+---------------------------------------------------+ | | | WANNIER90 | | | +---------------------------------------------------+ | | | Welcome to the Maximally-Localized | | Generalized Wannier Functions code | | http://www.wannier.org | | | | | | Wannier90 Developer Group: | | Giovanni Pizzi (EPFL) | | Valerio Vitale (Cambridge) | | David Vanderbilt (Rutgers University) | | Nicola Marzari (EPFL) | | Ivo Souza (Universidad del Pais Vasco) | | Arash A. Mostofi (Imperial College London) | | Jonathan R. Yates (University of Oxford) | | | | For the full list of Wannier90 3.x authors, | | please check the code documentation and the | | README on the GitHub page of the code | | | | | | 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) 1996-2019 | | The Wannier90 Developer Group and | | individual contributors | | | | Release: 3.0.0 27th February 2019 | | | | 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 17Sep2019 at 16:37:42 | +---------------------------------------------------+ ****************************************************************************** * -> Using CODATA 2006 constant values * * (http://physics.nist.gov/cuu/Constants/index.html) * * -> Using Bohr value from CODATA * ****************************************************************************** Running in serial (with parallel executable) ------ SYSTEM ------ Lattice Vectors (Ang) a_1 2.008183 0.000000 0.000000 a_2 -1.004092 1.739138 0.000000 a_3 0.000000 0.000000 12.000000 Unit Cell Volume: 41.91009 (Ang^3) Reciprocal-Space Vectors (Ang^-1) b_1 3.128791 1.806408 0.000000 b_2 0.000000 3.612816 0.000000 b_3 0.000000 0.000000 0.523599 *----------------------------------------------------------------------------* | 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 | 1.00409 0.57971 0.00000 | *----------------------------------------------------------------------------* ------------ K-POINT GRID ------------ Grid size = 10 x 10 x 1 Total points = 100 *---------------------------------- MAIN ------------------------------------* | Number of Wannier Functions : 2 | | Number of Objective Wannier Functions : 2 | | Number of input Bloch states : 13 | | 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 | | Using symmetry-adapted WF mode : T | | Tolerance for symmetry condition on U : 0.100E-08 | | Wavefunction (UNK) file-type : unformatted | | Wavefunction spin channel : up | *----------------------------------------------------------------------------* *------------------------------- WANNIERISE ---------------------------------* | Total number of iterations : 100 | | 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 | *----------------------------------------------------------------------------* *------------------------------- DISENTANGLE --------------------------------* | Using band disentanglement : T | | Total number of iterations : 200 | | Mixing ratio : 0.500 | | Convergence tolerence : 1.000E-10 | | Convergence window : 3 | *----------------------------------------------------------------------------* *-------------------------------- PLOTTING ----------------------------------* | Plotting Wannier functions : T | | Size of supercell for plotting : 3x 3x 3 | | Plotting mode (molecule or crystal) : crystal | | Plotting format : xcrysden | *----------------------------------------------------------------------------* | Plotting interpolated bandstructure : T | | Number of K-path sections : 3 | | Divisions along first K-path section : 100 | | Output format : gnuplot | | Output mode : s-k | *----------------------------------------------------------------------------* | K-space path sections: | | From: G 0.000 0.000 0.000 To: M 0.500 0.000 0.000 | | From: M 0.500 0.000 0.000 To: K 0.333 0.333 0.000 | | From: K 0.333 0.333 0.000 To: G 0.000 0.000 0.000 | *----------------------------------------------------------------------------* | Plotting Hamiltonian in WF basis : T | *----------------------------------------------------------------------------* Time to read parameters 0.026 (sec) *---------------------------------- K-MESH ----------------------------------* +----------------------------------------------------------------------------+ | Distance to Nearest-Neighbour Shells | | ------------------------------------ | | Shell Distance (Ang^-1) Multiplicity | | ----- ----------------- ------------ | | 1 0.361282 6 | | 2 0.523599 2 | | 3 0.625758 6 | | 4 0.636145 12 | | 5 0.722563 6 | | 6 0.815922 12 | | 7 0.892330 12 | | 8 0.955861 12 | | 9 1.047198 2 | | 10 1.083845 6 | | 11 1.089875 24 | | 12 1.107767 12 | | 13 1.203692 12 | | 14 1.219916 12 | | 15 1.251516 6 | | 16 1.272289 12 | | 17 1.302619 12 | | 18 1.356631 12 | | 19 1.403914 24 | | 20 1.417848 24 | | 21 1.445127 6 | | 22 1.507097 12 | | 23 1.537058 12 | | 24 1.570796 2 | | 25 1.574790 12 | | 26 1.611808 12 | | 27 1.631844 12 | | 28 1.655600 12 | | 29 1.659554 24 | | 30 1.671359 24 | | 31 1.690850 12 | | 32 1.729017 12 | | 33 1.736424 24 | | 34 1.784661 12 | | 35 1.806408 6 | | 36 1.838769 24 | +----------------------------------------------------------------------------+ | The b-vectors are chosen automatically | | The following shells are used: 1, 2 | +----------------------------------------------------------------------------+ | Shell # Nearest-Neighbours | | ----- -------------------- | | 1 6 | | 2 2 | +----------------------------------------------------------------------------+ | 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 0.361282 0.000000 2.553800 | | 2 0.312879 0.180641 0.000000 2.553800 | | 3 0.000000 -0.361282 0.000000 2.553800 | | 4 0.312879 -0.180641 0.000000 2.553800 | | 5 -0.312879 -0.180641 0.000000 2.553800 | | 6 -0.312879 0.180641 0.000000 2.553800 | | 7 0.000000 0.000000 0.523599 1.823781 | | 8 0.000000 0.000000 -0.523599 1.823781 | +----------------------------------------------------------------------------+ | b_k Directions (Ang^-1) | | ----------------------- | | No. x y z | | --- -------------------------------- | | 1 0.000000 0.361282 0.000000 | | 2 0.312879 0.180641 0.000000 | | 3 0.312879 -0.180641 0.000000 | | 4 0.000000 0.000000 0.523599 | +----------------------------------------------------------------------------+ Time to get kmesh 0.106 (sec) *============================================================================* | MEMORY ESTIMATE | | Maximum RAM allocated during each phase of the calculation | *============================================================================* | Disentanglement 2.74 Mb | | Wannierise: 0.27 Mb | | plot_wannier: 0.27 Mb | *----------------------------------------------------------------------------* Starting a new Wannier90 calculation ... Reading overlaps from c.mmn : Created on 17Sep2019 at 16:37:25 Reading projections from c.amn : Created on 17Sep2019 at 16:37:24 Time to read overlaps 0.215 (sec) *------------------------------- DISENTANGLE --------------------------------* +----------------------------------------------------------------------------+ | Energy Windows | | --------------- | | Outer: -11.00000 to 22.80000 (eV) | | No frozen states were specified | +----------------------------------------------------------------------------+ Number of target bands to extract: 2 Unitarised projection of Wannier functions ------------------------------------------ A_mn = --> S = A.A^+ --> U = S^-1/2.A In dis_project... done No inner window (linner = F) Error in symmetrize_u: not converged Either eps is too small or specified irreps is not compatible with the bands diff,eps= 0.4800000000E+02 0.1000000000E-08 Exiting....... symmetrize_ukirr: not converged