mirror of https://gitlab.com/QEF/q-e.git
445 lines
28 KiB
Plaintext
445 lines
28 KiB
Plaintext
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+---------------------------------------------------+
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| WANNIER90 |
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+---------------------------------------------------+
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| Welcome to the Maximally-Localized |
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| Generalized Wannier Functions code |
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| http://www.wannier.org |
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| Authors: |
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| Arash A. Mostofi (MIT) |
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| Jonathan R. Yates (LBNL and UC Berkeley) |
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| Please cite |
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| [ref] A. A. Mostofi, J. R. Yates, |
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| N. Marzari, I. Souza and D. Vanderbilt, |
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| http://www.wannier.org/ |
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| in any publications arising from the use of |
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| this code. |
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| Wannier90 is based on routines written by |
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| Nicola Marzari, Ivo Souza and David Vanderbilt. |
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| For the method please cite |
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| [ref] "Maximally Localized Generalised Wannier |
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| Functions for Composite Energy Bands" |
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| N. Marzari and D. Vanderbilt |
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| Phys. Rev. B 56 12847 (1997) |
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| [ref] "Maximally Localized Wannier Functions |
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| for Entangled Energy Bands" |
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| I. Souza, N. Marzari and D. Vanderbilt |
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| Phys. Rev. B 65 035109 (2001) |
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| Copyright (c) 1997-2006 J. Yates, A. Mostofi, |
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| N. Marzari, I. Souza, D. Vanderbilt |
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| Release: 1.0.1 17th May 2006 |
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| This program is free software; you can |
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| redistribute it and/or modify it under the terms |
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| of the GNU General Public License as published by |
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| the Free Software Foundation; either version 2 of |
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| the License, or (at your option) any later version|
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| This program is distributed in the hope that it |
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| will be useful, but WITHOUT ANY WARRANTY; without |
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| even the implied warranty of MERCHANTABILITY or |
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| FITNESS FOR A PARTICULAR PURPOSE. See the GNU |
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| General Public License for more details. |
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| You should have received a copy of the GNU General|
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| Public License along with this program; if not, |
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| write to the Free Software Foundation, Inc., |
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| 675 Mass Ave, Cambridge, MA 02139, USA. |
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+---------------------------------------------------+
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| Execution started on 9Oct2006 at 15:37:14 |
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+---------------------------------------------------+
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------
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SYSTEM
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------
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Lattice Vectors (Ang)
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a_1 -1.613990 0.000000 1.613990
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a_2 0.000000 1.613990 1.613990
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a_3 -1.613990 1.613990 0.000000
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Unit Cell Volume: 8.40878 (Ang^3)
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Reciprocal-Space Vectors (Ang^-1)
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b_1 -1.946475 -1.946475 1.946475
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b_2 1.946475 1.946475 1.946475
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b_3 -1.946475 1.946475 -1.946475
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*----------------------------------------------------------------------------*
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| Site Fractional Coordinate Cartesian Coordinate (Ang) |
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+----------------------------------------------------------------------------+
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| C 1 -0.12500 -0.12500 -0.12500 | 0.40350 -0.40350 -0.40350 |
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| C 2 0.12500 0.12500 0.12500 | -0.40350 0.40350 0.40350 |
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*----------------------------------------------------------------------------*
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------------
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K-POINT GRID
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------------
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Grid size = 4 x 4 x 4 Total points = 64
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*---------------------------------- MAIN ------------------------------------*
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| Number of Wannier Functions : 4 |
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| Number of input Bloch states : 4 |
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| Output verbosity (1=low, 5=high) : 1 |
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| Length Unit : Ang |
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| Post-processing setup (write *.nnkp) : F |
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*----------------------------------------------------------------------------*
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*------------------------------- WANNIERISE ---------------------------------*
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| Total number of iterations : 20 |
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| Number of CG steps before reset : 5 |
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| Trial step length for line search : 2.000 |
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| Iterations between writing output : 1 |
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| Iterations between backing up to disk : 100 |
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| Write r^2_nm to file : F |
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| Use guiding centre to control phases : F |
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*----------------------------------------------------------------------------*
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Time to read parameters 0.004 (sec)
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*---------------------------------- K-MESH ----------------------------------*
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+----------------------------------------------------------------------------+
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| Distance to Nearest-Neighbour Shells |
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| ------------------------------------ |
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| Shell Distance (Ang^-1) Multiplicity |
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| ----- ----------------- ------------ |
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| 1 0.842849 8 |
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| 2 0.973238 6 |
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| 3 1.376366 12 |
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| 4 1.613932 24 |
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| 5 1.685697 8 |
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| 6 1.946475 6 |
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| 7 2.121122 24 |
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| 8 2.176226 24 |
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| 9 2.383936 24 |
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| 10 2.528546 32 |
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| 11 2.752732 12 |
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| 12 2.878876 48 |
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+----------------------------------------------------------------------------+
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| The b-vectors are chosen automatically |
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| The following shells are used: 1 |
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+----------------------------------------------------------------------------+
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| Shell # Nearest-Neighbours |
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| ----- -------------------- |
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| 1 8 |
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+----------------------------------------------------------------------------+
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| Completeness relation is fully satisfied [Eq. (B1), PRB 56, 12847 (1997)] |
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+----------------------------------------------------------------------------+
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| b_k Vectors (Ang^-1) and Weights (Ang^2) |
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| ---------------------------------------- |
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| No. b_k(x) b_k(y) b_k(z) w_b |
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| --- -------------------------------- -------- |
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| 1 0.486619 0.486619 0.486619 0.527876 |
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| 2 -0.486619 -0.486619 0.486619 0.527876 |
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| 3 -0.486619 0.486619 -0.486619 0.527876 |
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| 4 -0.486619 0.486619 0.486619 0.527876 |
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| 5 0.486619 -0.486619 0.486619 0.527876 |
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| 6 -0.486619 -0.486619 -0.486619 0.527876 |
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| 7 0.486619 0.486619 -0.486619 0.527876 |
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| 8 0.486619 -0.486619 -0.486619 0.527876 |
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+----------------------------------------------------------------------------+
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| b_k Directions (Ang^-1) |
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| ----------------------- |
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| No. x y z |
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| --- -------------------------------- |
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| 1 0.486619 0.486619 0.486619 |
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| 2 -0.486619 -0.486619 0.486619 |
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| 3 -0.486619 0.486619 -0.486619 |
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| 4 -0.486619 0.486619 0.486619 |
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+----------------------------------------------------------------------------+
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Starting a new Wannier90 calculation ...
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Time to get kmesh 0.048 (sec)
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Reading overlaps from diamond.sa.mmn : Created on 9Oct2006 at 15:37:12
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Reading projections from diamond.sa.amn : Created on 9Oct2006 at 15:37:10
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Time to read overlaps 0.012 (sec)
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Writing checkpoint file diamond.sa.chk... done
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*------------------------------- WANNIERISE ---------------------------------*
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+--------------------------------------------------------------------+<-- CONV
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| Iter Delta Spread RMS Gradient Spread (Ang^2) Time |<-- CONV
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+--------------------------------------------------------------------+<-- CONV
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------------------------------------------------------------------------------
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Initial State
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WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58061390
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WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58061390
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WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58061390
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WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58061390
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Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32245560
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0 0.232E+01 0.0000000000 2.3224556019 0.07 <-- CONV
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O_D= 0.0000000 O_OD= 0.3678346 O_TOT= 2.3224556 <-- SPRD
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------------------------------------------------------------------------------
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Cycle: 1
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WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58023486
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WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58023486
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WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58023486
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WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58023486
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Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32093943
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1 -0.152E-02 0.0234565935 2.3209394335 0.07 <-- CONV
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O_D= 0.0000000 O_OD= 0.3663184 O_TOT= 2.3209394 <-- SPRD
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Delta: O_D= -0.2661842E-23 O_OD= -0.1516168E-02 O_TOT= -0.1516168E-02 <-- DLTA
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------------------------------------------------------------------------------
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Cycle: 2
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WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022673
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WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022673
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WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022673
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WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022673
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Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090693
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2 -0.325E-04 0.0039154226 2.3209069320 0.08 <-- CONV
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O_D= 0.0000000 O_OD= 0.3662859 O_TOT= 2.3209069 <-- SPRD
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Delta: O_D= -0.2285730E-23 O_OD= -0.3250145E-04 O_TOT= -0.3250145E-04 <-- DLTA
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------------------------------------------------------------------------------
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Cycle: 3
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WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658
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WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658
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WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658
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WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658
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Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632
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3 -0.614E-06 0.0005711221 2.3209063179 0.09 <-- CONV
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O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD
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Delta: O_D= -0.1071897E-23 O_OD= -0.6141199E-06 O_TOT= -0.6141199E-06 <-- DLTA
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------------------------------------------------------------------------------
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Cycle: 4
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WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658
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WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658
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WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658
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WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658
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Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632
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4 -0.792E-10 0.0000061002 2.3209063178 0.09 <-- CONV
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O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD
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Delta: O_D= 0.1638306E-24 O_OD= -0.7916606E-10 O_TOT= -0.7916601E-10 <-- DLTA
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------------------------------------------------------------------------------
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Cycle: 5
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WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658
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WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658
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WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658
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WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658
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Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632
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5 0.000E+00 0.0000004301 2.3209063178 0.10 <-- CONV
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O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD
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Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA
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------------------------------------------------------------------------------
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Cycle: 6
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WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658
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WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658
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WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658
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WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658
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Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632
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6 0.000E+00 0.0000004196 2.3209063178 0.10 <-- CONV
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O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD
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Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA
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------------------------------------------------------------------------------
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Cycle: 7
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WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658
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WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658
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WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658
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WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658
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Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632
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7 -0.342E-13 0.0000003999 2.3209063178 0.11 <-- CONV
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O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD
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Delta: O_D= -0.2269263E-24 O_OD= -0.3413936E-13 O_TOT= -0.3419487E-13 <-- DLTA
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------------------------------------------------------------------------------
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Cycle: 8
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WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658
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WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658
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WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658
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WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658
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Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632
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8 0.000E+00 0.0000003815 2.3209063178 0.11 <-- CONV
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O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD
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Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA
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------------------------------------------------------------------------------
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Cycle: 9
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WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658
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WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658
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WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658
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WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658
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Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632
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9 -0.236E-12 0.0000003644 2.3209063178 0.12 <-- CONV
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O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD
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Delta: O_D= -0.5124537E-24 O_OD= -0.2364775E-12 O_TOT= -0.2362555E-12 <-- DLTA
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------------------------------------------------------------------------------
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Cycle: 10
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WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658
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WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658
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WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658
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WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658
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Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632
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10 0.000E+00 0.0000002034 2.3209063178 0.12 <-- CONV
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O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD
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Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA
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------------------------------------------------------------------------------
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Cycle: 11
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WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658
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WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658
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WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658
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WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658
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Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632
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11 -0.333E-13 0.0000001918 2.3209063178 0.13 <-- CONV
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O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD
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Delta: O_D= 0.1278015E-25 O_OD= -0.3336220E-13 O_TOT= -0.3330669E-13 <-- DLTA
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------------------------------------------------------------------------------
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Cycle: 12
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WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658
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WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658
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WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658
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WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658
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Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632
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12 -0.173E-13 0.0000001556 2.3209063178 0.14 <-- CONV
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O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD
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Delta: O_D= -0.1414977E-25 O_OD= -0.1759703E-13 O_TOT= -0.1731948E-13 <-- DLTA
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------------------------------------------------------------------------------
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Cycle: 13
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WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658
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WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658
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WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658
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WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658
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Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632
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13 0.000E+00 0.0000001314 2.3209063178 0.14 <-- CONV
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O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD
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Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA
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------------------------------------------------------------------------------
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Cycle: 14
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WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658
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WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658
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WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658
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WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658
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Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632
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14 0.000E+00 0.0000001286 2.3209063178 0.14 <-- CONV
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O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD
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Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA
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------------------------------------------------------------------------------
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Cycle: 15
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WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658
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WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658
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WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658
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WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658
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Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632
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15 0.000E+00 0.0000001233 2.3209063178 0.15 <-- CONV
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O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD
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Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA
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------------------------------------------------------------------------------
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Cycle: 16
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WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658
|
|
WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658
|
|
WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658
|
|
WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658
|
|
Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632
|
|
|
|
16 -0.235E-13 0.0000001158 2.3209063178 0.16 <-- CONV
|
|
O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD
|
|
Delta: O_D= -0.2696537E-25 O_OD= -0.2353673E-13 O_TOT= -0.2353673E-13 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 17
|
|
WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658
|
|
WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658
|
|
WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658
|
|
WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658
|
|
Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632
|
|
|
|
17 -0.311E-14 0.0000000702 2.3209063178 0.16 <-- CONV
|
|
O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD
|
|
Delta: O_D= 0.4067529E-26 O_OD= -0.3108624E-14 O_TOT= -0.3108624E-14 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 18
|
|
WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658
|
|
WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658
|
|
WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658
|
|
WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658
|
|
Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632
|
|
|
|
18 0.133E-14 0.0000000623 2.3209063178 0.17 <-- CONV
|
|
O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD
|
|
Delta: O_D= 0.8779410E-27 O_OD= 0.1276756E-14 O_TOT= 0.1332268E-14 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 19
|
|
WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658
|
|
WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658
|
|
WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658
|
|
WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658
|
|
Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632
|
|
|
|
19 0.000E+00 0.0000000574 2.3209063178 0.17 <-- CONV
|
|
O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD
|
|
Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Cycle: 20
|
|
WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658
|
|
WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658
|
|
WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658
|
|
WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658
|
|
Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632
|
|
|
|
20 0.000E+00 0.0000000562 2.3209063178 0.18 <-- CONV
|
|
O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD
|
|
Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA
|
|
------------------------------------------------------------------------------
|
|
Final State
|
|
WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658
|
|
WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658
|
|
WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658
|
|
WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658
|
|
Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632
|
|
|
|
Spreads (Ang^2) Omega I = 1.954621046
|
|
================ Omega D = 0.000000000
|
|
Omega OD = 0.366285272
|
|
Final Spread (Ang^2) Omega Total = 2.320906318
|
|
------------------------------------------------------------------------------
|
|
Time for wannierise 0.112 (sec)
|
|
|
|
Writing checkpoint file diamond.sa.chk... done
|
|
|
|
Total Execution Time 0.176 (sec)
|
|
|
|
*===========================================================================*
|
|
| TIMING INFORMATION |
|
|
*===========================================================================*
|
|
| Tag Ncalls Time (s)|
|
|
|---------------------------------------------------------------------------|
|
|
|kmesh: get : 1 0.048|
|
|
|overlap: read : 1 0.012|
|
|
|wann: main : 1 0.112|
|
|
*---------------------------------------------------------------------------*
|
|
|
|
All done: wannier90 exiting
|