+---------------------------------------------------+ | | | WANNIER90 | | | +---------------------------------------------------+ | | | Welcome to the Maximally-Localized | | Generalized Wannier Functions code | | http://www.wannier.org | | | | Wannier90 v2.x 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) | | David Strubbe (MIT, USA) | | Rei Sakuma (Lund University, Sweden) | | Yusuke Nomura (U. Tokyo, Japan) | | Takashi Koretsune (Riken, Japan) | | Yoshiro Nohara (ASMS Co. Ltd., Japan) | | Ryotaro Arita (Riken, Japan) | | Lorenzo Paulatto (UPMC Paris) | | Florian Thole (ETH Zurich) | | Pablo Garcia Fernandez (Unican, Spain) | | Dominik Gresch (ETH Zurich) | | Samuel Ponce (University of Oxford) | | Marco Gibertini (EPFL) | | Christian Stieger (ETHZ, CH) | | Stepan Tsirkin (Universidad del Pais Vasco) | | | | Wannier77 Authors: | | Nicola Marzari (EPFL) | | Ivo Souza (Universidad del Pais Vasco) | | David Vanderbilt (Rutgers University) | | | | Please cite | | | | [ref] "An updated version of Wannier90: | | A Tool for Obtaining Maximally Localised | | Wannier Functions", A. A. Mostofi, | | J. R. Yates, G. Pizzi, Y. S. Lee, | | I. Souza, D. Vanderbilt and N. Marzari, | | Comput. Phys. Commun. 185, 2309 (2014) | | http://dx.doi.org/10.1016/j.cpc.2014.05.003| | | | 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) 1996-2017 | | Arash A. Mostofi, Jonathan R. Yates, | | Young-Su Lee, Giovanni Pizzi, Ivo Souza, | | David Vanderbilt and Nicola Marzari | | | | Release: 2.1.0 13th January 2017 | | | | 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 19Dec2017 at 00:27:40 | +---------------------------------------------------+ ****************************************************************************** * -> Using CODATA 2006 constant values * * (http://physics.nist.gov/cuu/Constants/index.html) * * -> Using Bohr value from CODATA * ****************************************************************************** ------ SYSTEM ------ Lattice Vectors (Ang) a_1 11.959400 0.000000 0.000000 a_2 0.000000 11.959400 0.000000 a_3 0.000000 0.000000 11.959400 Unit Cell Volume: 1710.52016 (Ang^3) Reciprocal-Space Vectors (Ang^-1) b_1 0.525376 0.000000 0.000000 b_2 0.000000 0.525376 0.000000 b_3 0.000000 0.000000 0.525376 *----------------------------------------------------------------------------* | Site Fractional Coordinate Cartesian Coordinate (Ang) | +----------------------------------------------------------------------------+ | C 1 0.50170 0.50170 0.50170 | 6.00000 6.00000 6.00000 | | O 1 0.59953 0.50170 0.50170 | 7.17000 6.00000 6.00000 | | O 2 0.40387 0.50170 0.50170 | 4.83000 6.00000 6.00000 | *----------------------------------------------------------------------------* ------------ K-POINT GRID ------------ Grid size = 4 x 4 x 4 Total points = 64 *---------------------------------- MAIN ------------------------------------* | Number of Wannier Functions : 4 | | Number of input Bloch states : 4 | | 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 : 20 | | 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 : 1x 1x 1 | | Plotting mode (molecule or crystal) : crystal | | Plotting format : xcrysden | *----------------------------------------------------------------------------* Time to read parameters 0.496 (sec) *---------------------------------- K-MESH ----------------------------------* +----------------------------------------------------------------------------+ | Distance to Nearest-Neighbour Shells | | ------------------------------------ | | Shell Distance (Ang^-1) Multiplicity | | ----- ----------------- ------------ | | 1 0.131344 6 | | 2 0.185749 12 | | 3 0.227495 8 | | 4 0.262688 6 | | 5 0.293694 24 | | 6 0.321726 24 | | 7 0.371497 12 | | 8 0.394032 30 | | 9 0.415346 24 | | 10 0.435619 24 | | 11 0.454989 8 | | 12 0.473568 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 0.131344 0.000000 28.983381 | | 2 0.131344 0.000000 0.000000 28.983381 | | 3 0.000000 0.000000 0.131344 28.983381 | | 4 0.000000 0.000000 -0.131344 28.983381 | | 5 0.000000 -0.131344 0.000000 28.983381 | | 6 -0.131344 0.000000 0.000000 28.983381 | +----------------------------------------------------------------------------+ | b_k Directions (Ang^-1) | | ----------------------- | | No. x y z | | --- -------------------------------- | | 1 0.000000 0.131344 0.000000 | | 2 0.131344 0.000000 0.000000 | | 3 0.000000 0.000000 0.131344 | +----------------------------------------------------------------------------+ *============================================================================* | MEMORY ESTIMATE | | Maximum RAM allocated during each phase of the calculation | *============================================================================* | Wannierise: 0.33 Mb | | plot_wannier: 0.33 Mb | *----------------------------------------------------------------------------* Starting a new Wannier90 calculation ... Time to write kmesh 4.648 (sec) Exiting... co2.nnkp written.