+---------------------------------------------------+ | | | 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 18Mar2012 at 18:53:31 | +---------------------------------------------------+ ------ SYSTEM ------ Lattice Vectors (Ang) a_1 1.745491 1.745491 1.745491 a_2 -1.745491 1.745491 1.745491 a_3 -1.745491 -1.745491 1.745491 Unit Cell Volume: 21.27222 (Ang^3) Reciprocal-Space Vectors (Ang^-1) b_1 1.799833 0.000000 1.799833 b_2 -1.799833 1.799833 0.000000 b_3 0.000000 -1.799833 1.799833 *----------------------------------------------------------------------------* | Site Fractional Coordinate Cartesian Coordinate (Ang) | +----------------------------------------------------------------------------+ | Li 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 | *----------------------------------------------------------------------------* ------------ K-POINT GRID ------------ Grid size = 4 x 4 x 4 Total points = 64 *---------------------------------- MAIN ------------------------------------* | Number of Wannier Functions : 4 | | Number of input Bloch states : 8 | | 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) : F | | Using Gamma-only branch of algorithms : F | *----------------------------------------------------------------------------* *------------------------------- WANNIERISE ---------------------------------* | Total number of iterations : 50 | | 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 : 20 | | Iterations between backing up to disk : 500 | | Write r^2_nm to file : F | | Write xyz WF centres to file : F | | Use guiding centre to control phases : F | *----------------------------------------------------------------------------* *------------------------------- DISENTANGLE --------------------------------* | Using band disentanglement : T | | Total number of iterations : 50 | | Mixing ratio : 0.500 | | Convergence tolerence : 1.000E-10 | | Convergence window : 3 | *----------------------------------------------------------------------------* *-------------------------------- PLOTTING ----------------------------------* | Plotting interpolated bandstructure : T | | Number of K-path sections : 1 | | Divisions along first K-path section : 100 | | Output format : gnuplot | | Output mode : s-k | *----------------------------------------------------------------------------* | K-space path sections: | | From: L 0.500 0.500 0.500 To: G 0.000 0.000 0.000 | *----------------------------------------------------------------------------* Time to read parameters 0.005 (sec) *---------------------------------- K-MESH ----------------------------------* +----------------------------------------------------------------------------+ | Distance to Nearest-Neighbour Shells | | ------------------------------------ | | Shell Distance (Ang^-1) Multiplicity | | ----- ----------------- ------------ | | 1 0.636337 12 | | 2 0.899917 6 | | 3 1.102168 24 | | 4 1.272674 12 | | 5 1.422893 24 | | 6 1.558701 8 | | 7 1.683590 48 | | 8 1.799833 6 | | 9 1.909011 36 | | 10 2.012275 24 | | 11 2.110492 24 | | 12 2.204337 24 | +----------------------------------------------------------------------------+ | The b-vectors are chosen automatically | | The following shells are used: 1 | +----------------------------------------------------------------------------+ | Shell # Nearest-Neighbours | | ----- -------------------- | | 1 12 | +----------------------------------------------------------------------------+ | 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 -0.449958 0.449958 0.000000 0.617398 | | 2 0.449958 0.000000 0.449958 0.617398 | | 3 0.000000 0.449958 0.449958 0.617398 | | 4 0.000000 -0.449958 0.449958 0.617398 | | 5 -0.449958 0.000000 0.449958 0.617398 | | 6 0.000000 0.449958 -0.449958 0.617398 | | 7 0.449958 0.449958 0.000000 0.617398 | | 8 0.449958 -0.449958 0.000000 0.617398 | | 9 0.449958 0.000000 -0.449958 0.617398 | | 10 -0.449958 0.000000 -0.449958 0.617398 | | 11 -0.449958 -0.449958 0.000000 0.617398 | | 12 0.000000 -0.449958 -0.449958 0.617398 | +----------------------------------------------------------------------------+ | b_k Directions (Ang^-1) | | ----------------------- | | No. x y z | | --- -------------------------------- | | 1 -0.449958 0.449958 0.000000 | | 2 0.449958 0.000000 0.449958 | | 3 0.000000 0.449958 0.449958 | | 4 0.000000 -0.449958 0.449958 | | 5 -0.449958 0.000000 0.449958 | | 6 0.449958 0.449958 0.000000 | +----------------------------------------------------------------------------+ *============================================================================* | MEMORY ESTIMATE | | Maximum RAM allocated during each phase of the calculation | *============================================================================* | Disentanglement 1.06 Mb | | Wannierise: 0.63 Mb | *----------------------------------------------------------------------------* Starting a new Wannier90 calculation ... Time to get kmesh 0.040 (sec) Reading overlaps from wannier.mmn : Created on 25Feb2006 at 11:03:51 Reading projections from wannier.amn : Created on 25Feb2006 at 11:03:51 Time to read overlaps 0.057 (sec) *------------------------------- DISENTANGLE --------------------------------* +----------------------------------------------------------------------------+ | Energy Windows | | --------------- | | Outer: -8.00000 to 14.30000 (eV) | | Inner: -8.00000 to 6.70000 (eV) | +----------------------------------------------------------------------------+ Number of target bands to extract: 4 Unitarised projection of Wannier functions ------------------------------------------ A_mn = --> S = A.A^+ --> U = S^-1/2.A In dis_project... done Using an inner window (linner = T) In dis_proj_froz... Exiting....... dis_proj_frozen: error - Eigenvalues not between 0 and 1