+---------------------------------------------------+ | | | 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 (Harvard) | | | | 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) 1996-2013 | | A. A. Mostofi, J. R. Yates, Y.-S. Lee, | | I. Souza, D. Vanderbilt and N. Marzari | | | | Release: 2.0 14th October 2013 | | | | 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 4Sep2014 at 19:03:33 | +---------------------------------------------------+ ****************************************************************************** * -> Using CODATA 2006 constant values * * (http://physics.nist.gov/cuu/Constants/index.html) * * -> Using Bohr value from CODATA * ****************************************************************************** ------ SYSTEM ------ Lattice Vectors (Ang) a_1 2.460177 0.000000 0.000000 a_2 -1.230089 2.130576 0.000000 a_3 0.000000 0.000000 20.000000 Unit Cell Volume: 104.83188 (Ang^3) Reciprocal-Space Vectors (Ang^-1) b_1 2.553957 1.474528 -0.000000 b_2 0.000000 2.949055 0.000000 b_3 0.000000 -0.000000 0.314159 *----------------------------------------------------------------------------* | Site Fractional Coordinate Cartesian Coordinate (Ang) | +----------------------------------------------------------------------------+ | C 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 | | C 2 0.66667 0.33333 0.00000 | 1.23009 0.71019 0.00000 | *----------------------------------------------------------------------------* ------------ K-POINT GRID ------------ Grid size = 1 x 1 x 1 Total points = 1 *----------------------------------------------------------------------------* | k-point Fractional Coordinate Cartesian Coordinate (Ang^-1) | +----------------------------------------------------------------------------+ | 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 | *----------------------------------------------------------------------------* *---------------------------------- MAIN ------------------------------------* | Number of Wannier Functions : 6 | | Number of input Bloch states : 6 | | Output verbosity (1=low, 5=high) : 5 | | 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 : T | | CP code post-processing : 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 : T | | 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 : 2x 2x 2 | | Plotting mode (molecule or crystal) : crystal | | Plotting format : xcrysden | | Plot radius : 3.500 | *----------------------------------------------------------------------------* | 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 | *----------------------------------------------------------------------------* | Writing data for Van der Waals post-proc : F | *----------------------------------------------------------------------------* *------------------------------- TRANSPORT ----------------------------------* | Transport mode : bulk | | Hamiltonian from external files : F | | System extended in : none | | Centre of the unit cell to which WF are translated (fract. coords): | | 0.000000, 0.000000, 0.000000 | | Fermi energy (eV) : 0.000 | *----------------------------------------------------------------------------* Time to read parameters 0.002 (sec) *---------------------------------- K-MESH ----------------------------------* +----------------------------------------------------------------------------+ | Distance to Nearest-Neighbour Shells | | ------------------------------------ | | Shell Distance (Ang^-1) Multiplicity | | ----- ----------------- ------------ | | 1 0.314159 2 | | 2 0.628319 2 | | 3 0.942478 2 | | 4 1.256637 2 | | 5 1.570796 2 | | 6 2.949055 6 | | 7 2.965741 12 | | 8 3.015246 12 | | 9 3.095995 12 | | 10 3.205629 12 | | 11 3.341306 12 | | 12 5.107912 4 | +----------------------------------------------------------------------------+ | | | Complete list of b-vectors and their lengths | | | +----------------------------------------------------------------------------+ | b-vector 1 : ( 0.000000 0.000000 0.314159 ) 0.314159 | | b-vector 2 : ( 0.000000 0.000000 -0.314159 ) 0.314159 | | b-vector 3 : ( 0.000000 0.000000 0.628319 ) 0.628319 | | b-vector 4 : ( 0.000000 0.000000 -0.628319 ) 0.628319 | | b-vector 5 : ( 0.000000 0.000000 0.942478 ) 0.942478 | | b-vector 6 : ( 0.000000 0.000000 -0.942478 ) 0.942478 | | b-vector 7 : ( 0.000000 0.000000 1.256637 ) 1.256637 | | b-vector 8 : ( 0.000000 0.000000 -1.256637 ) 1.256637 | | b-vector 9 : ( 0.000000 0.000000 1.570796 ) 1.570796 | | b-vector 10 : ( 0.000000 0.000000 -1.570796 ) 1.570796 | | b-vector 11 : ( 2.553957 -1.474527 0.000000 ) 2.949055 | | b-vector 12 : ( -2.553957 1.474527 0.000000 ) 2.949055 | | b-vector 13 : ( 0.000000 2.949055 0.000000 ) 2.949055 | | b-vector 14 : ( 0.000000 -2.949055 0.000000 ) 2.949055 | | b-vector 15 : ( 2.553957 1.474528 0.000000 ) 2.949055 | | b-vector 16 : ( -2.553957 -1.474528 0.000000 ) 2.949055 | | b-vector 17 : ( 2.553957 -1.474527 0.314159 ) 2.965741 | | b-vector 18 : ( 2.553957 -1.474527 -0.314159 ) 2.965741 | | b-vector 19 : ( -2.553957 1.474527 0.314159 ) 2.965741 | | b-vector 20 : ( -2.553957 1.474527 -0.314159 ) 2.965741 | | b-vector 21 : ( 0.000000 2.949055 0.314159 ) 2.965741 | | b-vector 22 : ( 0.000000 2.949055 -0.314159 ) 2.965741 | | b-vector 23 : ( 0.000000 -2.949055 0.314159 ) 2.965741 | | b-vector 24 : ( 0.000000 -2.949055 -0.314159 ) 2.965741 | | b-vector 25 : ( 2.553957 1.474528 0.314159 ) 2.965741 | | b-vector 26 : ( 2.553957 1.474528 -0.314159 ) 2.965741 | | b-vector 27 : ( -2.553957 -1.474528 0.314159 ) 2.965741 | | b-vector 28 : ( -2.553957 -1.474528 -0.314159 ) 2.965741 | | b-vector 29 : ( 2.553957 -1.474527 0.628319 ) 3.015246 | | b-vector 30 : ( 2.553957 -1.474527 -0.628319 ) 3.015246 | | b-vector 31 : ( -2.553957 1.474527 0.628319 ) 3.015246 | | b-vector 32 : ( -2.553957 1.474527 -0.628319 ) 3.015246 | | b-vector 33 : ( 0.000000 2.949055 0.628319 ) 3.015246 | | b-vector 34 : ( 0.000000 2.949055 -0.628319 ) 3.015246 | | b-vector 35 : ( 0.000000 -2.949055 0.628319 ) 3.015246 | | b-vector 36 : ( 0.000000 -2.949055 -0.628319 ) 3.015246 | | b-vector 37 : ( 2.553957 1.474528 0.628319 ) 3.015246 | | b-vector 38 : ( 2.553957 1.474528 -0.628319 ) 3.015246 | | b-vector 39 : ( -2.553957 -1.474528 0.628319 ) 3.015246 | | b-vector 40 : ( -2.553957 -1.474528 -0.628319 ) 3.015246 | | b-vector 41 : ( 2.553957 -1.474527 0.942478 ) 3.095995 | | b-vector 42 : ( 2.553957 -1.474527 -0.942478 ) 3.095995 | | b-vector 43 : ( -2.553957 1.474527 0.942478 ) 3.095995 | | b-vector 44 : ( -2.553957 1.474527 -0.942478 ) 3.095995 | | b-vector 45 : ( 0.000000 2.949055 0.942478 ) 3.095995 | | b-vector 46 : ( 0.000000 2.949055 -0.942478 ) 3.095995 | | b-vector 47 : ( 0.000000 -2.949055 0.942478 ) 3.095995 | | b-vector 48 : ( 0.000000 -2.949055 -0.942478 ) 3.095995 | | b-vector 49 : ( 2.553957 1.474528 0.942478 ) 3.095995 | | b-vector 50 : ( 2.553957 1.474528 -0.942478 ) 3.095995 | | b-vector 51 : ( -2.553957 -1.474528 0.942478 ) 3.095995 | | b-vector 52 : ( -2.553957 -1.474528 -0.942478 ) 3.095995 | | b-vector 53 : ( 2.553957 -1.474527 1.256637 ) 3.205629 | | b-vector 54 : ( 2.553957 -1.474527 -1.256637 ) 3.205629 | | b-vector 55 : ( -2.553957 1.474527 1.256637 ) 3.205629 | | b-vector 56 : ( -2.553957 1.474527 -1.256637 ) 3.205629 | | b-vector 57 : ( 0.000000 2.949055 1.256637 ) 3.205629 | | b-vector 58 : ( 0.000000 2.949055 -1.256637 ) 3.205629 | | b-vector 59 : ( 0.000000 -2.949055 1.256637 ) 3.205629 | | b-vector 60 : ( 0.000000 -2.949055 -1.256637 ) 3.205629 | | b-vector 61 : ( 2.553957 1.474528 1.256637 ) 3.205629 | | b-vector 62 : ( 2.553957 1.474528 -1.256637 ) 3.205629 | | b-vector 63 : ( -2.553957 -1.474528 1.256637 ) 3.205629 | | b-vector 64 : ( -2.553957 -1.474528 -1.256637 ) 3.205629 | | b-vector 65 : ( 2.553957 -1.474527 1.570796 ) 3.341306 | | b-vector 66 : ( 2.553957 -1.474527 -1.570796 ) 3.341306 | | b-vector 67 : ( -2.553957 1.474527 1.570796 ) 3.341306 | | b-vector 68 : ( -2.553957 1.474527 -1.570796 ) 3.341306 | | b-vector 69 : ( 0.000000 2.949055 1.570796 ) 3.341306 | | b-vector 70 : ( 0.000000 2.949055 -1.570796 ) 3.341306 | | b-vector 71 : ( 0.000000 -2.949055 1.570796 ) 3.341306 | | b-vector 72 : ( 0.000000 -2.949055 -1.570796 ) 3.341306 | | b-vector 73 : ( 2.553957 1.474528 1.570796 ) 3.341306 | | b-vector 74 : ( 2.553957 1.474528 -1.570796 ) 3.341306 | | b-vector 75 : ( -2.553957 -1.474528 1.570796 ) 3.341306 | | b-vector 76 : ( -2.553957 -1.474528 -1.570796 ) 3.341306 | | b-vector 77 : ( 2.553957 -4.423582 0.000000 ) 5.107912 | | b-vector 78 : ( -2.553957 4.423582 0.000000 ) 5.107912 | | b-vector 79 : ( 5.107913 0.000001 0.000000 ) 5.107912 | | b-vector 80 : ( -5.107913 -0.000001 0.000000 ) 5.107912 | | | +----------------------------------------------------------------------------+ | The b-vectors are chosen automatically | | Shell: 1 Multiplicity: 2 | | b-vector 1 : 0.000000 0.000000 0.314159 (Ang^-1) | | b-vector 2 : 0.000000 0.000000 -0.314159 (Ang^-1) | | Shell: 1 w_b 5.0660592 (Ang^2) | | B1 condition is not satisfied: Adding another shell | | Shell: 2 Multiplicity: 2 | | b-vector 1 : 0.000000 0.000000 0.628319 (Ang^-1) | | b-vector 2 : 0.000000 0.000000 -0.628319 (Ang^-1) | | This shell is linearly dependent on existing shells: Trying next shell | | Shell: 3 Multiplicity: 2 | | b-vector 1 : 0.000000 0.000000 0.942478 (Ang^-1) | | b-vector 2 : 0.000000 0.000000 -0.942478 (Ang^-1) | | This shell is linearly dependent on existing shells: Trying next shell | | Shell: 4 Multiplicity: 2 | | b-vector 1 : 0.000000 0.000000 1.256637 (Ang^-1) | | b-vector 2 : 0.000000 0.000000 -1.256637 (Ang^-1) | | This shell is linearly dependent on existing shells: Trying next shell | | Shell: 5 Multiplicity: 2 | | b-vector 1 : 0.000000 0.000000 1.570796 (Ang^-1) | | b-vector 2 : 0.000000 0.000000 -1.570796 (Ang^-1) | | This shell is linearly dependent on existing shells: Trying next shell | | Shell: 6 Multiplicity: 6 | | b-vector 1 : 2.553957 -1.474527 0.000000 (Ang^-1) | | b-vector 2 : -2.553957 1.474527 0.000000 (Ang^-1) | | b-vector 3 : 0.000000 2.949055 0.000000 (Ang^-1) | | b-vector 4 : 0.000000 -2.949055 0.000000 (Ang^-1) | | b-vector 5 : 2.553957 1.474528 0.000000 (Ang^-1) | | b-vector 6 : -2.553957 -1.474528 0.000000 (Ang^-1) | | Shell: 1 w_b 5.0660592 (Ang^2) | | Shell: 2 w_b 0.0383277 (Ang^2) | | The following shells are used: 1, 6 | +----------------------------------------------------------------------------+ | Shell # Nearest-Neighbours | | ----- -------------------- | | 1 2 | | 6 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 0.314159 5.066059 | | 2 0.000000 0.000000 -0.314159 5.066059 | | 3 2.553957 -1.474527 0.000000 0.038328 | | 4 -2.553957 1.474527 0.000000 0.038328 | | 5 0.000000 2.949055 0.000000 0.038328 | | 6 0.000000 -2.949055 0.000000 0.038328 | | 7 2.553957 1.474528 0.000000 0.038328 | | 8 -2.553957 -1.474528 0.000000 0.038328 | +----------------------------------------------------------------------------+ | b_k Directions (Ang^-1) | | ----------------------- | | No. x y z | | --- -------------------------------- | | 1 0.000000 0.000000 0.314159 | | 2 2.553957 -1.474527 0.000000 | | 3 0.000000 2.949055 0.000000 | | 4 2.553957 1.474528 0.000000 | +----------------------------------------------------------------------------+ +----------------------------------------------------------------------------+ | Gamma-point: number of the b-vectors is reduced by half | +----------------------------------------------------------------------------+ | 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 0.314159 10.132118 | | 2 2.553957 -1.474527 0.000000 0.076655 | | 3 0.000000 2.949055 0.000000 0.076655 | | 4 2.553957 1.474528 0.000000 0.076655 | +----------------------------------------------------------------------------+ *============================================================================* | MEMORY ESTIMATE | | Maximum RAM allocated during each phase of the calculation | *============================================================================* | Wannierise: 0.02 Mb | | | | N.B. by setting optimisation=0 memory usage will be reduced to: | | Wannierise: 0.02 Mb | | However, this will result in more i/o and slow down the calculation | *----------------------------------------------------------------------------* Starting a new Wannier90 calculation ... Time to get kmesh 0.007 (sec) Reading overlaps from graphene.mmn : Created by Andrew on 04/09/14 Time to read overlaps 0.000 (sec) Writing checkpoint file graphene.chk... done *------------------------------- WANNIERISE ---------------------------------* +--------------------------------------------------------------------+<-- CONV | Iter Delta Spread RMS Gradient Spread (Ang^2) Time |<-- CONV +--------------------------------------------------------------------+<-- CONV ------------------------------------------------------------------------------ Initial State WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.42466030 WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.42466030 WF centre and spread 3 ( 0.000000, 0.000000, 0.000000 ) 0.42466030 WF centre and spread 4 ( 0.000000, 0.000000, 0.000000 ) 0.42466030 WF centre and spread 5 ( 0.000000, 0.000000, 0.000000 ) 0.42466030 WF centre and spread 6 ( 0.000000, 0.000000, 0.000000 ) 0.42466030 Sum of centres and spreads ( 0.000000, 0.000000, 0.000000 ) 2.54796183 0 0.255E+01 2.5479618293 0.01 <-- CONV O_D= 1.5131101 O_OD= 1.0348544 O_TOT= 2.5479618 <-- SPRD ------------------------------------------------------------------------------ Cycle: 1 WF centre and spread 1 ( 0.000000, -0.000000, 0.000000 ) -0.00000150 WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) -0.00000000 WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) -0.00000151 WF centre and spread 4 ( 0.000000, 0.000000, 0.000000 ) 1.00875000 WF centre and spread 5 ( 0.000000, 0.000000, 0.000000 ) 1.00874691 WF centre and spread 6 ( 0.000000, 0.000000, 0.000000 ) 1.00874692 Sum of centres and spreads ( 0.000000, 0.000000, 0.000000 ) 3.02624082 1 0.478E+00 3.0262408239 0.01 <-- CONV O_D= 3.0262435 O_OD= 0.0000000 O_TOT= 3.0262408 <-- SPRD Delta: O_D= 0.1513133E+01 O_OD= -0.1034854E+01 O_TOT= 0.4782790E+00 <-- DLTA ------------------------------------------------------------------------------ Cycle: 2 WF centre and spread 1 ( 0.000000, -0.000000, 0.000000 ) -0.00000151 WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) -0.00000000 WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) -0.00000151 WF centre and spread 4 ( 0.000000, 0.000000, 0.000000 ) 1.00875000 WF centre and spread 5 ( 0.000000, 0.000000, 0.000000 ) 1.00874692 WF centre and spread 6 ( 0.000000, 0.000000, 0.000000 ) 1.00874692 Sum of centres and spreads ( 0.000000, 0.000000, 0.000000 ) 3.02624082 2 -0.813E-08 3.0262408157 0.01 <-- CONV O_D= 3.0262435 O_OD= 0.0000000 O_TOT= 3.0262408 <-- SPRD Delta: O_D= 0.1245877E-07 O_OD= -0.2059075E-07 O_TOT= -0.8131972E-08 <-- DLTA ------------------------------------------------------------------------------ Cycle: 3 WF centre and spread 1 ( 0.000000, -0.000000, 0.000000 ) -0.00000151 WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) -0.00000000 WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) -0.00000151 WF centre and spread 4 ( 0.000000, 0.000000, 0.000000 ) 1.00875000 WF centre and spread 5 ( 0.000000, 0.000000, 0.000000 ) 1.00874692 WF centre and spread 6 ( 0.000000, 0.000000, 0.000000 ) 1.00874692 Sum of centres and spreads ( 0.000000, 0.000000, 0.000000 ) 3.02624082 3 0.000E+00 3.0262408157 0.01 <-- CONV O_D= 3.0262435 O_OD= 0.0000000 O_TOT= 3.0262408 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA ------------------------------------------------------------------------------ Cycle: 4 WF centre and spread 1 ( 0.000000, -0.000000, 0.000000 ) -0.00000151 WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) -0.00000000 WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) -0.00000151 WF centre and spread 4 ( 0.000000, 0.000000, 0.000000 ) 1.00875000 WF centre and spread 5 ( 0.000000, 0.000000, 0.000000 ) 1.00874692 WF centre and spread 6 ( 0.000000, 0.000000, 0.000000 ) 1.00874692 Sum of centres and spreads ( 0.000000, 0.000000, 0.000000 ) 3.02624082 4 0.000E+00 3.0262408157 0.01 <-- CONV O_D= 3.0262435 O_OD= 0.0000000 O_TOT= 3.0262408 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA ------------------------------------------------------------------------------ Cycle: 5 WF centre and spread 1 ( 0.000000, -0.000000, 0.000000 ) -0.00000151 WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) -0.00000000 WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) -0.00000151 WF centre and spread 4 ( 0.000000, 0.000000, 0.000000 ) 1.00875000 WF centre and spread 5 ( 0.000000, 0.000000, 0.000000 ) 1.00874692 WF centre and spread 6 ( 0.000000, 0.000000, 0.000000 ) 1.00874692 Sum of centres and spreads ( 0.000000, 0.000000, 0.000000 ) 3.02624082 5 0.000E+00 3.0262408157 0.01 <-- CONV O_D= 3.0262435 O_OD= 0.0000000 O_TOT= 3.0262408 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA ------------------------------------------------------------------------------ Cycle: 6 WF centre and spread 1 ( 0.000000, -0.000000, 0.000000 ) -0.00000151 WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) -0.00000000 WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) -0.00000151 WF centre and spread 4 ( 0.000000, 0.000000, 0.000000 ) 1.00875000 WF centre and spread 5 ( 0.000000, 0.000000, 0.000000 ) 1.00874692 WF centre and spread 6 ( 0.000000, 0.000000, 0.000000 ) 1.00874692 Sum of centres and spreads ( 0.000000, 0.000000, 0.000000 ) 3.02624082 6 0.000E+00 3.0262408157 0.01 <-- CONV O_D= 3.0262435 O_OD= 0.0000000 O_TOT= 3.0262408 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA ------------------------------------------------------------------------------ Cycle: 7 WF centre and spread 1 ( 0.000000, -0.000000, 0.000000 ) -0.00000151 WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) -0.00000000 WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) -0.00000151 WF centre and spread 4 ( 0.000000, 0.000000, 0.000000 ) 1.00875000 WF centre and spread 5 ( 0.000000, 0.000000, 0.000000 ) 1.00874692 WF centre and spread 6 ( 0.000000, 0.000000, 0.000000 ) 1.00874692 Sum of centres and spreads ( 0.000000, 0.000000, 0.000000 ) 3.02624082 7 0.000E+00 3.0262408157 0.01 <-- CONV O_D= 3.0262435 O_OD= 0.0000000 O_TOT= 3.0262408 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA ------------------------------------------------------------------------------ Cycle: 8 WF centre and spread 1 ( 0.000000, -0.000000, 0.000000 ) -0.00000151 WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) -0.00000000 WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) -0.00000151 WF centre and spread 4 ( 0.000000, 0.000000, 0.000000 ) 1.00875000 WF centre and spread 5 ( 0.000000, 0.000000, 0.000000 ) 1.00874692 WF centre and spread 6 ( 0.000000, 0.000000, 0.000000 ) 1.00874692 Sum of centres and spreads ( 0.000000, 0.000000, 0.000000 ) 3.02624082 8 0.000E+00 3.0262408157 0.01 <-- CONV O_D= 3.0262435 O_OD= 0.0000000 O_TOT= 3.0262408 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA ------------------------------------------------------------------------------ Cycle: 9 WF centre and spread 1 ( 0.000000, -0.000000, 0.000000 ) -0.00000151 WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) -0.00000000 WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) -0.00000151 WF centre and spread 4 ( 0.000000, 0.000000, 0.000000 ) 1.00875000 WF centre and spread 5 ( 0.000000, 0.000000, 0.000000 ) 1.00874692 WF centre and spread 6 ( 0.000000, 0.000000, 0.000000 ) 1.00874692 Sum of centres and spreads ( 0.000000, 0.000000, 0.000000 ) 3.02624082 9 0.000E+00 3.0262408157 0.01 <-- CONV O_D= 3.0262435 O_OD= 0.0000000 O_TOT= 3.0262408 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA ------------------------------------------------------------------------------ Cycle: 10 WF centre and spread 1 ( 0.000000, -0.000000, 0.000000 ) -0.00000151 WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) -0.00000000 WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) -0.00000151 WF centre and spread 4 ( 0.000000, 0.000000, 0.000000 ) 1.00875000 WF centre and spread 5 ( 0.000000, 0.000000, 0.000000 ) 1.00874692 WF centre and spread 6 ( 0.000000, 0.000000, 0.000000 ) 1.00874692 Sum of centres and spreads ( 0.000000, 0.000000, 0.000000 ) 3.02624082 10 0.000E+00 3.0262408157 0.01 <-- CONV O_D= 3.0262435 O_OD= 0.0000000 O_TOT= 3.0262408 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA ------------------------------------------------------------------------------ Cycle: 11 WF centre and spread 1 ( 0.000000, -0.000000, 0.000000 ) -0.00000151 WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) -0.00000000 WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) -0.00000151 WF centre and spread 4 ( 0.000000, 0.000000, 0.000000 ) 1.00875000 WF centre and spread 5 ( 0.000000, 0.000000, 0.000000 ) 1.00874692 WF centre and spread 6 ( 0.000000, 0.000000, 0.000000 ) 1.00874692 Sum of centres and spreads ( 0.000000, 0.000000, 0.000000 ) 3.02624082 11 0.000E+00 3.0262408157 0.01 <-- CONV O_D= 3.0262435 O_OD= 0.0000000 O_TOT= 3.0262408 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA ------------------------------------------------------------------------------ Cycle: 12 WF centre and spread 1 ( 0.000000, -0.000000, 0.000000 ) -0.00000151 WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) -0.00000000 WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) -0.00000151 WF centre and spread 4 ( 0.000000, 0.000000, 0.000000 ) 1.00875000 WF centre and spread 5 ( 0.000000, 0.000000, 0.000000 ) 1.00874692 WF centre and spread 6 ( 0.000000, 0.000000, 0.000000 ) 1.00874692 Sum of centres and spreads ( 0.000000, 0.000000, 0.000000 ) 3.02624082 12 0.000E+00 3.0262408157 0.01 <-- CONV O_D= 3.0262435 O_OD= 0.0000000 O_TOT= 3.0262408 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA ------------------------------------------------------------------------------ Cycle: 13 WF centre and spread 1 ( 0.000000, -0.000000, 0.000000 ) -0.00000151 WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) -0.00000000 WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) -0.00000151 WF centre and spread 4 ( 0.000000, 0.000000, 0.000000 ) 1.00875000 WF centre and spread 5 ( 0.000000, 0.000000, 0.000000 ) 1.00874692 WF centre and spread 6 ( 0.000000, 0.000000, 0.000000 ) 1.00874692 Sum of centres and spreads ( 0.000000, 0.000000, 0.000000 ) 3.02624082 13 0.000E+00 3.0262408157 0.01 <-- CONV O_D= 3.0262435 O_OD= 0.0000000 O_TOT= 3.0262408 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA ------------------------------------------------------------------------------ Cycle: 14 WF centre and spread 1 ( 0.000000, -0.000000, 0.000000 ) -0.00000151 WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) -0.00000000 WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) -0.00000151 WF centre and spread 4 ( 0.000000, 0.000000, 0.000000 ) 1.00875000 WF centre and spread 5 ( 0.000000, 0.000000, 0.000000 ) 1.00874692 WF centre and spread 6 ( 0.000000, 0.000000, 0.000000 ) 1.00874692 Sum of centres and spreads ( 0.000000, 0.000000, 0.000000 ) 3.02624082 14 0.000E+00 3.0262408157 0.01 <-- CONV O_D= 3.0262435 O_OD= 0.0000000 O_TOT= 3.0262408 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA ------------------------------------------------------------------------------ Cycle: 15 WF centre and spread 1 ( 0.000000, -0.000000, 0.000000 ) -0.00000151 WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) -0.00000000 WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) -0.00000151 WF centre and spread 4 ( 0.000000, 0.000000, 0.000000 ) 1.00875000 WF centre and spread 5 ( 0.000000, 0.000000, 0.000000 ) 1.00874692 WF centre and spread 6 ( 0.000000, 0.000000, 0.000000 ) 1.00874692 Sum of centres and spreads ( 0.000000, 0.000000, 0.000000 ) 3.02624082 15 0.000E+00 3.0262408157 0.01 <-- CONV O_D= 3.0262435 O_OD= 0.0000000 O_TOT= 3.0262408 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA ------------------------------------------------------------------------------ Cycle: 16 WF centre and spread 1 ( 0.000000, -0.000000, 0.000000 ) -0.00000151 WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) -0.00000000 WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) -0.00000151 WF centre and spread 4 ( 0.000000, 0.000000, 0.000000 ) 1.00875000 WF centre and spread 5 ( 0.000000, 0.000000, 0.000000 ) 1.00874692 WF centre and spread 6 ( 0.000000, 0.000000, 0.000000 ) 1.00874692 Sum of centres and spreads ( 0.000000, 0.000000, 0.000000 ) 3.02624082 16 0.000E+00 3.0262408157 0.01 <-- CONV O_D= 3.0262435 O_OD= 0.0000000 O_TOT= 3.0262408 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA ------------------------------------------------------------------------------ Cycle: 17 WF centre and spread 1 ( 0.000000, -0.000000, 0.000000 ) -0.00000151 WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) -0.00000000 WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) -0.00000151 WF centre and spread 4 ( 0.000000, 0.000000, 0.000000 ) 1.00875000 WF centre and spread 5 ( 0.000000, 0.000000, 0.000000 ) 1.00874692 WF centre and spread 6 ( 0.000000, 0.000000, 0.000000 ) 1.00874692 Sum of centres and spreads ( 0.000000, 0.000000, 0.000000 ) 3.02624082 17 0.000E+00 3.0262408157 0.01 <-- CONV O_D= 3.0262435 O_OD= 0.0000000 O_TOT= 3.0262408 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA ------------------------------------------------------------------------------ Cycle: 18 WF centre and spread 1 ( 0.000000, -0.000000, 0.000000 ) -0.00000151 WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) -0.00000000 WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) -0.00000151 WF centre and spread 4 ( 0.000000, 0.000000, 0.000000 ) 1.00875000 WF centre and spread 5 ( 0.000000, 0.000000, 0.000000 ) 1.00874692 WF centre and spread 6 ( 0.000000, 0.000000, 0.000000 ) 1.00874692 Sum of centres and spreads ( 0.000000, 0.000000, 0.000000 ) 3.02624082 18 0.000E+00 3.0262408157 0.01 <-- CONV O_D= 3.0262435 O_OD= 0.0000000 O_TOT= 3.0262408 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA ------------------------------------------------------------------------------ Cycle: 19 WF centre and spread 1 ( 0.000000, -0.000000, 0.000000 ) -0.00000151 WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) -0.00000000 WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) -0.00000151 WF centre and spread 4 ( 0.000000, 0.000000, 0.000000 ) 1.00875000 WF centre and spread 5 ( 0.000000, 0.000000, 0.000000 ) 1.00874692 WF centre and spread 6 ( 0.000000, 0.000000, 0.000000 ) 1.00874692 Sum of centres and spreads ( 0.000000, 0.000000, 0.000000 ) 3.02624082 19 0.000E+00 3.0262408157 0.01 <-- CONV O_D= 3.0262435 O_OD= 0.0000000 O_TOT= 3.0262408 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA ------------------------------------------------------------------------------ Cycle: 20 WF centre and spread 1 ( 0.000000, -0.000000, 0.000000 ) -0.00000151 WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) -0.00000000 WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) -0.00000151 WF centre and spread 4 ( 0.000000, 0.000000, 0.000000 ) 1.00875000 WF centre and spread 5 ( 0.000000, 0.000000, 0.000000 ) 1.00874692 WF centre and spread 6 ( 0.000000, 0.000000, 0.000000 ) 1.00874692 Sum of centres and spreads ( 0.000000, 0.000000, 0.000000 ) 3.02624082 20 0.000E+00 3.0262408157 0.01 <-- CONV O_D= 3.0262435 O_OD= 0.0000000 O_TOT= 3.0262408 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA ------------------------------------------------------------------------------ Final State WF centre and spread 1 ( 0.000000, -0.000000, 0.000000 ) -0.00000151 WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) -0.00000000 WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) -0.00000151 WF centre and spread 4 ( 0.000000, 0.000000, 0.000000 ) 1.00875000 WF centre and spread 5 ( 0.000000, 0.000000, 0.000000 ) 1.00874692 WF centre and spread 6 ( 0.000000, 0.000000, 0.000000 ) 1.00874692 Sum of centres and spreads ( 0.000000, 0.000000, 0.000000 ) 3.02624082 Spreads (Ang^2) Omega I = -0.000002669 ================ Omega D = 3.026243485 Omega OD = 0.000000000 Final Spread (Ang^2) Omega Total = 3.026240816 ------------------------------------------------------------------------------ Omega Invariant: 1-s^2 = -0.000002669 (Ang^2) -2log s = -0.000002669 (Ang^2) acos^2 = NaN (Ang^2) Time for wannierise 0.001 (sec) Writing checkpoint file graphene.chk... done Total Execution Time 0.011 (sec) *===========================================================================* | TIMING INFORMATION | *===========================================================================* | Tag Ncalls Time (s)| |---------------------------------------------------------------------------| |kmesh: get : 1 0.007| |overlap: read : 1 0.000| |wann: main_gamma : 1 0.001| *---------------------------------------------------------------------------* All done: wannier90 exiting