mirror of https://gitlab.com/QEF/q-e.git
327 lines
20 KiB
Plaintext
327 lines
20 KiB
Plaintext
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+---------------------------------------------------+
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| WANNIER90 |
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+---------------------------------------------------+
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| Welcome to the Maximally-Localized |
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| Generalized Wannier Functions code |
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| http://www.wannier.org |
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| Wannier90 Developer Group: |
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| Giovanni Pizzi (EPFL) |
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| Valerio Vitale (Cambridge) |
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| David Vanderbilt (Rutgers University) |
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| Nicola Marzari (EPFL) |
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| Ivo Souza (Universidad del Pais Vasco) |
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| Arash A. Mostofi (Imperial College London) |
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| Jonathan R. Yates (University of Oxford) |
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| For the full list of Wannier90 3.x authors, |
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| please check the code documentation and the |
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| README on the GitHub page of the code |
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| Please cite |
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| [ref] "Wannier90 as a community code: |
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| new features and applications", |
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| G. Pizzi et al., J. Phys. Cond. Matt. 32, |
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| 165902 (2020). |
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| http://doi.org/10.1088/1361-648X/ab51ff |
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| in any publications arising from the use of |
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| this code. For the method please cite |
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| [ref] "Maximally Localized Generalised Wannier |
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| Functions for Composite Energy Bands" |
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| N. Marzari and D. Vanderbilt |
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| Phys. Rev. B 56 12847 (1997) |
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| [ref] "Maximally Localized Wannier Functions |
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| for Entangled Energy Bands" |
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| I. Souza, N. Marzari and D. Vanderbilt |
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| Phys. Rev. B 65 035109 (2001) |
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| Copyright (c) 1996-2020 |
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| The Wannier90 Developer Group and |
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| individual contributors |
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| Release: 3.1.0 5th March 2020 |
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| This program is free software; you can |
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| redistribute it and/or modify it under the terms |
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| of the GNU General Public License as published by |
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| the Free Software Foundation; either version 2 of |
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| the License, or (at your option) any later version|
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| This program is distributed in the hope that it |
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| will be useful, but WITHOUT ANY WARRANTY; without |
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| even the implied warranty of MERCHANTABILITY or |
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| FITNESS FOR A PARTICULAR PURPOSE. See the GNU |
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| General Public License for more details. |
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| You should have received a copy of the GNU General|
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| Public License along with this program; if not, |
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| write to the Free Software Foundation, Inc., |
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| 675 Mass Ave, Cambridge, MA 02139, USA. |
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+---------------------------------------------------+
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| Execution started on 5Jun2024 at 10:53:43 |
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+---------------------------------------------------+
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******************************************************************************
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* -> Using CODATA 2006 constant values *
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* (http://physics.nist.gov/cuu/Constants/index.html) *
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* -> Using Bohr value from CODATA *
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******************************************************************************
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Running in serial (with serial executable)
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------
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SYSTEM
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------
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Lattice Vectors (Ang)
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a_1 3.433500 1.982332 6.602333
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a_2 -3.433500 1.982332 6.602333
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a_3 0.000000 -3.964664 6.602333
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Unit Cell Volume: 269.62625 (Ang^3)
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Reciprocal-Space Vectors (Ang^-1)
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b_1 0.914983 0.528265 0.317220
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b_2 -0.914983 0.528265 0.317220
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b_3 0.000000 -1.056531 0.317220
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*----------------------------------------------------------------------------*
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| Site Fractional Coordinate Cartesian Coordinate (Ang) |
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+----------------------------------------------------------------------------+
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| Cr 1 0.33368 0.33368 -0.66632 | 0.00000 3.96466 0.00680 |
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| Cr 2 0.66632 0.66632 -0.33368 | 0.00000 3.96466 6.59553 |
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| I 1 0.56994 0.92223 -0.72907 | -1.20959 5.84849 5.03824 |
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| I 2 0.92223 0.27093 -0.43006 | 2.23624 4.07028 5.03824 |
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| I 3 0.27093 0.56994 -0.07777 | -1.02665 1.97522 5.03824 |
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| I 4 0.43006 0.07777 -0.27093 | 1.20959 2.08083 1.56409 |
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| I 5 1.07777 -0.27093 -0.56994 | 4.63076 3.85905 1.56409 |
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| I 6 0.72907 -0.56994 0.07777 | 4.46015 0.00712 1.56409 |
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*----------------------------------------------------------------------------*
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------------
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K-POINT GRID
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------------
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Grid size = 2 x 2 x 2 Total points = 8
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*---------------------------------- MAIN ------------------------------------*
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| Number of Wannier Functions : 2 |
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| Number of Objective Wannier Functions : 2 |
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| Number of input Bloch states : 2 |
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| Output verbosity (1=low, 5=high) : 1 |
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| Timing Level (1=low, 5=high) : 1 |
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| Optimisation (0=memory, 3=speed) : 3 |
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| Length Unit : Ang |
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| Post-processing setup (write *.nnkp) : F |
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| Using Gamma-only branch of algorithms : F |
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*----------------------------------------------------------------------------*
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*------------------------------- WANNIERISE ---------------------------------*
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| Total number of iterations : 1000 |
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| Number of CG steps before reset : 5 |
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| Trial step length for line search : 2.000 |
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| Convergence tolerence : 0.100E-09 |
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| Convergence window : 5 |
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| Iterations between writing output : 10 |
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| Iterations between backing up to disk : 100 |
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| Write r^2_nm to file : F |
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| Write xyz WF centres to file : T |
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| Write on-site energies <0n|H|0n> to file : F |
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| Use guiding centre to control phases : T |
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| Use phases for initial projections : F |
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| Iterations before starting guiding centres: 0 |
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| Iterations between using guiding centres : 1 |
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*----------------------------------------------------------------------------*
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*-------------------------------- PLOTTING ----------------------------------*
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| Plotting interpolated bandstructure : T |
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| Number of K-path sections : 4 |
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| Divisions along first K-path section : 100 |
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| Output format : gnuplot |
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| Output mode : s-k |
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*----------------------------------------------------------------------------*
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| K-space path sections: |
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| From: G 0.000 0.000 0.000 To: T 0.500 0.500 0.500 |
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| From: T 0.500 0.500 0.500 To: L 0.500 0.000 0.000 |
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| From: L 0.500 0.000 0.000 To: F 0.500 0.000 0.500 |
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| From: F 0.500 0.000 0.500 To: G 0.000 0.000 0.000 |
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*----------------------------------------------------------------------------*
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Time to read parameters 0.003 (sec)
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*---------------------------------- K-MESH ----------------------------------*
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+----------------------------------------------------------------------------+
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| Distance to Nearest-Neighbour Shells |
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| ------------------------------------ |
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| Shell Distance (Ang^-1) Multiplicity |
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| ----- ----------------- ------------ |
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| 1 0.475831 2 |
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| 2 0.551563 6 |
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| 3 0.616192 6 |
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| 4 0.825578 6 |
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| 5 0.914983 6 |
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| 6 0.951661 2 |
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| 7 0.952887 6 |
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| 8 1.031314 12 |
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| 9 1.068370 6 |
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| 10 1.103126 6 |
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| 11 1.229539 6 |
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| 12 1.232385 6 |
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| 13 1.320171 12 |
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| 14 1.321055 6 |
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| 15 1.374455 6 |
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| 16 1.406630 12 |
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| 17 1.427492 2 |
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| 18 1.433206 12 |
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| 19 1.532632 6 |
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| 20 1.534916 12 |
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| 21 1.584796 6 |
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| 22 1.606979 12 |
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| 23 1.651157 6 |
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| 24 1.654689 12 |
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| 25 1.671761 6 |
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| 26 1.695561 12 |
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| 27 1.784980 12 |
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| 28 1.822933 6 |
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| 29 1.829965 6 |
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| 30 1.848577 12 |
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| 31 1.887727 12 |
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| 32 1.890817 12 |
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| 33 1.903323 2 |
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| 34 1.905775 6 |
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| 35 1.911281 12 |
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| 36 1.930924 12 |
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+----------------------------------------------------------------------------+
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| The b-vectors are chosen automatically |
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| The following shells are used: 1, 2 |
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+----------------------------------------------------------------------------+
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| Shell # Nearest-Neighbours |
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| ----- -------------------- |
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| 1 2 |
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| 2 6 |
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+----------------------------------------------------------------------------+
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| Completeness relation is fully satisfied [Eq. (B1), PRB 56, 12847 (1997)] |
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+----------------------------------------------------------------------------+
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| b_k Vectors (Ang^-1) and Weights (Ang^2) |
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| ---------------------------------------- |
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| No. b_k(x) b_k(y) b_k(z) w_b |
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| --- -------------------------------- -------- |
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| 1 0.000000 0.000000 0.475831 1.810180 |
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| 2 0.000000 0.000000 -0.475831 1.810180 |
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| 3 0.000000 -0.528265 0.158610 1.194468 |
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| 4 -0.457491 0.264133 0.158610 1.194468 |
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| 5 0.457491 0.264133 0.158610 1.194468 |
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| 6 0.000000 0.528265 -0.158610 1.194468 |
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| 7 0.457491 -0.264133 -0.158610 1.194468 |
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| 8 -0.457491 -0.264133 -0.158610 1.194468 |
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+----------------------------------------------------------------------------+
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| b_k Directions (Ang^-1) |
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| ----------------------- |
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| No. x y z |
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| --- -------------------------------- |
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| 1 0.000000 0.000000 0.475831 |
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| 2 0.000000 -0.528265 0.158610 |
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| 3 -0.457491 0.264133 0.158610 |
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| 4 0.457491 0.264133 0.158610 |
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+----------------------------------------------------------------------------+
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Time to get kmesh 0.007 (sec)
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*============================================================================*
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| MEMORY ESTIMATE |
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| Maximum RAM allocated during each phase of the calculation |
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*============================================================================*
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| Wannierise: 0.02 Mb |
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| plot_wannier: 0.02 Mb |
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*----------------------------------------------------------------------------*
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Starting a new Wannier90 calculation ...
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Reading overlaps from wann.mmn : Created on 5Jun2024 at 10:53:43
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Reading projections from wann.amn : Created on 5Jun2024 at 10:53:43
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Time to read overlaps 0.000 (sec)
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Writing checkpoint file wann.chk... done
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*------------------------------- WANNIERISE ---------------------------------*
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+--------------------------------------------------------------------+<-- CONV
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| Iter Delta Spread RMS Gradient Spread (Ang^2) Time |<-- CONV
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+--------------------------------------------------------------------+<-- CONV
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------------------------------------------------------------------------------
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Initial State
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WF centre and spread 1 ( -0.000000, 3.964664, 0.006803 ) 0.25293839
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WF centre and spread 2 ( 0.000000, 3.964664, 6.595531 ) 0.25293839
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Sum of centres and spreads ( -0.000000, 7.929329, 6.602333 ) 0.50587678
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0 0.506E+00 0.0000000000 0.5058767775 0.00 <-- CONV
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O_D= 0.0000000 O_OD= 0.0000000 O_TOT= 0.5058768 <-- SPRD
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------------------------------------------------------------------------------
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Cycle: 1
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WF centre and spread 1 ( -0.000000, 3.964664, 0.006803 ) 0.25293839
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WF centre and spread 2 ( 0.000000, 3.964664, 6.595531 ) 0.25293839
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Sum of centres and spreads ( -0.000000, 7.929329, 6.602333 ) 0.50587678
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1 0.000E+00 0.0000000065 0.5058767775 0.00 <-- CONV
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O_D= 0.0000000 O_OD= 0.0000000 O_TOT= 0.5058768 <-- SPRD
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Delta: O_D= -0.1826680E-18 O_OD= -0.1471905E-17 O_TOT= 0.0000000E+00 <-- DLTA
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------------------------------------------------------------------------------
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<<< Delta < 1.000E-10 over 5 iterations >>>
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<<< Wannierisation convergence criteria satisfied >>>
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Final State
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WF centre and spread 1 ( -0.000000, 3.964664, 0.006803 ) 0.25293839
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WF centre and spread 2 ( 0.000000, 3.964664, 6.595531 ) 0.25293839
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Sum of centres and spreads ( -0.000000, 7.929329, 6.602333 ) 0.50587678
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Spreads (Ang^2) Omega I = 0.505876774
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================ Omega D = 0.000000000
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Omega OD = 0.000000004
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Final Spread (Ang^2) Omega Total = 0.505876778
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------------------------------------------------------------------------------
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Wannier centres written to file wann_centres.xyz
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Time for wannierise 0.001 (sec)
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Writing checkpoint file wann.chk... done
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*---------------------------------------------------------------------------*
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| PLOTTING |
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*---------------------------------------------------------------------------*
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Calculating interpolated band-structure
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Time to calculate interpolated band structure 0.005 (sec)
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Time for plotting 0.006 (sec)
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Total Execution Time 0.018 (sec)
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*===========================================================================*
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| TIMING INFORMATION |
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*===========================================================================*
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| Tag Ncalls Time (s)|
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|---------------------------------------------------------------------------|
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|kmesh: get : 1 0.007|
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|overlap: allocate : 1 0.000|
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|overlap: read : 1 0.000|
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|wann: main : 1 0.001|
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|plot: main : 1 0.006|
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*---------------------------------------------------------------------------*
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All done: wannier90 exiting
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