+---------------------------------------------------+ | | | WANNIER90 | | | +---------------------------------------------------+ | | | Welcome to the Maximally-Localized | | Generalized Wannier Functions code | | http://www.wannier.org | | | | Authors: | | Arash A. Mostofi (Imperial College London) | | Jonathan R. Yates (University of Cambridge) | | Young-Su Lee (KIST, S. Korea) | | | | | | 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. | | | | | | Wannier90 is based on routines written by | | Nicola Marzari, Ivo Souza and David Vanderbilt. | | 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) 1997-2007 J. Yates, A. Mostofi, | | Y.-S Lee, N. Marzari, I. Souza, D. Vanderbilt | | | | Release: 1.1.1 10th May 2008 | | | | 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 1May2012 at 22:05:21 | +---------------------------------------------------+ Wannier90 is running in LIBRARY MODE Setting up k-point neighbours... ------ SYSTEM ------ Lattice Vectors (Ang) a_1 2.434755 0.000000 0.000000 a_2 -1.217377 2.108560 0.000000 a_3 0.000000 0.000000 8.006269 Unit Cell Volume: 41.10279 (Ang^3) Reciprocal-Space Vectors (Ang^-1) b_1 2.580623 1.489924 0.000000 b_2 0.000000 2.979847 0.000000 b_3 0.000000 0.000000 0.784783 *----------------------------------------------------------------------------* | Site Fractional Coordinate Cartesian Coordinate (Ang) | +----------------------------------------------------------------------------+ | C 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 | | C 2 0.33333 0.66667 0.00000 | 0.00000 1.40571 0.00000 | *----------------------------------------------------------------------------* ----------- PROJECTIONS ----------- +----------------------------------------------------------------------------+ | Frac. Coord. l mr r z-axis x-axis Z/a | +----------------------------------------------------------------------------+ | 0.00 0.00 0.00 0 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 | | 0.50 0.50 0.00 0 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 | | 0.00 0.50 0.00 0 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 | | 0.17 0.33 0.00 1 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 | | -0.17 -0.33 0.00 1 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 | | 0.50 0.00 0.19 0 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 | | 0.50 0.00 -0.19 0 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 | +----------------------------------------------------------------------------+ ------------ K-POINT GRID ------------ Grid size = 24 x 24 x 1 Total points = 576 *----------------------------------------------------------------------------* | k-point Fractional Coordinate Cartesian Coordinate (Ang^-1) | +----------------------------------------------------------------------------+ | 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 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536 0.29167 0.91667 0.00000 | 0.75268 3.16609 0.00000 | | 537 0.33333 0.91667 0.00000 | 0.86021 3.22817 0.00000 | | 538 0.37500 0.91667 0.00000 | 0.96773 3.29025 0.00000 | | 539 0.41667 0.91667 0.00000 | 1.07526 3.35233 0.00000 | | 540 0.45833 0.91667 0.00000 | 1.18279 3.41441 0.00000 | | 541 0.50000 0.91667 0.00000 | 1.29031 3.47649 0.00000 | | 542 0.54167 0.91667 0.00000 | 1.39784 3.53857 0.00000 | | 543 0.58333 0.91667 0.00000 | 1.50536 3.60065 0.00000 | | 544 0.62500 0.91667 0.00000 | 1.61289 3.66273 0.00000 | | 545 0.66667 0.91667 0.00000 | 1.72042 3.72481 0.00000 | | 546 0.70833 0.91667 0.00000 | 1.82794 3.78689 0.00000 | | 547 0.75000 0.91667 0.00000 | 1.93547 3.84897 0.00000 | | 548 0.79167 0.91667 0.00000 | 2.04299 3.91105 0.00000 | | 549 0.83333 0.91667 0.00000 | 2.15052 3.97313 0.00000 | | 550 0.87500 0.91667 0.00000 | 2.25805 4.03521 0.00000 | | 551 0.91667 0.91667 0.00000 | 2.36557 4.09729 0.00000 | | 552 0.95833 0.91667 0.00000 | 2.47310 4.15937 0.00000 | | 553 0.00000 0.95833 0.00000 | 0.00000 2.85569 0.00000 | | 554 0.04167 0.95833 0.00000 | 0.10753 2.91777 0.00000 | | 555 0.08333 0.95833 0.00000 | 0.21505 2.97985 0.00000 | | 556 0.12500 0.95833 0.00000 | 0.32258 3.04193 0.00000 | | 557 0.16667 0.95833 0.00000 | 0.43010 3.10401 0.00000 | | 558 0.20833 0.95833 0.00000 | 0.53763 3.16609 0.00000 | | 559 0.25000 0.95833 0.00000 | 0.64516 3.22817 0.00000 | | 560 0.29167 0.95833 0.00000 | 0.75268 3.29025 0.00000 | | 561 0.33333 0.95833 0.00000 | 0.86021 3.35233 0.00000 | | 562 0.37500 0.95833 0.00000 | 0.96773 3.41441 0.00000 | | 563 0.41667 0.95833 0.00000 | 1.07526 3.47649 0.00000 | | 564 0.45833 0.95833 0.00000 | 1.18279 3.53857 0.00000 | | 565 0.50000 0.95833 0.00000 | 1.29031 3.60065 0.00000 | | 566 0.54167 0.95833 0.00000 | 1.39784 3.66273 0.00000 | | 567 0.58333 0.95833 0.00000 | 1.50536 3.72481 0.00000 | | 568 0.62500 0.95833 0.00000 | 1.61289 3.78689 0.00000 | | 569 0.66667 0.95833 0.00000 | 1.72042 3.84897 0.00000 | | 570 0.70833 0.95833 0.00000 | 1.82794 3.91105 0.00000 | | 571 0.75000 0.95833 0.00000 | 1.93547 3.97313 0.00000 | | 572 0.79167 0.95833 0.00000 | 2.04299 4.03521 0.00000 | | 573 0.83333 0.95833 0.00000 | 2.15052 4.09729 0.00000 | | 574 0.87500 0.95833 0.00000 | 2.25805 4.15937 0.00000 | | 575 0.91667 0.95833 0.00000 | 2.36557 4.22145 0.00000 | | 576 0.95833 0.95833 0.00000 | 2.47310 4.28353 0.00000 | *----------------------------------------------------------------------------* *---------------------------------- MAIN ------------------------------------* | Number of Wannier Functions : 7 | | Number of input Bloch states : 12 | | Output verbosity (1=low, 5=high) : 4 | | Timing Level (1=low, 5=high) : 1 | | Length Unit : Ang | | Post-processing setup (write *.nnkp) : F | | Using Gamma-only branch of algorithms : F | | CP code post-processing : F | | Wavefunction (UNK) file-type : unformatted | | Wavefunction spin channel : up | *----------------------------------------------------------------------------* *------------------------------- WANNIERISE ---------------------------------* | Total number of iterations : 500 | | 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 | | Iterations before starting guiding centres: 0 | | Iterations between using guiding centres : 1 | *----------------------------------------------------------------------------* *------------------------------- DISENTANGLE --------------------------------* | Using band disentanglement : F | | Total number of iterations : 200 | | Mixing ratio : 0.500 | | Convergence tolerence : 1.000E-10 | | Convergence window : 3 | *----------------------------------------------------------------------------* *-------------------------------- PLOTTING ----------------------------------* | Plotting Wannier functions : F | | Size of supercell for plotting : 2 | | Plotting mode (molecule or crystal) : crystal | | Plotting format : xcrysden | *----------------------------------------------------------------------------* | Plotting Fermi surface : F | | Number of plotting points (along b_1) : 50 | | Plotting format : xcrysden | *----------------------------------------------------------------------------* | Plotting interpolated bandstructure : F | | Number of K-path sections : 0 | | Divisions along first K-path section : 100 | | Output format : gnuplot | | Output mode : s-k | *----------------------------------------------------------------------------* | K-space path sections: | | None defined | *----------------------------------------------------------------------------* | Plotting Hamiltonian in WF basis : F | *----------------------------------------------------------------------------* *------------------------------- TRANSPORT ----------------------------------* | Transport mode : bulk | | Hamiltonian from external files : F | | System extended in : none | *----------------------------------------------------------------------------* Time to read parameters 0.010 (sec) *---------------------------------- K-MESH ----------------------------------* +----------------------------------------------------------------------------+ | Distance to Nearest-Neighbour Shells | | ------------------------------------ | | Shell Distance (Ang^-1) Multiplicity | | ----- ----------------- ------------ | | 1 0.124160 6 | | 2 0.215052 6 | | 3 0.248320 6 | | 4 0.328497 12 | | 5 0.372481 6 | | 6 0.430104 6 | | 7 0.447666 12 | | 8 0.496641 6 | | 9 0.541202 12 | | 10 0.568974 12 | | 11 0.620801 6 | | 12 0.645156 6 | +----------------------------------------------------------------------------+ | | | Complete list of b-vectors and their lengths | | | +----------------------------------------------------------------------------+ Exiting....... kmesh_get_bvector: Not enough bvectors found