+---------------------------------------------------+ | | | WANNIER90 | | | +---------------------------------------------------+ | | | Welcome to the Maximally-Localized | | Generalized Wannier Functions code | | http://www.wannier.org | | | | Authors: | | Arash A. Mostofi (Imperial College London) | | Jonathan R. Yates (University of Cambridge) | | Young-Su Lee (KIST, S. Korea) | | | | | | 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. | | | | | | Wannier90 is based on routines written by | | Nicola Marzari, Ivo Souza and David Vanderbilt. | | 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) 1997-2007 J. Yates, A. Mostofi, | | Y.-S Lee, N. Marzari, I. Souza, D. Vanderbilt | | | | Release: 1.1.1 10th May 2008 | | | | 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 5Jul2012 at 14:49:21 | +---------------------------------------------------+ ------ SYSTEM ------ Lattice Vectors (Ang) a_1 2.440000 0.000000 0.000000 a_2 -1.220000 2.113101 0.000000 a_3 0.000000 0.000000 10.000000 Unit Cell Volume: 51.55966 (Ang^3) Reciprocal-Space Vectors (Ang^-1) b_1 2.575076 1.486721 0.000000 b_2 0.000000 2.973443 0.000000 b_3 0.000000 0.000000 0.628319 *----------------------------------------------------------------------------* | Site Fractional Coordinate Cartesian Coordinate (Ang) | +----------------------------------------------------------------------------+ | C 1 0.66667 0.33333 0.50000 | 1.22000 0.70437 5.00000 | | C 1 0.33333 0.66667 0.50000 | 0.00000 1.40873 5.00000 | *----------------------------------------------------------------------------* ------------ K-POINT GRID ------------ Grid size = 12 x 12 x 1 Total points = 144 *---------------------------------- MAIN ------------------------------------* | Number of Wannier Functions : 5 | | Number of input Bloch states : 8 | | Output verbosity (1=low, 5=high) : 1 | | Timing Level (1=low, 5=high) : 1 | | Length Unit : Ang | | Post-processing setup (write *.nnkp) : F | | Using Gamma-only branch of algorithms : F | *----------------------------------------------------------------------------* *------------------------------- WANNIERISE ---------------------------------* | Total number of iterations : 500 | | 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 : 10 | | Iterations between backing up to disk : 100 | | Write r^2_nm to file : F | | Write xyz WF centres to file : F | | Use guiding centre to control phases : T | | Iterations before starting guiding centres: 0 | | Iterations between using guiding centres : 1 | *----------------------------------------------------------------------------* *------------------------------- DISENTANGLE --------------------------------* | Using band disentanglement : T | | Total number of iterations : 500 | | Mixing ratio : 0.500 | | Convergence tolerence : 1.000E-10 | | Convergence window : 3 | *----------------------------------------------------------------------------* *-------------------------------- PLOTTING ----------------------------------* | 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: K 0.333 0.333 0.000 | | From: K 0.333 0.333 0.000 To: M 0.500 0.000 0.000 | | From: M 0.500 0.000 0.000 To: G 0.000 0.000 0.000 | *----------------------------------------------------------------------------* Time to read parameters 0.061 (sec) *---------------------------------- K-MESH ----------------------------------* +----------------------------------------------------------------------------+ | Distance to Nearest-Neighbour Shells | | ------------------------------------ | | Shell Distance (Ang^-1) Multiplicity | | ----- ----------------- ------------ | | 1 0.247787 6 | | 2 0.429179 6 | | 3 0.495574 6 | | 4 0.628319 2 | | 5 0.655583 12 | | 6 0.675413 12 | | 7 0.743361 6 | | 8 0.760907 12 | | 9 0.800236 12 | | 10 0.858359 6 | | 11 0.893408 12 | | 12 0.908060 24 | +----------------------------------------------------------------------------+ | The b-vectors are chosen automatically | | SVD found small singular value, Rejecting this shell and trying the next | | The following shells are used: 1, 4 | +----------------------------------------------------------------------------+ | Shell # Nearest-Neighbours | | ----- -------------------- | | 1 6 | | 4 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 0.247787 0.000000 5.429030 | | 2 0.214590 0.123893 0.000000 5.429030 | | 3 -0.214590 -0.123893 0.000000 5.429030 | | 4 -0.214590 0.123893 0.000000 5.429030 | | 5 0.000000 -0.247787 0.000000 5.429030 | | 6 0.214590 -0.123893 0.000000 5.429030 | | 7 0.000000 0.000000 0.628319 1.266515 | | 8 0.000000 0.000000 -0.628319 1.266515 | +----------------------------------------------------------------------------+ | b_k Directions (Ang^-1) | | ----------------------- | | No. x y z | | --- -------------------------------- | | 1 0.000000 0.247787 0.000000 | | 2 0.214590 0.123893 0.000000 | | 3 -0.214590 0.123893 0.000000 | | 4 0.000000 0.000000 0.628319 | +----------------------------------------------------------------------------+ *============================================================================* | MEMORY ESTIMATE | | Maximum RAM allocated during each phase of the calculation | *============================================================================* | Disentanglement 1.88 Mb | | Wannierise: 1.53 Mb | *----------------------------------------------------------------------------* Starting a new Wannier90 calculation ... Time to get kmesh 0.305 (sec) Reading overlaps from xx.mmn : Created on 5Jul2012 at 14:43:43 Reading projections from xx.amn : Created on 5Jul2012 at 14:40:37 Time to read overlaps 0.128 (sec) *------------------------------- DISENTANGLE --------------------------------* +----------------------------------------------------------------------------+ | Energy Windows | | --------------- | | Outer: -20.15634 to 10.00000 (eV) | | Inner: -20.15634 to 3.00000 (eV) | +----------------------------------------------------------------------------+ Number of target bands to extract: 5 Unitarised projection of Wannier functions ------------------------------------------ A_mn = --> S = A.A^+ --> U = S^-1/2.A In dis_project... done Using an inner window (linner = T) In dis_proj_froz... done Extraction of optimally-connected subspace ------------------------------------------ +---------------------------------------------------------------------+<-- DIS | Iter Omega_I(i-1) Omega_I(i) Delta (frac.) Time |<-- DIS +---------------------------------------------------------------------+<-- DIS 1 6.83489110 6.87243604 -5.463E-03 0.51 <-- DIS 2 6.32482746 5.50042589 1.499E-01 0.52 <-- DIS 3 5.79646571 5.49864289 5.416E-02 0.52 <-- DIS 4 5.64734329 5.49769461 2.722E-02 0.53 <-- DIS 5 5.57237702 5.49714170 1.369E-02 0.54 <-- DIS 6 5.53466581 5.49681302 6.886E-03 0.55 <-- DIS 7 5.51567740 5.49661597 3.468E-03 0.55 <-- DIS 8 5.50610508 5.49649735 1.748E-03 0.56 <-- DIS 9 5.50127288 5.49642580 8.819E-04 0.57 <-- DIS 10 5.49882974 5.49638259 4.452E-04 0.58 <-- DIS 11 5.49759240 5.49635648 2.249E-04 0.58 <-- DIS 12 5.49696464 5.49634070 1.135E-04 0.59 <-- DIS 13 5.49664560 5.49633115 5.721E-05 0.60 <-- DIS 14 5.49648322 5.49632538 2.872E-05 0.61 <-- DIS 15 5.49640051 5.49632189 1.430E-05 0.61 <-- DIS 16 5.49635839 5.49631978 7.024E-06 0.62 <-- DIS 17 5.49633698 5.49631850 3.362E-06 0.63 <-- DIS 18 5.49632616 5.49631773 1.535E-06 0.64 <-- DIS 19 5.49632076 5.49631726 6.362E-07 0.64 <-- DIS 20 5.49631811 5.49631698 2.060E-07 0.65 <-- DIS 21 5.49631686 5.49631681 1.018E-08 0.66 <-- DIS 22 5.49631632 5.49631670 -7.021E-08 0.67 <-- DIS 23 5.49631612 5.49631664 -9.527E-08 0.67 <-- DIS 24 5.49631608 5.49631660 -9.519E-08 0.68 <-- DIS 25 5.49631611 5.49631658 -8.487E-08 0.69 <-- DIS 26 5.49631617 5.49631656 -7.146E-08 0.70 <-- DIS 27 5.49631624 5.49631656 -5.821E-08 0.70 <-- DIS 28 5.49631630 5.49631655 -4.644E-08 0.71 <-- DIS 29 5.49631635 5.49631655 -3.654E-08 0.72 <-- DIS 30 5.49631639 5.49631655 -2.847E-08 0.73 <-- DIS 31 5.49631642 5.49631654 -2.202E-08 0.73 <-- DIS 32 5.49631645 5.49631654 -1.693E-08 0.74 <-- DIS 33 5.49631647 5.49631654 -1.297E-08 0.75 <-- DIS 34 5.49631649 5.49631654 -9.887E-09 0.76 <-- DIS 35 5.49631650 5.49631654 -7.514E-09 0.76 <-- DIS 36 5.49631651 5.49631654 -5.691E-09 0.77 <-- DIS 37 5.49631652 5.49631654 -4.296E-09 0.78 <-- DIS 38 5.49631652 5.49631654 -3.232E-09 0.79 <-- DIS 39 5.49631653 5.49631654 -2.423E-09 0.79 <-- DIS 40 5.49631653 5.49631654 -1.810E-09 0.80 <-- DIS 41 5.49631654 5.49631654 -1.346E-09 0.81 <-- DIS 42 5.49631654 5.49631654 -9.964E-10 0.82 <-- DIS 43 5.49631654 5.49631654 -7.335E-10 0.82 <-- DIS 44 5.49631654 5.49631654 -5.367E-10 0.83 <-- DIS 45 5.49631654 5.49631654 -3.897E-10 0.84 <-- DIS 46 5.49631654 5.49631654 -2.805E-10 0.84 <-- DIS 47 5.49631654 5.49631654 -1.998E-10 0.85 <-- DIS 48 5.49631654 5.49631654 -1.403E-10 0.86 <-- DIS 49 5.49631654 5.49631654 -9.688E-11 0.87 <-- DIS 50 5.49631654 5.49631654 -6.535E-11 0.87 <-- DIS 51 5.49631654 5.49631654 -4.267E-11 0.88 <-- DIS <<< Delta < 1.000E-10 over 3 iterations >>> <<< Disentanglement convergence criteria satisfied >>> Final Omega_I 5.49631654 (Ang^2) +----------------------------------------------------------------------------+ Time to disentangle bands 0.401 (sec) Writing checkpoint file xx.chk... done *------------------------------- WANNIERISE ---------------------------------* +--------------------------------------------------------------------+<-- CONV | Iter Delta Spread RMS Gradient Spread (Ang^2) Time |<-- CONV +--------------------------------------------------------------------+<-- CONV ------------------------------------------------------------------------------ Initial State WF centre and spread 1 ( 0.812662, 1.095092, 5.000000 ) 0.79238327 WF centre and spread 2 ( 1.085310, 0.156229, 5.000000 ) 0.79238418 WF centre and spread 3 ( 1.762027, 0.861781, 5.000000 ) 0.79241793 WF centre and spread 4 ( 1.194295, 0.724414, 4.998758 ) 6.95858686 WF centre and spread 5 ( -0.025704, 1.428781, 5.001242 ) 6.95937604 Sum of centres and spreads ( 4.828590, 4.266297, 25.000000 ) 16.29514829 0 0.163E+02 0.0000000000 16.2951483056 0.92 <-- CONV O_D= 5.2460528 O_OD= 5.5527790 O_TOT= 16.2951483 <-- SPRD ------------------------------------------------------------------------------ Cycle: 1 WF centre and spread 1 ( 0.811448, 1.095020, 5.000001 ) 0.79047913 WF centre and spread 2 ( 1.085950, 0.155202, 4.999997 ) 0.79192249 WF centre and spread 3 ( 1.762566, 0.862856, 4.999994 ) 0.79159693 WF centre and spread 4 ( 1.239188, 0.690403, 5.000167 ) 6.70292276 WF centre and spread 5 ( 0.021828, 1.405369, 4.999899 ) 6.53459204 Sum of centres and spreads ( 4.920979, 4.208850, 25.000058 ) 15.61151335 1 -0.684E+00 1.5598206017 15.6115132628 0.94 <-- CONV O_D= 4.7074487 O_OD= 5.4077480 O_TOT= 15.6115133 <-- SPRD Delta: O_D= -0.5386041E+00 O_OD= -0.1450309E+00 O_TOT= -0.6836350E+00 <-- DLTA ------------------------------------------------------------------------------ Cycle: 10 WF centre and spread 1 ( 0.808553, 1.094994, 5.000034 ) 0.79510531 WF centre and spread 2 ( 1.087619, 0.152702, 4.999933 ) 0.82480852 WF centre and spread 3 ( 1.763681, 0.865206, 4.999994 ) 0.81699179 WF centre and spread 4 ( 1.217186, 0.689074, 4.997615 ) 5.73386256 WF centre and spread 5 ( 0.026629, 1.420879, 5.005182 ) 5.69205555 Sum of centres and spreads ( 4.903668, 4.222855, 25.002758 ) 13.86282373 10 -0.150E+00 1.9484635437 13.8628236824 1.08 <-- CONV O_D= 3.3065698 O_OD= 5.0599374 O_TOT= 13.8628237 <-- SPRD Delta: O_D= -0.1265742E+00 O_OD= -0.2344207E-01 O_TOT= -0.1500163E+00 <-- DLTA ------------------------------------------------------------------------------ Cycle: 20 WF centre and spread 1 ( 0.792734, 1.094697, 5.000150 ) 0.91038778 WF centre and spread 2 ( 1.097862, 0.134223, 4.999706 ) 1.00464928 WF centre and spread 3 ( 1.785471, 0.887509, 4.998938 ) 1.45284748 WF centre and spread 4 ( 1.263030, 0.632883, 4.998270 ) 11.32813920 WF centre and spread 5 ( 0.180920, 1.427199, 4.999468 ) 10.71387658 Sum of centres and spreads ( 5.120017, 4.176511, 24.996533 ) 25.40990032 20 -0.945E+00 12.1944246840 25.4099001804 1.22 <-- CONV O_D= 13.5503695 O_OD= 6.3632141 O_TOT= 25.4099002 <-- SPRD Delta: O_D= -0.9221497E+00 O_OD= -0.2260453E-01 O_TOT= -0.9447543E+00 <-- DLTA ------------------------------------------------------------------------------ Cycle: 30 WF centre and spread 1 ( 0.764347, 1.093177, 5.000902 ) 0.73624251 WF centre and spread 2 ( 1.111295, 0.116248, 5.000231 ) 0.87138339 WF centre and spread 3 ( 1.785596, 0.901668, 4.998477 ) 0.85983807 WF centre and spread 4 ( 1.257195, 0.729847, 5.017383 ) 3.68303830 WF centre and spread 5 ( 0.034590, 1.405256, 4.974089 ) 3.69971431 Sum of centres and spreads ( 4.953023, 4.246195, 24.991082 ) 9.85021659 30 -0.905E-01 0.4876325713 9.8502165151 1.39 <-- CONV O_D= 0.8439303 O_OD= 3.5099696 O_TOT= 9.8502165 <-- SPRD Delta: O_D= -0.3045864E-01 O_OD= -0.6002282E-01 O_TOT= -0.9048146E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 40 WF centre and spread 1 ( 0.748168, 1.092807, 5.001224 ) 0.71877302 WF centre and spread 2 ( 1.118879, 0.101530, 4.999848 ) 0.83116446 WF centre and spread 3 ( 1.792854, 0.915274, 4.998734 ) 0.81601281 WF centre and spread 4 ( 1.262101, 0.704139, 5.021849 ) 3.52106453 WF centre and spread 5 ( 0.023180, 1.381508, 4.969222 ) 3.67185280 Sum of centres and spreads ( 4.945182, 4.195259, 24.990876 ) 9.55886762 40 -0.229E-01 0.8745570113 9.5588674928 1.55 <-- CONV O_D= 0.7318340 O_OD= 3.3307169 O_TOT= 9.5588675 <-- SPRD Delta: O_D= -0.1624258E-01 O_OD= -0.6608112E-02 O_TOT= -0.2285069E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 50 WF centre and spread 1 ( 0.726719, 1.092342, 5.001510 ) 0.69590639 WF centre and spread 2 ( 1.130542, 0.082828, 4.999594 ) 0.82006785 WF centre and spread 3 ( 1.803317, 0.934460, 4.998947 ) 0.80102178 WF centre and spread 4 ( 1.259120, 0.694819, 5.037735 ) 3.45086985 WF centre and spread 5 ( 0.021140, 1.369549, 4.951073 ) 3.62138407 Sum of centres and spreads ( 4.940838, 4.173997, 24.988859 ) 9.38924994 50 -0.141E+00 1.6260603558 9.3892497920 1.72 <-- CONV O_D= 0.7050265 O_OD= 3.1879068 O_TOT= 9.3892498 <-- SPRD Delta: O_D= -0.1602491E+00 O_OD= 0.1904743E-01 O_TOT= -0.1412016E+00 <-- DLTA ------------------------------------------------------------------------------ Cycle: 60 WF centre and spread 1 ( 0.687003, 1.090164, 5.001749 ) 0.65627563 WF centre and spread 2 ( 1.152417, 0.050351, 4.998917 ) 0.66056958 WF centre and spread 3 ( 1.820590, 0.972430, 4.999012 ) 0.66586250 WF centre and spread 4 ( 1.227368, 0.696701, 5.075664 ) 2.75183759 WF centre and spread 5 ( 0.008531, 1.399255, 4.912282 ) 3.00478856 Sum of centres and spreads ( 4.895909, 4.208901, 24.987624 ) 7.73933386 60 -0.386E-01 0.1799232380 7.7393338017 1.88 <-- CONV O_D= 0.1087600 O_OD= 2.1342572 O_TOT= 7.7393338 <-- SPRD Delta: O_D= -0.5825823E-02 O_OD= -0.3273829E-01 O_TOT= -0.3856412E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 70 WF centre and spread 1 ( 0.623561, 1.071912, 5.000457 ) 0.59898651 WF centre and spread 2 ( 1.199712, 0.004408, 4.998218 ) 0.61904757 WF centre and spread 3 ( 1.836817, 1.036754, 4.999897 ) 0.62931568 WF centre and spread 4 ( 1.216960, 0.703625, 5.018961 ) 1.65223069 WF centre and spread 5 ( 0.074251, 1.318555, 4.946162 ) 3.82716532 Sum of centres and spreads ( 4.951302, 4.135254, 24.963695 ) 7.32674577 70 -0.387E-01 0.9427575438 7.3267456218 2.05 <-- CONV O_D= 0.2058837 O_OD= 1.6245454 O_TOT= 7.3267456 <-- SPRD Delta: O_D= -0.2897700E-01 O_OD= -0.9710046E-02 O_TOT= -0.3868704E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 80 WF centre and spread 1 ( 0.622412, 1.071023, 5.000381 ) 0.59732984 WF centre and spread 2 ( 1.201146, 0.003656, 4.997811 ) 0.60146759 WF centre and spread 3 ( 1.836439, 1.038469, 4.999967 ) 0.61015354 WF centre and spread 4 ( 1.216654, 0.705251, 5.018887 ) 1.51892328 WF centre and spread 5 ( 0.044888, 1.364632, 4.942438 ) 3.69347407 Sum of centres and spreads ( 4.921539, 4.183031, 24.959484 ) 7.02134832 80 -0.619E-02 0.3845066227 7.0213482438 2.21 <-- CONV O_D= 0.0570211 O_OD= 1.4680106 O_TOT= 7.0213482 <-- SPRD Delta: O_D= -0.3831435E-02 O_OD= -0.2362796E-02 O_TOT= -0.6194231E-02 <-- DLTA ------------------------------------------------------------------------------ Cycle: 90 WF centre and spread 1 ( 0.621903, 1.070624, 5.000341 ) 0.59690742 WF centre and spread 2 ( 1.201776, 0.003404, 4.997717 ) 0.59892540 WF centre and spread 3 ( 1.836318, 1.039152, 5.000004 ) 0.60541527 WF centre and spread 4 ( 1.216393, 0.705637, 5.017184 ) 1.47265083 WF centre and spread 5 ( 0.037349, 1.366268, 4.952950 ) 3.69451101 Sum of centres and spreads ( 4.913739, 4.185085, 24.968196 ) 6.96840993 90 -0.261E-02 0.3149193426 6.9684098583 2.38 <-- CONV O_D= 0.0433284 O_OD= 1.4287649 O_TOT= 6.9684099 <-- SPRD Delta: O_D= 0.7503199E-03 O_OD= -0.3360318E-02 O_TOT= -0.2609998E-02 <-- DLTA ------------------------------------------------------------------------------ Cycle: 100 WF centre and spread 1 ( 0.621307, 1.070144, 5.000301 ) 0.59651324 WF centre and spread 2 ( 1.202512, 0.003121, 4.997650 ) 0.59730451 WF centre and spread 3 ( 1.836183, 1.039936, 5.000027 ) 0.60138803 WF centre and spread 4 ( 1.216186, 0.706157, 5.016098 ) 1.43346420 WF centre and spread 5 ( 0.027431, 1.380235, 4.960477 ) 3.69287893 Sum of centres and spreads ( 4.903619, 4.199593, 24.974552 ) 6.92154891 100 -0.554E-03 0.2572075639 6.9215488618 2.54 <-- CONV O_D= 0.0280253 O_OD= 1.3972070 O_TOT= 6.9215489 <-- SPRD Delta: O_D= -0.2273331E-03 O_OD= -0.3267144E-03 O_TOT= -0.5540475E-03 <-- DLTA ------------------------------------------------------------------------------ Writing checkpoint file xx.chk... done Cycle: 110 WF centre and spread 1 ( 0.621039, 1.069923, 5.000281 ) 0.59633707 WF centre and spread 2 ( 1.202844, 0.002997, 4.997628 ) 0.59687605 WF centre and spread 3 ( 1.836122, 1.040287, 5.000034 ) 0.60003583 WF centre and spread 4 ( 1.216268, 0.706185, 5.015651 ) 1.42043205 WF centre and spread 5 ( 0.023996, 1.384959, 4.963870 ) 3.69397961 Sum of centres and spreads ( 4.900269, 4.204350, 24.977465 ) 6.90766060 110 -0.583E-03 0.2210207181 6.9076605569 2.73 <-- CONV O_D= 0.0244634 O_OD= 1.3868806 O_TOT= 6.9076606 <-- SPRD Delta: O_D= -0.3581490E-03 O_OD= -0.2252226E-03 O_TOT= -0.5833717E-03 <-- DLTA ------------------------------------------------------------------------------ Cycle: 120 WF centre and spread 1 ( 0.620817, 1.069737, 5.000264 ) 0.59619098 WF centre and spread 2 ( 1.203120, 0.002896, 4.997611 ) 0.59658509 WF centre and spread 3 ( 1.836069, 1.040577, 5.000037 ) 0.59909336 WF centre and spread 4 ( 1.216367, 0.706149, 5.015287 ) 1.41102512 WF centre and spread 5 ( 0.023387, 1.387029, 4.966902 ) 3.69492422 Sum of centres and spreads ( 4.899760, 4.206388, 24.980101 ) 6.89781877 120 -0.385E-03 0.1611098476 6.8978187283 2.90 <-- CONV O_D= 0.0217864 O_OD= 1.3797158 O_TOT= 6.8978187 <-- SPRD Delta: O_D= -0.8543476E-04 O_OD= -0.2996643E-03 O_TOT= -0.3850991E-03 <-- DLTA ------------------------------------------------------------------------------ Cycle: 130 WF centre and spread 1 ( 0.620683, 1.069623, 5.000252 ) 0.59610165 WF centre and spread 2 ( 1.203288, 0.002835, 4.997601 ) 0.59643280 WF centre and spread 3 ( 1.836036, 1.040753, 5.000037 ) 0.59859835 WF centre and spread 4 ( 1.216432, 0.706133, 5.015074 ) 1.40597217 WF centre and spread 5 ( 0.022184, 1.390656, 4.968738 ) 3.69667469 Sum of centres and spreads ( 4.898623, 4.210000, 24.981702 ) 6.89377967 130 -0.103E-02 0.1409256625 6.8937796304 3.06 <-- CONV O_D= 0.0214952 O_OD= 1.3759679 O_TOT= 6.8937796 <-- SPRD Delta: O_D= 0.5358355E-03 O_OD= -0.1568335E-02 O_TOT= -0.1032500E-02 <-- DLTA ------------------------------------------------------------------------------ Cycle: 140 WF centre and spread 1 ( 0.620575, 1.069530, 5.000241 ) 0.59602953 WF centre and spread 2 ( 1.203425, 0.002787, 4.997592 ) 0.59631746 WF centre and spread 3 ( 1.836009, 1.040896, 5.000036 ) 0.59823002 WF centre and spread 4 ( 1.216494, 0.706073, 5.014899 ) 1.40215375 WF centre and spread 5 ( 0.020287, 1.388310, 4.970280 ) 3.69615688 Sum of centres and spreads ( 4.896790, 4.207594, 24.983048 ) 6.88888765 140 -0.164E-03 0.2181956728 6.8888876071 3.22 <-- CONV O_D= 0.0193796 O_OD= 1.3731914 O_TOT= 6.8888876 <-- SPRD Delta: O_D= -0.8477891E-04 O_OD= -0.7970074E-04 O_TOT= -0.1644796E-03 <-- DLTA ------------------------------------------------------------------------------ Cycle: 150 WF centre and spread 1 ( 0.620457, 1.069429, 5.000229 ) 0.59595166 WF centre and spread 2 ( 1.203573, 0.002734, 4.997582 ) 0.59620136 WF centre and spread 3 ( 1.835980, 1.041049, 5.000034 ) 0.59786639 WF centre and spread 4 ( 1.216571, 0.706031, 5.014724 ) 1.39832235 WF centre and spread 5 ( 0.021039, 1.389082, 4.971832 ) 3.69705239 Sum of centres and spreads ( 4.897620, 4.208325, 24.984402 ) 6.88539415 150 -0.416E-03 0.3368314631 6.8853941088 3.39 <-- CONV O_D= 0.0186043 O_OD= 1.3704733 O_TOT= 6.8853941 <-- SPRD Delta: O_D= -0.3907375E-03 O_OD= -0.2485774E-04 O_TOT= -0.4155953E-03 <-- DLTA ------------------------------------------------------------------------------ Cycle: 160 WF centre and spread 1 ( 0.620359, 1.069343, 5.000218 ) 0.59588653 WF centre and spread 2 ( 1.203697, 0.002691, 4.997574 ) 0.59610928 WF centre and spread 3 ( 1.835955, 1.041178, 5.000032 ) 0.59758510 WF centre and spread 4 ( 1.216629, 0.705998, 5.014576 ) 1.39531732 WF centre and spread 5 ( 0.019460, 1.390016, 4.973201 ) 3.69835174 Sum of centres and spreads ( 4.896099, 4.209226, 24.985601 ) 6.88324996 160 -0.476E-03 0.3115864188 6.8832499241 3.55 <-- CONV O_D= 0.0185496 O_OD= 1.3683838 O_TOT= 6.8832499 <-- SPRD Delta: O_D= 0.1939123E-03 O_OD= -0.6699545E-03 O_TOT= -0.4760423E-03 <-- DLTA ------------------------------------------------------------------------------ Cycle: 170 WF centre and spread 1 ( 0.620323, 1.069312, 5.000214 ) 0.59586247 WF centre and spread 2 ( 1.203743, 0.002675, 4.997571 ) 0.59607658 WF centre and spread 3 ( 1.835945, 1.041226, 5.000031 ) 0.59748773 WF centre and spread 4 ( 1.216650, 0.705987, 5.014538 ) 1.39426835 WF centre and spread 5 ( 0.019642, 1.390886, 4.973478 ) 3.69776986 Sum of centres and spreads ( 4.896303, 4.210086, 24.985833 ) 6.88146499 170 -0.133E-03 0.1268349615 6.8814649497 3.72 <-- CONV O_D= 0.0174658 O_OD= 1.3676826 O_TOT= 6.8814649 <-- SPRD Delta: O_D= 0.2616772E-04 O_OD= -0.1595094E-03 O_TOT= -0.1333417E-03 <-- DLTA ------------------------------------------------------------------------------ Cycle: 180 WF centre and spread 1 ( 0.620255, 1.069253, 5.000206 ) 0.59581791 WF centre and spread 2 ( 1.203829, 0.002645, 4.997566 ) 0.59601671 WF centre and spread 3 ( 1.835928, 1.041315, 5.000029 ) 0.59731184 WF centre and spread 4 ( 1.216687, 0.705965, 5.014450 ) 1.39235342 WF centre and spread 5 ( 0.017567, 1.391435, 4.974237 ) 3.69812259 Sum of centres and spreads ( 4.894266, 4.210613, 24.986489 ) 6.87962247 180 -0.843E-04 0.1474185266 6.8796224344 3.88 <-- CONV O_D= 0.0169075 O_OD= 1.3663984 O_TOT= 6.8796224 <-- SPRD Delta: O_D= -0.3538953E-04 O_OD= -0.4889533E-04 O_TOT= -0.8428485E-04 <-- DLTA ------------------------------------------------------------------------------ Cycle: 190 WF centre and spread 1 ( 0.620189, 1.069194, 5.000198 ) 0.59577439 WF centre and spread 2 ( 1.203913, 0.002616, 4.997560 ) 0.59595986 WF centre and spread 3 ( 1.835910, 1.041402, 5.000027 ) 0.59714883 WF centre and spread 4 ( 1.216729, 0.705946, 5.014375 ) 1.39055572 WF centre and spread 5 ( 0.017469, 1.393256, 4.974864 ) 3.69867024 Sum of centres and spreads ( 4.894210, 4.212414, 24.987024 ) 6.87810905 190 -0.109E-03 0.1658848764 6.8781090133 4.04 <-- CONV O_D= 0.0165740 O_OD= 1.3652185 O_TOT= 6.8781090 <-- SPRD Delta: O_D= 0.2496348E-04 O_OD= -0.1337042E-03 O_TOT= -0.1087407E-03 <-- DLTA ------------------------------------------------------------------------------ Cycle: 200 WF centre and spread 1 ( 0.620131, 1.069143, 5.000191 ) 0.59573652 WF centre and spread 2 ( 1.203987, 0.002591, 4.997555 ) 0.59591144 WF centre and spread 3 ( 1.835895, 1.041478, 5.000025 ) 0.59701303 WF centre and spread 4 ( 1.216766, 0.705917, 5.014287 ) 1.38903007 WF centre and spread 5 ( 0.016750, 1.392434, 4.975685 ) 3.69895468 Sum of centres and spreads ( 4.893529, 4.211564, 24.987744 ) 6.87664574 200 -0.437E-04 0.1559624560 6.8766457082 4.21 <-- CONV O_D= 0.0161129 O_OD= 1.3642162 O_TOT= 6.8766457 <-- SPRD Delta: O_D= -0.2259241E-04 O_OD= -0.2114589E-04 O_TOT= -0.4373831E-04 <-- DLTA ------------------------------------------------------------------------------ Writing checkpoint file xx.chk... done Cycle: 210 WF centre and spread 1 ( 0.620067, 1.069087, 5.000183 ) 0.59569507 WF centre and spread 2 ( 1.204068, 0.002564, 4.997549 ) 0.59585952 WF centre and spread 3 ( 1.835878, 1.041561, 5.000023 ) 0.59687108 WF centre and spread 4 ( 1.216809, 0.705890, 5.014206 ) 1.38741767 WF centre and spread 5 ( 0.017295, 1.393041, 4.976412 ) 3.69944284 Sum of centres and spreads ( 4.894117, 4.212144, 24.988373 ) 6.87528618 210 -0.175E-03 0.2741898093 6.8752861462 4.38 <-- CONV O_D= 0.0157868 O_OD= 1.3631828 O_TOT= 6.8752861 <-- SPRD Delta: O_D= -0.1616194E-03 O_OD= -0.1323317E-04 O_TOT= -0.1748525E-03 <-- DLTA ------------------------------------------------------------------------------ Cycle: 220 WF centre and spread 1 ( 0.620018, 1.069044, 5.000176 ) 0.59566318 WF centre and spread 2 ( 1.204131, 0.002543, 4.997545 ) 0.59582014 WF centre and spread 3 ( 1.835864, 1.041626, 5.000020 ) 0.59676608 WF centre and spread 4 ( 1.216840, 0.705870, 5.014139 ) 1.38621044 WF centre and spread 5 ( 0.016011, 1.393472, 4.977029 ) 3.70006239 Sum of centres and spreads ( 4.892864, 4.212554, 24.988909 ) 6.87452223 220 -0.225E-03 0.2516425562 6.8745221990 4.55 <-- CONV O_D= 0.0157897 O_OD= 1.3624159 O_TOT= 6.8745222 <-- SPRD Delta: O_D= 0.8760679E-04 O_OD= -0.3129488E-03 O_TOT= -0.2253420E-03 <-- DLTA ------------------------------------------------------------------------------ Cycle: 230 WF centre and spread 1 ( 0.619974, 1.069005, 5.000170 ) 0.59563501 WF centre and spread 2 ( 1.204187, 0.002524, 4.997541 ) 0.59578587 WF centre and spread 3 ( 1.835853, 1.041683, 5.000018 ) 0.59667667 WF centre and spread 4 ( 1.216866, 0.705854, 5.014092 ) 1.38517384 WF centre and spread 5 ( 0.016017, 1.393681, 4.977414 ) 3.70005948 Sum of centres and spreads ( 4.892897, 4.212747, 24.989235 ) 6.87333088 230 -0.307E-04 0.1219304229 6.8733308499 4.71 <-- CONV O_D= 0.0152374 O_OD= 1.3617769 O_TOT= 6.8733308 <-- SPRD Delta: O_D= -0.5081823E-05 O_OD= -0.2562292E-04 O_TOT= -0.3070474E-04 <-- DLTA ------------------------------------------------------------------------------ Cycle: 240 WF centre and spread 1 ( 0.619943, 1.068977, 5.000166 ) 0.59561498 WF centre and spread 2 ( 1.204227, 0.002510, 4.997538 ) 0.59576177 WF centre and spread 3 ( 1.835844, 1.041724, 5.000017 ) 0.59661492 WF centre and spread 4 ( 1.216887, 0.705839, 5.014052 ) 1.38444754 WF centre and spread 5 ( 0.016477, 1.393319, 4.977780 ) 3.70037357 Sum of centres and spreads ( 4.893378, 4.212370, 24.989552 ) 6.87281278 240 -0.583E-04 0.1584432181 6.8728127475 4.87 <-- CONV O_D= 0.0151686 O_OD= 1.3613276 O_TOT= 6.8728127 <-- SPRD Delta: O_D= 0.1947541E-04 O_OD= -0.7775921E-04 O_TOT= -0.5828380E-04 <-- DLTA ------------------------------------------------------------------------------ Cycle: 250 WF centre and spread 1 ( 0.619899, 1.068938, 5.000160 ) 0.59558670 WF centre and spread 2 ( 1.204283, 0.002491, 4.997534 ) 0.59572788 WF centre and spread 3 ( 1.835832, 1.041782, 5.000015 ) 0.59652947 WF centre and spread 4 ( 1.216914, 0.705824, 5.014002 ) 1.38343824 WF centre and spread 5 ( 0.015074, 1.394404, 4.978206 ) 3.70060628 Sum of centres and spreads ( 4.892002, 4.213439, 24.989916 ) 6.87188857 250 -0.204E-04 0.1019170877 6.8718885425 5.04 <-- CONV O_D= 0.0148573 O_OD= 1.3607147 O_TOT= 6.8718885 <-- SPRD Delta: O_D= -0.3711682E-05 O_OD= -0.1671284E-04 O_TOT= -0.2042452E-04 <-- DLTA ------------------------------------------------------------------------------ Cycle: 260 WF centre and spread 1 ( 0.619869, 1.068910, 5.000156 ) 0.59556736 WF centre and spread 2 ( 1.204322, 0.002479, 4.997531 ) 0.59570496 WF centre and spread 3 ( 1.835823, 1.041822, 5.000013 ) 0.59647279 WF centre and spread 4 ( 1.216933, 0.705811, 5.013966 ) 1.38276104 WF centre and spread 5 ( 0.015005, 1.394596, 4.978512 ) 3.70082946 Sum of centres and spreads ( 4.891953, 4.213619, 24.990178 ) 6.87133560 260 -0.313E-04 0.1078558320 6.8713355679 5.20 <-- CONV O_D= 0.0147123 O_OD= 1.3603067 O_TOT= 6.8713356 <-- SPRD Delta: O_D= -0.1232261E-04 O_OD= -0.1893694E-04 O_TOT= -0.3125954E-04 <-- DLTA ------------------------------------------------------------------------------ Cycle: 270 WF centre and spread 1 ( 0.619777, 1.068828, 5.000142 ) 0.59550881 WF centre and spread 2 ( 1.204441, 0.002439, 4.997522 ) 0.59563614 WF centre and spread 3 ( 1.835797, 1.041944, 5.000008 ) 0.59630632 WF centre and spread 4 ( 1.216990, 0.705774, 5.013862 ) 1.38074286 WF centre and spread 5 ( 0.014604, 1.395847, 4.979414 ) 3.70153833 Sum of centres and spreads ( 4.891609, 4.214832, 24.990948 ) 6.86973247 270 -0.185E-04 0.1117536897 6.8697324396 5.37 <-- CONV O_D= 0.0143026 O_OD= 1.3591133 O_TOT= 6.8697324 <-- SPRD Delta: O_D= 0.3002471E-05 O_OD= -0.2151822E-04 O_TOT= -0.1851575E-04 <-- DLTA ------------------------------------------------------------------------------ Cycle: 280 WF centre and spread 1 ( 0.619757, 1.068810, 5.000139 ) 0.59549643 WF centre and spread 2 ( 1.204466, 0.002431, 4.997520 ) 0.59562179 WF centre and spread 3 ( 1.835792, 1.041970, 5.000007 ) 0.59627291 WF centre and spread 4 ( 1.217002, 0.705766, 5.013838 ) 1.38033056 WF centre and spread 5 ( 0.014374, 1.395776, 4.979619 ) 3.70168517 Sum of centres and spreads ( 4.891392, 4.214752, 24.991124 ) 6.86940687 280 -0.769E-04 0.3417066463 6.8694068365 5.53 <-- CONV O_D= 0.0142173 O_OD= 1.3588730 O_TOT= 6.8694068 <-- SPRD Delta: O_D= -0.7352075E-04 O_OD= -0.3367917E-05 O_TOT= -0.7688867E-04 <-- DLTA ------------------------------------------------------------------------------ Cycle: 290 WF centre and spread 1 ( 0.619739, 1.068793, 5.000137 ) 0.59548467 WF centre and spread 2 ( 1.204490, 0.002423, 4.997518 ) 0.59560821 WF centre and spread 3 ( 1.835787, 1.041994, 5.000006 ) 0.59624158 WF centre and spread 4 ( 1.217014, 0.705758, 5.013817 ) 1.37994228 WF centre and spread 5 ( 0.014219, 1.395924, 4.979797 ) 3.70182619 Sum of centres and spreads ( 4.891248, 4.214893, 24.991275 ) 6.86910293 290 -0.699E-04 0.3300541194 6.8691029055 5.70 <-- CONV O_D= 0.0141380 O_OD= 1.3586484 O_TOT= 6.8691029 <-- SPRD Delta: O_D= -0.6642737E-04 O_OD= -0.3511382E-05 O_TOT= -0.6993875E-04 <-- DLTA ------------------------------------------------------------------------------ Cycle: 300 WF centre and spread 1 ( 0.619709, 1.068766, 5.000132 ) 0.59546590 WF centre and spread 2 ( 1.204529, 0.002410, 4.997515 ) 0.59558660 WF centre and spread 3 ( 1.835778, 1.042034, 5.000004 ) 0.59619227 WF centre and spread 4 ( 1.217032, 0.705746, 5.013784 ) 1.37932697 WF centre and spread 5 ( 0.014038, 1.396083, 4.980086 ) 3.70205467 Sum of centres and spreads ( 4.891086, 4.215039, 24.991520 ) 6.86862641 300 -0.167E-04 0.1063047630 6.8686263808 5.86 <-- CONV O_D= 0.0140152 O_OD= 1.3582946 O_TOT= 6.8686264 <-- SPRD Delta: O_D= 0.1907536E-05 O_OD= -0.1858259E-04 O_TOT= -0.1667506E-04 <-- DLTA ------------------------------------------------------------------------------ Writing checkpoint file xx.chk... done Cycle: 310 WF centre and spread 1 ( 0.619694, 1.068752, 5.000130 ) 0.59545639 WF centre and spread 2 ( 1.204549, 0.002404, 4.997513 ) 0.59557571 WF centre and spread 3 ( 1.835774, 1.042054, 5.000003 ) 0.59616774 WF centre and spread 4 ( 1.217042, 0.705740, 5.013767 ) 1.37901879 WF centre and spread 5 ( 0.013987, 1.396246, 4.980233 ) 3.70217019 Sum of centres and spreads ( 4.891044, 4.215195, 24.991646 ) 6.86838882 310 -0.164E-04 0.1027997378 6.8683887924 6.15 <-- CONV O_D= 0.0139537 O_OD= 1.3581186 O_TOT= 6.8683888 <-- SPRD Delta: O_D= 0.1654045E-05 O_OD= -0.1803098E-04 O_TOT= -0.1637693E-04 <-- DLTA ------------------------------------------------------------------------------ Cycle: 320 WF centre and spread 1 ( 0.619658, 1.068720, 5.000124 ) 0.59543421 WF centre and spread 2 ( 1.204594, 0.002389, 4.997510 ) 0.59555036 WF centre and spread 3 ( 1.835763, 1.042101, 5.000001 ) 0.59611127 WF centre and spread 4 ( 1.217063, 0.705725, 5.013724 ) 1.37830397 WF centre and spread 5 ( 0.013637, 1.396483, 4.980613 ) 3.70243234 Sum of centres and spreads ( 4.890716, 4.215418, 24.991972 ) 6.86783216 320 -0.182E-04 0.1154619929 6.8678321285 6.32 <-- CONV O_D= 0.0138041 O_OD= 1.3577115 O_TOT= 6.8678321 <-- SPRD Delta: O_D= -0.1035548E-04 O_OD= -0.7826955E-05 O_TOT= -0.1818244E-04 <-- DLTA ------------------------------------------------------------------------------ Cycle: 330 WF centre and spread 1 ( 0.619627, 1.068691, 5.000120 ) 0.59541481 WF centre and spread 2 ( 1.204635, 0.002376, 4.997507 ) 0.59552831 WF centre and spread 3 ( 1.835754, 1.042142, 4.999998 ) 0.59606303 WF centre and spread 4 ( 1.217082, 0.705712, 5.013688 ) 1.37768783 WF centre and spread 5 ( 0.013879, 1.396299, 4.980924 ) 3.70270212 Sum of centres and spreads ( 4.890977, 4.215221, 24.992237 ) 6.86739610 330 -0.975E-04 0.3630364787 6.8673960761 6.48 <-- CONV O_D= 0.0137141 O_OD= 1.3573654 O_TOT= 6.8673961 <-- SPRD Delta: O_D= -0.9692479E-04 O_OD= -0.5539803E-06 O_TOT= -0.9747877E-04 <-- DLTA ------------------------------------------------------------------------------ Cycle: 340 WF centre and spread 1 ( 0.619614, 1.068680, 5.000118 ) 0.59540686 WF centre and spread 2 ( 1.204652, 0.002370, 4.997505 ) 0.59551929 WF centre and spread 3 ( 1.835751, 1.042159, 4.999998 ) 0.59604356 WF centre and spread 4 ( 1.217090, 0.705707, 5.013675 ) 1.37743777 WF centre and spread 5 ( 0.013808, 1.396364, 4.981041 ) 3.70280054 Sum of centres and spreads ( 4.890914, 4.215280, 24.992336 ) 6.86720802 340 -0.241E-04 0.1238551803 6.8672079891 6.64 <-- CONV O_D= 0.0136652 O_OD= 1.3572262 O_TOT= 6.8672080 <-- SPRD Delta: O_D= 0.9349019E-05 O_OD= -0.3341388E-04 O_TOT= -0.2406486E-04 <-- DLTA ------------------------------------------------------------------------------ Cycle: 350 WF centre and spread 1 ( 0.619593, 1.068661, 5.000114 ) 0.59539397 WF centre and spread 2 ( 1.204679, 0.002362, 4.997503 ) 0.59550467 WF centre and spread 3 ( 1.835745, 1.042187, 4.999996 ) 0.59601227 WF centre and spread 4 ( 1.217102, 0.705699, 5.013654 ) 1.37703471 WF centre and spread 5 ( 0.013248, 1.396866, 4.981205 ) 3.70293381 Sum of centres and spreads ( 4.890366, 4.215775, 24.992473 ) 6.86687943 350 -0.996E-05 0.1055405876 6.8668794051 6.81 <-- CONV O_D= 0.0135590 O_OD= 1.3570039 O_TOT= 6.8668794 <-- SPRD Delta: O_D= -0.3510664E-05 O_OD= -0.6446842E-05 O_TOT= -0.9957507E-05 <-- DLTA ------------------------------------------------------------------------------ Cycle: 360 WF centre and spread 1 ( 0.619569, 1.068638, 5.000110 ) 0.59537888 WF centre and spread 2 ( 1.204710, 0.002351, 4.997500 ) 0.59548763 WF centre and spread 3 ( 1.835737, 1.042219, 4.999994 ) 0.59597622 WF centre and spread 4 ( 1.217117, 0.705690, 5.013629 ) 1.37656685 WF centre and spread 5 ( 0.013094, 1.396982, 4.981410 ) 3.70313857 Sum of centres and spreads ( 4.890227, 4.215881, 24.992644 ) 6.86654816 360 -0.371E-04 0.3376064240 6.8665481308 6.97 <-- CONV O_D= 0.0134841 O_OD= 1.3567475 O_TOT= 6.8665481 <-- SPRD Delta: O_D= -0.3613293E-04 O_OD= -0.9764981E-06 O_TOT= -0.3710942E-04 <-- DLTA ------------------------------------------------------------------------------ Cycle: 370 WF centre and spread 1 ( 0.619550, 1.068622, 5.000108 ) 0.59536759 WF centre and spread 2 ( 1.204734, 0.002344, 4.997499 ) 0.59547492 WF centre and spread 3 ( 1.835732, 1.042243, 4.999993 ) 0.59594960 WF centre and spread 4 ( 1.217127, 0.705682, 5.013609 ) 1.37621914 WF centre and spread 5 ( 0.012922, 1.397152, 4.981580 ) 3.70328172 Sum of centres and spreads ( 4.890066, 4.216043, 24.992788 ) 6.86629298 370 -0.197E-04 0.0985372708 6.8662929565 7.14 <-- CONV O_D= 0.0134191 O_OD= 1.3565573 O_TOT= 6.8662930 <-- SPRD Delta: O_D= 0.4192635E-05 O_OD= -0.2389289E-04 O_TOT= -0.1970025E-04 <-- DLTA ------------------------------------------------------------------------------ Cycle: 380 WF centre and spread 1 ( 0.619524, 1.068597, 5.000103 ) 0.59535128 WF centre and spread 2 ( 1.204769, 0.002333, 4.997496 ) 0.59545658 WF centre and spread 3 ( 1.835724, 1.042279, 4.999991 ) 0.59591163 WF centre and spread 4 ( 1.217143, 0.705672, 5.013580 ) 1.37571964 WF centre and spread 5 ( 0.012892, 1.397324, 4.981830 ) 3.70347511 Sum of centres and spreads ( 4.890052, 4.216204, 24.993000 ) 6.86591424 380 -0.954E-05 0.1196348105 6.8659142113 7.30 <-- CONV O_D= 0.0133125 O_OD= 1.3562852 O_TOT= 6.8659142 <-- SPRD Delta: O_D= -0.5921393E-05 O_OD= -0.3619146E-05 O_TOT= -0.9540539E-05 <-- DLTA ------------------------------------------------------------------------------ Cycle: 390 WF centre and spread 1 ( 0.619497, 1.068573, 5.000099 ) 0.59533502 WF centre and spread 2 ( 1.204804, 0.002322, 4.997493 ) 0.59543835 WF centre and spread 3 ( 1.835716, 1.042314, 4.999989 ) 0.59587441 WF centre and spread 4 ( 1.217159, 0.705661, 5.013550 ) 1.37522636 WF centre and spread 5 ( 0.012868, 1.397185, 4.982082 ) 3.70369281 Sum of centres and spreads ( 4.890043, 4.216054, 24.993213 ) 6.86556694 390 -0.302E-04 0.2057538874 6.8655669128 7.47 <-- CONV O_D= 0.0132314 O_OD= 1.3560190 O_TOT= 6.8655669 <-- SPRD Delta: O_D= -0.2884022E-04 O_OD= -0.1315543E-05 O_TOT= -0.3015576E-04 <-- DLTA ------------------------------------------------------------------------------ Cycle: 400 WF centre and spread 1 ( 0.619477, 1.068555, 5.000096 ) 0.59532295 WF centre and spread 2 ( 1.204829, 0.002313, 4.997491 ) 0.59542485 WF centre and spread 3 ( 1.835710, 1.042340, 4.999988 ) 0.59584717 WF centre and spread 4 ( 1.217170, 0.705653, 5.013530 ) 1.37486332 WF centre and spread 5 ( 0.012820, 1.397307, 4.982252 ) 3.70384675 Sum of centres and spreads ( 4.890007, 4.216168, 24.993356 ) 6.86530504 400 -0.107E-04 0.1048034884 6.8653050135 7.63 <-- CONV O_D= 0.0131635 O_OD= 1.3558249 O_TOT= 6.8653050 <-- SPRD Delta: O_D= 0.2608251E-05 O_OD= -0.1331434E-04 O_TOT= -0.1070609E-04 <-- DLTA ------------------------------------------------------------------------------ Writing checkpoint file xx.chk... done Cycle: 410 WF centre and spread 1 ( 0.619465, 1.068544, 5.000094 ) 0.59531568 WF centre and spread 2 ( 1.204845, 0.002308, 4.997489 ) 0.59541673 WF centre and spread 3 ( 1.835707, 1.042356, 4.999987 ) 0.59583094 WF centre and spread 4 ( 1.217177, 0.705649, 5.013517 ) 1.37464592 WF centre and spread 5 ( 0.012716, 1.397510, 4.982361 ) 3.70394223 Sum of centres and spreads ( 4.889910, 4.216367, 24.993449 ) 6.86515149 410 -0.141E-04 0.0834512512 6.8651514653 7.87 <-- CONV O_D= 0.0131259 O_OD= 1.3557090 O_TOT= 6.8651515 <-- SPRD Delta: O_D= 0.3988499E-05 O_OD= -0.1804696E-04 O_TOT= -0.1405846E-04 <-- DLTA ------------------------------------------------------------------------------ Cycle: 420 WF centre and spread 1 ( 0.619450, 1.068529, 5.000091 ) 0.59530619 WF centre and spread 2 ( 1.204865, 0.002302, 4.997488 ) 0.59540613 WF centre and spread 3 ( 1.835702, 1.042377, 4.999986 ) 0.59580991 WF centre and spread 4 ( 1.217186, 0.705643, 5.013502 ) 1.37436369 WF centre and spread 5 ( 0.012443, 1.397814, 4.982477 ) 3.70405533 Sum of centres and spreads ( 4.889646, 4.216665, 24.993544 ) 6.86494125 420 -0.625E-05 0.1027387092 6.8649412210 8.03 <-- CONV O_D= 0.0130646 O_OD= 1.3555601 O_TOT= 6.8649412 <-- SPRD Delta: O_D= -0.3286442E-05 O_OD= -0.2964509E-05 O_TOT= -0.6250951E-05 <-- DLTA ------------------------------------------------------------------------------ Cycle: 430 WF centre and spread 1 ( 0.619434, 1.068515, 5.000089 ) 0.59529680 WF centre and spread 2 ( 1.204886, 0.002295, 4.997486 ) 0.59539567 WF centre and spread 3 ( 1.835697, 1.042397, 4.999985 ) 0.59578930 WF centre and spread 4 ( 1.217194, 0.705637, 5.013486 ) 1.37408562 WF centre and spread 5 ( 0.012435, 1.397983, 4.982603 ) 3.70418944 Sum of centres and spreads ( 4.889646, 4.216828, 24.993649 ) 6.86475683 430 -0.438E-04 0.3183248940 6.8647568010 8.20 <-- CONV O_D= 0.0130265 O_OD= 1.3554138 O_TOT= 6.8647568 <-- SPRD Delta: O_D= -0.4166131E-04 O_OD= -0.2106441E-05 O_TOT= -0.4376775E-04 <-- DLTA ------------------------------------------------------------------------------ Cycle: 440 WF centre and spread 1 ( 0.619426, 1.068507, 5.000087 ) 0.59529176 WF centre and spread 2 ( 1.204897, 0.002292, 4.997485 ) 0.59539005 WF centre and spread 3 ( 1.835695, 1.042409, 4.999984 ) 0.59577831 WF centre and spread 4 ( 1.217199, 0.705634, 5.013478 ) 1.37393682 WF centre and spread 5 ( 0.012327, 1.397972, 4.982676 ) 3.70425306 Sum of centres and spreads ( 4.889543, 4.216814, 24.993710 ) 6.86465000 440 -0.118E-04 0.1032833652 6.8646499730 8.36 <-- CONV O_D= 0.0129979 O_OD= 1.3553355 O_TOT= 6.8646500 <-- SPRD Delta: O_D= 0.2994363E-05 O_OD= -0.1484405E-04 O_TOT= -0.1184969E-04 <-- DLTA ------------------------------------------------------------------------------ Cycle: 450 WF centre and spread 1 ( 0.619413, 1.068495, 5.000085 ) 0.59528398 WF centre and spread 2 ( 1.204913, 0.002287, 4.997484 ) 0.59538140 WF centre and spread 3 ( 1.835691, 1.042426, 4.999983 ) 0.59576145 WF centre and spread 4 ( 1.217206, 0.705629, 5.013464 ) 1.37370795 WF centre and spread 5 ( 0.012320, 1.398034, 4.982792 ) 3.70434372 Sum of centres and spreads ( 4.889543, 4.216870, 24.993808 ) 6.86447851 450 -0.494E-05 0.0985752101 6.8644784797 8.53 <-- CONV O_D= 0.0129467 O_OD= 1.3552152 O_TOT= 6.8644785 <-- SPRD Delta: O_D= -0.2256690E-05 O_OD= -0.2683388E-05 O_TOT= -0.4940078E-05 <-- DLTA ------------------------------------------------------------------------------ Cycle: 460 WF centre and spread 1 ( 0.619399, 1.068483, 5.000083 ) 0.59527580 WF centre and spread 2 ( 1.204931, 0.002281, 4.997482 ) 0.59537231 WF centre and spread 3 ( 1.835687, 1.042444, 4.999982 ) 0.59574386 WF centre and spread 4 ( 1.217214, 0.705624, 5.013448 ) 1.37346796 WF centre and spread 5 ( 0.012280, 1.397823, 4.982930 ) 3.70446002 Sum of centres and spreads ( 4.889511, 4.216654, 24.993925 ) 6.86431994 460 -0.147E-04 0.2375884594 6.8643199183 8.69 <-- CONV O_D= 0.0129142 O_OD= 1.3550892 O_TOT= 6.8643199 <-- SPRD Delta: O_D= -0.1401387E-04 O_OD= -0.6785825E-06 O_TOT= -0.1469245E-04 <-- DLTA ------------------------------------------------------------------------------ Cycle: 470 WF centre and spread 1 ( 0.619389, 1.068473, 5.000081 ) 0.59526922 WF centre and spread 2 ( 1.204945, 0.002276, 4.997481 ) 0.59536501 WF centre and spread 3 ( 1.835684, 1.042458, 4.999981 ) 0.59572983 WF centre and spread 4 ( 1.217220, 0.705620, 5.013437 ) 1.37327628 WF centre and spread 5 ( 0.012273, 1.397908, 4.983019 ) 3.70454502 Sum of centres and spreads ( 4.889510, 4.216735, 24.994000 ) 6.86418536 470 -0.109E-04 0.1034950955 6.8641853383 8.85 <-- CONV O_D= 0.0128792 O_OD= 1.3549896 O_TOT= 6.8641853 <-- SPRD Delta: O_D= 0.3117497E-05 O_OD= -0.1403182E-04 O_TOT= -0.1091432E-04 <-- DLTA ------------------------------------------------------------------------------ Cycle: 480 WF centre and spread 1 ( 0.619378, 1.068462, 5.000079 ) 0.59526260 WF centre and spread 2 ( 1.204960, 0.002272, 4.997480 ) 0.59535766 WF centre and spread 3 ( 1.835680, 1.042473, 4.999980 ) 0.59571577 WF centre and spread 4 ( 1.217226, 0.705616, 5.013427 ) 1.37308394 WF centre and spread 5 ( 0.012116, 1.398236, 4.983094 ) 3.70462313 Sum of centres and spreads ( 4.889360, 4.217059, 24.994061 ) 6.86404309 480 -0.485E-05 0.1002453449 6.8640430684 9.02 <-- CONV O_D= 0.0128361 O_OD= 1.3548904 O_TOT= 6.8640431 <-- SPRD Delta: O_D= -0.2412986E-05 O_OD= -0.2432193E-05 O_TOT= -0.4845178E-05 <-- DLTA ------------------------------------------------------------------------------ Cycle: 490 WF centre and spread 1 ( 0.619366, 1.068452, 5.000077 ) 0.59525562 WF centre and spread 2 ( 1.204975, 0.002267, 4.997479 ) 0.59534991 WF centre and spread 3 ( 1.835677, 1.042488, 4.999979 ) 0.59570104 WF centre and spread 4 ( 1.217233, 0.705611, 5.013416 ) 1.37288162 WF centre and spread 5 ( 0.012039, 1.398361, 4.983186 ) 3.70472396 Sum of centres and spreads ( 4.889290, 4.217180, 24.994137 ) 6.86391214 490 -0.283E-04 0.2884976590 6.8639121177 9.18 <-- CONV O_D= 0.0128094 O_OD= 1.3547862 O_TOT= 6.8639121 <-- SPRD Delta: O_D= -0.2693733E-04 O_OD= -0.1382748E-05 O_TOT= -0.2832008E-04 <-- DLTA ------------------------------------------------------------------------------ Cycle: 500 WF centre and spread 1 ( 0.619359, 1.068445, 5.000076 ) 0.59525123 WF centre and spread 2 ( 1.204985, 0.002264, 4.997478 ) 0.59534505 WF centre and spread 3 ( 1.835674, 1.042498, 4.999978 ) 0.59569184 WF centre and spread 4 ( 1.217237, 0.705609, 5.013408 ) 1.37275501 WF centre and spread 5 ( 0.011995, 1.398404, 4.983248 ) 3.70478154 Sum of centres and spreads ( 4.889250, 4.217220, 24.994189 ) 6.86382468 500 -0.108E-04 0.0988868846 6.8638246503 9.35 <-- CONV O_D= 0.0127872 O_OD= 1.3547209 O_TOT= 6.8638247 <-- SPRD Delta: O_D= 0.2744691E-05 O_OD= -0.1357330E-04 O_TOT= -0.1082861E-04 <-- DLTA ------------------------------------------------------------------------------ Writing checkpoint file xx.chk... done Final State WF centre and spread 1 ( 0.619359, 1.068445, 5.000076 ) 0.59525123 WF centre and spread 2 ( 1.204985, 0.002264, 4.997478 ) 0.59534505 WF centre and spread 3 ( 1.835674, 1.042498, 4.999978 ) 0.59569184 WF centre and spread 4 ( 1.217237, 0.705609, 5.013408 ) 1.37275501 WF centre and spread 5 ( 0.011995, 1.398404, 4.983248 ) 3.70478154 Sum of centres and spreads ( 4.889250, 4.217220, 24.994189 ) 6.86382468 Spreads (Ang^2) Omega I = 5.496316543 ================ Omega D = 0.012787179 Omega OD = 1.354720929 Final Spread (Ang^2) Omega Total = 6.863824650 ------------------------------------------------------------------------------ Time for wannierise 8.443 (sec) Writing checkpoint file xx.chk... done *---------------------------------------------------------------------------* | PLOTTING | *---------------------------------------------------------------------------* Calculating interpolated band-structure Time to calculate interpolated band structure 0.022 (sec) Time for plotting 0.031 (sec) Total Execution Time 9.434 (sec) *===========================================================================* | TIMING INFORMATION | *===========================================================================* | Tag Ncalls Time (s)| |---------------------------------------------------------------------------| |kmesh: get : 1 0.304| |overlap: read : 1 0.128| |dis: main : 1 0.401| |wann: main : 1 8.443| |plot: main : 1 0.031| *---------------------------------------------------------------------------* All done: wannier90 exiting