+---------------------------------------------------+ | | | 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] "Wannier90 as a community code: | | new features and applications", | | G. Pizzi et al., J. Phys. Cond. Matt. 32, | | 165902 (2020). | | http://doi.org/10.1088/1361-648X/ab51ff | | | | 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) 1996-2020 | | The Wannier90 Developer Group and | | individual contributors | | | | Release: 3.1.0 5th March 2020 | | | | 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 26May2020 at 08:31:33 | +---------------------------------------------------+ ****************************************************************************** * -> 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 7.734840 0.000000 0.000000 a_2 0.000000 37.892840 0.000000 a_3 0.000000 0.000000 6.698560 Unit Cell Volume: 1963.31481 (Ang^3) Reciprocal-Space Vectors (Ang^-1) b_1 0.812323 0.000000 0.000000 b_2 0.000000 0.165815 0.000000 b_3 0.000000 0.000000 0.937990 *----------------------------------------------------------------------------* | Site Fractional Coordinate Cartesian Coordinate (Ang) | +----------------------------------------------------------------------------+ | In 1 0.75009 0.02265 0.15137 | 5.80186 0.85809 1.01397 | | In 2 0.50000 0.13573 -0.22968 | 3.86742 5.14324 -1.53855 | | In 3 0.00000 0.13580 -0.23332 | 0.00000 5.14573 -1.56288 | | In 4 0.25070 0.12544 0.36455 | 1.93909 4.75340 2.44196 | | In 5 0.74930 0.12544 0.36455 | 5.79575 4.75340 2.44196 | | In 6 0.00000 0.04348 0.47703 | 0.00000 1.64768 3.19539 | | In 7 0.50000 0.04271 0.47886 | 3.86742 1.61855 3.20766 | | In 8 0.24991 0.02265 0.15137 | 1.93298 0.85809 1.01397 | | Si 1 0.25036 0.20539 0.57982 | 1.93649 7.78277 3.88397 | | Si 2 0.00000 0.20195 0.08187 | 0.00000 7.65245 0.54844 | | Si 3 0.50000 0.20216 0.08220 | 3.86742 7.66039 0.55061 | | Si 4 0.74964 0.20539 0.57982 | 5.79835 7.78277 3.88397 | | Si 5 0.75013 0.28289 0.23785 | 5.80213 10.71953 1.59324 | | Si 6 0.50000 0.36172 0.40090 | 3.86742 13.70675 2.68544 | | Si 7 0.00000 0.36185 0.40114 | 0.00000 13.71136 2.68706 | | Si 8 0.25001 0.36256 0.90026 | 1.93376 13.73856 6.03043 | | Si 9 0.25008 0.44152 0.56170 | 1.93437 16.73060 3.76256 | | Si 10 0.74999 0.36256 0.90026 | 5.80108 13.73856 6.03043 | | Si 11 0.00000 0.28273 0.74375 | 0.00000 10.71360 4.98207 | | Si 12 0.00000 0.44151 0.06253 | 0.00000 16.73003 0.41888 | | Si 13 0.50000 0.28274 0.74311 | 3.86742 10.71373 4.97778 | | Si 14 0.50000 0.44154 0.06286 | 3.86742 16.73112 0.42108 | | Si 15 0.24987 0.28289 0.23785 | 1.93271 10.71953 1.59324 | | Si 16 0.74992 0.44152 0.56170 | 5.80047 16.73060 3.76256 | | Si 17 0.75012 0.52098 0.22292 | 5.80203 19.74125 1.49325 | | Si 18 0.50000 0.60027 0.38376 | 3.86742 22.74601 2.57067 | | Si 19 0.00000 0.60037 0.38376 | 0.00000 22.74957 2.57066 | | Si 20 0.24990 0.60033 0.88424 | 1.93295 22.74838 5.92312 | | Si 21 0.25016 0.67943 0.54583 | 1.93495 25.74569 3.65630 | | Si 22 0.75010 0.60033 0.88424 | 5.80189 22.74838 5.92312 | | Si 23 0.00000 0.52086 0.72271 | 0.00000 19.73694 4.84111 | | Si 24 0.00000 0.67996 0.04542 | 0.00000 25.76564 0.30426 | | Si 25 0.50000 0.52093 0.72332 | 3.86742 19.73956 4.84521 | | Si 26 0.50000 0.67997 0.04531 | 3.86742 25.76585 0.30354 | | Si 27 0.24988 0.52098 0.22292 | 1.93281 19.74125 1.49325 | | Si 28 0.74984 0.67943 0.54583 | 5.79989 25.74569 3.65630 | | Si 29 0.75003 0.75899 0.20944 | 5.80140 28.76032 1.40292 | | Si 30 0.50000 0.83949 0.36827 | 3.86742 31.81076 2.46690 | | Si 31 0.00000 0.83947 0.36862 | 0.00000 31.80976 2.46926 | | Si 32 0.24999 0.83701 0.87092 | 1.93361 31.71686 5.83390 | | Si 33 0.25011 0.91699 0.54033 | 1.93459 34.74721 3.61944 | | Si 34 0.75001 0.83701 0.87092 | 5.80123 31.71686 5.83390 | | Si 35 0.00000 0.75897 0.70631 | 0.00000 28.75971 4.73128 | | Si 36 0.00000 0.91755 0.03245 | 0.00000 34.76842 0.21738 | | Si 37 0.50000 0.75905 0.70634 | 3.86742 28.76267 4.73146 | | Si 38 0.50000 0.91760 0.03239 | 3.86742 34.77050 0.21695 | | Si 39 0.24997 0.75899 0.20944 | 1.93344 28.76032 1.40292 | | Si 40 0.74989 0.91699 0.54033 | 5.80025 34.74721 3.61944 | | Si 41 0.50000 0.18198 0.41616 | 3.86742 6.89556 2.78769 | | Si 42 0.00000 0.18216 0.41606 | 0.00000 6.90241 2.78699 | | Si 43 0.25030 0.18293 0.90852 | 1.93607 6.93168 6.08580 | | Si 44 0.74970 0.18293 0.90852 | 5.79877 6.93168 6.08580 | | Si 45 0.75023 0.34363 0.23280 | 5.80292 13.02127 1.55943 | | Si 46 0.75007 0.26572 0.57262 | 5.80171 10.06898 3.83571 | | Si 47 0.50000 0.26314 0.07611 | 3.86742 9.97128 0.50986 | | Si 48 0.00000 0.26296 0.07651 | 0.00000 9.96444 0.51248 | | Si 49 0.50000 0.42257 0.39643 | 3.86742 16.01237 2.65553 | | Si 50 0.50000 0.34354 0.73628 | 3.86742 13.01775 4.93203 | | Si 51 0.24977 0.34363 0.23280 | 1.93192 13.02127 1.55943 | | Si 52 0.00000 0.42268 0.39642 | 0.00000 16.01636 2.65543 | | Si 53 0.00000 0.34357 0.73626 | 0.00000 13.01899 4.93188 | | Si 54 0.25013 0.42319 0.89582 | 1.93473 16.03588 6.00069 | | Si 55 0.24993 0.26572 0.57262 | 1.93313 10.06898 3.83571 | | Si 56 0.74987 0.42319 0.89582 | 5.80011 16.03588 6.00069 | | Si 57 0.75007 0.58168 0.21791 | 5.80166 22.04133 1.45966 | | Si 58 0.74982 0.50227 0.55659 | 5.79971 19.03245 3.72838 | | Si 59 0.50000 0.50228 0.05746 | 3.86742 19.03290 0.38491 | | Si 60 0.00000 0.50226 0.05694 | 0.00000 19.03190 0.38143 | | Si 61 0.50000 0.66100 0.37881 | 3.86742 25.04732 2.53746 | | Si 62 0.50000 0.58172 0.71804 | 3.86742 22.04320 4.80982 | | Si 63 0.24993 0.58168 0.21791 | 1.93318 22.04133 1.45966 | | Si 64 0.00000 0.66111 0.37907 | 0.00000 25.05115 2.53922 | | Si 65 0.00000 0.58166 0.71778 | 0.00000 22.04075 4.80806 | | Si 66 0.24996 0.66108 0.87994 | 1.93341 25.05014 5.89431 | | Si 67 0.25018 0.50227 0.55659 | 1.93513 19.03245 3.72838 | | Si 68 0.75004 0.66108 0.87994 | 5.80143 25.05014 5.89431 | | Si 69 0.75009 0.81972 0.20596 | 5.80183 31.06142 1.37965 | | Si 70 0.74988 0.74007 0.54205 | 5.80021 28.04345 3.63094 | | Si 71 0.50000 0.74080 0.04132 | 3.86742 28.07090 0.27677 | | Si 72 0.00000 0.74077 0.04135 | 0.00000 28.06981 0.27696 | | Si 73 0.50000 0.90071 0.36871 | 3.86742 34.13054 2.46982 | | Si 74 0.50000 0.81977 0.70092 | 3.86742 31.06331 4.69514 | | Si 75 0.24991 0.81972 0.20596 | 1.93301 31.06142 1.37965 | | Si 76 0.00000 0.90068 0.36895 | 0.00000 34.12927 2.47145 | | Si 77 0.00000 0.81970 0.70114 | 0.00000 31.06071 4.69666 | | Si 78 0.25007 0.89743 0.87156 | 1.93428 34.00612 5.83822 | | Si 79 0.25012 0.74007 0.54205 | 1.93463 28.04345 3.63094 | | Si 80 0.74993 0.89743 0.87156 | 5.80056 34.00612 5.83822 | | Sb 1 0.74973 0.07381 -0.25292 | 5.79905 2.79701 -1.69419 | | Sb 2 0.75123 -0.01602 0.58501 | 5.81067 -0.60715 3.91876 | | Sb 3 0.50000 -0.01806 -0.08080 | 3.86742 -0.68421 -0.54124 | | Sb 4 0.00000 -0.01809 -0.07954 | 0.00000 -0.68555 -0.53282 | | Sb 5 0.50000 0.08630 0.11056 | 3.86742 3.27033 0.74061 | | Sb 6 0.25027 0.07381 -0.25292 | 1.93579 2.79701 -1.69419 | | Sb 7 0.00000 0.08698 0.10895 | 0.00000 3.29585 0.72979 | | Sb 8 0.24877 -0.01602 0.58501 | 1.92417 -0.60715 3.91876 | *----------------------------------------------------------------------------* ------------ K-POINT GRID ------------ Grid size = 4 x 1 x 4 Total points = 16 *---------------------------------- MAIN ------------------------------------* | Number of Wannier Functions : 848 | | Number of Objective Wannier Functions : 848 | | Number of input Bloch states : 998 | | 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 : 20000 | | Number of CG steps before reset : 5 | | Trial step length for line search : 2.000 | | Convergence tolerence : 0.100E-06 | | Convergence window : 3 | | Iterations between writing output : 1000 | | Iterations between backing up to disk : 100 | | Write r^2_nm to file : F | | Write xyz WF centres to file : T | | Write on-site energies <0n|H|0n> to file : F | | Use guiding centre to control phases : T | | Use phases for initial projections : F | | Iterations before starting guiding centres: 0 | | Iterations between using guiding centres : 1 | *----------------------------------------------------------------------------* *------------------------------- DISENTANGLE --------------------------------* | Using band disentanglement : T | | Total number of iterations : 2000 | | Mixing ratio : 0.500 | | Convergence tolerence : 1.000E-09 | | Convergence window : 3 | *----------------------------------------------------------------------------* *-------------------------------- PLOTTING ----------------------------------* | Plotting Hamiltonian in WF basis : T | *----------------------------------------------------------------------------* Time to read parameters 0.052 (sec) *---------------------------------- K-MESH ----------------------------------* +----------------------------------------------------------------------------+ | Distance to Nearest-Neighbour Shells | | ------------------------------------ | | Shell Distance (Ang^-1) Multiplicity | | ----- ----------------- ------------ | | 1 0.165815 2 | | 2 0.203081 2 | | 3 0.234498 2 | | 4 0.262176 4 | | 5 0.287200 4 | | 6 0.310211 4 | | 7 0.331629 2 | | 8 0.351746 8 | | 9 0.388870 4 | | 10 0.406161 6 | | 11 0.438704 4 | | 12 0.454102 8 | | 13 0.468995 6 | | 14 0.497444 14 | | 15 0.511076 4 | | 16 0.524352 4 | | 17 0.537301 12 | | 18 0.549945 4 | | 19 0.574399 12 | | 20 0.586243 8 | | 21 0.609242 10 | | 22 0.620422 4 | | 23 0.631403 4 | | 24 0.642197 12 | | 25 0.652813 4 | | 26 0.663258 2 | | 27 0.673542 8 | | 28 0.683672 12 | | 29 0.693652 8 | | 30 0.703492 12 | | 31 0.703493 2 | | 32 0.713196 8 | | 33 0.722770 4 | | 34 0.732218 20 | | 35 0.750759 8 | | 36 0.768851 4 | +----------------------------------------------------------------------------+ | The b-vectors are chosen automatically | | The following shells are used: 1, 2, 3 | +----------------------------------------------------------------------------+ | Shell # Nearest-Neighbours | | ----- -------------------- | | 1 2 | | 2 2 | | 3 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 0.165815 0.000000 18.185472 | | 2 0.000000 -0.165815 0.000000 18.185472 | | 3 0.203081 0.000000 0.000000 12.123637 | | 4 -0.203081 0.000000 0.000000 12.123637 | | 5 0.000000 0.000000 0.234498 9.092706 | | 6 0.000000 0.000000 -0.234498 9.092706 | +----------------------------------------------------------------------------+ | b_k Directions (Ang^-1) | | ----------------------- | | No. x y z | | --- -------------------------------- | | 1 0.000000 0.165815 0.000000 | | 2 0.203081 0.000000 0.000000 | | 3 0.000000 0.000000 0.234498 | +----------------------------------------------------------------------------+ Time to get kmesh 0.024 (sec) *============================================================================* | MEMORY ESTIMATE | | Maximum RAM allocated during each phase of the calculation | *============================================================================* | Disentanglement 3101.76 Mb | | Wannierise: 3074.22 Mb | | plot_wannier: 3074.22 Mb | *----------------------------------------------------------------------------* Starting a new Wannier90 calculation ... Reading overlaps from si_insb_111_2-10.mmn : Created on 21May2020 at 17:42:48 Exiting....... Error: Problem reading input file si_insb_111_2-10.mmn