+---------------------------------------------------+ | | | 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 2Oct2015 at 13:03:27 | +---------------------------------------------------+ ------ SYSTEM ------ Lattice Vectors (Ang) a_1 5.925120 0.007025 0.000690 a_2 -0.005519 6.070679 -0.039706 a_3 -0.000814 -0.108547 5.961000 Unit Cell Volume: 214.38891 (Ang^3) Reciprocal-Space Vectors (Ang^-1) b_1 1.060431 0.000965 0.000162 b_2 -0.001229 1.035127 0.018849 b_3 -0.000131 0.006895 1.054174 *----------------------------------------------------------------------------* | Site Fractional Coordinate Cartesian Coordinate (Ang) | +----------------------------------------------------------------------------+ | Pb 1 -0.00075 -0.00942 0.02392 | -0.00443 -0.05978 0.14295 | | Br 1 0.49925 0.02510 0.06465 | 2.95792 0.14888 0.38474 | | Br 2 -0.00081 0.48523 0.06322 | -0.00755 2.93883 0.35758 | | Br 3 -0.00066 -0.05953 0.53395 | -0.00399 -0.41934 3.18525 | | C 1 0.49923 0.45687 0.58911 | 2.95502 2.71306 3.49391 | | N 1 0.49919 0.55441 0.36222 | 2.95439 3.32981 2.13752 | | H 1 0.49909 0.72489 0.36817 | 2.95286 4.36412 2.16624 | | H 2 0.35709 0.50726 0.27046 | 2.11276 3.05258 1.59234 | | H 3 0.64134 0.50733 0.27048 | 3.79700 3.05501 1.59263 | | H 4 0.34737 0.51180 0.67882 | 2.05483 3.03571 4.02636 | | H 5 0.65105 0.51183 0.67883 | 3.85417 3.03806 4.02662 | | H 6 0.49930 0.27726 0.56913 | 2.95643 1.62489 3.38189 | *----------------------------------------------------------------------------* ------------ K-POINT GRID ------------ Grid size = 8 x 8 x 8 Total points = 512 *---------------------------------- MAIN ------------------------------------* | Number of Wannier Functions : 1 | | Number of input Bloch states : 1 | | 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 | | Wavefunction (UNK) file-type : unformatted | | Wavefunction spin channel : up | *----------------------------------------------------------------------------* *------------------------------- 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-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 : T | | Use guiding centre to control phases : T | | Iterations before starting guiding centres: 0 | | Iterations between using guiding centres : 1 | *----------------------------------------------------------------------------* *-------------------------------- PLOTTING ----------------------------------* | Plotting Wannier functions : T | | Size of supercell for plotting : 2 | | Plotting mode (molecule or crystal) : crystal | | Plotting format : xcrysden | *----------------------------------------------------------------------------* | Plotting interpolated bandstructure : T | | Number of K-path sections : 2 | | Divisions along first K-path section : 50 | | Output format : xmgrace | | Output mode : s-k | *----------------------------------------------------------------------------* | K-space path sections: | | From: M 0.500 0.500 0.000 To: R 0.500 0.500 0.500 | | From: R 0.500 0.500 0.500 To: G 0.000 0.000 0.000 | *----------------------------------------------------------------------------* | Plotting Hamiltonian in WF basis : T | *----------------------------------------------------------------------------* Time to read parameters 0.016 (sec) *---------------------------------- K-MESH ----------------------------------* +----------------------------------------------------------------------------+ | Distance to Nearest-Neighbour Shells | | ------------------------------------ | | Shell Distance (Ang^-1) Multiplicity | | ----- ----------------- ------------ | | 1 0.129412 2 | | 2 0.131775 2 | | 3 0.132554 2 | | 4 0.182396 2 | | 5 0.185226 2 | | 6 0.185277 2 | | 7 0.186906 2 | | 8 0.186913 2 | | 9 0.186966 2 | | 10 0.225451 2 | | 11 0.225498 2 | | 12 0.229169 2 | +----------------------------------------------------------------------------+ | The b-vectors are chosen automatically | | SVD found small singular value, Rejecting this shell and trying the next | | The following shells are used: 1, 2, 3, 4, 5, 7 | +----------------------------------------------------------------------------+ | Shell # Nearest-Neighbours | | ----- -------------------- | | 1 2 | | 2 2 | | 3 2 | | 4 2 | | 5 2 | | 7 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 -0.000154 0.129391 0.002356 29.139327 | | 2 0.000154 -0.129391 -0.002356 29.139327 | | 3 -0.000016 0.000862 0.131772 28.084767 | | 4 0.000016 -0.000862 -0.131772 28.084767 | | 5 0.132554 0.000121 0.000020 28.447512 | | 6 -0.132554 -0.000121 -0.000020 28.447512 | | 7 0.000137 -0.128529 0.129416 0.725973 | | 8 -0.000137 0.128529 -0.129416 0.725973 | | 9 0.132400 0.129512 0.002376 0.008039 | | 10 -0.132400 -0.129512 -0.002376 0.008039 | | 11 0.132570 -0.000741 -0.131752 0.001194 | | 12 -0.132570 0.000741 0.131752 0.001194 | +----------------------------------------------------------------------------+ | b_k Directions (Ang^-1) | | ----------------------- | | No. x y z | | --- -------------------------------- | | 1 -0.000154 0.129391 0.002356 | | 2 -0.000016 0.000862 0.131772 | | 3 0.132554 0.000121 0.000020 | | 4 0.000137 -0.128529 0.129416 | | 5 0.132400 0.129512 0.002376 | | 6 0.132570 -0.000741 -0.131752 | +----------------------------------------------------------------------------+ *============================================================================* | MEMORY ESTIMATE | | Maximum RAM allocated during each phase of the calculation | *============================================================================* | Wannierise: 0.73 Mb | *----------------------------------------------------------------------------* Starting a new Wannier90 calculation ... Time to get kmesh 0.136 (sec) Reading overlaps from MAPbBr3.mmn : Created on 2Oct2015 at 13: 3: 8 Reading projections from MAPbBr3.amn : Created on 2Oct2015 at 13: 3: 5 Time to read overlaps 0.016 (sec) Writing checkpoint file MAPbBr3.chk... done *------------------------------- WANNIERISE ---------------------------------* +--------------------------------------------------------------------+<-- CONV | Iter Delta Spread RMS Gradient Spread (Ang^2) Time |<-- CONV +--------------------------------------------------------------------+<-- CONV ------------------------------------------------------------------------------ Initial State WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 29.71143315 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 29.71143315 0 0.297E+02 0.0000000000 29.7114331473 0.17 <-- CONV O_D= 4.4209039 O_OD= 0.0000000 O_TOT= 29.7114331 <-- SPRD ------------------------------------------------------------------------------ Cycle: 1 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 27.75392476 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 27.75392476 1 -0.196E+01 1.6969984106 27.7539247598 0.18 <-- CONV O_D= 2.4633955 O_OD= 0.0000000 O_TOT= 27.7539248 <-- SPRD Delta: O_D= -0.1957508E+01 O_OD= 0.0000000E+00 O_TOT= -0.1957508E+01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 2 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.95598022 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.95598022 2 -0.798E+00 1.1111381841 26.9559802237 0.18 <-- CONV O_D= 1.6654509 O_OD= 0.0000000 O_TOT= 26.9559802 <-- SPRD Delta: O_D= -0.7979445E+00 O_OD= 0.0000000E+00 O_TOT= -0.7979445E+00 <-- DLTA ------------------------------------------------------------------------------ Cycle: 3 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.64572601 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.64572601 3 -0.310E+00 0.7536180714 26.6457260073 0.19 <-- CONV O_D= 1.3551967 O_OD= 0.0000000 O_TOT= 26.6457260 <-- SPRD Delta: O_D= -0.3102542E+00 O_OD= 0.0000000E+00 O_TOT= -0.3102542E+00 <-- DLTA ------------------------------------------------------------------------------ Cycle: 4 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.54923721 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.54923721 4 -0.965E-01 0.4673283882 26.5492372121 0.20 <-- CONV O_D= 1.2587079 O_OD= 0.0000000 O_TOT= 26.5492372 <-- SPRD Delta: O_D= -0.9648880E-01 O_OD= 0.0000000E+00 O_TOT= -0.9648880E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 5 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.50327480 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.50327480 5 -0.460E-01 0.2829669771 26.5032747978 0.20 <-- CONV O_D= 1.2127455 O_OD= 0.0000000 O_TOT= 26.5032748 <-- SPRD Delta: O_D= -0.4596241E-01 O_OD= 0.0000000E+00 O_TOT= -0.4596241E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 6 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.47758016 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.47758016 6 -0.257E-01 0.2149086973 26.4775801606 0.21 <-- CONV O_D= 1.1870509 O_OD= 0.0000000 O_TOT= 26.4775802 <-- SPRD Delta: O_D= -0.2569464E-01 O_OD= 0.0000000E+00 O_TOT= -0.2569464E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 7 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.46896523 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.46896523 7 -0.861E-02 0.1486264566 26.4689652309 0.22 <-- CONV O_D= 1.1784359 O_OD= 0.0000000 O_TOT= 26.4689652 <-- SPRD Delta: O_D= -0.8614930E-02 O_OD= 0.0000000E+00 O_TOT= -0.8614930E-02 <-- DLTA ------------------------------------------------------------------------------ Cycle: 8 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.46253884 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.46253884 8 -0.643E-02 0.0995911328 26.4625388434 0.23 <-- CONV O_D= 1.1720096 O_OD= 0.0000000 O_TOT= 26.4625388 <-- SPRD Delta: O_D= -0.6426387E-02 O_OD= 0.0000000E+00 O_TOT= -0.6426387E-02 <-- DLTA ------------------------------------------------------------------------------ Cycle: 9 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45918269 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45918269 9 -0.336E-02 0.0782426661 26.4591826912 0.23 <-- CONV O_D= 1.1686534 O_OD= 0.0000000 O_TOT= 26.4591827 <-- SPRD Delta: O_D= -0.3356152E-02 O_OD= 0.0000000E+00 O_TOT= -0.3356152E-02 <-- DLTA ------------------------------------------------------------------------------ Cycle: 10 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45727397 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45727397 10 -0.191E-02 0.0580761829 26.4572739658 0.24 <-- CONV O_D= 1.1667447 O_OD= 0.0000000 O_TOT= 26.4572740 <-- SPRD Delta: O_D= -0.1908725E-02 O_OD= 0.0000000E+00 O_TOT= -0.1908725E-02 <-- DLTA ------------------------------------------------------------------------------ Cycle: 11 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45650186 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45650186 11 -0.772E-03 0.0381921390 26.4565018637 0.25 <-- CONV O_D= 1.1659726 O_OD= 0.0000000 O_TOT= 26.4565019 <-- SPRD Delta: O_D= -0.7721021E-03 O_OD= 0.0000000E+00 O_TOT= -0.7721021E-03 <-- DLTA ------------------------------------------------------------------------------ Cycle: 12 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45624913 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45624913 12 -0.253E-03 0.0212384206 26.4562491263 0.25 <-- CONV O_D= 1.1657198 O_OD= 0.0000000 O_TOT= 26.4562491 <-- SPRD Delta: O_D= -0.2527375E-03 O_OD= 0.0000000E+00 O_TOT= -0.2527375E-03 <-- DLTA ------------------------------------------------------------------------------ Cycle: 13 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45616458 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45616458 13 -0.845E-04 0.0135491681 26.4561645843 0.26 <-- CONV O_D= 1.1656353 O_OD= 0.0000000 O_TOT= 26.4561646 <-- SPRD Delta: O_D= -0.8454193E-04 O_OD= 0.0000000E+00 O_TOT= -0.8454193E-04 <-- DLTA ------------------------------------------------------------------------------ Cycle: 14 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45609444 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45609444 14 -0.701E-04 0.0103685173 26.4560944352 0.27 <-- CONV O_D= 1.1655651 O_OD= 0.0000000 O_TOT= 26.4560944 <-- SPRD Delta: O_D= -0.7014917E-04 O_OD= 0.0000000E+00 O_TOT= -0.7014917E-04 <-- DLTA ------------------------------------------------------------------------------ Cycle: 15 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45606599 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45606599 15 -0.284E-04 0.0071883779 26.4560659873 0.28 <-- CONV O_D= 1.1655367 O_OD= 0.0000000 O_TOT= 26.4560660 <-- SPRD Delta: O_D= -0.2844785E-04 O_OD= 0.0000000E+00 O_TOT= -0.2844785E-04 <-- DLTA ------------------------------------------------------------------------------ Cycle: 16 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605793 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605793 16 -0.806E-05 0.0040731642 26.4560579318 0.28 <-- CONV O_D= 1.1655286 O_OD= 0.0000000 O_TOT= 26.4560579 <-- SPRD Delta: O_D= -0.8055557E-05 O_OD= 0.0000000E+00 O_TOT= -0.8055557E-05 <-- DLTA ------------------------------------------------------------------------------ Cycle: 17 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605451 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605451 17 -0.343E-05 0.0026367866 26.4560545060 0.29 <-- CONV O_D= 1.1655252 O_OD= 0.0000000 O_TOT= 26.4560545 <-- SPRD Delta: O_D= -0.3425732E-05 O_OD= 0.0000000E+00 O_TOT= -0.3425732E-05 <-- DLTA ------------------------------------------------------------------------------ Cycle: 18 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605297 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605297 18 -0.153E-05 0.0016613163 26.4560529725 0.30 <-- CONV O_D= 1.1655237 O_OD= 0.0000000 O_TOT= 26.4560530 <-- SPRD Delta: O_D= -0.1533534E-05 O_OD= 0.0000000E+00 O_TOT= -0.1533534E-05 <-- DLTA ------------------------------------------------------------------------------ Cycle: 19 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605219 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605219 19 -0.785E-06 0.0013728125 26.4560521874 0.30 <-- CONV O_D= 1.1655229 O_OD= 0.0000000 O_TOT= 26.4560522 <-- SPRD Delta: O_D= -0.7851199E-06 O_OD= 0.0000000E+00 O_TOT= -0.7851199E-06 <-- DLTA ------------------------------------------------------------------------------ Cycle: 20 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605159 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605159 20 -0.597E-06 0.0009755004 26.4560515899 0.31 <-- CONV O_D= 1.1655223 O_OD= 0.0000000 O_TOT= 26.4560516 <-- SPRD Delta: O_D= -0.5974258E-06 O_OD= 0.0000000E+00 O_TOT= -0.5974258E-06 <-- DLTA ------------------------------------------------------------------------------ Cycle: 21 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605124 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605124 21 -0.355E-06 0.0007916770 26.4560512351 0.32 <-- CONV O_D= 1.1655219 O_OD= 0.0000000 O_TOT= 26.4560512 <-- SPRD Delta: O_D= -0.3548446E-06 O_OD= 0.0000000E+00 O_TOT= -0.3548446E-06 <-- DLTA ------------------------------------------------------------------------------ Cycle: 22 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605105 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605105 22 -0.186E-06 0.0005670358 26.4560510488 0.32 <-- CONV O_D= 1.1655218 O_OD= 0.0000000 O_TOT= 26.4560510 <-- SPRD Delta: O_D= -0.1863128E-06 O_OD= 0.0000000E+00 O_TOT= -0.1863128E-06 <-- DLTA ------------------------------------------------------------------------------ Cycle: 23 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605098 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605098 23 -0.645E-07 0.0003532118 26.4560509843 0.33 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560510 <-- SPRD Delta: O_D= -0.6448880E-07 O_OD= 0.0000000E+00 O_TOT= -0.6448879E-07 <-- DLTA ------------------------------------------------------------------------------ Cycle: 24 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605096 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605096 24 -0.197E-07 0.0002004962 26.4560509646 0.34 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560510 <-- SPRD Delta: O_D= -0.1971844E-07 O_OD= 0.0000000E+00 O_TOT= -0.1971844E-07 <-- DLTA ------------------------------------------------------------------------------ Cycle: 25 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605096 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605096 25 -0.939E-08 0.0001422095 26.4560509552 0.34 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560510 <-- SPRD Delta: O_D= -0.9386768E-08 O_OD= 0.0000000E+00 O_TOT= -0.9386767E-08 <-- DLTA ------------------------------------------------------------------------------ Cycle: 26 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605095 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605095 26 -0.722E-08 0.0001058161 26.4560509480 0.35 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= -0.7221991E-08 O_OD= 0.0000000E+00 O_TOT= -0.7221992E-08 <-- DLTA ------------------------------------------------------------------------------ Cycle: 27 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 27 -0.326E-08 0.0000752411 26.4560509447 0.36 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= -0.3259767E-08 O_OD= 0.0000000E+00 O_TOT= -0.3259768E-08 <-- DLTA ------------------------------------------------------------------------------ Cycle: 28 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 28 -0.865E-09 0.0000432389 26.4560509438 0.36 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= -0.8647167E-09 O_OD= 0.0000000E+00 O_TOT= -0.8647163E-09 <-- DLTA ------------------------------------------------------------------------------ Cycle: 29 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 29 -0.201E-11 0.0000229285 26.4560509438 0.37 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= -0.2012168E-11 O_OD= 0.0000000E+00 O_TOT= -0.2010836E-11 <-- DLTA ------------------------------------------------------------------------------ Cycle: 30 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 30 -0.395E-09 0.0000228744 26.4560509435 0.38 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= -0.3952607E-09 O_OD= 0.0000000E+00 O_TOT= -0.3952607E-09 <-- DLTA ------------------------------------------------------------------------------ Cycle: 31 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 31 -0.119E-11 0.0000202185 26.4560509435 0.38 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= -0.1185718E-11 O_OD= 0.0000000E+00 O_TOT= -0.1186606E-11 <-- DLTA ------------------------------------------------------------------------------ Cycle: 32 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 32 -0.862E-10 0.0000201322 26.4560509434 0.38 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= -0.8615308E-10 O_OD= 0.0000000E+00 O_TOT= -0.8615331E-10 <-- DLTA ------------------------------------------------------------------------------ Cycle: 33 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 33 -0.801E-10 0.0000232853 26.4560509433 0.39 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= -0.8013012E-10 O_OD= 0.0000000E+00 O_TOT= -0.8012790E-10 <-- DLTA ------------------------------------------------------------------------------ Cycle: 34 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 34 -0.114E-11 0.0000154796 26.4560509433 0.40 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= -0.1139977E-11 O_OD= 0.0000000E+00 O_TOT= -0.1140421E-11 <-- DLTA ------------------------------------------------------------------------------ Cycle: 35 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 35 -0.702E-10 0.0000153572 26.4560509432 0.40 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= -0.7018541E-10 O_OD= 0.0000000E+00 O_TOT= -0.7018741E-10 <-- DLTA ------------------------------------------------------------------------------ Cycle: 36 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 36 -0.263E-12 0.0000093229 26.4560509432 0.41 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= -0.2626788E-12 O_OD= 0.0000000E+00 O_TOT= -0.2629008E-12 <-- DLTA ------------------------------------------------------------------------------ Cycle: 37 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 37 -0.515E-12 0.0000093396 26.4560509432 0.41 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= -0.5155876E-12 O_OD= 0.0000000E+00 O_TOT= -0.5151435E-12 <-- DLTA ------------------------------------------------------------------------------ Cycle: 38 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 38 -0.764E-12 0.0000093347 26.4560509432 0.42 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= -0.7660539E-12 O_OD= 0.0000000E+00 O_TOT= -0.7638334E-12 <-- DLTA ------------------------------------------------------------------------------ Cycle: 39 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 39 -0.259E-12 0.0000093082 26.4560509432 0.42 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= -0.2571277E-12 O_OD= 0.0000000E+00 O_TOT= -0.2593481E-12 <-- DLTA ------------------------------------------------------------------------------ Cycle: 40 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 40 -0.141E-10 0.0000092865 26.4560509432 0.43 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= -0.1411937E-10 O_OD= 0.0000000E+00 O_TOT= -0.1411848E-10 <-- DLTA ------------------------------------------------------------------------------ Cycle: 41 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 41 -0.522E-12 0.0000081530 26.4560509432 0.43 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= -0.5218048E-12 O_OD= 0.0000000E+00 O_TOT= -0.5222489E-12 <-- DLTA ------------------------------------------------------------------------------ Cycle: 42 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 42 -0.228E-10 0.0000081198 26.4560509432 0.44 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= -0.2281908E-10 O_OD= 0.0000000E+00 O_TOT= -0.2281908E-10 <-- DLTA ------------------------------------------------------------------------------ Cycle: 43 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 43 -0.586E-12 0.0000072378 26.4560509432 0.44 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= -0.5877521E-12 O_OD= 0.0000000E+00 O_TOT= -0.5861978E-12 <-- DLTA ------------------------------------------------------------------------------ Cycle: 44 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 44 -0.728E-12 0.0000072318 26.4560509432 0.45 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= -0.7269740E-12 O_OD= 0.0000000E+00 O_TOT= -0.7283063E-12 <-- DLTA ------------------------------------------------------------------------------ Cycle: 45 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 45 -0.149E-12 0.0000072230 26.4560509432 0.45 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= -0.1487699E-12 O_OD= 0.0000000E+00 O_TOT= -0.1492140E-12 <-- DLTA ------------------------------------------------------------------------------ Cycle: 46 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 46 -0.306E-12 0.0000072194 26.4560509432 0.46 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= -0.3053113E-12 O_OD= 0.0000000E+00 O_TOT= -0.3055334E-12 <-- DLTA ------------------------------------------------------------------------------ Cycle: 47 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 47 -0.448E-12 0.0000072123 26.4560509432 0.46 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= -0.4491962E-12 O_OD= 0.0000000E+00 O_TOT= -0.4476419E-12 <-- DLTA ------------------------------------------------------------------------------ Cycle: 48 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 48 -0.597E-12 0.0000072016 26.4560509432 0.46 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= -0.5953016E-12 O_OD= 0.0000000E+00 O_TOT= -0.5968559E-12 <-- DLTA ------------------------------------------------------------------------------ Cycle: 49 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 49 -0.746E-12 0.0000071875 26.4560509432 0.47 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= -0.7471801E-12 O_OD= 0.0000000E+00 O_TOT= -0.7460699E-12 <-- DLTA ------------------------------------------------------------------------------ Cycle: 50 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 50 -0.892E-12 0.0000071701 26.4560509432 0.47 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= -0.8915091E-12 O_OD= 0.0000000E+00 O_TOT= -0.8917311E-12 <-- DLTA ------------------------------------------------------------------------------ Cycle: 51 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 51 -0.142E-12 0.0000071494 26.4560509432 0.48 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= -0.1418865E-12 O_OD= 0.0000000E+00 O_TOT= -0.1421085E-12 <-- DLTA ------------------------------------------------------------------------------ Cycle: 52 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 52 -0.291E-12 0.0000071461 26.4560509432 0.48 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= -0.2933209E-12 O_OD= 0.0000000E+00 O_TOT= -0.2913225E-12 <-- DLTA ------------------------------------------------------------------------------ Cycle: 53 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 53 -0.448E-12 0.0000071393 26.4560509432 0.48 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= -0.4447553E-12 O_OD= 0.0000000E+00 O_TOT= -0.4476419E-12 <-- DLTA ------------------------------------------------------------------------------ Cycle: 19962 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 19962 -0.355E-14 0.0000000076 26.4560509430 122.49 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= -0.2886580E-14 O_OD= 0.0000000E+00 O_TOT= -0.3552714E-14 <-- DLTA ------------------------------------------------------------------------------ Cycle: 19963 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 19963 0.355E-14 0.0000000076 26.4560509430 122.49 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= 0.2886580E-14 O_OD= 0.0000000E+00 O_TOT= 0.3552714E-14 <-- DLTA ------------------------------------------------------------------------------ Cycle: 19964 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 19964 0.000E+00 0.0000000076 26.4560509430 122.50 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= -0.2220446E-14 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA ------------------------------------------------------------------------------ Cycle: 19965 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 19965 -0.355E-14 0.0000000076 26.4560509430 122.50 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= -0.8881784E-15 O_OD= 0.0000000E+00 O_TOT= -0.3552714E-14 <-- DLTA ------------------------------------------------------------------------------ Cycle: 19966 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 19966 0.000E+00 0.0000000075 26.4560509430 122.51 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= -0.2220446E-15 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA ------------------------------------------------------------------------------ Cycle: 19967 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 19967 0.000E+00 0.0000000075 26.4560509430 122.51 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= -0.1110223E-14 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA ------------------------------------------------------------------------------ Cycle: 19968 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 19968 0.000E+00 0.0000000075 26.4560509430 122.52 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= 0.1554312E-14 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA ------------------------------------------------------------------------------ Cycle: 19969 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 19969 -0.355E-14 0.0000000075 26.4560509430 122.52 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= -0.2886580E-14 O_OD= 0.0000000E+00 O_TOT= -0.3552714E-14 <-- DLTA ------------------------------------------------------------------------------ Cycle: 19970 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 19970 0.000E+00 0.0000000075 26.4560509430 122.52 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= -0.2220446E-15 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA ------------------------------------------------------------------------------ Cycle: 19971 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 19971 0.000E+00 0.0000000075 26.4560509430 122.53 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA ------------------------------------------------------------------------------ Cycle: 19972 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 19972 0.000E+00 0.0000000075 26.4560509430 122.54 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= 0.2220446E-15 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA ------------------------------------------------------------------------------ Cycle: 19973 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 19973 0.000E+00 0.0000000075 26.4560509430 122.55 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA ------------------------------------------------------------------------------ Cycle: 19974 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 19974 0.355E-14 0.0000000075 26.4560509430 122.55 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= 0.2220446E-15 O_OD= 0.0000000E+00 O_TOT= 0.3552714E-14 <-- DLTA ------------------------------------------------------------------------------ Cycle: 19975 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 19975 0.355E-14 0.0000000075 26.4560509430 122.56 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= 0.6217249E-14 O_OD= 0.0000000E+00 O_TOT= 0.3552714E-14 <-- DLTA ------------------------------------------------------------------------------ Cycle: 19976 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 19976 -0.355E-14 0.0000000075 26.4560509430 122.56 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= -0.3996803E-14 O_OD= 0.0000000E+00 O_TOT= -0.3552714E-14 <-- DLTA ------------------------------------------------------------------------------ Cycle: 19977 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 19977 0.355E-14 0.0000000075 26.4560509430 122.56 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= 0.2886580E-14 O_OD= 0.0000000E+00 O_TOT= 0.3552714E-14 <-- DLTA ------------------------------------------------------------------------------ Cycle: 19978 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 19978 0.000E+00 0.0000000075 26.4560509430 122.57 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= 0.2220446E-15 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA ------------------------------------------------------------------------------ Cycle: 19979 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 19979 -0.711E-14 0.0000000075 26.4560509430 122.57 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= -0.6217249E-14 O_OD= 0.0000000E+00 O_TOT= -0.7105427E-14 <-- DLTA ------------------------------------------------------------------------------ Cycle: 19980 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 19980 0.000E+00 0.0000000075 26.4560509430 122.58 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= -0.2220446E-15 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA ------------------------------------------------------------------------------ Cycle: 19981 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 19981 0.000E+00 0.0000000075 26.4560509430 122.59 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= 0.2220446E-15 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA ------------------------------------------------------------------------------ Cycle: 19982 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 19982 0.000E+00 0.0000000075 26.4560509430 122.60 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA ------------------------------------------------------------------------------ Cycle: 19983 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 19983 0.000E+00 0.0000000075 26.4560509430 122.60 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA ------------------------------------------------------------------------------ Cycle: 19984 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 19984 0.000E+00 0.0000000075 26.4560509430 122.61 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA ------------------------------------------------------------------------------ Cycle: 19985 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 19985 0.000E+00 0.0000000075 26.4560509430 122.62 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA ------------------------------------------------------------------------------ Cycle: 19986 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 19986 0.000E+00 0.0000000075 26.4560509430 122.62 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= -0.2220446E-15 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA ------------------------------------------------------------------------------ Cycle: 19987 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 19987 0.000E+00 0.0000000075 26.4560509430 122.63 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= 0.2220446E-15 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA ------------------------------------------------------------------------------ Cycle: 19988 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 19988 0.000E+00 0.0000000075 26.4560509430 122.64 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA ------------------------------------------------------------------------------ Cycle: 19989 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 19989 0.000E+00 0.0000000075 26.4560509430 122.64 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA ------------------------------------------------------------------------------ Cycle: 19990 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 19990 0.000E+00 0.0000000075 26.4560509430 122.65 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= -0.2220446E-15 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA ------------------------------------------------------------------------------ Cycle: 19991 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 19991 0.000E+00 0.0000000075 26.4560509430 122.66 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA ------------------------------------------------------------------------------ Cycle: 19992 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 19992 0.000E+00 0.0000000075 26.4560509430 122.66 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA ------------------------------------------------------------------------------ Cycle: 19993 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 19993 0.000E+00 0.0000000075 26.4560509430 122.67 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= 0.2220446E-15 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA ------------------------------------------------------------------------------ Cycle: 19994 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 19994 0.000E+00 0.0000000075 26.4560509430 122.68 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA ------------------------------------------------------------------------------ Cycle: 19995 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 19995 0.000E+00 0.0000000075 26.4560509430 122.68 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA ------------------------------------------------------------------------------ Cycle: 19996 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 19996 0.000E+00 0.0000000075 26.4560509430 122.69 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA ------------------------------------------------------------------------------ Cycle: 19997 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 19997 0.000E+00 0.0000000075 26.4560509430 122.70 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA ------------------------------------------------------------------------------ Cycle: 19998 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 19998 0.000E+00 0.0000000075 26.4560509430 122.70 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA ------------------------------------------------------------------------------ Cycle: 19999 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 19999 0.000E+00 0.0000000075 26.4560509430 122.71 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA ------------------------------------------------------------------------------ Cycle: 20000 WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 20000 0.000E+00 0.0000000075 26.4560509430 122.72 <-- CONV O_D= 1.1655217 O_OD= 0.0000000 O_TOT= 26.4560509 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA ------------------------------------------------------------------------------ Writing checkpoint file MAPbBr3.chk... done Final State WF centre and spread 1 ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Sum of centres and spreads ( -0.005792, -0.751121, 0.248669 ) 26.45605094 Spreads (Ang^2) Omega I = 25.290529290 ================ Omega D = 1.165521653 Omega OD = 0.000000000 Final Spread (Ang^2) Omega Total = 26.456050943 ------------------------------------------------------------------------------ Wannier centres written to file MAPbBr3_centres.xyz Time for wannierise 122.552 (sec) Writing checkpoint file MAPbBr3.chk... done *---------------------------------------------------------------------------* | PLOTTING | *---------------------------------------------------------------------------* Calculating interpolated band-structure Time to calculate interpolated band structure 0.012 (sec) Wannier Function Num: 1 Maximum Im/Re Ratio = 0.000000 Time for plotting 23.701 (sec) Total Execution Time 146.421 (sec) *===========================================================================* | TIMING INFORMATION | *===========================================================================* | Tag Ncalls Time (s)| |---------------------------------------------------------------------------| |kmesh: get : 1 0.136| |overlap: read : 1 0.016| |wann: main : 1 122.552| |plot: main : 1 23.701| *---------------------------------------------------------------------------* All done: wannier90 exiting