+---------------------------------------------------+ | | | WANNIER90 | | | +---------------------------------------------------+ | | | Welcome to the Maximally-Localized | | Generalized Wannier Functions code | | http://www.wannier.org | | | | Wannier90 v2.0 Authors: | | Arash A. Mostofi (Imperial College London) | | Giovanni Pizzi (EPFL) | | Ivo Souza (Universidad del Pais Vasco) | | Jonathan R. Yates (University of Oxford) | | | | Wannier90 Contributors: | | Young-Su Lee (KIST, S. Korea) | | Matthew Shelley (Imperial College London) | | Nicolas Poilvert (Penn State University) | | Raffaello Bianco (Paris 6 and CNRS) | | Gabriele Sclauzero (ETH Zurich) | | | | Wannier77 Authors: | | Nicola Marzari (EPFL) | | Ivo Souza (Universidad del Pais Vasco) | | David Vanderbilt (Rutgers University) | | | | Please cite | | | | [ref] "Wannier90: A Tool for Obtaining Maximally | | Localised Wannier Functions" | | A. A. Mostofi, J. R. Yates, Y.-S. Lee, | | I. Souza, D. Vanderbilt and N. Marzari | | Comput. Phys. Commun. 178, 685 (2008) | | | | in any publications arising from the use of | | this code. For the method please cite | | | | [ref] "Maximally Localized Generalised Wannier | | Functions for Composite Energy Bands" | | N. Marzari and D. Vanderbilt | | Phys. Rev. B 56 12847 (1997) | | | | [ref] "Maximally Localized Wannier Functions | | for Entangled Energy Bands" | | I. Souza, N. Marzari and D. Vanderbilt | | Phys. Rev. B 65 035109 (2001) | | | | | | Copyright (c) 1996-2015 | | Arash A. Mostofi, Jonathan R. Yates, | | Young-Su Lee, Giovanni Pizzi, Ivo Souza, | | David Vanderbilt and Nicola Marzari | | | | Release: 2.0.1 2nd April 2015 | | | | This program is free software; you can | | redistribute it and/or modify it under the terms | | of the GNU General Public License as published by | | the Free Software Foundation; either version 2 of | | the License, or (at your option) any later version| | | | This program is distributed in the hope that it | | will be useful, but WITHOUT ANY WARRANTY; without | | even the implied warranty of MERCHANTABILITY or | | FITNESS FOR A PARTICULAR PURPOSE. See the GNU | | General Public License for more details. | | | | You should have received a copy of the GNU General| | Public License along with this program; if not, | | write to the Free Software Foundation, Inc., | | 675 Mass Ave, Cambridge, MA 02139, USA. | | | +---------------------------------------------------+ | Execution started on 29Apr2015 at 13:12:32 | +---------------------------------------------------+ ****************************************************************************** * -> Using CODATA 2006 constant values * * (http://physics.nist.gov/cuu/Constants/index.html) * * -> Using Bohr value from CODATA * ****************************************************************************** ------ SYSTEM ------ Lattice Vectors (Ang) a_1 6.350127 0.000000 0.000000 a_2 0.000000 6.350127 0.000000 a_3 0.000000 0.000000 6.350127 Unit Cell Volume: 256.06318 (Ang^3) Reciprocal-Space Vectors (Ang^-1) b_1 0.989458 0.000000 0.000000 b_2 0.000000 0.989458 0.000000 b_3 0.000000 0.000000 0.989458 *----------------------------------------------------------------------------* | Site Fractional Coordinate Cartesian Coordinate (Ang) | +----------------------------------------------------------------------------+ | Au 1 -0.24267 0.12862 -0.28851 | -1.54095 0.81676 -1.83206 | | Pd 1 -0.24539 0.42515 0.02477 | -1.55825 2.69978 0.15727 | | Pd 2 -0.53543 0.11779 0.02654 | -3.40005 0.74797 0.16856 | | Pd 3 -0.23066 -0.17167 0.02203 | -1.46474 -1.09015 0.13989 | | Pd 4 0.05903 0.13493 0.01838 | 0.37484 0.85682 0.11669 | *----------------------------------------------------------------------------* ------------ K-POINT GRID ------------ Grid size = 3 x 3 x 3 Total points = 27 *---------------------------------- MAIN ------------------------------------* | Number of Wannier Functions : 38 | | Number of input Bloch states : 38 | | Output verbosity (1=low, 5=high) : 1 | | Timing Level (1=low, 5=high) : 1 | | Optimisation (0=memory, 3=speed) : 3 | | Length Unit : Ang | | Post-processing setup (write *.nnkp) : T | | Using Gamma-only branch of algorithms : F | | Wavefunction (UNK) file-type : unformatted | | Wavefunction spin channel : up | *----------------------------------------------------------------------------* *------------------------------- WANNIERISE ---------------------------------* | Total number of iterations : 4 | | Number of CG steps before reset : 5 | | Trial step length for line search : 2.000 | | Convergence tolerence : 0.100E-09 | | Convergence window : -1 | | Iterations between writing output : 1 | | Iterations between backing up to disk : 100 | | Write r^2_nm to file : F | | Write xyz WF centres to file : F | | Write on-site energies <0n|H|0n> to file : F | | Use guiding centre to control phases : F | | Use phases for initial projections : F | *----------------------------------------------------------------------------* *-------------------------------- PLOTTING ----------------------------------* | Plotting Wannier functions : T | | Size of supercell for plotting : 2x 2x 2 | | Plotting mode (molecule or crystal) : crystal | | Plotting format : xcrysden | *----------------------------------------------------------------------------* Time to read parameters 0.004 (sec) *---------------------------------- K-MESH ----------------------------------* +----------------------------------------------------------------------------+ | Distance to Nearest-Neighbour Shells | | ------------------------------------ | | Shell Distance (Ang^-1) Multiplicity | | ----- ----------------- ------------ | | 1 0.329819 6 | | 2 0.466435 12 | | 3 0.571264 8 | | 4 0.659639 6 | | 5 0.737499 24 | | 6 0.807889 24 | | 7 0.932870 12 | | 8 0.989458 30 | | 9 1.042981 24 | | 10 1.093887 24 | | 11 1.142528 8 | | 12 1.189181 24 | +----------------------------------------------------------------------------+ | The b-vectors are chosen automatically | | The following shells are used: 1 | +----------------------------------------------------------------------------+ | Shell # Nearest-Neighbours | | ----- -------------------- | | 1 6 | +----------------------------------------------------------------------------+ | Completeness relation is fully satisfied [Eq. (B1), PRB 56, 12847 (1997)] | +----------------------------------------------------------------------------+ | b_k Vectors (Ang^-1) and Weights (Ang^2) | | ---------------------------------------- | | No. b_k(x) b_k(y) b_k(z) w_b | | --- -------------------------------- -------- | | 1 0.000000 0.000000 0.329819 4.596397 | | 2 0.000000 0.329819 0.000000 4.596397 | | 3 0.329819 0.000000 0.000000 4.596397 | | 4 0.000000 0.000000 -0.329819 4.596397 | | 5 0.000000 -0.329819 0.000000 4.596397 | | 6 -0.329819 0.000000 0.000000 4.596397 | +----------------------------------------------------------------------------+ | b_k Directions (Ang^-1) | | ----------------------- | | No. x y z | | --- -------------------------------- | | 1 0.000000 0.000000 0.329819 | | 2 0.000000 0.329819 0.000000 | | 3 0.329819 0.000000 0.000000 | +----------------------------------------------------------------------------+ *============================================================================* | MEMORY ESTIMATE | | Maximum RAM allocated during each phase of the calculation | *============================================================================* | Wannierise: 9.90 Mb | *----------------------------------------------------------------------------* Starting a new Wannier90 calculation ... Time to write kmesh 0.029 (sec) Exiting... pd4au.nnkp written.