+---------------------------------------------------+ | | | WANNIER90 | | | +---------------------------------------------------+ | | | Welcome to the Maximally-Localized | | Generalized Wannier Functions code | | http://www.wannier.org | | | | Wannier90 Authors: | | Arash A. Mostofi (Imperial College London) | | Jonathan R. Yates (University of Oxford) | | Young-Su Lee (KIST, S. Korea) | | | | Wannier90 Contributors: | | Matthew Shelley (Imperial College London) | | Nicolas Poilvert (MIT) | | | | Wannier77 Authors: | | Nicola Marzari (University of Oxford) | | Ivo Souza (UC Berkeley) | | 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) 1996-2010 | | A. A. Mostofi, J. R. Yates, Y.-S. Lee, | | I. Souza, D. Vanderbilt and N. Marzari | | | | Release: 1.2 24th Jan 2010 | | | | 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 1May2013 at 22:55:25 | +---------------------------------------------------+ ------ SYSTEM ------ Lattice Vectors (Ang) a_1 4.168403 0.000000 0.000000 a_2 0.000000 4.168403 0.000000 a_3 0.000000 0.000000 4.168403 Unit Cell Volume: 72.42843 (Ang^3) Reciprocal-Space Vectors (Ang^-1) b_1 1.507336 0.000000 0.000000 b_2 0.000000 1.507336 0.000000 b_3 0.000000 0.000000 1.507336 *----------------------------------------------------------------------------* | Site Fractional Coordinate Cartesian Coordinate (Ang) | +----------------------------------------------------------------------------+ | Ni 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 | | O 1 0.50000 0.50000 0.50000 | 2.08420 2.08420 2.08420 | *----------------------------------------------------------------------------* ------------ K-POINT GRID ------------ Grid size = 4 x 4 x 4 Total points = 64 *---------------------------------- MAIN ------------------------------------* | Number of Wannier Functions : 5 | | Number of input Bloch states : 5 | | 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 | *----------------------------------------------------------------------------* *------------------------------- WANNIERISE ---------------------------------* | Total number of iterations : 1000 | | 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 | | Use guiding centre to control phases : F | *----------------------------------------------------------------------------* Time to read parameters 0.004 (sec) *---------------------------------- K-MESH ----------------------------------* +----------------------------------------------------------------------------+ | Distance to Nearest-Neighbour Shells | | ------------------------------------ | | Shell Distance (Ang^-1) Multiplicity | | ----- ----------------- ------------ | | 1 0.376834 6 | | 2 0.532924 12 | | 3 0.652696 8 | | 4 0.753668 6 | | 5 0.842627 24 | | 6 0.923051 24 | | 7 1.065848 12 | | 8 1.130502 30 | | 9 1.191654 24 | | 10 1.249817 24 | | 11 1.305392 8 | | 12 1.358695 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 0.376834 3.521029 | | 2 0.000000 0.376834 0.000000 3.521029 | | 3 0.376834 0.000000 0.000000 3.521029 | | 4 0.000000 0.000000 -0.376834 3.521029 | | 5 0.000000 -0.376834 0.000000 3.521029 | | 6 -0.376834 0.000000 0.000000 3.521029 | +----------------------------------------------------------------------------+ | b_k Directions (Ang^-1) | | ----------------------- | | No. x y z | | --- -------------------------------- | | 1 0.000000 0.000000 0.376834 | | 2 0.000000 0.376834 0.000000 | | 3 0.376834 0.000000 0.000000 | +----------------------------------------------------------------------------+ *============================================================================* | MEMORY ESTIMATE | | Maximum RAM allocated during each phase of the calculation | *============================================================================* | Wannierise: 0.49 Mb | *----------------------------------------------------------------------------* Starting a new Wannier90 calculation ... Time to write kmesh 0.148 (sec) Exiting... w90_NiO.nnkp written.