098477584
|
|
------------------------------------------------------------------------------
|
|
|
|
Wannier centres written to file Si_centres.xyz
|
|
Time for wannierise 0.016 (sec)
|
|
|
|
Writing checkpoint file Si.chk... done
|
|
|
|
*---------------------------------------------------------------------------*
|
|
| PLOTTING |
|
|
*---------------------------------------------------------------------------*
|
|
|
|
|
|
Calculating interpolated band-structure
|
|
|
|
Time to calculate interpolated band structure 0.015 (sec)
|
|
|
|
Time for plotting 0.027 (sec)
|
|
Total Execution Time 0.059 (sec)
|
|
|
|
*===========================================================================*
|
|
| TIMING INFORMATION |
|
|
*===========================================================================*
|
|
| Tag Ncalls Time (s)|
|
|
|---------------------------------------------------------------------------|
|
|
|kmesh: get : 1 0.009|
|
|
|overlap: allocate : 1 0.000|
|
|
|overlap: read : 1 0.001|
|
|
|wann: main : 1 0.016|
|
|
|plot: main : 1 0.027|
|
|
*---------------------------------------------------------------------------*
|
|
|
|
All done: wannier90 exiting
|