From huanghq at phys.tsinghua.edu.cn Mon Jul 2 10:51:43 2012 From: huanghq at phys.tsinghua.edu.cn (Hua-Qing Huang) Date: Mon, 2 Jul 2012 16:51:43 +0800 Subject: [Wannier] problem about pw2wannier90.x In-Reply-To: References: Message-ID: <20120702085146.M64340@phys.tsinghua.edu.cn> Dear all, Recently?I have got a problem when calculating MLWF. There is a error in the output of pw2annier90.x. The calculation were done as following: 1)pw.x < scf.in >scf.out 2)pw.x < nscf.in >nscf.out 3)wannier90.x -pp Alpha 4)pw2wannier90.x Alpha.pw2wan >Alpha.pw2wan.out 5)wannier90.x Alpha The scf and nscf calculation are finished correctly, but there are some wrong in Alpha.pw2wan.out. I have check the kpoint list in the nscf.in and Alpha.win according to (http://www.democritos.it/pipermail/wannier/2012- June/000535.html), but still can't solve the problem. -- Huaqing Huang Ph.D. candidate Group of Condensed Matter Theory Department of Physics Tsinghua University Beijing, 100084 P.R.CHINA Tel: 86-10-62772784 -------------- next part -------------- A non-text attachment was scrubbed... Name: Alpha.wout Type: application/octet-stream Size: 20092 bytes Desc: not available URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: Alpha.win Type: application/octet-stream Size: 6694 bytes Desc: not available URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: Alpha.pw2wan Type: application/octet-stream Size: 157 bytes Desc: not available URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: nscf.in Type: application/octet-stream Size: 2806 bytes Desc: not available URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: Alpha.pw2wan.out Type: application/octet-stream Size: 2175 bytes Desc: not available URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: nscf.out Type: application/octet-stream Size: 41737 bytes Desc: not available URL: From giovanni.pizzi at epfl.ch Mon Jul 2 14:25:54 2012 From: giovanni.pizzi at epfl.ch (Giovanni Pizzi) Date: Mon, 02 Jul 2012 14:25:54 +0200 Subject: [Wannier] problem about pw2wannier90.x In-Reply-To: <20120702085146.M64340@phys.tsinghua.edu.cn> References: <20120702085146.M64340@phys.tsinghua.edu.cn> Message-ID: <4FF19352.9050703@epfl.ch> Dear Hua-Qing Huang, your nscf.in specifies 36 k points, but your nscf.out says at line 95: "number of k points= 138". Is it possible that you run another pw.x calculation between step 2 and 4, overwriting the quantum espresso scratch directory and the nscf.out file? Best, Giovanni Pizzi -- Giovanni Pizzi Post-doctoral Research Scientist EPFL STI IMX THEOS MXC 319 (B?timent MXC) Station 12 CH-1015 Lausanne (Switzerland) Phone: +41 21 69 31159 On 07/02/2012 10:51 AM, Hua-Qing Huang wrote: > Dear all, > Recently,I have got a problem when calculating MLWF. There is a error in > the output of pw2annier90.x. The calculation were done as following: > > 1)pw.x < scf.in >scf.out > 2)pw.x < nscf.in >nscf.out > 3)wannier90.x -pp Alpha > 4)pw2wannier90.x Alpha.pw2wan >Alpha.pw2wan.out > 5)wannier90.x Alpha > > The scf and nscf calculation are finished correctly, but there are some wrong > in Alpha.pw2wan.out. I have check the kpoint list in the nscf.in and Alpha.win > according to (http://www.democritos.it/pipermail/wannier/2012- > June/000535.html), but still can't solve the problem. > > > > -- > Huaqing Huang > Ph.D. candidate > Group of Condensed Matter Theory > Department of Physics > Tsinghua University > Beijing, 100084 > P.R.CHINA > Tel: 86-10-62772784 > > > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://www.democritos.it/mailman/listinfo/wannier -------------- next part -------------- An HTML attachment was scrubbed... URL: From huihh.tang at gmail.com Mon Jul 2 16:16:41 2012 From: huihh.tang at gmail.com (Hui Tang) Date: Mon, 2 Jul 2012 10:16:41 -0400 Subject: [Wannier] problem about pw2wannier90.x In-Reply-To: <23336212.7477.1341231971229.JavaMail.mobile-sync@vcvz15> References: <20120702085146.M64340@phys.tsinghua.edu.cn> <23336212.7477.1341231971229.JavaMail.mobile-sync@vcvz15> Message-ID: <-3493925137012917155@unknownmsgid> Another possibility is that in step 2 PWSCF automatically added extra kpoints due to symmetry consideration. Try to turn off the symmetry in the nscf input and rerun. Sent from my iPhone On Jul 2, 2012, at 8:26 AM, Giovanni Pizzi wrote: Dear Hua-Qing Huang, your nscf.in specifies 36 k points, but your nscf.out says at line 95: "number of k points= 138". Is it possible that you run another pw.x calculation between step 2 and 4, overwriting the quantum espresso scratch directory and the nscf.out file? Best, Giovanni Pizzi -- Giovanni Pizzi Post-doctoral Research Scientist EPFL STI IMX THEOS MXC 319 (B?timent MXC) Station 12 CH-1015 Lausanne (Switzerland) Phone: +41 21 69 31159 On 07/02/2012 10:51 AM, Hua-Qing Huang wrote: Dear all, Recently?I have got a problem when calculating MLWF. There is a error in the output of pw2annier90.x. The calculation were done as following: 1)pw.x < scf.in >scf.out 2)pw.x < nscf.in >nscf.out 3)wannier90.x -pp Alpha 4)pw2wannier90.x Alpha.pw2wan >Alpha.pw2wan.out 5)wannier90.x Alpha The scf and nscf calculation are finished correctly, but there are some wrong in Alpha.pw2wan.out. I have check the kpoint list in the nscf.in and Alpha.win according to (http://www.democritos.it/pipermail/wannier/2012- June/000535.html), but still can't solve the problem. -- Huaqing Huang Ph.D. candidate Group of Condensed Matter Theory Department of Physics Tsinghua University Beijing, 100084 P.R.CHINA Tel: 86-10-62772784 _______________________________________________ Wannier mailing listWannier at quantum-espresso.orghttp://www.democritos.it/mailman/listinfo/wannier _______________________________________________ Wannier mailing list Wannier at quantum-espresso.org http://www.democritos.it/mailman/listinfo/wannier -------------- next part -------------- An HTML attachment was scrubbed... URL: From pmoreira at ifi.unicamp.br Mon Jul 2 20:42:01 2012 From: pmoreira at ifi.unicamp.br (Pedro Augusto F. P. Moreira) Date: Mon, 02 Jul 2012 15:42:01 -0300 Subject: [Wannier] Polarization of isolated H20 (dipole moment) In-Reply-To: <4FEE18C6.5090906@ifi.unicamp.br> References: <4FEE18C6.5090906@ifi.unicamp.br> Message-ID: <4FF1EB79.8080507@ifi.unicamp.br> Dear all, I have not calculated correctly yet the spontaneous polarization of a water molecule as I mentioned in my last e-mail. Here, I gonna detail my calculation steps and put my inputs and main output and hope that someone could give any advice. As I said, I did two simulation: (1) as Cantele suggested: my h2o.scf input had tefield=.true. (it can be seen below); (2) And using th Wannier funciton centres which I calculated with following sequence of commands: 1) pw.x < h2o.scf >scf.out 2) pw.x < h2o.nscf >nscf.out 3) wannier90.x -pp h2o 4) pw2wannier90.x < h2o.pw2wan > pw2wan.out 5) wannier90.x h2o My inputs and main outputs are bellow. The polarization, using WFs, were calculated by the vectorial sum of ion positions times their atomic number less twice the WF centre sum. I repeated all calculations, using a "relax" command instead of "scf" command in step 1. The positions used on the following inputs (h2o.nscf, h2o.win and WF polarization calculations) were the relaxed atomic positions. The polarizations, which I found, are: Methods | Polarizations (Debye) (1) tefield | 1.8179 (2) WFs | 1.8966 using 'relax' command: (3) tefield | 1.7828 (4) WFs | 1.8544 Anyone knows why the polarization values are so discrepant. I note that the discrepancies are greater if the atoms are dislocated to the center of the cubic cell. With best regards, Pedro Moreira ##h2o.scf######################################## &control calculation='scf', ! it was substituted for 'nscf' and 'relax' in calculations with these names restart_mode='from_scratch', pseudo_dir='/home/pedro/Documentos/espresso-5.0/pseudo', outdir='/home/pedro/Documentos/espresso-5.0/exec1', prefix='h2o', tprnfor = .true., nstep = 500, forc_conv_thr = 1.9e-4, tefield=.true. dipfield=.true. / &system ibrav = 0, nat = 3, ntyp = 2, ecutwfc = 70.0, ecutrho = 700.0, edir=3 eamp=0.D0 eopreg=0.1 emaxpos=0.5 / &electrons electron_maxstep = 500, / &ions / ATOMIC_SPECIES H 1.00790 H.blyp-van_ak.UPF O 15.9994 O.blyp-van_ak.UPF ATOMIC_POSITIONS angstrom O 0.0 0.0 0.0 H 0.77 0.0 0.62 H -0.77 0.0 0.62 CELL_PARAMETERS angstrom 10.6 0.00 0.00 0.00 10.6 0.00 0.00 0.00 10.6 K_POINTS {gamma} ############################################## ##scf.out####################################### iteration # 6 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-07, avg # of iterations = 2.0 negative rho (up, down): 0.293E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.7152 Ry au, 1.8179 Debye Dipole field 0.0011 Ry au Potential amp. -0.0403 Ry Total length 18.0280 bohr total cpu time spent up to now is 134.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 39751 PWs) bands (ev): -24.8436 -12.5614 -9.1444 -7.1431 ! total energy = -34.42311963 Ry Harris-Foulkes estimate = -34.42315705 Ry estimated scf accuracy < 0.00000072 Ry ############################################## ##h2o.win###################################### num_wann = 4 num_iter = 100 begin atoms_cart O 0.0 0.0 0.0 H 0.77 0.0 0.62 H -0.77 0.0 0.62 end atoms_cart begin projections random end projections begin unit_cell_cart 10.6 0.00 0.00 0.00 10.6 0.00 0.00 0.00 10.6 end unit_cell_cart mp_grid : 1 1 1 gamma_only : true begin kpoints 0.0 0.0 0.0 end kpoints ############################################## ##h2o.pw2wan################################## &inputpp outdir = './' prefix = 'h2o' seedname = 'h2o' spin_component = 'none' write_mmn = .true. write_amn = .true. write_unk = .false. / ############################################## ##h2o.wout_scf################################## Writing checkpoint file h2o.chk... done Final State WF centre and spread 1 ( -0.000000, -0.257416, -0.127263 ) 0.53681556 WF centre and spread 2 ( -0.399319, 0.000000, 0.338531 ) 0.49244402 WF centre and spread 3 ( 0.399320, -0.000000, 0.338532 ) 0.49244441 WF centre and spread 4 ( 0.000000, 0.257415, -0.127263 ) 0.53681748 Sum of centres and spreads ( 0.000001, -0.000001, 0.422537 ) 2.05852147 Spreads (Ang^2) Omega I = 1.816167784 ================ Omega D = 0.000000000 Omega OD = 0.242353686 Final Spread (Ang^2) Omega Total = 2.058521470 ------------------------------------------------------------------------------ Time for wannierise 0.012 (sec) Writing checkpoint file h2o.chk... done ############################################## ##relax.out#################################### Computed dipole along edir(3) : Dipole 0.7014 Ry au, 1.7828 Debye Dipole field 0.0011 Ry au Potential amp. -0.0395 Ry Total length 18.0280 bohr total cpu time spent up to now is 688.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 39751 PWs) bands (ev): -24.9139 -12.7725 -9.0391 -7.1487 ! total energy = -34.42371576 Ry Harris-Foulkes estimate = -34.42371607 Ry estimated scf accuracy < 4.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -64.27367874 Ry hartree contribution = 33.58470996 Ry xc contribution = -8.36936347 Ry ewald contribution = 4.63384732 Ry electric field correction = 0.00076917 Ry convergence has been achieved in 4 iterations Forces acting on atoms (Ry/au): atom 1 type 2 force = -0.00001778 0.00000017 0.00004093 atom 2 type 1 force = -0.00002047 -0.00000010 -0.00001330 atom 3 type 1 force = 0.00003825 -0.00000007 -0.00002763 Total force = 0.000069 Total SCF correction = 0.000038 SCF correction compared to forces is large: reduce conv_thr to get better values bfgs converged in 6 scf cycles and 5 bfgs steps (criteria: energy < 0.10E-03, force < 0.19E-03) End of BFGS Geometry Optimization Final energy = -34.4237157619 Ry Begin final coordinates ATOMIC_POSITIONS (angstrom) O 0.000004575 -0.000000364 0.015670447 H 0.774640336 0.000000070 0.612163521 H -0.774644910 0.000000294 0.612166031 End final coordinates ################################################# ##h2o.wout_relax################################### Writing checkpoint file h2o.chk... done Final State WF centre and spread 1 ( 0.000004, -0.255729, -0.113705 ) 0.53766112 WF centre and spread 2 ( -0.400232, 0.000000, 0.346762 ) 0.48541250 WF centre and spread 3 ( 0.400236, -0.000000, 0.346762 ) 0.48540610 WF centre and spread 4 ( 0.000005, 0.255727, -0.113705 ) 0.53766277 Sum of centres and spreads ( 0.000013, -0.000002, 0.466114 ) 2.04614249 Spreads (Ang^2) Omega I = 1.801532201 ================ Omega D = 0.000000000 Omega OD = 0.244610290 Final Spread (Ang^2) Omega Total = 2.046142491 ------------------------------------------------------------------------------ ################################################## Em 29-06-2012 18:06, Pedro Augusto F. P. Moreira escreveu: > Dear all. > > I am trying to calculate the spontaneous electric polarization of a > single water molecule as a test. > I am using Quantum Espresso (pw.x and wannier90). I did by two > methods: (1) using tefield=.true. as suggested by Cantele > (http://www.democritos.it/pipermail/pw_forum/2009-March/011936.html) and > (2) by Wannier function centres (WF). > I run a set of simulations with different initial atomic positions. > The first simulation, I used the positions mentioned by Cantele and > found P = 1.82 D and P =1.84 D by method (1). By WF, P= 1.90 D and 1.92 > D. The first values are calculated with BLYP functional and the second > ones with PBE functional. > After that, I moved initially all atoms by a vector (1.0 0.0 0.0) > angstrom, relaxed the molecule and did again the calculations above. I > found for Cantele way: P = 1.78 D and 1.80 D. By WF, P = 6.33 D and 6.37 D. > My questions are: > > (a) I expected to find values closer to 1.87 D in all calculations, > but all they are diverging from this value by, at least, 2 %. Should I > really expect it ? > (b) Anyone knows what can be happening in WF calculations when I moved > the atoms? I know that if the atoms were moved beyond the unit cell, a > constant factor would be summed to polarization. But, I think that is > not my case because the dislocation vector was 1.0 A , while my cubic > cell has 10.6 A edges. > > With best regards, > > Pedro > -- Pedro Moreira IFGW - Unicamp - Brazil -------------- next part -------------- An HTML attachment was scrubbed... URL: From hushuanglin at gmail.com Tue Jul 3 11:03:18 2012 From: hushuanglin at gmail.com (Hu Shuanglin) Date: Tue, 3 Jul 2012 11:03:18 +0200 Subject: [Wannier] charge of wannier function In-Reply-To: References: Message-ID: Dear all, I have something to update. >From the plot.F90 file, we can see that the wannier function is gotten by unitary transfromation from the wave function read from UNK files. The UNK files are written by VASP. If I sum the charge density calculated from this wave function, it will neither give electron number of 1, nor equal to each other. UNK Function Num: 1 Number of Charge = 0.108717E+01 UNK Function Num: 2 Number of Charge = 0.109259E+01 UNK Function Num: 3 Number of Charge = 0.817972E+00 UNK Function Num: 4 Number of Charge = 0.776551E+00 UNK Function Num: 5 Number of Charge = 0.748194E+00 UNK Function Num: 6 Number of Charge = 0.748194E+00 UNK Function Num: 7 Number of Charge = 0.685133E+00 UNK Function Num: 8 Number of Charge = 0.685133E+00 It maybe says that the wave function from UNK files are already not normalized. Is it correct? If I normalized each wave function, and do the unitary transformation again, the electron number of each wannier function is still not the same, but the total number of electrons is now equal to 8. Wannier Function Num: 1 Number of Charge = 0.910610E+00 Wannier Function Num: 2 Number of Charge = 0.910610E+00 Wannier Function Num: 3 Number of Charge = 0.103225E+01 Wannier Function Num: 4 Number of Charge = 0.103214E+01 Wannier Function Num: 5 Number of Charge = 0.103209E+01 Wannier Function Num: 6 Number of Charge = 0.102505E+01 Wannier Function Num: 7 Number of Charge = 0.103220E+01 Wannier Function Num: 8 Number of Charge = 0.102505E+01 So is there anything wrong with my understanding and method? Can I use the renormalized wannier function to construct total charge density? Thank you! Best Regards, Shuanglin Hu On Fri, Jun 29, 2012 at 12:19 PM, Hu Shuanglin wrote: > Dear all, > > I am new to wannier90, and try to use wannier90 and vasp together. > I thought since wannier function is the unitary transfromation of > Bloch functions, > 1, each wannier centers here should correspond to one charge center, > and each could > be occupied by 2 electrons (without spin-polarization). > 2, from the occupied wannier functions, I can do summation to get the > overall charge > density that equal to vasp CHGCAR data. > Is this understanding correct? > > Then in order to test this, I added some lines like following in the > plot.F90 file: > > wann_rho(nxx,nyy,nzz,loop_w)= > wann_func(nxx,nyy,nzz,loop_w)*conjg(wann_func(nxx,nyy,nzz,loop_w) > wann_chg(nxx,nyy,nzz)= wann_chg(nxx,nyy,nzz)+wann_rho(nxx,nyy,nzz,loop_w) > sum_rho(loop_w)=sum_rho(loop_w)+wann_rho(nxx,nyy,nzz,loop_w) > > After the summation, the "electron number of each wannier function" is > printed out > sum_rho(loop_w)=sum_rho(loop_w)/(ngs*ngx*ngs*ngy*ngs*ngz) > > I am studying a insulator LiOH, in which there are 16 valence > electrons in one unit cell, > and vasp gave a default num_wann=8 in the .win file. The loop_w is > looped over all the 8 > occupied band in this model, and only Gamma point is used in k-space. > However, I get a number lower than 1 for one wannier band, and they do > not equal to each > other between wannier bands. > > Wannier Function Num: 1 Number of Charge = 0.843700E+00 > Wannier Function Num: 2 Number of Charge = 0.843700E+00 > Wannier Function Num: 3 Number of Charge = 0.833333E+00 > Wannier Function Num: 4 Number of Charge = 0.832989E+00 > Wannier Function Num: 5 Number of Charge = 0.832841E+00 > Wannier Function Num: 6 Number of Charge = 0.810597E+00 > Wannier Function Num: 7 Number of Charge = 0.833188E+00 > Wannier Function Num: 8 Number of Charge = 0.810594E+00 > > In this case, the total number of electrons will certainly not to be 8*2=16. > > Is there anything wring in my understanding or inplementation? Any > comments could be helpful. > Thank you! > > Best Regards, > Shuanglin Hu > -- > Department of Chemistry - the Angstrom Lab > Uppsala University > Box 538, SE 751-21 > Uppsala, Sweden From jonathan.yates at materials.ox.ac.uk Tue Jul 3 12:56:45 2012 From: jonathan.yates at materials.ox.ac.uk (Jonathan Yates) Date: Tue, 3 Jul 2012 10:56:45 +0000 Subject: [Wannier] charge of wannier function In-Reply-To: References: Message-ID: <83ECE5B6-4846-4468-B1F1-3976BEC626BE@materials.ox.ac.uk> On 3 Jul 2012, at 10:03, Hu Shuanglin wrote: > > It maybe says that the wave function from UNK files are already not > normalized. Is it > correct? > > > So is there anything wrong with my understanding and method? Can I use the > renormalized wannier function to construct total charge density? You are correct that the WF for the valence states should give the same charge density as the bloch states. But there can be a couple of tricky points when using ultrasofts or PAW. To plot the WF Wannier90 asks for the periodic parts of the bloch states (unk). For a normconserving pseudopotential code these are normalised and so the wannier functions that are plotted will give a charge of 1. For USPs or PAW some codes write only the soft wavefunction into the unk file (QE does this - I guess VASP does too). As this is not normalised the WF that you plot will not give unit charge. Renormalising a USP or PAW wavefunction in the way that you describe is not physical. To get a correctly normalised UNK file from a USP or PAW calculation would be a bit difficult (not impossible, just tedious coding). However, note that it makes no difference to any of the WF properties computed with Wannier90 - it only concerns making a realspace representation for plotting. Jonathan **Job Advert** Postdoc position in First Principles Simulation at Oxford University https://www.recruit.ox.ac.uk/pls/hrisliverecruit/erq_jobspec_version_4.display_form ************** -- Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, UK tel: +44 (0)1865 612797 http://users.ox.ac.uk/~oums0549/ From xijy09 at mails.tsinghua.edu.cn Thu Jul 5 09:02:55 2012 From: xijy09 at mails.tsinghua.edu.cn (=?gb2312?b?3sm9+tHv?=) Date: Thu, 5 Jul 2012 15:02:55 +0800 (CST) Subject: [Wannier] the MLWFs of graphene Message-ID: Dear all, I've just used the wannier90 code with the pwscf interface to calculate the electronic structure of graphene for practice.But I have some problems: I use 5 MLWFs for a primitive unit cell of graphene: pz orbitals on every atom and sp2 orbitals on 'every other' atom. But the final spread(Ang^2) is still large(about 6.86). The 5th band of graphene along Gamma-K-M-Gamma is unsatisfactory compared with pwscf calculation. The inputs: xx.scf,xx.nscf,xx.pw2wan and xx.win; The outputs:xx.wout and band.JPG are in the attachments. Thanke you! Best wishes Jinyang Xi -------------- next part -------------- A non-text attachment was scrubbed... Name: xx.nscf Type: application/octet-stream Size: 8074 bytes Desc: not available URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: xx.pw2wan Type: application/octet-stream Size: 77 bytes Desc: not available URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: xx.win Type: application/octet-stream Size: 6653 bytes Desc: not available URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: xx.wout Type: application/octet-stream Size: 65259 bytes Desc: not available URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: xx.scf Type: application/octet-stream Size: 998 bytes Desc: not available URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: band.JPG Type: image/jpeg Size: 46853 bytes Desc: not available URL: From giovanni.pizzi at epfl.ch Thu Jul 5 10:03:34 2012 From: giovanni.pizzi at epfl.ch (Giovanni Pizzi) Date: Thu, 05 Jul 2012 10:03:34 +0200 Subject: [Wannier] Polarization of isolated H20 (dipole moment) In-Reply-To: <4FF1EB79.8080507@ifi.unicamp.br> References: <4FEE18C6.5090906@ifi.unicamp.br> <4FF1EB79.8080507@ifi.unicamp.br> Message-ID: <4FF54A56.2080906@epfl.ch> Dear Pedro, one possible reason for discrepancy is due to the finite k-sampling of the Brillouin zone for the evaluation of the WFs. The derivatives in k space are approximated with finite differences, and the WFs become periodic; this can induce some error on the calculated WFs centers and spreads. In particular, for Gamma-only sampling, the periodicity is the same of the lattice. You can try to use a finer k mesh (2x2x2 or larger instead of gamma-only) and see if things improve (note that we expect that the bands are flat in k-space; this is only a way of reducing the error on the calculated WFs due to the finite k-sampling). There is also another detail to which you should pay attention: if the plane-wave calculation is converged with respect to the box size. Try to increase the cell size from 10.6 angstrom to larger values until the value of the dipole (calculated by QE) doesn't change significantly anymore. For small box sizes, in fact, you may have spurious effects due to the interaction of one water molecule with its periodic images. Hope it helps, Giovanni Pizzi On 07/02/2012 08:42 PM, Pedro Augusto F. P. Moreira wrote: > Dear all, > > I have not calculated correctly yet the spontaneous polarization of a > water molecule as I mentioned in my last e-mail. Here, I gonna detail > my calculation steps and put my inputs and main output and hope that > someone could give any advice. > As I said, I did two simulation: (1) as Cantele suggested: my h2o.scf > input had tefield=.true. (it can be seen below); (2) And using th > Wannier funciton centres which I calculated with following sequence of > commands: > > 1) pw.x < h2o.scf >scf.out > 2) pw.x < h2o.nscf >nscf.out > 3) wannier90.x -pp h2o > 4) pw2wannier90.x < h2o.pw2wan > pw2wan.out > 5) wannier90.x h2o > > My inputs and main outputs are bellow. The polarization, using WFs, > were calculated by the vectorial sum of ion positions times their > atomic number less twice the WF centre sum. > > I repeated all calculations, using a "relax" command instead of "scf" > command in step 1. The positions used on the following inputs > (h2o.nscf, h2o.win and WF polarization calculations) were the relaxed > atomic positions. > > The polarizations, which I found, are: > > Methods | Polarizations (Debye) > (1) tefield | 1.8179 > (2) WFs | 1.8966 > > using 'relax' command: > (3) tefield | 1.7828 > (4) WFs | 1.8544 > > Anyone knows why the polarization values are so discrepant. I note > that the discrepancies are greater if the atoms are dislocated to the > center of the cubic cell. > > With best regards, > > Pedro Moreira > > ##h2o.scf######################################## > &control > calculation='scf', ! it was substituted for 'nscf' > and 'relax' in calculations with these names > restart_mode='from_scratch', > pseudo_dir='/home/pedro/Documentos/espresso-5.0/pseudo', > outdir='/home/pedro/Documentos/espresso-5.0/exec1', > prefix='h2o', > tprnfor = .true., > nstep = 500, > forc_conv_thr = 1.9e-4, > tefield=.true. > dipfield=.true. > / > &system > ibrav = 0, > nat = 3, ntyp = 2, > ecutwfc = 70.0, ecutrho = 700.0, > edir=3 > eamp=0.D0 > eopreg=0.1 > emaxpos=0.5 > / > &electrons > electron_maxstep = 500, > / > &ions > / > ATOMIC_SPECIES > H 1.00790 H.blyp-van_ak.UPF > O 15.9994 O.blyp-van_ak.UPF > ATOMIC_POSITIONS angstrom > O 0.0 0.0 0.0 > H 0.77 0.0 0.62 > H -0.77 0.0 0.62 > CELL_PARAMETERS angstrom > 10.6 0.00 0.00 > 0.00 10.6 0.00 > 0.00 0.00 10.6 > K_POINTS {gamma} > ############################################## > ##scf.out####################################### > iteration # 6 ecut= 70.00 Ry beta=0.70 > Davidson diagonalization with overlap > ethr = 4.01E-07, avg # of iterations = 2.0 > > negative rho (up, down): 0.293E-02 0.000E+00 > > Adding external electric field > > Computed dipole along edir(3) : > Dipole 0.7152 Ry au, 1.8179 Debye > Dipole field 0.0011 Ry au > > Potential amp. -0.0403 Ry > Total length 18.0280 bohr > > > total cpu time spent up to now is 134.0 secs > > End of self-consistent calculation > > k = 0.0000 0.0000 0.0000 ( 39751 PWs) bands (ev): > > -24.8436 -12.5614 -9.1444 -7.1431 > > ! total energy = -34.42311963 Ry > Harris-Foulkes estimate = -34.42315705 Ry > estimated scf accuracy < 0.00000072 Ry > ############################################## > ##h2o.win###################################### > num_wann = 4 > num_iter = 100 > > begin atoms_cart > O 0.0 0.0 0.0 > H 0.77 0.0 0.62 > H -0.77 0.0 0.62 > end atoms_cart > > begin projections > random > end projections > > begin unit_cell_cart > 10.6 0.00 0.00 > 0.00 10.6 0.00 > 0.00 0.00 10.6 > end unit_cell_cart > > mp_grid : 1 1 1 > gamma_only : true > > begin kpoints > 0.0 0.0 0.0 > end kpoints > ############################################## > ##h2o.pw2wan################################## > &inputpp > outdir = './' > prefix = 'h2o' > seedname = 'h2o' > spin_component = 'none' > write_mmn = .true. > write_amn = .true. > write_unk = .false. > / > ############################################## > ##h2o.wout_scf################################## > Writing checkpoint file h2o.chk... done > > Final State > WF centre and spread 1 ( -0.000000, -0.257416, -0.127263 ) > 0.53681556 > WF centre and spread 2 ( -0.399319, 0.000000, 0.338531 ) > 0.49244402 > WF centre and spread 3 ( 0.399320, -0.000000, 0.338532 ) > 0.49244441 > WF centre and spread 4 ( 0.000000, 0.257415, -0.127263 ) > 0.53681748 > Sum of centres and spreads ( 0.000001, -0.000001, 0.422537 ) > 2.05852147 > > Spreads (Ang^2) Omega I = 1.816167784 > ================ Omega D = 0.000000000 > Omega OD = 0.242353686 > Final Spread (Ang^2) Omega Total = 2.058521470 > ------------------------------------------------------------------------------ > Time for wannierise 0.012 (sec) > > Writing checkpoint file h2o.chk... done > ############################################## > ##relax.out#################################### > Computed dipole along edir(3) : > Dipole 0.7014 Ry au, 1.7828 Debye > Dipole field 0.0011 Ry au > > Potential amp. -0.0395 Ry > Total length 18.0280 bohr > > > total cpu time spent up to now is 688.6 secs > > End of self-consistent calculation > > k = 0.0000 0.0000 0.0000 ( 39751 PWs) bands (ev): > > -24.9139 -12.7725 -9.0391 -7.1487 > > ! total energy = -34.42371576 Ry > Harris-Foulkes estimate = -34.42371607 Ry > estimated scf accuracy < 4.4E-10 Ry > > The total energy is the sum of the following terms: > > one-electron contribution = -64.27367874 Ry > hartree contribution = 33.58470996 Ry > xc contribution = -8.36936347 Ry > ewald contribution = 4.63384732 Ry > electric field correction = 0.00076917 Ry > > convergence has been achieved in 4 iterations > > Forces acting on atoms (Ry/au): > > atom 1 type 2 force = -0.00001778 0.00000017 0.00004093 > atom 2 type 1 force = -0.00002047 -0.00000010 -0.00001330 > atom 3 type 1 force = 0.00003825 -0.00000007 -0.00002763 > > Total force = 0.000069 Total SCF correction = 0.000038 > SCF correction compared to forces is large: reduce conv_thr to > get better values > > bfgs converged in 6 scf cycles and 5 bfgs steps > (criteria: energy < 0.10E-03, force < 0.19E-03) > > End of BFGS Geometry Optimization > > Final energy = -34.4237157619 Ry > Begin final coordinates > > ATOMIC_POSITIONS (angstrom) > O 0.000004575 -0.000000364 0.015670447 > H 0.774640336 0.000000070 0.612163521 > H -0.774644910 0.000000294 0.612166031 > End final coordinates > ################################################# > ##h2o.wout_relax################################### > Writing checkpoint file h2o.chk... done > > Final State > WF centre and spread 1 ( 0.000004, -0.255729, -0.113705 ) > 0.53766112 > WF centre and spread 2 ( -0.400232, 0.000000, 0.346762 ) > 0.48541250 > WF centre and spread 3 ( 0.400236, -0.000000, 0.346762 ) > 0.48540610 > WF centre and spread 4 ( 0.000005, 0.255727, -0.113705 ) > 0.53766277 > Sum of centres and spreads ( 0.000013, -0.000002, 0.466114 ) > 2.04614249 > > Spreads (Ang^2) Omega I = 1.801532201 > ================ Omega D = 0.000000000 > Omega OD = 0.244610290 > Final Spread (Ang^2) Omega Total = 2.046142491 > ------------------------------------------------------------------------------ > ################################################## > > Em 29-06-2012 18:06, Pedro Augusto F. P. Moreira escreveu: >> Dear all. >> >> I am trying to calculate the spontaneous electric polarization of a >> single water molecule as a test. >> I am using Quantum Espresso (pw.x and wannier90). I did by two >> methods: (1) using tefield=.true. as suggested by Cantele >> (http://www.democritos.it/pipermail/pw_forum/2009-March/011936.html) and >> (2) by Wannier function centres (WF). >> I run a set of simulations with different initial atomic positions. >> The first simulation, I used the positions mentioned by Cantele and >> found P = 1.82 D and P =1.84 D by method (1). By WF, P= 1.90 D and 1.92 >> D. The first values are calculated with BLYP functional and the second >> ones with PBE functional. >> After that, I moved initially all atoms by a vector (1.0 0.0 0.0) >> angstrom, relaxed the molecule and did again the calculations above. I >> found for Cantele way: P = 1.78 D and 1.80 D. By WF, P = 6.33 D and 6.37 D. >> My questions are: >> >> (a) I expected to find values closer to 1.87 D in all calculations, >> but all they are diverging from this value by, at least, 2 %. Should I >> really expect it ? >> (b) Anyone knows what can be happening in WF calculations when I moved >> the atoms? I know that if the atoms were moved beyond the unit cell, a >> constant factor would be summed to polarization. But, I think that is >> not my case because the dislocation vector was 1.0 A , while my cubic >> cell has 10.6 A edges. >> >> With best regards, >> >> Pedro >> > > -- > Pedro Moreira > > IFGW - Unicamp - Brazil > > > > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://www.democritos.it/mailman/listinfo/wannier -- Giovanni Pizzi Post-doctoral Research Scientist EPFL STI IMX THEOS MXC 319 (B?timent MXC) Station 12 CH-1015 Lausanne (Switzerland) Phone: +41 21 69 31159 -------------- next part -------------- An HTML attachment was scrubbed... URL: From giovanni.pizzi at epfl.ch Thu Jul 5 10:11:00 2012 From: giovanni.pizzi at epfl.ch (Giovanni Pizzi) Date: Thu, 05 Jul 2012 10:11:00 +0200 Subject: [Wannier] the MLWFs of graphene In-Reply-To: References: Message-ID: <4FF54C14.6080006@epfl.ch> Dear Janyang Xi, what do you mean with 'The 5th band of graphene along Gamma-K-M-Gamma is unsatisfactory compared with pwscf calculation'? In your calculation, you set the frozen window to 3eV; you cannot thus expect that the bands at higher energy resemble the ab-initio calculated ones. Note also that for most purposes, one is only interested at what happens near the Fermi energy. So as far as the bands near the Fermi energy (and possibly a few eV above it) are correctly reproduced, the results shouldn't be affected. If instead the bands are not correctly reproduced below 3eV, it is possible that you didn't reach convergence yet, or that you found a local minimum for the spread instead of the global minimum. Best, Giovanni Pizzi On 07/05/2012 09:02 AM, ??? wrote: > Dear all, > I've just used the wannier90 code with the pwscf interface to calculate the electronic structure of graphene for practice.But I have some problems: > I use 5 MLWFs for a primitive unit cell of graphene: pz orbitals on every atom and sp2 orbitals on 'every other' atom. But the final spread(Ang^2) is still large(about 6.86). The 5th band of graphene along Gamma-K-M-Gamma is unsatisfactory compared with pwscf calculation. > The inputs: xx.scf,xx.nscf,xx.pw2wan and xx.win; The outputs:xx.wout and band.JPG are in the attachments. > Thanke you! > Best wishes > > Jinyang Xi > > > > > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://www.democritos.it/mailman/listinfo/wannier -- Giovanni Pizzi Post-doctoral Research Scientist EPFL STI IMX THEOS MXC 319 (B?timent MXC) Station 12 CH-1015 Lausanne (Switzerland) Phone: +41 21 69 31159 -------------- next part -------------- An HTML attachment was scrubbed... URL: From huanghq at phys.tsinghua.edu.cn Thu Jul 5 11:13:15 2012 From: huanghq at phys.tsinghua.edu.cn (Hua-Qing Huang) Date: Thu, 5 Jul 2012 17:13:15 +0800 Subject: [Wannier] Wannier Digest, Vol 56, Issue 4 In-Reply-To: References: Message-ID: <20120705090912.M69727@phys.tsinghua.edu.cn> Dear Jinyang Xi I think you should set your energy windows properly. Besides, I strongly recommend you read several papers about MLWF, especially PRB 65, 035109 and PRB 56, 12847 best wishes! Huaqing Huang On Thu, 05 Jul 2012 09:03:14 +0200, wannier-request wrote > Send Wannier mailing list submissions to > wannier at quantum-espresso.org > > To subscribe or unsubscribe via the World Wide Web, visit > http://www.democritos.it/mailman/listinfo/wannier > or, via email, send a message with subject or body 'help' to > wannier-request at quantum-espresso.org > > You can reach the person managing the list at > wannier-owner at quantum-espresso.org > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Wannier digest..." -- Huaqing Huang Ph.D. candidate Group of Condensed Matter Theory Department of Physics Tsinghua University Beijing, 100084 P.R.CHINA Tel: 86-10-62772784 From jonathan.yates at materials.ox.ac.uk Thu Jul 5 12:23:02 2012 From: jonathan.yates at materials.ox.ac.uk (Jonathan Yates) Date: Thu, 5 Jul 2012 10:23:02 +0000 Subject: [Wannier] the MLWFs of graphene In-Reply-To: <4FF54C14.6080006@epfl.ch> References: <4FF54C14.6080006@epfl.ch> Message-ID: <0C816E10-C8EE-4F1C-B947-82DC8305839C@materials.ox.ac.uk> Dear Janyang Xi, Giovanni is perfectly correct about bands outside the frozen window not necessarily being well reproduced. However, graphene/graphite is an interesting case - and if you set the windows correctly the 5 MLWF will pick out the sigma and pi bands exactly. See Section II.I.2 of http://arxiv.org/abs/1112.5411 And also the wannier90 tutorial. My guess is that you need to increase the outer window so that it includes the 8th band at gamma (the reason should be clear from a band structure plot) - maybe 12-13 eV? The pre-print listed above gives a detailed explanation of the two windows, 'outer' and 'frozen', used in the disentanglement procedure. Yours Jonathan On 5 Jul 2012, at 09:11, Giovanni Pizzi wrote: > Dear Janyang Xi, > what do you mean with 'The 5th band of graphene along Gamma-K-M-Gamma is unsatisfactory compared with pwscf calculation'? > > In your calculation, you set the frozen window to 3eV; you cannot thus expect that the bands at higher energy resemble the ab-initio calculated ones. Note also that for most purposes, one is only interested at what happens near the Fermi energy. So as far as the bands near the Fermi energy (and possibly a few eV above it) are correctly reproduced, the results shouldn't be affected. > > If instead the bands are not correctly reproduced below 3eV, it is possible that you didn't reach convergence yet, or that you found a local minimum for the spread instead of the global minimum. > > Best, > Giovanni Pizzi > > > > On 07/05/2012 09:02 AM, ??? wrote: >> Dear all, >> I've just used the wannier90 code with the pwscf interface to calculate the electronic structure of graphene for practice.But I have some problems: >> I use 5 MLWFs for a primitive unit cell of graphene: pz orbitals on every atom and sp2 orbitals on 'every other' atom. But the final spread(Ang^2) is still large(about 6.86). The 5th band of graphene along Gamma-K-M-Gamma is unsatisfactory compared with pwscf calculation. >> The inputs: xx.scf,xx.nscf,xx.pw2wan and xx.win; The outputs:xx.wout and band.JPG are in the attachments. >> Thanke you! >> Best wishes >> >> Jinyang Xi >> >> >> >> >> >> >> _______________________________________________ >> Wannier mailing list >> >> Wannier at quantum-espresso.org >> http://www.democritos.it/mailman/listinfo/wannier > > > -- > Giovanni Pizzi > Post-doctoral Research Scientist > EPFL STI IMX THEOS > MXC 319 (B?timent MXC) > Station 12 > CH-1015 Lausanne (Switzerland) > Phone: +41 21 69 31159 > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://www.democritos.it/mailman/listinfo/wannier -- Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, UK tel: +44 (0)1865 612797 http://users.ox.ac.uk/~oums0549/ From pmoreira at ifi.unicamp.br Thu Jul 5 23:14:18 2012 From: pmoreira at ifi.unicamp.br (Pedro Augusto F. P. Moreira) Date: Thu, 05 Jul 2012 18:14:18 -0300 Subject: [Wannier] k-point is wrong Message-ID: <4FF603AA.4040202@ifi.unicamp.br> Dear all, I am trying to run QE combined with Wannier90 and the following error can be read from pw2wan.out: Something wrong! k-point 3 is wrong As I understood, my third k-point would be wrong. The wannier.nnkp seems to me correct, but I cannot see any mistake. The list of k-points seems to be complete and no mistyping. Below, there is part of my scf-calculation input and output from where I copied the list of k-points. I would appreciate if anyone can point which is wrong. Cheers, Pedro ##h2o.scf################################## &control calculation='relax', restart_mode='from_scratch', pseudo_dir='/home/pedro/Documentos/espresso-5.0/pseudo', outdir='/home/pedro/Documentos/espresso-5.0/exec1', prefix='h2o', tprnfor = .true., nstep = 500, forc_conv_thr = 1.9e-4, tefield=.true. dipfield=.true. / &system ibrav = 0, nat = 3, ntyp = 2, ecutwfc = 70.0, ecutrho = 700.0, edir=3 eamp=0.D0 eopreg=0.1 emaxpos=0.5 / &electrons electron_maxstep = 500, / &ions / ATOMIC_SPECIES H 1.00790 H.blyp-van_ak.UPF O 15.9994 O.blyp-van_ak.UPF ATOMIC_POSITIONS angstrom O 0.0 0.0 0.0 H 0.77 0.0 0.62 H -0.77 0.0 0.62 CELL_PARAMETERS angstrom 10.6 0.00 0.00 0.00 10.6 0.00 0.00 0.00 10.6 K_POINTS automatic 2 2 2 0 0 0 ######################################## ##scf.out################################## Cartesian axes site n. atom positions (alat units) 1 O tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 H tau( 2) = ( 0.0726415 0.0000000 0.0584906 ) 3 H tau( 3) = ( -0.0726415 0.0000000 0.0584906 ) number of k points= 8 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.2500000 k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000 Dense grid: 2513893 G-vectors FFT dimensions: ( 180, 180, 180) Smooth grid: 635755 G-vectors FFT dimensions: ( 108, 108, 108) ######################################### ##h2o.nnkp################################# begin kpoints 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.50000000 0.00000000 -0.50000000 0.00000000 0.00000000 -0.50000000 -0.50000000 -0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 -0.50000000 -0.50000000 -0.50000000 0.00000000 -0.50000000 -0.50000000 -0.50000000 end kpoints begin projections 4 0.99756 0.56682 0.96592 0 1 1 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 1.00 0.74793 0.36739 0.48064 0 1 1 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 1.00 0.07375 0.00536 0.34708 0 1 1 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 1.00 0.34224 0.21795 0.13316 0 1 1 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 1.00 end projections begin nnkpts 6 1 2 0 0 0 1 3 0 0 0 1 5 0 0 0 1 5 1 0 0 1 3 0 1 0 1 2 0 0 1 2 1 0 0 0 2 4 0 0 0 2 6 0 0 0 2 6 1 0 0 2 4 0 1 0 2 1 0 0 -1 3 1 0 0 0 3 4 0 0 0 3 7 0 0 0 3 7 1 0 0 3 4 0 0 1 3 1 0 -1 0 4 2 0 0 0 4 3 0 0 0 4 8 0 0 0 4 8 1 0 0 4 3 0 0 -1 4 2 0 -1 0 5 1 0 0 0 5 6 0 0 0 5 7 0 0 0 5 7 0 1 0 5 6 0 0 1 5 1 -1 0 0 6 2 0 0 0 6 5 0 0 0 6 8 0 0 0 6 8 0 1 0 6 5 0 0 -1 6 2 -1 0 0 7 3 0 0 0 7 5 0 0 0 7 8 0 0 0 7 8 0 0 1 7 5 0 -1 0 7 3 -1 0 0 8 4 0 0 0 8 6 0 0 0 8 7 0 0 0 8 7 0 0 -1 8 6 0 -1 0 8 4 -1 0 0 end nnkpts ######################################## ##pw2wan.out############################### ----------------- *** Reading nnkp ----------------- Checking info from wannier.nnkp file - Real lattice is ok - Reciprocal lattice is ok Something wrong! k-point 3 is wrong 0.0000000000000000 -0.50000000000000000 0.0000000000000000 0.0000000000000000 -0.50000000000000000 -0.50000000000000000 ######################################### -- Pedro Moreira IFGW - Unicamp - Brazil -------------- next part -------------- An HTML attachment was scrubbed... URL: From jonathan.yates at materials.ox.ac.uk Thu Jul 5 23:32:00 2012 From: jonathan.yates at materials.ox.ac.uk (Jonathan Yates) Date: Thu, 5 Jul 2012 21:32:00 +0000 Subject: [Wannier] k-point is wrong In-Reply-To: <4FF603AA.4040202@ifi.unicamp.br> References: <4FF603AA.4040202@ifi.unicamp.br> Message-ID: Pedro, It looks like you are letting pwscf generate the kpoint mesh itself in the nscf calculation. While this approach could work, it is easy to make mistakes... We provided a script called kmesh.pl in the utilities directory. This can generate the kpoints in W90 and pwscf format. There are lots of working examples in the W90 tutorial. A useful strategy is to find a similar one that works, and try to spot what is different in your non-working one. Jonathan On 5 Jul 2012, at 22:14, Pedro Augusto F. P. Moreira wrote: > Dear all, > > I am trying to run QE combined with Wannier90 and the following error can be read from pw2wan.out: > > Something wrong! > k-point 3 is wrong > > As I understood, my third k-point would be wrong. The wannier.nnkp seems to me correct, but I cannot see any mistake. The list of k-points seems to be complete and no mistyping. > Below, there is part of my scf-calculation input and output from where I copied the list of k-points. > > I would appreciate if anyone can point which is wrong. > > Cheers, > > Pedro > > ##h2o.scf################################## > &control > calculation='relax', > restart_mode='from_scratch', > pseudo_dir='/home/pedro/Documentos/espresso-5.0/pseudo', > outdir='/home/pedro/Documentos/espresso-5.0/exec1', > prefix='h2o', > tprnfor = .true., > nstep = 500, > forc_conv_thr = 1.9e-4, > tefield=.true. > dipfield=.true. > / > &system > ibrav = 0, > nat = 3, ntyp = 2, > ecutwfc = 70.0, ecutrho = 700.0, > edir=3 > eamp=0.D0 > eopreg=0.1 > emaxpos=0.5 > / > &electrons > electron_maxstep = 500, > / > &ions > / > ATOMIC_SPECIES > H 1.00790 H.blyp-van_ak.UPF > O 15.9994 O.blyp-van_ak.UPF > ATOMIC_POSITIONS angstrom > O 0.0 0.0 0.0 > H 0.77 0.0 0.62 > H -0.77 0.0 0.62 > CELL_PARAMETERS angstrom > 10.6 0.00 0.00 > 0.00 10.6 0.00 > 0.00 0.00 10.6 > K_POINTS automatic > 2 2 2 0 0 0 > ######################################## > ##scf.out################################## > Cartesian axes > > site n. atom positions (alat units) > 1 O tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) > 2 H tau( 2) = ( 0.0726415 0.0000000 0.0584906 ) > 3 H tau( 3) = ( -0.0726415 0.0000000 0.0584906 ) > > number of k points= 8 > cart. coord. in units 2pi/alat > k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 > k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.2500000 > k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 > k( 4) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.2500000 > k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 > k( 6) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.2500000 > k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 > k( 8) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000 > > Dense grid: 2513893 G-vectors FFT dimensions: ( 180, 180, 180) > > Smooth grid: 635755 G-vectors FFT dimensions: ( 108, 108, 108) > ######################################### > ##h2o.nnkp################################# > begin kpoints > 8 > 0.00000000 0.00000000 0.00000000 > 0.00000000 0.00000000 -0.50000000 > 0.00000000 -0.50000000 0.00000000 > 0.00000000 -0.50000000 -0.50000000 > -0.50000000 0.00000000 0.00000000 > -0.50000000 0.00000000 -0.50000000 > -0.50000000 -0.50000000 0.00000000 > -0.50000000 -0.50000000 -0.50000000 > end kpoints > > begin projections > 4 > 0.99756 0.56682 0.96592 0 1 1 > 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 1.00 > 0.74793 0.36739 0.48064 0 1 1 > 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 1.00 > 0.07375 0.00536 0.34708 0 1 1 > 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 1.00 > 0.34224 0.21795 0.13316 0 1 1 > 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 1.00 > end projections > > begin nnkpts > 6 > 1 2 0 0 0 > 1 3 0 0 0 > 1 5 0 0 0 > 1 5 1 0 0 > 1 3 0 1 0 > 1 2 0 0 1 > 2 1 0 0 0 > 2 4 0 0 0 > 2 6 0 0 0 > 2 6 1 0 0 > 2 4 0 1 0 > 2 1 0 0 -1 > 3 1 0 0 0 > 3 4 0 0 0 > 3 7 0 0 0 > 3 7 1 0 0 > 3 4 0 0 1 > 3 1 0 -1 0 > 4 2 0 0 0 > 4 3 0 0 0 > 4 8 0 0 0 > 4 8 1 0 0 > 4 3 0 0 -1 > 4 2 0 -1 0 > 5 1 0 0 0 > 5 6 0 0 0 > 5 7 0 0 0 > 5 7 0 1 0 > 5 6 0 0 1 > 5 1 -1 0 0 > 6 2 0 0 0 > 6 5 0 0 0 > 6 8 0 0 0 > 6 8 0 1 0 > 6 5 0 0 -1 > 6 2 -1 0 0 > 7 3 0 0 0 > 7 5 0 0 0 > 7 8 0 0 0 > 7 8 0 0 1 > 7 5 0 -1 0 > 7 3 -1 0 0 > 8 4 0 0 0 > 8 6 0 0 0 > 8 7 0 0 0 > 8 7 0 0 -1 > 8 6 0 -1 0 > 8 4 -1 0 0 > end nnkpts > ######################################## > ##pw2wan.out############################### > ----------------- > *** Reading nnkp > ----------------- > > Checking info from wannier.nnkp file > > - Real lattice is ok > - Reciprocal lattice is ok > Something wrong! > k-point 3 is wrong > 0.0000000000000000 -0.50000000000000000 0.0000000000000000 > 0.0000000000000000 -0.50000000000000000 -0.50000000000000000 > ######################################### > > -- > Pedro Moreira > > IFGW - Unicamp - Brazil > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://www.democritos.it/mailman/listinfo/wannier From pmoreira at ifi.unicamp.br Fri Jul 6 15:47:03 2012 From: pmoreira at ifi.unicamp.br (Pedro Augusto F. P. Moreira) Date: Fri, 06 Jul 2012 10:47:03 -0300 Subject: [Wannier] k-point is wrong In-Reply-To: References: <4FF603AA.4040202@ifi.unicamp.br> Message-ID: <4FF6EC57.2070802@ifi.unicamp.br> Thanks Jonathan for his hint (kmesh.pl) and Giovanni for his suggestion. Pedro Em 05-07-2012 18:32, Jonathan Yates escreveu: > Pedro, > > It looks like you are letting pwscf generate the kpoint mesh itself in the nscf calculation. While this approach could work, it is easy to make mistakes... > > We provided a script called kmesh.pl in the utilities directory. This can generate the kpoints in W90 and pwscf format. > > There are lots of working examples in the W90 tutorial. A useful strategy is to find a similar one that works, and try to spot what is different in your non-working one. > > > Jonathan > > > > > On 5 Jul 2012, at 22:14, Pedro Augusto F. P. Moreira wrote: > >> Dear all, >> >> I am trying to run QE combined with Wannier90 and the following error can be read from pw2wan.out: >> >> Something wrong! >> k-point 3 is wrong >> >> As I understood, my third k-point would be wrong. The wannier.nnkp seems to me correct, but I cannot see any mistake. The list of k-points seems to be complete and no mistyping. >> Below, there is part of my scf-calculation input and output from where I copied the list of k-points. >> >> I would appreciate if anyone can point which is wrong. >> >> Cheers, >> >> Pedro >> >> ##h2o.scf################################## >> &control >> calculation='relax', >> restart_mode='from_scratch', >> pseudo_dir='/home/pedro/Documentos/espresso-5.0/pseudo', >> outdir='/home/pedro/Documentos/espresso-5.0/exec1', >> prefix='h2o', >> tprnfor = .true., >> nstep = 500, >> forc_conv_thr = 1.9e-4, >> tefield=.true. >> dipfield=.true. >> / >> &system >> ibrav = 0, >> nat = 3, ntyp = 2, >> ecutwfc = 70.0, ecutrho = 700.0, >> edir=3 >> eamp=0.D0 >> eopreg=0.1 >> emaxpos=0.5 >> / >> &electrons >> electron_maxstep = 500, >> / >> &ions >> / >> ATOMIC_SPECIES >> H 1.00790 H.blyp-van_ak.UPF >> O 15.9994 O.blyp-van_ak.UPF >> ATOMIC_POSITIONS angstrom >> O 0.0 0.0 0.0 >> H 0.77 0.0 0.62 >> H -0.77 0.0 0.62 >> CELL_PARAMETERS angstrom >> 10.6 0.00 0.00 >> 0.00 10.6 0.00 >> 0.00 0.00 10.6 >> K_POINTS automatic >> 2 2 2 0 0 0 >> ######################################## >> ##scf.out################################## >> Cartesian axes >> >> site n. atom positions (alat units) >> 1 O tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) >> 2 H tau( 2) = ( 0.0726415 0.0000000 0.0584906 ) >> 3 H tau( 3) = ( -0.0726415 0.0000000 0.0584906 ) >> >> number of k points= 8 >> cart. coord. in units 2pi/alat >> k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 >> k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.2500000 >> k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 >> k( 4) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.2500000 >> k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 >> k( 6) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.2500000 >> k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 >> k( 8) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000 >> >> Dense grid: 2513893 G-vectors FFT dimensions: ( 180, 180, 180) >> >> Smooth grid: 635755 G-vectors FFT dimensions: ( 108, 108, 108) >> ######################################### >> ##h2o.nnkp################################# >> begin kpoints >> 8 >> 0.00000000 0.00000000 0.00000000 >> 0.00000000 0.00000000 -0.50000000 >> 0.00000000 -0.50000000 0.00000000 >> 0.00000000 -0.50000000 -0.50000000 >> -0.50000000 0.00000000 0.00000000 >> -0.50000000 0.00000000 -0.50000000 >> -0.50000000 -0.50000000 0.00000000 >> -0.50000000 -0.50000000 -0.50000000 >> end kpoints >> >> begin projections >> 4 >> 0.99756 0.56682 0.96592 0 1 1 >> 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 1.00 >> 0.74793 0.36739 0.48064 0 1 1 >> 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 1.00 >> 0.07375 0.00536 0.34708 0 1 1 >> 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 1.00 >> 0.34224 0.21795 0.13316 0 1 1 >> 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 1.00 >> end projections >> >> begin nnkpts >> 6 >> 1 2 0 0 0 >> 1 3 0 0 0 >> 1 5 0 0 0 >> 1 5 1 0 0 >> 1 3 0 1 0 >> 1 2 0 0 1 >> 2 1 0 0 0 >> 2 4 0 0 0 >> 2 6 0 0 0 >> 2 6 1 0 0 >> 2 4 0 1 0 >> 2 1 0 0 -1 >> 3 1 0 0 0 >> 3 4 0 0 0 >> 3 7 0 0 0 >> 3 7 1 0 0 >> 3 4 0 0 1 >> 3 1 0 -1 0 >> 4 2 0 0 0 >> 4 3 0 0 0 >> 4 8 0 0 0 >> 4 8 1 0 0 >> 4 3 0 0 -1 >> 4 2 0 -1 0 >> 5 1 0 0 0 >> 5 6 0 0 0 >> 5 7 0 0 0 >> 5 7 0 1 0 >> 5 6 0 0 1 >> 5 1 -1 0 0 >> 6 2 0 0 0 >> 6 5 0 0 0 >> 6 8 0 0 0 >> 6 8 0 1 0 >> 6 5 0 0 -1 >> 6 2 -1 0 0 >> 7 3 0 0 0 >> 7 5 0 0 0 >> 7 8 0 0 0 >> 7 8 0 0 1 >> 7 5 0 -1 0 >> 7 3 -1 0 0 >> 8 4 0 0 0 >> 8 6 0 0 0 >> 8 7 0 0 0 >> 8 7 0 0 -1 >> 8 6 0 -1 0 >> 8 4 -1 0 0 >> end nnkpts >> ######################################## >> ##pw2wan.out############################### >> ----------------- >> *** Reading nnkp >> ----------------- >> >> Checking info from wannier.nnkp file >> >> - Real lattice is ok >> - Reciprocal lattice is ok >> Something wrong! >> k-point 3 is wrong >> 0.0000000000000000 -0.50000000000000000 0.0000000000000000 >> 0.0000000000000000 -0.50000000000000000 -0.50000000000000000 >> ######################################### >> >> -- >> Pedro Moreira >> >> IFGW - Unicamp - Brazil >> _______________________________________________ >> Wannier mailing list >> Wannier at quantum-espresso.org >> http://www.democritos.it/mailman/listinfo/wannier > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://www.democritos.it/mailman/listinfo/wannier -- Pedro Moreira IFGW - Unicamp - Brazil From jchuang at pub.iams.sinica.edu.tw Tue Jul 10 03:55:50 2012 From: jchuang at pub.iams.sinica.edu.tw (jchuang) Date: Tue, 10 Jul 2012 09:55:50 +0800 Subject: [Wannier] About transport calculation by lcr mode Message-ID: <201207100156.q6A1uVtk002294@pub.iams.sinica.edu.tw> Dear all, I would like to compute the transport of dithio-benzene with "lcr mode". So, I build a structure like this: H H \ / C - C / \ CNT(5,5) - S - C C - S - CNT(5,5) \ / C - C / \ H H The CNTs are used as electrodes. Here shows the picture of this structure: http://imgur.com/I4NAe ##################### Projection: All carbon with pz orbital projection. C-C bond, C-S bond with s orbital projection. ##################### After the last step "wannier90.x ${case_name}", I found an error in my "wout file": Reading cpd.unkg file Sorting WFs into principal layers Inconsistent number of groups among principal layers: restarting sorting... Sorting WFs into principal layers Exiting....... Sorting techniques exhausted: Inconsistent number of groups among principal layers ##################### My question is: 1. (a) Is this a proper structure to do the transport calculation of single dithio-benzene by "lcr mode"? (b) If not, what kind of structure should I use? 2. (a) The error message in wout file tell me "the size of PL1, PL2, PL3, PL4 are inconsistent". But why? (b) How do I fix this problem? (c) Does the sequence of atoms or projections affect the WF sorting process? Any advice will be greatly appreciated. Jo-Chin, Huang, IAMS, Sinica, Taiwan ##################### ##################### Here are win and pw2win file: win: num_bands = 1100 num_wann = 461 conv_tol = 1.0d-9 conv_window = 20 translate_home_cell = .true. dis_win_max = 7.5 dis_froz_max = -2.2795 dis_conv_tol = 1.0d-9 dis_conv_window = 20 guiding_centres = .true. num_print_cycles = 10 # Transport transport = .true. transport_mode = lcr tran_read_ht = .false. one_dim_axis = z fermi_energy = -2.2795 tran_win_min = -25 tran_win_max = 6 tran_energy_step = 0.01 translation_centre_frac = 0.0 0.0 0.52 tran_num_cell_ll = 2 tran_num_ll = 100 dist_cutoff = 13.35 dist_cutoff_mode = one_dim ! SYSTEM begin unit_cell_cart bohr 26.2945 0.00 0.00 0.00 25.9316359 0.00 0.00 0.00 88.5537493815 end unit_cell_cart ! KPOINTS mp_grid : 1 1 1 gamma_only = .true. begin kpoints 0.0000 0.0000 0.0000 end kpoints begin atoms_cart Ang C 1.583422280 1.150423630 0.000000000 C 1.583422280 -1.150423630 0.000000000 C -0.604813490 1.861424530 0.000000000 C -0.604813490 -1.861424530 0.000000000 C -1.957217580 0.000000000 0.000000000 C 1.583422280 1.150423630 1.420000000 C 1.583422280 -1.150423630 1.420000000 C -0.604813490 1.861424530 1.420000000 C -0.604813490 -1.861424530 1.420000000 C -1.957217580 0.000000000 1.420000000 C 0.604813490 1.861424530 2.130000000 C 0.604813490 -1.861424530 2.130000000 C 1.957217580 0.000000000 2.130000000 C -1.583422280 1.150423630 2.130000000 C -1.583422280 -1.150423630 2.130000000 C 0.604813490 1.861424530 3.550000000 C 0.604813490 -1.861424530 3.550000000 C 1.957217580 0.000000000 3.550000000 C -1.583422280 1.150423630 3.550000000 C -1.583422280 -1.150423630 3.550000000 C 1.583422280 1.150423630 4.260000000 C 1.583422280 -1.150423630 4.260000000 C -0.604813490 1.861424530 4.260000000 C -0.604813490 -1.861424530 4.260000000 C -1.957217580 0.000000000 4.260000000 C 1.583422280 1.150423630 5.680000000 C 1.583422280 -1.150423630 5.680000000 C -0.604813490 1.861424530 5.680000000 C -0.604813490 -1.861424530 5.680000000 C -1.957217580 0.000000000 5.680000000 C 0.604813490 1.861424530 6.390000000 C 0.604813490 -1.861424530 6.390000000 C 1.957217580 0.000000000 6.390000000 C -1.583422280 1.150423630 6.390000000 C -1.583422280 -1.150423630 6.390000000 C 0.604813490 1.861424530 7.810000000 C 0.604813490 -1.861424530 7.810000000 C 1.957217580 0.000000000 7.810000000 C -1.583422280 1.150423630 7.810000000 C -1.583422280 -1.150423630 7.810000000 C 1.583422280 1.150423630 8.520000000 C 1.583422280 -1.150423630 8.520000000 C -0.604813490 1.861424530 8.520000000 C -0.604813490 -1.861424530 8.520000000 C -1.957217580 0.000000000 8.520000000 C 1.583422280 1.150423630 9.940000000 C 1.583422280 -1.150423630 9.940000000 C -0.604813490 1.861424530 9.940000000 C -0.604813490 -1.861424530 9.940000000 C -1.957217580 0.000000000 9.940000000 C 0.604813490 1.861424530 10.650000000 C 0.604813490 -1.861424530 10.650000000 C 1.957217580 0.000000000 10.650000000 C -1.583422280 1.150423630 10.650000000 C -1.583422280 -1.150423630 10.650000000 C 0.604813490 1.861424530 12.070000000 C 0.604813490 -1.861424530 12.070000000 C 1.957217580 0.000000000 12.070000000 C -1.583422280 1.150423630 12.070000000 C -1.583422280 -1.150423630 12.070000000 C 1.583422280 1.150423630 12.780000000 C 1.583422280 -1.150423630 12.780000000 C -0.604813490 1.861424530 12.780000000 C -0.604813490 -1.861424530 12.780000000 C -1.957217580 0.000000000 12.780000000 C 1.583422280 1.150423630 14.200000000 C 1.583422280 -1.150423630 14.200000000 C -0.604813490 1.861424530 14.200000000 C -0.604813490 -1.861424530 14.200000000 C -1.957217580 0.000000000 14.200000000 C 0.604813490 1.861424530 14.910000000 C 0.604813490 -1.861424530 14.910000000 C 1.957217580 0.000000000 14.910000000 C -1.583422280 1.150423630 14.910000000 C -1.583422280 -1.150423630 14.910000000 C 0.604813490 1.861424530 16.330000000 C 0.604813490 -1.861424530 16.330000000 C 1.957217580 0.000000000 16.330000000 C -1.583422280 1.150423630 16.330000000 C -1.583422280 -1.150423630 16.330000000 C 1.583422280 1.150423630 17.040000000 C 1.583422280 -1.150423630 17.040000000 C -0.604813490 1.861424530 17.040000000 C -0.604813490 -1.861424530 17.040000000 C -1.957217580 0.000000000 17.040000000 C 1.583422280 1.150423630 18.460000000 C 1.583422280 -1.150423630 18.460000000 C -0.604813490 1.861424530 18.460000000 C -0.604813490 -1.861424530 18.460000000 C -1.957217580 0.000000000 18.460000000 C 0.604813490 1.861424530 19.170000000 C 0.604813490 -1.861424530 19.170000000 C 1.957217580 0.000000000 19.170000000 C -1.583422280 1.150423630 19.170000000 C -1.583422280 -1.150423630 19.170000000 H 0.604813490 1.861424530 20.259283050 H 0.604813490 -1.861424530 20.259283050 H -1.583422280 1.150423630 20.259283050 H -1.583422280 -1.150423630 20.259283050 S 1.957217580 0.000000000 20.948730000 C 1.959027580 -0.038520000 22.727040000 H 1.859447580 2.122080000 22.846500000 H 2.058247580 -2.191490000 22.979590000 C 1.902337580 1.189150000 23.407160000 C 2.013907580 -1.224400000 23.479230000 C 1.900517580 1.233490000 24.801580000 C 2.011727580 -1.179330000 24.873320000 H 1.855817580 2.200220000 25.302750000 H 2.054617580 -2.111170000 25.436140000 C 1.955037580 0.048340000 25.552870000 S 1.957217580 0.000000000 27.332200000 H 0.604813490 1.861424530 28.021646950 H 0.604813490 -1.861424530 28.021646950 H -1.583422280 1.150423630 28.021646950 H -1.583422280 -1.150423630 28.021646950 C 0.604813490 1.861424530 29.110930000 C 0.604813490 -1.861424530 29.110930000 C 1.957217580 0.000000000 29.110930000 C -1.583422280 1.150423630 29.110930000 C -1.583422280 -1.150423630 29.110930000 C 1.583422280 1.150423630 29.820930000 C 1.583422280 -1.150423630 29.820930000 C -0.604813490 1.861424530 29.820930000 C -0.604813490 -1.861424530 29.820930000 C -1.957217580 0.000000000 29.820930000 C 1.583422280 1.150423630 31.240930000 C 1.583422280 -1.150423630 31.240930000 C -0.604813490 1.861424530 31.240930000 C -0.604813490 -1.861424530 31.240930000 C -1.957217580 0.000000000 31.240930000 C 0.604813490 1.861424530 31.950930000 C 0.604813490 -1.861424530 31.950930000 C 1.957217580 0.000000000 31.950930000 C -1.583422280 1.150423630 31.950930000 C -1.583422280 -1.150423630 31.950930000 C 0.604813490 1.861424530 33.370930000 C 0.604813490 -1.861424530 33.370930000 C 1.957217580 0.000000000 33.370930000 C -1.583422280 1.150423630 33.370930000 C -1.583422280 -1.150423630 33.370930000 C 1.583422280 1.150423630 34.080930000 C 1.583422280 -1.150423630 34.080930000 C -0.604813490 1.861424530 34.080930000 C -0.604813490 -1.861424530 34.080930000 C -1.957217580 0.000000000 34.080930000 C 1.583422280 1.150423630 35.500930000 C 1.583422280 -1.150423630 35.500930000 C -0.604813490 1.861424530 35.500930000 C -0.604813490 -1.861424530 35.500930000 C -1.957217580 0.000000000 35.500930000 C 0.604813490 1.861424530 36.210930000 C 0.604813490 -1.861424530 36.210930000 C 1.957217580 0.000000000 36.210930000 C -1.583422280 1.150423630 36.210930000 C -1.583422280 -1.150423630 36.210930000 C 0.604813490 1.861424530 37.630930000 C 0.604813490 -1.861424530 37.630930000 C 1.957217580 0.000000000 37.630930000 C -1.583422280 1.150423630 37.630930000 C -1.583422280 -1.150423630 37.630930000 C 1.583422280 1.150423630 38.340930000 C 1.583422280 -1.150423630 38.340930000 C -0.604813490 1.861424530 38.340930000 C -0.604813490 -1.861424530 38.340930000 C -1.957217580 0.000000000 38.340930000 C 1.583422280 1.150423630 39.760930000 C 1.583422280 -1.150423630 39.760930000 C -0.604813490 1.861424530 39.760930000 C -0.604813490 -1.861424530 39.760930000 C -1.957217580 0.000000000 39.760930000 C 0.604813490 1.861424530 40.470930000 C 0.604813490 -1.861424530 40.470930000 C 1.957217580 0.000000000 40.470930000 C -1.583422280 1.150423630 40.470930000 C -1.583422280 -1.150423630 40.470930000 C 0.604813490 1.861424530 41.890930000 C 0.604813490 -1.861424530 41.890930000 C 1.957217580 0.000000000 41.890930000 C -1.583422280 1.150423630 41.890930000 C -1.583422280 -1.150423630 41.890930000 C 1.583422280 1.150423630 42.600930000 C 1.583422280 -1.150423630 42.600930000 C -0.604813490 1.861424530 42.600930000 C -0.604813490 -1.861424530 42.600930000 C -1.957217580 0.000000000 42.600930000 C 1.583422280 1.150423630 44.020930000 C 1.583422280 -1.150423630 44.020930000 C -0.604813490 1.861424530 44.020930000 C -0.604813490 -1.861424530 44.020930000 C -1.957217580 0.000000000 44.020930000 C 0.604813490 1.861424530 44.730930000 C 0.604813490 -1.861424530 44.730930000 C 1.957217580 0.000000000 44.730930000 C -1.583422280 1.150423630 44.730930000 C -1.583422280 -1.150423630 44.730930000 C 0.604813490 1.861424530 46.150930000 C 0.604813490 -1.861424530 46.150930000 C 1.957217580 0.000000000 46.150930000 C -1.583422280 1.150423630 46.150930000 C -1.583422280 -1.150423630 46.150930000 end atoms_cart begin projections Ang c= 1.583422280, 1.150423630, 0.710000000 :s c= 1.583422280, -1.150423630, 0.710000000 :s c=-0.6048134900, 1.861424530, 0.710000000 :s c=-0.6048134900, -1.861424530, 0.710000000 :s c= -1.957217580, 0.0000000000, 0.710000000 :s c= 1.094117885, 1.505924080, 1.77500000 :s c= 1.770319930, 0.5752118150, 1.77500000 :s c= 1.094117885, -1.505924080, 1.77500000 :s c= 1.770319930, -0.5752118150, 1.77500000 :s c= 0.0000000000, 1.861424530, 1.77500000 :s c= -1.094117885, 1.505924080, 1.77500000 :s c= 0.0000000000, -1.861424530, 1.77500000 :s c= -1.094117885, -1.505924080, 1.77500000 :s c= -1.770319930, 0.5752118150, 1.77500000 :s c= -1.770319930, -0.5752118150, 1.77500000 :s c= 0.6048134900, 1.861424530, 2.84000000 :s c= 0.6048134900, -1.861424530, 2.84000000 :s c= 1.957217580, 0.0000000000, 2.84000000 :s c= -1.583422280, 1.150423630, 2.84000000 :s c= -1.583422280, -1.150423630, 2.84000000 :s c= 1.094117885, 1.505924080, 3.90500000 :s c= 0.0000000000, 1.861424530, 3.90500000 :s c= 1.094117885, -1.505924080, 3.90500000 :s c= 0.0000000000, -1.861424530, 3.90500000 :s c= 1.770319930, 0.5752118150, 3.90500000 :s c= 1.770319930, -0.5752118150, 3.90500000 :s c= -1.094117885, 1.505924080, 3.90500000 :s c= -1.770319930, 0.5752118150, 3.90500000 :s c= -1.094117885, -1.505924080, 3.90500000 :s c= -1.770319930, -0.5752118150, 3.90500000 :s c= 1.583422280, 1.150423630, 0.000000000 :pz :z= 1.583422280, 1.150423630, 0.0000000 :x=0,0,1 c= 1.583422280, -1.150423630, 0.000000000 :pz :z= 1.583422280, -1.150423630, 0.0000000 :x=0,0,1 c= -0.60481349, 1.861424530, 0.000000000 :pz :z= -0.60481349, 1.861424530, 0.0000000 :x=0,0,1 c= -0.60481349, -1.86142453, 0.000000000 :pz :z= -0.60481349, -1.86142453, 0.0000000 :x=0,0,1 c= -1.95721758, 0.000000000, 0.000000000 :pz :z= -1.95721758, 0.000000000, 0.0000000 :x=0,0,1 c= 1.583422280, 1.150423630, 1.420000000 :pz :z= 1.583422280, 1.150423630, 0.0000000 :x=0,0,1 c= 1.583422280, -1.150423630, 1.420000000 :pz :z= 1.583422280, -1.150423630, 0.0000000 :x=0,0,1 c= -0.60481349, 1.861424530, 1.420000000 :pz :z= -0.60481349, 1.861424530, 0.0000000 :x=0,0,1 c= -0.60481349, -1.86142453, 1.420000000 :pz :z= -0.60481349, -1.86142453, 0.0000000 :x=0,0,1 c= -1.95721758, 0.000000000, 1.420000000 :pz :z= -1.95721758, 0.000000000, 0.0000000 :x=0,0,1 c= 0.604813490, 1.861424530, 2.130000000 :pz :z= 0.604813490, 1.861424530, 0.0000000 :x=0,0,1 c= 0.604813490, -1.861424530, 2.130000000 :pz :z= 0.604813490, -1.861424530, 0.0000000 :x=0,0,1 c= 1.957217580, 0.000000000, 2.130000000 :pz :z= 1.957217580, 0.000000000, 0.0000000 :x=0,0,1 c= -1.58342228, 1.150423630, 2.130000000 :pz :z= -1.58342228, 1.150423630, 0.0000000 :x=0,0,1 c= -1.58342228, -1.15042363, 2.130000000 :pz :z= -1.58342228, -1.15042363, 0.0000000 :x=0,0,1 c= 0.604813490, 1.861424530, 3.550000000 :pz :z= 0.604813490, 1.861424530, 0.0000000 :x=0,0,1 c= 0.604813490, -1.861424530, 3.550000000 :pz :z= 0.604813490, -1.861424530, 0.0000000 :x=0,0,1 c= 1.957217580, 0.000000000, 3.550000000 :pz :z= 1.957217580, 0.000000000, 0.0000000 :x=0,0,1 c= -1.58342228, 1.150423630, 3.550000000 :pz :z= -1.58342228, 1.150423630, 0.0000000 :x=0,0,1 c= -1.58342228, -1.15042363, 3.550000000 :pz :z= -1.58342228, -1.15042363, 0.0000000 :x=0,0,1 c= 1.583422280, 1.150423630, 4.97000000 :s c= 1.583422280, -1.150423630, 4.97000000 :s c=-0.6048134900, 1.861424530, 4.97000000 :s c=-0.6048134900, -1.861424530, 4.97000000 :s c= -1.957217580, 0.0000000000, 4.97000000 :s c= 1.094117885, 1.505924080, 6.03500000 :s c= 1.770319930, 0.5752118150, 6.03500000 :s c= 1.094117885, -1.505924080, 6.03500000 :s c= 1.770319930, -0.5752118150, 6.03500000 :s c= 0.0000000000, 1.861424530, 6.03500000 :s c= -1.094117885, 1.505924080, 6.03500000 :s c= 0.0000000000, -1.861424530, 6.03500000 :s c= -1.094117885, -1.505924080, 6.03500000 :s c= -1.770319930, 0.5752118150, 6.03500000 :s c= -1.770319930, -0.5752118150, 6.03500000 :s c= 0.6048134900, 1.861424530, 7.10000000 :s c= 0.6048134900, -1.861424530, 7.10000000 :s c= 1.957217580, 0.0000000000, 7.10000000 :s c= -1.583422280, 1.150423630, 7.10000000 :s c= -1.583422280, -1.150423630, 7.10000000 :s c= 1.094117885, 1.505924080, 8.16500000 :s c= 0.0000000000, 1.861424530, 8.16500000 :s c= 1.094117885, -1.505924080, 8.16500000 :s c= 0.0000000000, -1.861424530, 8.16500000 :s c= 1.770319930, 0.5752118150, 8.16500000 :s c= 1.770319930, -0.5752118150, 8.16500000 :s c= -1.094117885, 1.505924080, 8.16500000 :s c= -1.770319930, 0.5752118150, 8.16500000 :s c= -1.094117885, -1.505924080, 8.16500000 :s c= -1.770319930, -0.5752118150, 8.16500000 :s c= 1.583422280, 1.150423630, 4.260000000 :pz :z= 1.583422280, 1.150423630, 0.0000000 :x=0,0,1 c= 1.583422280, -1.150423630, 4.260000000 :pz :z= 1.583422280, -1.150423630, 0.0000000 :x=0,0,1 c= -0.60481349, 1.861424530, 4.260000000 :pz :z= -0.60481349, 1.861424530, 0.0000000 :x=0,0,1 c= -0.60481349, -1.86142453, 4.260000000 :pz :z= -0.60481349, -1.86142453, 0.0000000 :x=0,0,1 c= -1.95721758, 0.000000000, 4.260000000 :pz :z= -1.95721758, 0.000000000, 0.0000000 :x=0,0,1 c= 1.583422280, 1.150423630, 5.680000000 :pz :z= 1.583422280, 1.150423630, 0.0000000 :x=0,0,1 c= 1.583422280, -1.150423630, 5.680000000 :pz :z= 1.583422280, -1.150423630, 0.0000000 :x=0,0,1 c= -0.60481349, 1.861424530, 5.680000000 :pz :z= -0.60481349, 1.861424530, 0.0000000 :x=0,0,1 c= -0.60481349, -1.86142453, 5.680000000 :pz :z= -0.60481349, -1.86142453, 0.0000000 :x=0,0,1 c= -1.95721758, 0.000000000, 5.680000000 :pz :z= -1.95721758, 0.000000000, 0.0000000 :x=0,0,1 c= 0.604813490, 1.861424530, 6.390000000 :pz :z= 0.604813490, 1.861424530, 0.0000000 :x=0,0,1 c= 0.604813490, -1.861424530, 6.390000000 :pz :z= 0.604813490, -1.861424530, 0.0000000 :x=0,0,1 c= 1.957217580, 0.000000000, 6.390000000 :pz :z= 1.957217580, 0.000000000, 0.0000000 :x=0,0,1 c= -1.58342228, 1.150423630, 6.390000000 :pz :z= -1.58342228, 1.150423630, 0.0000000 :x=0,0,1 c= -1.58342228, -1.15042363, 6.390000000 :pz :z= -1.58342228, -1.15042363, 0.0000000 :x=0,0,1 c= 0.604813490, 1.861424530, 7.810000000 :pz :z= 0.604813490, 1.861424530, 0.0000000 :x=0,0,1 c= 0.604813490, -1.861424530, 7.810000000 :pz :z= 0.604813490, -1.861424530, 0.0000000 :x=0,0,1 c= 1.957217580, 0.000000000, 7.810000000 :pz :z= 1.957217580, 0.000000000, 0.0000000 :x=0,0,1 c= -1.58342228, 1.150423630, 7.810000000 :pz :z= -1.58342228, 1.150423630, 0.0000000 :x=0,0,1 c= -1.58342228, -1.15042363, 7.810000000 :pz :z= -1.58342228, -1.15042363, 0.0000000 :x=0,0,1 c= 1.583422280, 1.150423630, 9.23000000 :s c= 1.583422280, -1.150423630, 9.23000000 :s c=-0.6048134900, 1.861424530, 9.23000000 :s c=-0.6048134900, -1.861424530, 9.23000000 :s c= -1.957217580, 0.0000000000, 9.23000000 :s c= 1.094117885, 1.505924080, 10.2950000 :s c= 1.770319930, 0.5752118150, 10.2950000 :s c= 1.094117885, -1.505924080, 10.2950000 :s c= 1.770319930, -0.5752118150, 10.2950000 :s c= 0.0000000000, 1.861424530, 10.2950000 :s c= -1.094117885, 1.505924080, 10.2950000 :s c= 0.0000000000, -1.861424530, 10.2950000 :s c= -1.094117885, -1.505924080, 10.2950000 :s c= -1.770319930, 0.5752118150, 10.2950000 :s c= -1.770319930, -0.5752118150, 10.2950000 :s c= 0.6048134900, 1.861424530, 11.3600000 :s c= 0.6048134900, -1.861424530, 11.3600000 :s c= 1.957217580, 0.0000000000, 11.3600000 :s c= -1.583422280, 1.150423630, 11.3600000 :s c= -1.583422280, -1.150423630, 11.3600000 :s c= 1.094117885, 1.505924080, 12.4250000 :s c= 0.0000000000, 1.861424530, 12.4250000 :s c= 1.094117885, -1.505924080, 12.4250000 :s c= 0.0000000000, -1.861424530, 12.4250000 :s c= 1.770319930, 0.5752118150, 12.4250000 :s c= 1.770319930, -0.5752118150, 12.4250000 :s c= -1.094117885, 1.505924080, 12.4250000 :s c= -1.770319930, 0.5752118150, 12.4250000 :s c= -1.094117885, -1.505924080, 12.4250000 :s c= -1.770319930, -0.5752118150, 12.4250000 :s c= 1.583422280, 1.150423630, 8.520000000 :pz :z= 1.583422280, 1.150423630, 0.0000000 :x=0,0,1 c= 1.583422280, -1.150423630, 8.520000000 :pz :z= 1.583422280, -1.150423630, 0.0000000 :x=0,0,1 c= -0.60481349, 1.861424530, 8.520000000 :pz :z= -0.60481349, 1.861424530, 0.0000000 :x=0,0,1 c= -0.60481349, -1.86142453, 8.520000000 :pz :z= -0.60481349, -1.86142453, 0.0000000 :x=0,0,1 c= -1.95721758, 0.000000000, 8.520000000 :pz :z= -1.95721758, 0.000000000, 0.0000000 :x=0,0,1 c= 1.583422280, 1.150423630, 9.940000000 :pz :z= 1.583422280, 1.150423630, 0.0000000 :x=0,0,1 c= 1.583422280, -1.150423630, 9.940000000 :pz :z= 1.583422280, -1.150423630, 0.0000000 :x=0,0,1 c= -0.60481349, 1.861424530, 9.940000000 :pz :z= -0.60481349, 1.861424530, 0.0000000 :x=0,0,1 c= -0.60481349, -1.86142453, 9.940000000 :pz :z= -0.60481349, -1.86142453, 0.0000000 :x=0,0,1 c= -1.95721758, 0.000000000, 9.940000000 :pz :z= -1.95721758, 0.000000000, 0.0000000 :x=0,0,1 c= 0.604813490, 1.861424530, 10.65000000 :pz :z= 0.604813490, 1.861424530, 0.0000000 :x=0,0,1 c= 0.604813490, -1.861424530, 10.65000000 :pz :z= 0.604813490, -1.861424530, 0.0000000 :x=0,0,1 c= 1.957217580, 0.000000000, 10.65000000 :pz :z= 1.957217580, 0.000000000, 0.0000000 :x=0,0,1 c= -1.58342228, 1.150423630, 10.65000000 :pz :z= -1.58342228, 1.150423630, 0.0000000 :x=0,0,1 c= -1.58342228, -1.15042363, 10.65000000 :pz :z= -1.58342228, -1.15042363, 0.0000000 :x=0,0,1 c= 0.604813490, 1.861424530, 12.07000000 :pz :z= 0.604813490, 1.861424530, 0.0000000 :x=0,0,1 c= 0.604813490, -1.861424530, 12.07000000 :pz :z= 0.604813490, -1.861424530, 0.0000000 :x=0,0,1 c= 1.957217580, 0.000000000, 12.07000000 :pz :z= 1.957217580, 0.000000000, 0.0000000 :x=0,0,1 c= -1.58342228, 1.150423630, 12.07000000 :pz :z= -1.58342228, 1.150423630, 0.0000000 :x=0,0,1 c= -1.58342228, -1.15042363, 12.07000000 :pz :z= -1.58342228, -1.15042363, 0.0000000 :x=0,0,1 c= 1.583422280, 1.150423630, 13.4900000 :s c= 1.583422280, -1.150423630, 13.4900000 :s c=-0.6048134900, 1.861424530, 13.4900000 :s c=-0.6048134900, -1.861424530, 13.4900000 :s c= -1.957217580, 0.0000000000, 13.4900000 :s c= 1.094117885, 1.505924080, 14.5550000 :s c= 1.770319930, 0.5752118150, 14.5550000 :s c= 1.094117885, -1.505924080, 14.5550000 :s c= 1.770319930, -0.5752118150, 14.5550000 :s c= 0.0000000000, 1.861424530, 14.5550000 :s c= -1.094117885, 1.505924080, 14.5550000 :s c= 0.0000000000, -1.861424530, 14.5550000 :s c= -1.094117885, -1.505924080, 14.5550000 :s c= -1.770319930, 0.5752118150, 14.5550000 :s c= -1.770319930, -0.5752118150, 14.5550000 :s c= 0.6048134900, 1.861424530, 15.6200000 :s c= 0.6048134900, -1.861424530, 15.6200000 :s c= 1.957217580, 0.0000000000, 15.6200000 :s c= -1.583422280, 1.150423630, 15.6200000 :s c= -1.583422280, -1.150423630, 15.6200000 :s c= 1.094117885, 1.505924080, 16.6850000 :s c= 0.0000000000, 1.861424530, 16.6850000 :s c= 1.094117885, -1.505924080, 16.6850000 :s c= 0.0000000000, -1.861424530, 16.6850000 :s c= 1.770319930, 0.5752118150, 16.6850000 :s c= 1.770319930, -0.5752118150, 16.6850000 :s c= -1.094117885, 1.505924080, 16.6850000 :s c= -1.770319930, 0.5752118150, 16.6850000 :s c= -1.094117885, -1.505924080, 16.6850000 :s c= -1.770319930, -0.5752118150, 16.6850000 :s c= 1.583422280, 1.150423630, 12.78000000 :pz :z= 1.583422280, 1.150423630, 0.0000000 :x=0,0,1 c= 1.583422280, -1.150423630, 12.78000000 :pz :z= 1.583422280, -1.150423630, 0.0000000 :x=0,0,1 c= -0.60481349, 1.861424530, 12.78000000 :pz :z= -0.60481349, 1.861424530, 0.0000000 :x=0,0,1 c= -0.60481349, -1.86142453, 12.78000000 :pz :z= -0.60481349, -1.86142453, 0.0000000 :x=0,0,1 c= -1.95721758, 0.000000000, 12.78000000 :pz :z= -1.95721758, 0.000000000, 0.0000000 :x=0,0,1 c= 1.583422280, 1.150423630, 14.20000000 :pz :z= 1.583422280, 1.150423630, 0.0000000 :x=0,0,1 c= 1.583422280, -1.150423630, 14.20000000 :pz :z= 1.583422280, -1.150423630, 0.0000000 :x=0,0,1 c= -0.60481349, 1.861424530, 14.20000000 :pz :z= -0.60481349, 1.861424530, 0.0000000 :x=0,0,1 c= -0.60481349, -1.86142453, 14.20000000 :pz :z= -0.60481349, -1.86142453, 0.0000000 :x=0,0,1 c= -1.95721758, 0.000000000, 14.20000000 :pz :z= -1.95721758, 0.000000000, 0.0000000 :x=0,0,1 c= 0.604813490, 1.861424530, 14.91000000 :pz :z= 0.604813490, 1.861424530, 0.0000000 :x=0,0,1 c= 0.604813490, -1.861424530, 14.91000000 :pz :z= 0.604813490, -1.861424530, 0.0000000 :x=0,0,1 c= 1.957217580, 0.000000000, 14.91000000 :pz :z= 1.957217580, 0.000000000, 0.0000000 :x=0,0,1 c= -1.58342228, 1.150423630, 14.91000000 :pz :z= -1.58342228, 1.150423630, 0.0000000 :x=0,0,1 c= -1.58342228, -1.15042363, 14.91000000 :pz :z= -1.58342228, -1.15042363, 0.0000000 :x=0,0,1 c= 0.604813490, 1.861424530, 16.33000000 :pz :z= 0.604813490, 1.861424530, 0.0000000 :x=0,0,1 c= 0.604813490, -1.861424530, 16.33000000 :pz :z= 0.604813490, -1.861424530, 0.0000000 :x=0,0,1 c= 1.957217580, 0.000000000, 16.33000000 :pz :z= 1.957217580, 0.000000000, 0.0000000 :x=0,0,1 c= -1.58342228, 1.150423630, 16.33000000 :pz :z= -1.58342228, 1.150423630, 0.0000000 :x=0,0,1 c= -1.58342228, -1.15042363, 16.33000000 :pz :z= -1.58342228, -1.15042363, 0.0000000 :x=0,0,1 c= 1.583422280, 1.150423630, 17.7500000 :s c= 1.583422280, -1.150423630, 17.7500000 :s c=-0.6048134900, 1.861424530, 17.7500000 :s c=-0.6048134900, -1.861424530, 17.7500000 :s c= -1.957217580, 0.0000000000, 17.7500000 :s c= 1.094117885, 1.505924080, 18.8150000 :s c= 1.770319930, 0.5752118150, 18.8150000 :s c= 1.094117885, -1.505924080, 18.8150000 :s c= 1.770319930, -0.5752118150, 18.8150000 :s c= 0.0000000000, 1.861424530, 18.8150000 :s c= -1.094117885, 1.505924080, 18.8150000 :s c= 0.0000000000, -1.861424530, 18.8150000 :s c= -1.094117885, -1.505924080, 18.8150000 :s c= -1.770319930, 0.5752118150, 18.8150000 :s c= -1.770319930, -0.5752118150, 18.8150000 :s c= 1.930682580, 0.5753150000, 23.0671000 :s c= 1.986467580, -0.6314600000, 23.1031350 :s c= 1.901427580, 1.211320000, 24.1043700 :s c= 2.012817580, -1.201865000, 24.1762750 :s c= 1.927777580, 0.6409150000, 25.1772250 :s c= 1.983382580, -0.5654950000, 25.2130950 :s c= 1.094117885, 1.505924080, 29.4659300 :s c= 0.0000000000, 1.861424530, 29.4659300 :s c= 1.094117885, -1.505924080, 29.4659300 :s c= 0.0000000000, -1.861424530, 29.4659300 :s c= 1.770319930, 0.5752118150, 29.4659300 :s c= 1.770319930, -0.5752118150, 29.4659300 :s c= -1.094117885, 1.505924080, 29.4659300 :s c= -1.770319930, 0.5752118150, 29.4659300 :s c= -1.094117885, -1.505924080, 29.4659300 :s c= -1.770319930, -0.5752118150, 29.4659300 :s c= 1.9572200000, 0.000000000, 20.0593650 :s c= 1.9581250000, -0.01926000, 21.8378850 :s c= 1.9561300000, 0.024170000, 26.4425350 :s c= 1.9572200000, 0.000000000, 28.2215650 :s c= 1.583422280, 1.150423630, 17.04000000 :pz :z= 1.583422280, 1.150423630, 0.0000000 :x=0,0,1 c= 1.583422280, -1.150423630, 17.04000000 :pz :z= 1.583422280, -1.150423630, 0.0000000 :x=0,0,1 c= -0.60481349, 1.861424530, 17.04000000 :pz :z= -0.60481349, 1.861424530, 0.0000000 :x=0,0,1 c= -0.60481349, -1.86142453, 17.04000000 :pz :z= -0.60481349, -1.86142453, 0.0000000 :x=0,0,1 c= -1.95721758, 0.000000000, 17.04000000 :pz :z= -1.95721758, 0.000000000, 0.0000000 :x=0,0,1 c= 1.583422280, 1.150423630, 18.46000000 :pz :z= 1.583422280, 1.150423630, 0.0000000 :x=0,0,1 c= 1.583422280, -1.150423630, 18.46000000 :pz :z= 1.583422280, -1.150423630, 0.0000000 :x=0,0,1 c= -0.60481349, 1.861424530, 18.46000000 :pz :z= -0.60481349, 1.861424530, 0.0000000 :x=0,0,1 c= -0.60481349, -1.86142453, 18.46000000 :pz :z= -0.60481349, -1.86142453, 0.0000000 :x=0,0,1 c= -1.95721758, 0.000000000, 18.46000000 :pz :z= -1.95721758, 0.000000000, 0.0000000 :x=0,0,1 c= 0.604813490, 1.861424530, 19.17000000 :pz :z= 0.604813490, 1.861424530, 0.0000000 :x=0,0,1 c= 0.604813490, -1.861424530, 19.17000000 :pz :z= 0.604813490, -1.861424530, 0.0000000 :x=0,0,1 c= 1.957217580, 0.000000000, 19.17000000 :pz :z= 1.957217580, 0.000000000, 0.0000000 :x=0,0,1 c= -1.58342228, 1.150423630, 19.17000000 :pz :z= -1.58342228, 1.150423630, 0.0000000 :x=0,0,1 c= -1.58342228, -1.15042363, 19.17000000 :pz :z= -1.58342228, -1.15042363, 0.0000000 :x=0,0,1 c= 1.959027580, -0.038520000, 22.72704000 :pz :z= 1,0,0 :x=0,0,1 c= 1.902337580, 1.189150000, 23.40716000 :pz :z= 1,0,0 :x=0,0,1 c= 2.013907580, -1.224400000, 23.47923000 :pz :z= 1,0,0 :x=0,0,1 c= 1.900517580, 1.233490000, 24.80158000 :pz :z= 1,0,0 :x=0,0,1 c= 2.011727580, -1.179330000, 24.87332000 :pz :z= 1,0,0 :x=0,0,1 c= 1.955037580, 0.048340000, 25.55287000 :pz :z= 1,0,0 :x=0,0,1 c= 0.604813490, 1.861424530, 29.11093000 :pz :z= 0.604813490, 1.861424530, 0.0000000 :x=0,0,1 c= 0.604813490, -1.861424530, 29.11093000 :pz :z= 0.604813490, -1.861424530, 0.0000000 :x=0,0,1 c= 1.957217580, 0.000000000, 29.11093000 :pz :z= 1.957217580, 0.000000000, 0.0000000 :x=0,0,1 c= -1.58342228, 1.150423630, 29.11093000 :pz :z= -1.58342228, 1.150423630, 0.0000000 :x=0,0,1 c= -1.58342228, -1.15042363, 29.11093000 :pz :z= -1.58342228, -1.15042363, 0.0000000 :x=0,0,1 c= 1.583422280, 1.150423630, 30.5309300 :s c= 1.583422280, -1.150423630, 30.5309300 :s c=-0.6048134900, 1.861424530, 30.5309300 :s c=-0.6048134900, -1.861424530, 30.5309300 :s c= -1.957217580, 0.0000000000, 30.5309300 :s c= 1.094117885, 1.505924080, 31.5959300 :s c= 1.770319930, 0.5752118150, 31.5959300 :s c= 1.094117885, -1.505924080, 31.5959300 :s c= 1.770319930, -0.5752118150, 31.5959300 :s c= 0.0000000000, 1.861424530, 31.5959300 :s c= -1.094117885, 1.505924080, 31.5959300 :s c= 0.0000000000, -1.861424530, 31.5959300 :s c= -1.094117885, -1.505924080, 31.5959300 :s c= -1.770319930, 0.5752118150, 31.5959300 :s c= -1.770319930, -0.5752118150, 31.5959300 :s c= 0.6048134900, 1.861424530, 32.6609300 :s c= 0.6048134900, -1.861424530, 32.6609300 :s c= 1.957217580, 0.0000000000, 32.6609300 :s c= -1.583422280, 1.150423630, 32.6609300 :s c= -1.583422280, -1.150423630, 32.6609300 :s c= 1.094117885, 1.505924080, 33.7259300 :s c= 0.0000000000, 1.861424530, 33.7259300 :s c= 1.094117885, -1.505924080, 33.7259300 :s c= 0.0000000000, -1.861424530, 33.7259300 :s c= 1.770319930, 0.5752118150, 33.7259300 :s c= 1.770319930, -0.5752118150, 33.7259300 :s c= -1.094117885, 1.505924080, 33.7259300 :s c= -1.770319930, 0.5752118150, 33.7259300 :s c= -1.094117885, -1.505924080, 33.7259300 :s c= -1.770319930, -0.5752118150, 33.7259300 :s c= 1.583422280, 1.150423630, 29.82093000 :pz :z= 1.583422280, 1.150423630, 0.0000000 :x=0,0,1 c= 1.583422280, -1.150423630, 29.82093000 :pz :z= 1.583422280, -1.150423630, 0.0000000 :x=0,0,1 c= -0.60481349, 1.861424530, 29.82093000 :pz :z= -0.60481349, 1.861424530, 0.0000000 :x=0,0,1 c= -0.60481349, -1.86142453, 29.82093000 :pz :z= -0.60481349, -1.86142453, 0.0000000 :x=0,0,1 c= -1.95721758, 0.000000000, 29.82093000 :pz :z= -1.95721758, 0.000000000, 0.0000000 :x=0,0,1 c= 1.583422280, 1.150423630, 31.24093000 :pz :z= 1.583422280, 1.150423630, 0.0000000 :x=0,0,1 c= 1.583422280, -1.150423630, 31.24093000 :pz :z= 1.583422280, -1.150423630, 0.0000000 :x=0,0,1 c= -0.60481349, 1.861424530, 31.24093000 :pz :z= -0.60481349, 1.861424530, 0.0000000 :x=0,0,1 c= -0.60481349, -1.86142453, 31.24093000 :pz :z= -0.60481349, -1.86142453, 0.0000000 :x=0,0,1 c= -1.95721758, 0.000000000, 31.24093000 :pz :z= -1.95721758, 0.000000000, 0.0000000 :x=0,0,1 c= 0.604813490, 1.861424530, 31.95093000 :pz :z= 0.604813490, 1.861424530, 0.0000000 :x=0,0,1 c= 0.604813490, -1.861424530, 31.95093000 :pz :z= 0.604813490, -1.861424530, 0.0000000 :x=0,0,1 c= 1.957217580, 0.000000000, 31.95093000 :pz :z= 1.957217580, 0.000000000, 0.0000000 :x=0,0,1 c= -1.58342228, 1.150423630, 31.95093000 :pz :z= -1.58342228, 1.150423630, 0.0000000 :x=0,0,1 c= -1.58342228, -1.15042363, 31.95093000 :pz :z= -1.58342228, -1.15042363, 0.0000000 :x=0,0,1 c= 0.604813490, 1.861424530, 33.37093000 :pz :z= 0.604813490, 1.861424530, 0.0000000 :x=0,0,1 c= 0.604813490, -1.861424530, 33.37093000 :pz :z= 0.604813490, -1.861424530, 0.0000000 :x=0,0,1 c= 1.957217580, 0.000000000, 33.37093000 :pz :z= 1.957217580, 0.000000000, 0.0000000 :x=0,0,1 c= -1.58342228, 1.150423630, 33.37093000 :pz :z= -1.58342228, 1.150423630, 0.0000000 :x=0,0,1 c= -1.58342228, -1.15042363, 33.37093000 :pz :z= -1.58342228, -1.15042363, 0.0000000 :x=0,0,1 c= 1.583422280, 1.150423630, 34.7909300 :s c= 1.583422280, -1.150423630, 34.7909300 :s c=-0.6048134900, 1.861424530, 34.7909300 :s c=-0.6048134900, -1.861424530, 34.7909300 :s c= -1.957217580, 0.0000000000, 34.7909300 :s c= 1.094117885, 1.505924080, 35.8559300 :s c= 1.770319930, 0.5752118150, 35.8559300 :s c= 1.094117885, -1.505924080, 35.8559300 :s c= 1.770319930, -0.5752118150, 35.8559300 :s c= 0.0000000000, 1.861424530, 35.8559300 :s c= -1.094117885, 1.505924080, 35.8559300 :s c= 0.0000000000, -1.861424530, 35.8559300 :s c= -1.094117885, -1.505924080, 35.8559300 :s c= -1.770319930, 0.5752118150, 35.8559300 :s c= -1.770319930, -0.5752118150, 35.8559300 :s c= 0.6048134900, 1.861424530, 36.9209300 :s c= 0.6048134900, -1.861424530, 36.9209300 :s c= 1.957217580, 0.0000000000, 36.9209300 :s c= -1.583422280, 1.150423630, 36.9209300 :s c= -1.583422280, -1.150423630, 36.9209300 :s c= 1.094117885, 1.505924080, 37.9859300 :s c= 0.0000000000, 1.861424530, 37.9859300 :s c= 1.094117885, -1.505924080, 37.9859300 :s c= 0.0000000000, -1.861424530, 37.9859300 :s c= 1.770319930, 0.5752118150, 37.9859300 :s c= 1.770319930, -0.5752118150, 37.9859300 :s c= -1.094117885, 1.505924080, 37.9859300 :s c= -1.770319930, 0.5752118150, 37.9859300 :s c= -1.094117885, -1.505924080, 37.9859300 :s c= -1.770319930, -0.5752118150, 37.9859300 :s c= 1.583422280, 1.150423630, 34.08093000 :pz :z= 1.583422280, 1.150423630, 0.0000000 :x=0,0,1 c= 1.583422280, -1.150423630, 34.08093000 :pz :z= 1.583422280, -1.150423630, 0.0000000 :x=0,0,1 c= -0.60481349, 1.861424530, 34.08093000 :pz :z= -0.60481349, 1.861424530, 0.0000000 :x=0,0,1 c= -0.60481349, -1.86142453, 34.08093000 :pz :z= -0.60481349, -1.86142453, 0.0000000 :x=0,0,1 c= -1.95721758, 0.000000000, 34.08093000 :pz :z= -1.95721758, 0.000000000, 0.0000000 :x=0,0,1 c= 1.583422280, 1.150423630, 35.50093000 :pz :z= 1.583422280, 1.150423630, 0.0000000 :x=0,0,1 c= 1.583422280, -1.150423630, 35.50093000 :pz :z= 1.583422280, -1.150423630, 0.0000000 :x=0,0,1 c= -0.60481349, 1.861424530, 35.50093000 :pz :z= -0.60481349, 1.861424530, 0.0000000 :x=0,0,1 c= -0.60481349, -1.86142453, 35.50093000 :pz :z= -0.60481349, -1.86142453, 0.0000000 :x=0,0,1 c= -1.95721758, 0.000000000, 35.50093000 :pz :z= -1.95721758, 0.000000000, 0.0000000 :x=0,0,1 c= 0.604813490, 1.861424530, 36.21093000 :pz :z= 0.604813490, 1.861424530, 0.0000000 :x=0,0,1 c= 0.604813490, -1.861424530, 36.21093000 :pz :z= 0.604813490, -1.861424530, 0.0000000 :x=0,0,1 c= 1.957217580, 0.000000000, 36.21093000 :pz :z= 1.957217580, 0.000000000, 0.0000000 :x=0,0,1 c= -1.58342228, 1.150423630, 36.21093000 :pz :z= -1.58342228, 1.150423630, 0.0000000 :x=0,0,1 c= -1.58342228, -1.15042363, 36.21093000 :pz :z= -1.58342228, -1.15042363, 0.0000000 :x=0,0,1 c= 0.604813490, 1.861424530, 37.63093000 :pz :z= 0.604813490, 1.861424530, 0.0000000 :x=0,0,1 c= 0.604813490, -1.861424530, 37.63093000 :pz :z= 0.604813490, -1.861424530, 0.0000000 :x=0,0,1 c= 1.957217580, 0.000000000, 37.63093000 :pz :z= 1.957217580, 0.000000000, 0.0000000 :x=0,0,1 c= -1.58342228, 1.150423630, 37.63093000 :pz :z= -1.58342228, 1.150423630, 0.0000000 :x=0,0,1 c= -1.58342228, -1.15042363, 37.63093000 :pz :z= -1.58342228, -1.15042363, 0.0000000 :x=0,0,1 c= 1.583422280, 1.150423630, 39.0509300 :s c= 1.583422280, -1.150423630, 39.0509300 :s c=-0.6048134900, 1.861424530, 39.0509300 :s c=-0.6048134900, -1.861424530, 39.0509300 :s c= -1.957217580, 0.0000000000, 39.0509300 :s c= 1.094117885, 1.505924080, 40.1159300 :s c= 1.770319930, 0.5752118150, 40.1159300 :s c= 1.094117885, -1.505924080, 40.1159300 :s c= 1.770319930, -0.5752118150, 40.1159300 :s c= 0.0000000000, 1.861424530, 40.1159300 :s c= -1.094117885, 1.505924080, 40.1159300 :s c= 0.0000000000, -1.861424530, 40.1159300 :s c= -1.094117885, -1.505924080, 40.1159300 :s c= -1.770319930, 0.5752118150, 40.1159300 :s c= -1.770319930, -0.5752118150, 40.1159300 :s c= 0.6048134900, 1.861424530, 41.1809300 :s c= 0.6048134900, -1.861424530, 41.1809300 :s c= 1.957217580, 0.0000000000, 41.1809300 :s c= -1.583422280, 1.150423630, 41.1809300 :s c= -1.583422280, -1.150423630, 41.1809300 :s c= 1.094117885, 1.505924080, 42.2459300 :s c= 0.0000000000, 1.861424530, 42.2459300 :s c= 1.094117885, -1.505924080, 42.2459300 :s c= 0.0000000000, -1.861424530, 42.2459300 :s c= 1.770319930, 0.5752118150, 42.2459300 :s c= 1.770319930, -0.5752118150, 42.2459300 :s c= -1.094117885, 1.505924080, 42.2459300 :s c= -1.770319930, 0.5752118150, 42.2459300 :s c= -1.094117885, -1.505924080, 42.2459300 :s c= -1.770319930, -0.5752118150, 42.2459300 :s c= 1.583422280, 1.150423630, 38.34093000 :pz :z= 1.583422280, 1.150423630, 0.0000000 :x=0,0,1 c= 1.583422280, -1.150423630, 38.34093000 :pz :z= 1.583422280, -1.150423630, 0.0000000 :x=0,0,1 c= -0.60481349, 1.861424530, 38.34093000 :pz :z= -0.60481349, 1.861424530, 0.0000000 :x=0,0,1 c= -0.60481349, -1.86142453, 38.34093000 :pz :z= -0.60481349, -1.86142453, 0.0000000 :x=0,0,1 c= -1.95721758, 0.000000000, 38.34093000 :pz :z= -1.95721758, 0.000000000, 0.0000000 :x=0,0,1 c= 1.583422280, 1.150423630, 39.76093000 :pz :z= 1.583422280, 1.150423630, 0.0000000 :x=0,0,1 c= 1.583422280, -1.150423630, 39.76093000 :pz :z= 1.583422280, -1.150423630, 0.0000000 :x=0,0,1 c= -0.60481349, 1.861424530, 39.76093000 :pz :z= -0.60481349, 1.861424530, 0.0000000 :x=0,0,1 c= -0.60481349, -1.86142453, 39.76093000 :pz :z= -0.60481349, -1.86142453, 0.0000000 :x=0,0,1 c= -1.95721758, 0.000000000, 39.76093000 :pz :z= -1.95721758, 0.000000000, 0.0000000 :x=0,0,1 c= 0.604813490, 1.861424530, 40.47093000 :pz :z= 0.604813490, 1.861424530, 0.0000000 :x=0,0,1 c= 0.604813490, -1.861424530, 40.47093000 :pz :z= 0.604813490, -1.861424530, 0.0000000 :x=0,0,1 c= 1.957217580, 0.000000000, 40.47093000 :pz :z= 1.957217580, 0.000000000, 0.0000000 :x=0,0,1 c= -1.58342228, 1.150423630, 40.47093000 :pz :z= -1.58342228, 1.150423630, 0.0000000 :x=0,0,1 c= -1.58342228, -1.15042363, 40.47093000 :pz :z= -1.58342228, -1.15042363, 0.0000000 :x=0,0,1 c= 0.604813490, 1.861424530, 41.89093000 :pz :z= 0.604813490, 1.861424530, 0.0000000 :x=0,0,1 c= 0.604813490, -1.861424530, 41.89093000 :pz :z= 0.604813490, -1.861424530, 0.0000000 :x=0,0,1 c= 1.957217580, 0.000000000, 41.89093000 :pz :z= 1.957217580, 0.000000000, 0.0000000 :x=0,0,1 c= -1.58342228, 1.150423630, 41.89093000 :pz :z= -1.58342228, 1.150423630, 0.0000000 :x=0,0,1 c= -1.58342228, -1.15042363, 41.89093000 :pz :z= -1.58342228, -1.15042363, 0.0000000 :x=0,0,1 c= 1.583422280, 1.150423630, 43.3109300 :s c= 1.583422280, -1.150423630, 43.3109300 :s c=-0.6048134900, 1.861424530, 43.3109300 :s c=-0.6048134900, -1.861424530, 43.3109300 :s c= -1.957217580, 0.0000000000, 43.3109300 :s c= 1.094117885, 1.505924080, 44.3759300 :s c= 1.770319930, 0.5752118150, 44.3759300 :s c= 1.094117885, -1.505924080, 44.3759300 :s c= 1.770319930, -0.5752118150, 44.3759300 :s c= 0.0000000000, 1.861424530, 44.3759300 :s c= -1.094117885, 1.505924080, 44.3759300 :s c= 0.0000000000, -1.861424530, 44.3759300 :s c= -1.094117885, -1.505924080, 44.3759300 :s c= -1.770319930, 0.5752118150, 44.3759300 :s c= -1.770319930, -0.5752118150, 44.3759300 :s c= 0.6048134900, 1.861424530, 45.4409300 :s c= 0.6048134900, -1.861424530, 45.4409300 :s c= 1.957217580, 0.0000000000, 45.4409300 :s c= -1.583422280, 1.150423630, 45.4409300 :s c= -1.583422280, -1.150423630, 45.4409300 :s c= 1.094117885, 1.505924080, 46.5059300 :s c= 0.0000000000, 1.861424530, 46.5059300 :s c= 1.094117885, -1.505924080, 46.5059300 :s c= 0.0000000000, -1.861424530, 46.5059300 :s c= 1.770319930, 0.5752118150, 46.5059300 :s c= 1.770319930, -0.5752118150, 46.5059300 :s c= -1.094117885, 1.505924080, 46.5059300 :s c= -1.770319930, 0.5752118150, 46.5059300 :s c= -1.094117885, -1.505924080, 46.5059300 :s c= -1.770319930, -0.5752118150, 46.5059300 :s c= 1.583422280, 1.150423630, 42.60093000 :pz :z= 1.583422280, 1.150423630, 0.0000000 :x=0,0,1 c= 1.583422280, -1.150423630, 42.60093000 :pz :z= 1.583422280, -1.150423630, 0.0000000 :x=0,0,1 c= -0.60481349, 1.861424530, 42.60093000 :pz :z= -0.60481349, 1.861424530, 0.0000000 :x=0,0,1 c= -0.60481349, -1.86142453, 42.60093000 :pz :z= -0.60481349, -1.86142453, 0.0000000 :x=0,0,1 c= -1.95721758, 0.000000000, 42.60093000 :pz :z= -1.95721758, 0.000000000, 0.0000000 :x=0,0,1 c= 1.583422280, 1.150423630, 44.02093000 :pz :z= 1.583422280, 1.150423630, 0.0000000 :x=0,0,1 c= 1.583422280, -1.150423630, 44.02093000 :pz :z= 1.583422280, -1.150423630, 0.0000000 :x=0,0,1 c= -0.60481349, 1.861424530, 44.02093000 :pz :z= -0.60481349, 1.861424530, 0.0000000 :x=0,0,1 c= -0.60481349, -1.86142453, 44.02093000 :pz :z= -0.60481349, -1.86142453, 0.0000000 :x=0,0,1 c= -1.95721758, 0.000000000, 44.02093000 :pz :z= -1.95721758, 0.000000000, 0.0000000 :x=0,0,1 c= 0.604813490, 1.861424530, 44.73093000 :pz :z= 0.604813490, 1.861424530, 0.0000000 :x=0,0,1 c= 0.604813490, -1.86142453, 44.73093000 :pz :z= 0.604813490, -1.86142453, 0.0000000 :x=0,0,1 c= 1.957217580, 0.000000000, 44.73093000 :pz :z= 1.957217580, 0.000000000, 0.0000000 :x=0,0,1 c= -1.58342228, 1.150423630, 44.73093000 :pz :z= -1.58342228, 1.150423630, 0.0000000 :x=0,0,1 c= -1.58342228, -1.15042363, 44.73093000 :pz :z= -1.58342228, -1.15042363, 0.0000000 :x=0,0,1 c= 0.604813490, 1.861424530, 46.15093000 :pz :z= 0.604813490, 1.861424530, 0.0000000 :x=0,0,1 c= 0.604813490, -1.86142453, 46.15093000 :pz :z= 0.604813490, -1.86142453, 0.0000000 :x=0,0,1 c= 1.957217580, 0.000000000, 46.15093000 :pz :z= 1.957217580, 0.000000000, 0.0000000 :x=0,0,1 c= -1.58342228, 1.150423630, 46.15093000 :pz :z= -1.58342228, 1.150423630, 0.0000000 :x=0,0,1 c= -1.58342228, -1.15042363, 46.15093000 :pz :z= -1.58342228, -1.15042363, 0.0000000 :x=0,0,1 end projections pw2wan: &inputpp outdir = './' prefix = 'cpd' seedname = 'cpd' write_mmn = .true. write_amn = .true. write_unkg = .true. / -------------- next part 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URL: From pmoreira at ifi.unicamp.br Tue Jul 17 20:07:10 2012 From: pmoreira at ifi.unicamp.br (Pedro Augusto F. P. Moreira) Date: Tue, 17 Jul 2012 15:07:10 -0300 Subject: [Wannier] different dipole moments due to molecule translation In-Reply-To: <4FF54A56.2080906@epfl.ch> References: <4FEE18C6.5090906@ifi.unicamp.br> <4FF1EB79.8080507@ifi.unicamp.br> <4FF54A56.2080906@epfl.ch> Message-ID: <5005A9CE.60803@ifi.unicamp.br> Dear all. I am trying to calculate electric dipole moments of an isolated water molecule through Wannier functions (Wannier90 and QE). Basically, I want to reproduce the results on Silvestrelli & Parrinello, 1999 - J Chem Phys. Their computations were performed at the Gamma point only of the Brillouin zone, with a plane-wave cutoff of 70 Ry and a BLYP density functional. The monomer was optimized in a cubic supercell of side 10.6 ?. They found a dipole moment of 1.87 D. I used the same description in two simulations. However, in one of them, the water molecule were translated by 5.0 ? at z-direction in the beginning of the computations. That is the only difference between the simulations. I provide the inputs and the main results attached to the e-mail. My WF calculations followed steps below: 1) pw.x < h2o.relax > relax.out 2) pw.x < h2o.nscf > nscf.out 3) wannier90.x -pp h2o 4) pw2wannier90.x < h2o.pw2wan > pw2wan.out 5) wannier90.x h2o In the centered-molecule simulation, I found 1.8559 D, which I can say this value agrees with the paper one. While, in the translated-molecule simulation, I found 103.4 D. The difference is enormous for two very similar simulations. I cannot explain so great difference due to a translation that is lesser than the supercell side. I would be pleased if someone could confirm my results. The attached files with the characters '_tr' are of the translated-molecule simulation. Cheers, Pedro Moreira -------------------------------- IFGW - Unicamp - Brazil -------------- next part -------------- An HTML attachment was scrubbed... URL: -------------- next part -------------- &control calculation='nscf', restart_mode='from_scratch', pseudo_dir='/home/pedro/Documentos/espresso-5.0/pseudo', outdir='/home/pedro/Documentos/espresso-5.0/exec1', prefix='h2o', tprnfor = .true., nstep = 500, forc_conv_thr = 1.9e-4, / &system ibrav = 0, nosym=.true., nat = 3, ntyp = 2, ecutwfc = 70.0, ecutrho = 700.0, / &electrons electron_maxstep = 500, / &ions / ATOMIC_SPECIES H 1.00790 H.blyp-van_ak.UPF O 15.9994 O.blyp-van_ak.UPF ATOMIC_POSITIONS angstrom O 0.000000336 -0.000000099 0.015649008 H 0.774616719 -0.000000049 0.612175317 H -0.774617055 0.000000148 0.612175675 CELL_PARAMETERS angstrom 10.6 0.00 0.00 0.00 10.6 0.00 0.00 0.00 10.6 K_POINTS crystal 1 0.00000000 0.00000000 0.00000000 1.000000e+00 -------------- next part -------------- &inputpp outdir = './' prefix = 'h2o' seedname = 'h2o' spin_component = 'none' write_mmn = .true. write_amn = .true. write_unk = .false. / -------------- next part -------------- &control calculation='relax', restart_mode='from_scratch', pseudo_dir='/home/pedro/Documentos/espresso-5.0/pseudo', outdir='/home/pedro/Documentos/espresso-5.0/exec1', prefix='h2o', tprnfor = .true., nstep = 500, forc_conv_thr = 1.9e-4, tefield=.true. dipfield=.true. / &system ibrav = 0, nat = 3, ntyp = 2, ecutwfc = 70.0, ecutrho = 700.0, edir=3 eamp=0.D0 eopreg=0.1 emaxpos=0.5 / &electrons electron_maxstep = 500, / &ions / ATOMIC_SPECIES H 1.00790 H.blyp-van_ak.UPF O 15.9994 O.blyp-van_ak.UPF ATOMIC_POSITIONS angstrom O 0.0 0.0 0.0 H 0.77 0.0 0.62 H -0.77 0.0 0.62 CELL_PARAMETERS angstrom 10.6 0.00 0.00 0.00 10.6 0.00 0.00 0.00 10.6 K_POINTS crystal 1 0.00000000 0.00000000 0.00000000 1.000000e+00 -------------- next part -------------- num_wann = 4 num_iter = 200 begin atoms_cart O 0.000000336 -0.000000099 0.015649008 H 0.774616719 -0.000000049 0.612175317 H -0.774617055 0.000000148 0.612175675 end atoms_cart begin projections random O:sp3 end projections begin unit_cell_cart 10.6 0.00 0.00 0.00 10.6 0.00 0.00 0.00 10.6 end unit_cell_cart mp_grid : 1 1 1 gamma_only : true begin kpoints 0.00000000 0.00000000 0.00000000 1.000000e+00 end kpoints -------------- next part -------------- +---------------------------------------------------+ | | | 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 17Jul2012 at 14:43:37 | +---------------------------------------------------+ ------ SYSTEM ------ Lattice Vectors (Ang) a_1 10.600000 0.000000 0.000000 a_2 0.000000 10.600000 0.000000 a_3 0.000000 0.000000 10.600000 Unit Cell Volume: 1191.01600 (Ang^3) Reciprocal-Space Vectors (Ang^-1) b_1 0.592753 0.000000 0.000000 b_2 0.000000 0.592753 0.000000 b_3 0.000000 0.000000 0.592753 *----------------------------------------------------------------------------* | Site Fractional Coordinate Cartesian Coordinate (Ang) | +----------------------------------------------------------------------------+ | O 1 0.00000 -0.00000 0.00148 | 0.00000 -0.00000 0.01565 | | H 1 0.07308 -0.00000 0.05775 | 0.77462 -0.00000 0.61218 | | H 2 -0.07308 0.00000 0.05775 | -0.77462 0.00000 0.61218 | *----------------------------------------------------------------------------* ------------ K-POINT GRID ------------ Grid size = 1 x 1 x 1 Total points = 1 *---------------------------------- MAIN ------------------------------------* | Number of Wannier Functions : 4 | | Number of input Bloch states : 4 | | 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 : T | *----------------------------------------------------------------------------* *------------------------------- WANNIERISE ---------------------------------* | Total number of iterations : 200 | | Number of CG steps before reset : 5 | | Trial step length for line search : 2.000 | | Convergence tolerence : 0.100E-09 | | Convergence window : -1 | | Iterations between writing output : 1 | | Iterations between backing up to disk : 100 | | Write r^2_nm to file : F | | Write xyz WF centres to file : F | | Use guiding centre to control phases : F | *----------------------------------------------------------------------------* Time to read parameters 0.000 (sec) *---------------------------------- K-MESH ----------------------------------* +----------------------------------------------------------------------------+ | Distance to Nearest-Neighbour Shells | | ------------------------------------ | | Shell Distance (Ang^-1) Multiplicity | | ----- ----------------- ------------ | | 1 0.592753 6 | | 2 0.838280 12 | | 3 1.026679 8 | | 4 1.185507 6 | | 5 1.325437 24 | | 6 1.451943 24 | | 7 1.676560 12 | | 8 1.778260 30 | | 9 1.874451 24 | | 10 1.965940 24 | | 11 2.053358 8 | | 12 2.137203 24 | +----------------------------------------------------------------------------+ | The b-vectors are chosen automatically | | The following shells are used: 1 | +----------------------------------------------------------------------------+ | Shell # Nearest-Neighbours | | ----- -------------------- | | 1 6 | +----------------------------------------------------------------------------+ | 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 0.592753 0.000000 0.000000 1.423056 | | 2 0.000000 0.592753 0.000000 1.423056 | | 3 0.000000 0.000000 0.592753 1.423056 | | 4 0.000000 0.000000 -0.592753 1.423056 | | 5 0.000000 -0.592753 0.000000 1.423056 | | 6 -0.592753 0.000000 0.000000 1.423056 | +----------------------------------------------------------------------------+ | b_k Directions (Ang^-1) | | ----------------------- | | No. x y z | | --- -------------------------------- | | 1 0.592753 0.000000 0.000000 | | 2 0.000000 0.592753 0.000000 | | 3 0.000000 0.000000 0.592753 | +----------------------------------------------------------------------------+ +----------------------------------------------------------------------------+ | Gamma-point: number of the b-vectors is reduced by half | +----------------------------------------------------------------------------+ | b_k Vectors (Ang^-1) and Weights (Ang^2) | | ---------------------------------------- | | No. b_k(x) b_k(y) b_k(z) w_b | | --- -------------------------------- -------- | | 1 0.592753 0.000000 0.000000 2.846112 | | 2 0.000000 0.592753 0.000000 2.846112 | | 3 0.000000 0.000000 0.592753 2.846112 | +----------------------------------------------------------------------------+ *============================================================================* | MEMORY ESTIMATE | | Maximum RAM allocated during each phase of the calculation | *============================================================================* | Wannierise: 0.01 Mb | *----------------------------------------------------------------------------* Starting a new Wannier90 calculation ... Time to get kmesh 0.020 (sec) Reading overlaps from h2o.mmn : Created on 17Jul2012 at 14:42:45 Reading projections from h2o.amn : Created on 17Jul2012 at 14:42:24 Time to read overlaps 0.000 (sec) Writing checkpoint file h2o.chk... done *------------------------------- WANNIERISE ---------------------------------* +--------------------------------------------------------------------+<-- CONV | Iter Delta Spread RMS Gradient Spread (Ang^2) Time |<-- CONV +--------------------------------------------------------------------+<-- CONV ------------------------------------------------------------------------------ Initial State WF centre and spread 1 ( 0.237304, 0.080813, 0.301541 ) 0.56584071 WF centre and spread 2 ( 0.093756, -0.081401, -0.069219 ) 0.62925728 WF centre and spread 3 ( -0.093756, 0.081400, -0.069223 ) 0.62924566 WF centre and spread 4 ( -0.237307, -0.080813, 0.301544 ) 0.56584546 Sum of centres and spreads ( -0.000003, -0.000001, 0.464643 ) 2.39018910 0 0.239E+01 2.3901891035 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.5886162 O_TOT= 2.3901891 <-- SPRD ------------------------------------------------------------------------------ Cycle: 1 WF centre and spread 1 ( 0.318263, -0.035426, 0.359137 ) 0.49748055 WF centre and spread 2 ( 0.013289, 0.029988, 0.067488 ) 0.66546918 WF centre and spread 3 ( -0.006131, -0.010737, -0.278285 ) 0.50439561 WF centre and spread 4 ( -0.329277, 0.017448, 0.313976 ) 0.55736542 Sum of centres and spreads ( -0.003856, 0.001273, 0.462316 ) 2.22471077 1 -0.165E+00 2.2247107689 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.4231379 O_TOT= 2.2247108 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.1654783E+00 O_TOT= -0.1654783E+00 <-- DLTA ------------------------------------------------------------------------------ Cycle: 2 WF centre and spread 1 ( 0.319203, 0.012724, 0.307646 ) 0.57613049 WF centre and spread 2 ( 0.006957, -0.126166, -0.043992 ) 0.60525372 WF centre and spread 3 ( -0.008961, 0.102832, -0.179524 ) 0.55976459 WF centre and spread 4 ( -0.312966, 0.008112, 0.381325 ) 0.50568709 Sum of centres and spreads ( 0.004234, -0.002498, 0.465455 ) 2.24683589 2 0.221E-01 2.2468358898 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.4452630 O_TOT= 2.2468359 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2212512E-01 O_TOT= 0.2212512E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 3 WF centre and spread 1 ( 0.320312, -0.012148, 0.377395 ) 0.48766575 WF centre and spread 2 ( 0.004605, 0.040807, 0.050674 ) 0.66035774 WF centre and spread 3 ( -0.001736, -0.037667, -0.270392 ) 0.50725776 WF centre and spread 4 ( -0.327807, 0.010676, 0.305074 ) 0.56674585 Sum of centres and spreads ( -0.004626, 0.001668, 0.462751 ) 2.22202709 3 -0.248E-01 2.2220270922 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.4204542 O_TOT= 2.2220271 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2480880E-01 O_TOT= -0.2480880E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 4 WF centre and spread 1 ( 0.305285, -0.017371, 0.303159 ) 0.59164272 WF centre and spread 2 ( -0.022709, -0.099136, -0.003089 ) 0.63679927 WF centre and spread 3 ( 0.023132, 0.094012, -0.219187 ) 0.51864935 WF centre and spread 4 ( -0.301113, 0.019898, 0.385130 ) 0.50669543 Sum of centres and spreads ( 0.004595, -0.002597, 0.466013 ) 2.25378677 4 0.318E-01 2.2537867663 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.4522139 O_TOT= 2.2537868 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.3175967E-01 O_TOT= 0.3175967E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 5 WF centre and spread 1 ( 0.320839, -0.005495, 0.378747 ) 0.48388136 WF centre and spread 2 ( 0.003373, 0.056707, 0.036373 ) 0.65670130 WF centre and spread 3 ( -0.001940, -0.056233, -0.255731 ) 0.51805821 WF centre and spread 4 ( -0.327163, 0.007135, 0.303462 ) 0.56922374 Sum of centres and spreads ( -0.004890, 0.002115, 0.462852 ) 2.22786461 5 -0.259E-01 2.2278646050 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.4262917 O_TOT= 2.2278646 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2592216E-01 O_TOT= -0.2592216E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 6 WF centre and spread 1 ( 0.296359, -0.020567, 0.299525 ) 0.60020499 WF centre and spread 2 ( -0.024909, -0.085449, 0.022602 ) 0.64780421 WF centre and spread 3 ( 0.028916, 0.078053, -0.241483 ) 0.50217028 WF centre and spread 4 ( -0.295796, 0.025278, 0.385329 ) 0.50706202 Sum of centres and spreads ( 0.004571, -0.002684, 0.465974 ) 2.25724149 6 0.294E-01 2.2572414901 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.4556686 O_TOT= 2.2572415 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2937689E-01 O_TOT= 0.2937689E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 7 WF centre and spread 1 ( 0.319890, -0.004199, 0.379770 ) 0.48343626 WF centre and spread 2 ( 0.003943, 0.073064, 0.017810 ) 0.65133247 WF centre and spread 3 ( -0.001683, -0.072969, -0.236616 ) 0.53014617 WF centre and spread 4 ( -0.327145, 0.006473, 0.302206 ) 0.56981060 Sum of centres and spreads ( -0.004995, 0.002368, 0.463169 ) 2.23472550 7 -0.225E-01 2.2347255033 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.4331526 O_TOT= 2.2347255 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2251599E-01 O_TOT= -0.2251599E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 8 WF centre and spread 1 ( 0.297055, -0.018069, 0.301746 ) 0.60020344 WF centre and spread 2 ( -0.024161, -0.077445, 0.038318 ) 0.65152270 WF centre and spread 3 ( 0.026892, 0.063877, -0.256887 ) 0.49264033 WF centre and spread 4 ( -0.295115, 0.028901, 0.382621 ) 0.50821189 Sum of centres and spreads ( 0.004671, -0.002736, 0.465798 ) 2.25257835 8 0.179E-01 2.2525783508 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.4510055 O_TOT= 2.2525784 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.1785285E-01 O_TOT= 0.1785285E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 9 WF centre and spread 1 ( 0.319124, -0.004253, 0.380453 ) 0.48354601 WF centre and spread 2 ( 0.004979, 0.086512, -0.003608 ) 0.64430774 WF centre and spread 3 ( -0.001649, -0.086303, -0.214636 ) 0.54359603 WF centre and spread 4 ( -0.327498, 0.006366, 0.301278 ) 0.56964770 Sum of centres and spreads ( -0.005044, 0.002322, 0.463487 ) 2.24109748 9 -0.115E-01 2.2410974792 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.4395246 O_TOT= 2.2410975 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.1148087E-01 O_TOT= -0.1148087E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 10 WF centre and spread 1 ( 0.299088, -0.015257, 0.304204 ) 0.59874494 WF centre and spread 2 ( -0.022731, -0.069775, 0.049509 ) 0.65417117 WF centre and spread 3 ( 0.024146, 0.050932, -0.267838 ) 0.48591015 WF centre and spread 4 ( -0.295752, 0.031440, 0.379728 ) 0.50888977 Sum of centres and spreads ( 0.004751, -0.002659, 0.465603 ) 2.24771603 10 0.662E-02 2.2477160311 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.4461431 O_TOT= 2.2477160 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.6618552E-02 O_TOT= 0.6618552E-02 <-- DLTA ------------------------------------------------------------------------------ Cycle: 11 WF centre and spread 1 ( 0.318483, -0.004794, 0.380937 ) 0.48362072 WF centre and spread 2 ( 0.006300, 0.097457, -0.028939 ) 0.63515184 WF centre and spread 3 ( -0.001901, -0.097097, -0.188612 ) 0.55906935 WF centre and spread 4 ( -0.327965, 0.006410, 0.300379 ) 0.56927831 Sum of centres and spreads ( -0.005083, 0.001975, 0.463766 ) 2.24712022 11 -0.596E-03 2.2471202241 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.4455473 O_TOT= 2.2471202 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.5958071E-03 O_TOT= -0.5958071E-03 <-- DLTA ------------------------------------------------------------------------------ Cycle: 12 WF centre and spread 1 ( 0.301100, -0.012609, 0.306241 ) 0.59711015 WF centre and spread 2 ( -0.020555, -0.060509, 0.058329 ) 0.65698644 WF centre and spread 3 ( 0.021407, 0.037552, -0.276301 ) 0.48045885 WF centre and spread 4 ( -0.297153, 0.033125, 0.377147 ) 0.50882450 Sum of centres and spreads ( 0.004799, -0.002440, 0.465416 ) 2.24337994 12 -0.374E-02 2.2433799405 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.4418070 O_TOT= 2.2433799 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.3740284E-02 O_TOT= -0.3740284E-02 <-- DLTA ------------------------------------------------------------------------------ Cycle: 13 WF centre and spread 1 ( 0.317894, -0.005531, 0.381324 ) 0.48368423 WF centre and spread 2 ( -0.004596, -0.107346, -0.152535 ) 0.57749110 WF centre and spread 3 ( 0.003126, 0.111818, -0.068314 ) 0.61433003 WF centre and spread 4 ( -0.321569, 0.002367, 0.303906 ) 0.57715493 Sum of centres and spreads ( -0.005146, 0.001308, 0.464381 ) 2.25266028 13 0.928E-02 2.2526602830 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.4510874 O_TOT= 2.2526603 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.9280342E-02 O_TOT= 0.9280342E-02 <-- DLTA ------------------------------------------------------------------------------ Cycle: 14 WF centre and spread 1 ( 0.306045, -0.004787, 0.306803 ) 0.59408620 WF centre and spread 2 ( 0.012558, 0.024015, -0.283236 ) 0.47687435 WF centre and spread 3 ( -0.014056, -0.052391, 0.063596 ) 0.65769403 WF centre and spread 4 ( -0.299448, 0.030906, 0.377968 ) 0.50750678 Sum of centres and spreads ( 0.005099, -0.002256, 0.465132 ) 2.23616137 14 -0.165E-01 2.2361613664 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.4345885 O_TOT= 2.2361614 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.1649892E-01 O_TOT= -0.1649892E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 15 WF centre and spread 1 ( 0.316763, -0.012372, 0.380193 ) 0.48360673 WF centre and spread 2 ( -0.008165, -0.095755, -0.188559 ) 0.56055428 WF centre and spread 3 ( 0.006414, 0.106757, -0.031588 ) 0.62661048 WF centre and spread 4 ( -0.320227, 0.003712, 0.303916 ) 0.57871953 Sum of centres and spreads ( -0.005215, 0.002342, 0.463962 ) 2.24949102 15 0.133E-01 2.2494910155 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.4479181 O_TOT= 2.2494910 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.1332965E-01 O_TOT= 0.1332965E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 16 WF centre and spread 1 ( 0.306379, -0.007220, 0.305735 ) 0.59364461 WF centre and spread 2 ( 0.012722, 0.046785, -0.272851 ) 0.48402926 WF centre and spread 3 ( -0.016247, -0.069814, 0.051061 ) 0.65190440 WF centre and spread 4 ( -0.297759, 0.027445, 0.381478 ) 0.50923881 Sum of centres and spreads ( 0.005094, -0.002803, 0.465423 ) 2.23881708 16 -0.107E-01 2.2388170821 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.4372442 O_TOT= 2.2388171 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.1067393E-01 O_TOT= -0.1067393E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 17 WF centre and spread 1 ( 0.319109, -0.009581, 0.379163 ) 0.48336607 WF centre and spread 2 ( -0.006297, -0.083624, -0.218232 ) 0.54222831 WF centre and spread 3 ( 0.004661, 0.092546, -0.002125 ) 0.63975066 WF centre and spread 4 ( -0.322550, 0.003338, 0.304749 ) 0.57551712 Sum of centres and spreads ( -0.005077, 0.002680, 0.463555 ) 2.24086216 17 0.205E-02 2.2408621618 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.4392893 O_TOT= 2.2408622 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2045080E-02 O_TOT= 0.2045080E-02 <-- DLTA ------------------------------------------------------------------------------ Cycle: 18 WF centre and spread 1 ( 0.304549, -0.009699, 0.305418 ) 0.59501783 WF centre and spread 2 ( 0.016457, 0.067637, -0.256264 ) 0.49317922 WF centre and spread 3 ( -0.018379, -0.085004, 0.033421 ) 0.64535339 WF centre and spread 4 ( -0.297698, 0.024011, 0.383368 ) 0.51088193 Sum of centres and spreads ( 0.004930, -0.003056, 0.465942 ) 2.24443237 18 0.357E-02 2.2444323692 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.4428595 O_TOT= 2.2444324 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.3570207E-02 O_TOT= 0.3570207E-02 <-- DLTA ------------------------------------------------------------------------------ Cycle: 19 WF centre and spread 1 ( 0.320658, -0.006574, 0.378679 ) 0.48383931 WF centre and spread 2 ( -0.004078, -0.070807, -0.239730 ) 0.52786108 WF centre and spread 3 ( 0.003306, 0.076446, 0.019092 ) 0.64899840 WF centre and spread 4 ( -0.324830, 0.003524, 0.305213 ) 0.57235711 Sum of centres and spreads ( -0.004945, 0.002589, 0.463253 ) 2.23305590 19 -0.114E-01 2.2330559024 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.4314830 O_TOT= 2.2330559 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.1137647E-01 O_TOT= -0.1137647E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 20 WF centre and spread 1 ( 0.302674, -0.012440, 0.304706 ) 0.59623535 WF centre and spread 2 ( 0.020511, 0.085836, -0.234946 ) 0.50483362 WF centre and spread 3 ( -0.019389, -0.096029, 0.011501 ) 0.63881697 WF centre and spread 4 ( -0.299066, 0.019696, 0.385124 ) 0.51075399 Sum of centres and spreads ( 0.004731, -0.002937, 0.466384 ) 2.25063992 20 0.176E-01 2.2506399213 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.4490670 O_TOT= 2.2506399 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.1758402E-01 O_TOT= 0.1758402E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 21 WF centre and spread 1 ( 0.321040, -0.003852, 0.378927 ) 0.48491058 WF centre and spread 2 ( -0.001654, -0.057677, -0.255671 ) 0.51644701 WF centre and spread 3 ( 0.002442, 0.059011, 0.034840 ) 0.65568583 WF centre and spread 4 ( -0.326679, 0.004714, 0.304957 ) 0.56982036 Sum of centres and spreads ( -0.004850, 0.002197, 0.463053 ) 2.22686377 21 -0.238E-01 2.2268637737 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.4252909 O_TOT= 2.2268638 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2377615E-01 O_TOT= -0.2377615E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 22 WF centre and spread 1 ( 0.300964, -0.015299, 0.303557 ) 0.59711450 WF centre and spread 2 ( 0.024617, 0.102192, -0.208016 ) 0.51943428 WF centre and spread 3 ( -0.019676, -0.104307, -0.015282 ) 0.63127607 WF centre and spread 4 ( -0.301385, 0.014948, 0.386417 ) 0.50929178 Sum of centres and spreads ( 0.004520, -0.002465, 0.466676 ) 2.25711664 22 0.303E-01 2.2571166412 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.4555437 O_TOT= 2.2571166 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.3025287E-01 O_TOT= 0.3025287E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 23 WF centre and spread 1 ( 0.320614, -0.001880, 0.379572 ) 0.48612698 WF centre and spread 2 ( 0.000533, -0.043256, -0.267961 ) 0.50732255 WF centre and spread 3 ( 0.001610, 0.039802, 0.047155 ) 0.66040086 WF centre and spread 4 ( -0.327547, 0.006903, 0.304149 ) 0.56851582 Sum of centres and spreads ( -0.004790, 0.001569, 0.462915 ) 2.22236621 23 -0.348E-01 2.2223662058 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.4207933 O_TOT= 2.2223662 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.3475044E-01 O_TOT= -0.3475044E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 24 WF centre and spread 1 ( 0.299917, -0.018049, 0.302004 ) 0.59727498 WF centre and spread 2 ( -0.021406, -0.112359, -0.050830 ) 0.61831224 WF centre and spread 3 ( 0.030143, 0.114759, -0.171375 ) 0.54386183 WF centre and spread 4 ( -0.304226, 0.014017, 0.386668 ) 0.50405274 Sum of centres and spreads ( 0.004428, -0.001632, 0.466468 ) 2.26350178 24 0.411E-01 2.2635017806 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.4619289 O_TOT= 2.2635018 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.4113557E-01 O_TOT= 0.4113557E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 25 WF centre and spread 1 ( 0.323090, -0.006392, 0.376254 ) 0.48237083 WF centre and spread 2 ( 0.001693, 0.028133, 0.054272 ) 0.66177332 WF centre and spread 3 ( -0.003031, -0.028672, -0.273184 ) 0.50798125 WF centre and spread 4 ( -0.326543, 0.008104, 0.305002 ) 0.56928019 Sum of centres and spreads ( -0.004791, 0.001173, 0.462344 ) 2.22140558 25 -0.421E-01 2.2214055840 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.4198327 O_TOT= 2.2214056 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.4209620E-01 O_TOT= -0.4209620E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 26 WF centre and spread 1 ( 0.296174, -0.023687, 0.296261 ) 0.59949077 WF centre and spread 2 ( -0.025345, -0.096310, -0.008746 ) 0.63982439 WF centre and spread 3 ( 0.031516, 0.098695, -0.209911 ) 0.52077749 WF centre and spread 4 ( -0.297906, 0.019068, 0.388570 ) 0.50465101 Sum of centres and spreads ( 0.004439, -0.002234, 0.466172 ) 2.26474367 26 0.433E-01 2.2647436679 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.4631708 O_TOT= 2.2647437 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.4333808E-01 O_TOT= 0.4333808E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 27 WF centre and spread 1 ( 0.321221, -0.004602, 0.378435 ) 0.48290044 WF centre and spread 2 ( 0.002707, 0.050512, 0.040811 ) 0.65827976 WF centre and spread 3 ( -0.002168, -0.051121, -0.259921 ) 0.51573756 WF centre and spread 4 ( -0.326678, 0.007145, 0.303387 ) 0.56990389 Sum of centres and spreads ( -0.004918, 0.001934, 0.462712 ) 2.22682165 27 -0.379E-01 2.2268216530 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.4252488 O_TOT= 2.2268217 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.3792201E-01 O_TOT= -0.3792201E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 28 WF centre and spread 1 ( 0.294708, -0.021907, 0.297948 ) 0.60150826 WF centre and spread 2 ( -0.025252, -0.086684, 0.018213 ) 0.64738880 WF centre and spread 3 ( 0.030533, 0.081690, -0.236582 ) 0.50465829 WF centre and spread 4 ( -0.295465, 0.024293, 0.386462 ) 0.50645170 Sum of centres and spreads ( 0.004523, -0.002609, 0.466042 ) 2.26000705 28 0.332E-01 2.2600070507 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.4584342 O_TOT= 2.2600071 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.3318540E-01 O_TOT= 0.3318540E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 29 WF centre and spread 1 ( 0.320123, -0.004074, 0.379561 ) 0.48327974 WF centre and spread 2 ( 0.003651, 0.069251, 0.022473 ) 0.65285537 WF centre and spread 3 ( -0.001729, -0.069375, -0.241337 ) 0.52723698 WF centre and spread 4 ( -0.327031, 0.006525, 0.302388 ) 0.56989439 Sum of centres and spreads ( -0.004987, 0.002327, 0.463084 ) 2.23326648 29 -0.267E-01 2.2332664795 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.4316936 O_TOT= 2.2332665 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2674057E-01 O_TOT= -0.2674057E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 30 WF centre and spread 1 ( 0.296438, -0.018828, 0.301016 ) 0.60064037 WF centre and spread 2 ( -0.024441, -0.079072, 0.035256 ) 0.65093194 WF centre and spread 3 ( 0.027659, 0.066981, -0.253794 ) 0.49445453 WF centre and spread 4 ( -0.295011, 0.028189, 0.383369 ) 0.50794325 Sum of centres and spreads ( 0.004645, -0.002730, 0.465847 ) 2.25397009 30 0.207E-01 2.2539700874 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.4523972 O_TOT= 2.2539701 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2070361E-01 O_TOT= 0.2070361E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 31 WF centre and spread 1 ( 0.319289, -0.004144, 0.380319 ) 0.48350978 WF centre and spread 2 ( 0.004696, 0.083633, 0.001598 ) 0.64609779 WF centre and spread 3 ( -0.001616, -0.083494, -0.219979 ) 0.54034447 WF centre and spread 4 ( -0.327404, 0.006362, 0.301479 ) 0.56971378 Sum of centres and spreads ( -0.005035, 0.002357, 0.463417 ) 2.23966583 31 -0.143E-01 2.2396658286 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.4380929 O_TOT= 2.2396658 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.1430426E-01 O_TOT= -0.1430426E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 32 WF centre and spread 1 ( 0.298598, -0.015894, 0.303670 ) 0.59912160 WF centre and spread 2 ( -0.023122, -0.071620, 0.047191 ) 0.65357097 WF centre and spread 3 ( 0.024789, 0.053886, -0.265585 ) 0.48730929 WF centre and spread 4 ( -0.295529, 0.030940, 0.380373 ) 0.50879422 Sum of centres and spreads ( 0.004735, -0.002688, 0.465648 ) 2.24879608 32 0.913E-02 2.2487960847 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.4472232 O_TOT= 2.2487961 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.9130256E-02 O_TOT= 0.9130256E-02 <-- DLTA ------------------------------------------------------------------------------ Cycle: 33 WF centre and spread 1 ( 0.318624, -0.004643, 0.380837 ) 0.48360588 WF centre and spread 2 ( 0.005973, 0.095129, -0.022612 ) 0.63751831 WF centre and spread 3 ( -0.001826, -0.094801, -0.195109 ) 0.55526519 WF centre and spread 4 ( -0.327845, 0.006400, 0.300588 ) 0.56938007 Sum of centres and spreads ( -0.005074, 0.002084, 0.463704 ) 2.24576945 33 -0.303E-02 2.2457694491 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4441966 O_TOT= 2.2457694 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.3026636E-02 O_TOT= -0.3026636E-02 <-- DLTA ------------------------------------------------------------------------------ Cycle: 34 WF centre and spread 1 ( 0.300642, -0.013211, 0.305804 ) 0.59749578 WF centre and spread 2 ( -0.021144, -0.062877, 0.056464 ) 0.65629861 WF centre and spread 3 ( 0.022045, 0.040768, -0.274516 ) 0.48163743 WF centre and spread 4 ( -0.296753, 0.032815, 0.377707 ) 0.50891878 Sum of centres and spreads ( 0.004791, -0.002505, 0.465458 ) 2.24435059 34 -0.142E-02 2.2443505922 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4427777 O_TOT= 2.2443506 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.1418857E-02 O_TOT= -0.1418857E-02 <-- DLTA ------------------------------------------------------------------------------ Cycle: 35 WF centre and spread 1 ( 0.318027, -0.005350, 0.381241 ) 0.48366721 WF centre and spread 2 ( -0.004585, -0.105797, -0.161017 ) 0.57280910 WF centre and spread 3 ( 0.003008, 0.110320, -0.059899 ) 0.61807077 WF centre and spread 4 ( -0.321588, 0.002351, 0.304004 ) 0.57709875 Sum of centres and spreads ( -0.005138, 0.001524, 0.464330 ) 2.25164582 35 0.730E-02 2.2516458223 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4500729 O_TOT= 2.2516458 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.7295230E-02 O_TOT= 0.7295230E-02 <-- DLTA ------------------------------------------------------------------------------ Cycle: 36 WF centre and spread 1 ( 0.305629, -0.005301, 0.306698 ) 0.59448867 WF centre and spread 2 ( 0.013161, 0.028954, -0.281538 ) 0.47776003 WF centre and spread 3 ( -0.014908, -0.056732, 0.061710 ) 0.65643078 WF centre and spread 4 ( -0.298793, 0.030668, 0.378356 ) 0.50835998 Sum of centres and spreads ( 0.005088, -0.002411, 0.465225 ) 2.23703946 36 -0.146E-01 2.2370394640 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4354666 O_TOT= 2.2370395 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.1460636E-01 O_TOT= -0.1460636E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 37 WF centre and spread 1 ( 0.317342, -0.011840, 0.379892 ) 0.48345847 WF centre and spread 2 ( -0.007887, -0.093311, -0.195644 ) 0.55632218 WF centre and spread 3 ( 0.005951, 0.104076, -0.024550 ) 0.62972236 WF centre and spread 4 ( -0.320592, 0.003537, 0.304172 ) 0.57819256 Sum of centres and spreads ( -0.005186, 0.002461, 0.463871 ) 2.24769557 37 0.107E-01 2.2476955661 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4461227 O_TOT= 2.2476956 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.1065610E-01 O_TOT= 0.1065610E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 38 WF centre and spread 1 ( 0.306019, -0.007700, 0.305657 ) 0.59394352 WF centre and spread 2 ( 0.013409, 0.051469, -0.269754 ) 0.48577071 WF centre and spread 3 ( -0.016865, -0.073551, 0.047755 ) 0.65046357 WF centre and spread 4 ( -0.297494, 0.026888, 0.381875 ) 0.50980829 Sum of centres and spreads ( 0.005070, -0.002894, 0.465533 ) 2.23998609 38 -0.771E-02 2.2399860943 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4384132 O_TOT= 2.2399861 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.7709472E-02 O_TOT= -0.7709472E-02 <-- DLTA ------------------------------------------------------------------------------ Cycle: 39 WF centre and spread 1 ( 0.319524, -0.008967, 0.378995 ) 0.48339213 WF centre and spread 2 ( -0.005875, -0.080905, -0.223400 ) 0.53888398 WF centre and spread 3 ( 0.004318, 0.089272, 0.002984 ) 0.64196505 WF centre and spread 4 ( -0.323015, 0.003292, 0.304902 ) 0.57486729 Sum of centres and spreads ( -0.005048, 0.002693, 0.463481 ) 2.23910846 39 -0.878E-03 2.2391084614 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4375356 O_TOT= 2.2391085 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.8776329E-03 O_TOT= -0.8776329E-03 <-- DLTA ------------------------------------------------------------------------------ Cycle: 40 WF centre and spread 1 ( 0.304157, -0.010257, 0.305291 ) 0.59529379 WF centre and spread 2 ( 0.017275, 0.071715, -0.252115 ) 0.49546780 WF centre and spread 3 ( -0.018679, -0.087672, 0.029092 ) 0.64396515 WF centre and spread 4 ( -0.297862, 0.023153, 0.383777 ) 0.51099699 Sum of centres and spreads ( 0.004892, -0.003061, 0.466045 ) 2.24572373 40 0.662E-02 2.2457237286 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4441508 O_TOT= 2.2457237 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.6615267E-02 O_TOT= 0.6615267E-02 <-- DLTA ------------------------------------------------------------------------------ Cycle: 41 WF centre and spread 1 ( 0.320830, -0.005954, 0.378679 ) 0.48402834 WF centre and spread 2 ( -0.003566, -0.068058, -0.243505 ) 0.52521849 WF centre and spread 3 ( 0.003092, 0.072852, 0.022813 ) 0.65060540 WF centre and spread 4 ( -0.325278, 0.003687, 0.305216 ) 0.57174414 Sum of centres and spreads ( -0.004922, 0.002527, 0.463203 ) 2.23159637 41 -0.141E-01 2.2315963666 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4300235 O_TOT= 2.2315964 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.1412736E-01 O_TOT= -0.1412736E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 42 WF centre and spread 1 ( 0.302284, -0.013045, 0.304500 ) 0.59646039 WF centre and spread 2 ( 0.021398, 0.089439, -0.229764 ) 0.50764907 WF centre and spread 3 ( -0.019499, -0.097975, 0.006283 ) 0.63735611 WF centre and spread 4 ( -0.299498, 0.018714, 0.385442 ) 0.51054038 Sum of centres and spreads ( 0.004685, -0.002867, 0.466461 ) 2.25200594 42 0.204E-01 2.2520059443 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4504331 O_TOT= 2.2520059 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2040958E-01 O_TOT= 0.2040958E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 43 WF centre and spread 1 ( 0.321000, -0.003361, 0.379043 ) 0.48517398 WF centre and spread 2 ( -0.001156, -0.054764, -0.258549 ) 0.51432622 WF centre and spread 3 ( 0.002283, 0.055106, 0.037704 ) 0.65684431 WF centre and spread 4 ( -0.326962, 0.005102, 0.304822 ) 0.56942324 Sum of centres and spreads ( -0.004835, 0.002083, 0.463020 ) 2.22576776 43 -0.262E-01 2.2257677555 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4241949 O_TOT= 2.2257678 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2623819E-01 O_TOT= -0.2623819E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 44 WF centre and spread 1 ( 0.300664, -0.015902, 0.303255 ) 0.59722537 WF centre and spread 2 ( 0.025437, 0.105503, -0.201284 ) 0.52307592 WF centre and spread 3 ( -0.019674, -0.105818, -0.021882 ) 0.62933594 WF centre and spread 4 ( -0.301949, 0.013903, 0.386622 ) 0.50884797 Sum of centres and spreads ( 0.004478, -0.002314, 0.466712 ) 2.25848520 44 0.327E-01 2.2584852015 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4569123 O_TOT= 2.2584852 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.3271745E-01 O_TOT= 0.3271745E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 45 WF centre and spread 1 ( 0.320470, -0.001572, 0.379726 ) 0.48635791 WF centre and spread 2 ( 0.000932, -0.039874, -0.270191 ) 0.50565940 WF centre and spread 3 ( 0.001377, 0.035378, 0.049419 ) 0.66116321 WF centre and spread 4 ( -0.327559, 0.007474, 0.303937 ) 0.56844118 Sum of centres and spreads ( -0.004780, 0.001405, 0.462891 ) 2.22162170 45 -0.369E-01 2.2216216964 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4200488 O_TOT= 2.2216217 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.3686351E-01 O_TOT= -0.3686351E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 46 WF centre and spread 1 ( 0.299851, -0.018592, 0.301642 ) 0.59716178 WF centre and spread 2 ( -0.021506, -0.113453, -0.059862 ) 0.61490358 WF centre and spread 3 ( 0.030611, 0.117557, -0.162157 ) 0.54869859 WF centre and spread 4 ( -0.304557, 0.013117, 0.386856 ) 0.50382781 Sum of centres and spreads ( 0.004398, -0.001370, 0.466479 ) 2.26459176 46 0.430E-01 2.2645917610 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4630189 O_TOT= 2.2645918 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.4297006E-01 O_TOT= 0.4297006E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 47 WF centre and spread 1 ( 0.323419, -0.006260, 0.375940 ) 0.48220143 WF centre and spread 2 ( 0.001311, 0.022921, 0.056104 ) 0.66227280 WF centre and spread 3 ( -0.003049, -0.023944, -0.274972 ) 0.50690580 WF centre and spread 4 ( -0.326455, 0.008247, 0.305219 ) 0.56928218 Sum of centres and spreads ( -0.004773, 0.000963, 0.462291 ) 2.22066220 47 -0.439E-01 2.2206621991 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4190893 O_TOT= 2.2206622 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.4392956E-01 O_TOT= -0.4392956E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 48 WF centre and spread 1 ( 0.296614, -0.023917, 0.296018 ) 0.59898983 WF centre and spread 2 ( -0.025361, -0.098348, -0.015622 ) 0.63761902 WF centre and spread 3 ( 0.031643, 0.102183, -0.203076 ) 0.52480186 WF centre and spread 4 ( -0.298467, 0.017976, 0.388872 ) 0.50428518 Sum of centres and spreads ( 0.004428, -0.002106, 0.466192 ) 2.26569589 48 0.450E-01 2.2656958923 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4641230 O_TOT= 2.2656959 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.4503369E-01 O_TOT= 0.4503369E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 49 WF centre and spread 1 ( 0.321476, -0.004718, 0.378165 ) 0.48278511 WF centre and spread 2 ( 0.002483, 0.046148, 0.044005 ) 0.65918327 WF centre and spread 3 ( -0.002268, -0.046945, -0.263122 ) 0.51376366 WF centre and spread 4 ( -0.326595, 0.007319, 0.303589 ) 0.56990690 Sum of centres and spreads ( -0.004903, 0.001804, 0.462637 ) 2.22563894 49 -0.401E-01 2.2256389374 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4240660 O_TOT= 2.2256389 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.4005695E-01 O_TOT= -0.4005695E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 50 WF centre and spread 1 ( 0.294509, -0.022487, 0.297343 ) 0.60152846 WF centre and spread 2 ( -0.025363, -0.088326, 0.013884 ) 0.64640967 WF centre and spread 3 ( 0.031062, 0.084887, -0.232185 ) 0.50724542 WF centre and spread 4 ( -0.295711, 0.023368, 0.387035 ) 0.50609185 Sum of centres and spreads ( 0.004498, -0.002557, 0.466077 ) 2.26127540 50 0.356E-01 2.2612753985 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4597025 O_TOT= 2.2612754 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.3563646E-01 O_TOT= 0.3563646E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 51 WF centre and spread 1 ( 0.320321, -0.004128, 0.379366 ) 0.48320495 WF centre and spread 2 ( 0.003463, 0.065938, 0.026322 ) 0.65403517 WF centre and spread 3 ( -0.001801, -0.066132, -0.245252 ) 0.52482665 WF centre and spread 4 ( -0.326958, 0.006603, 0.302576 ) 0.56991518 Sum of centres and spreads ( -0.004975, 0.002281, 0.463012 ) 2.23198196 51 -0.293E-01 2.2319819579 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4304091 O_TOT= 2.2319820 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2929344E-01 O_TOT= -0.2929344E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 52 WF centre and spread 1 ( 0.296015, -0.019445, 0.300419 ) 0.60090588 WF centre and spread 2 ( -0.024641, -0.080507, 0.032412 ) 0.65036137 WF centre and spread 3 ( 0.028250, 0.069711, -0.250937 ) 0.49615397 WF centre and spread 4 ( -0.295001, 0.027521, 0.383993 ) 0.50769356 Sum of centres and spreads ( 0.004623, -0.002721, 0.465887 ) 2.25511477 52 0.231E-01 2.2551147691 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4535419 O_TOT= 2.2551148 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2313281E-01 O_TOT= 0.2313281E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 53 WF centre and spread 1 ( 0.319436, -0.004085, 0.380194 ) 0.48347828 WF centre and spread 2 ( 0.004471, 0.081061, 0.005920 ) 0.64754850 WF centre and spread 3 ( -0.001607, -0.080970, -0.224414 ) 0.53763630 WF centre and spread 4 ( -0.327327, 0.006370, 0.301654 ) 0.56976120 Sum of centres and spreads ( -0.005027, 0.002376, 0.463355 ) 2.23842427 53 -0.167E-01 2.2384242718 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4368514 O_TOT= 2.2384243 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.1669050E-01 O_TOT= -0.1669050E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 54 WF centre and spread 1 ( 0.298177, -0.016449, 0.303192 ) 0.59943545 WF centre and spread 2 ( -0.023427, -0.073148, 0.045096 ) 0.65306088 WF centre and spread 3 ( 0.025341, 0.056418, -0.263541 ) 0.48856849 WF centre and spread 4 ( -0.295371, 0.030472, 0.380939 ) 0.50868109 Sum of centres and spreads ( 0.004720, -0.002707, 0.465687 ) 2.24974591 54 0.113E-01 2.2497459139 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4481730 O_TOT= 2.2497459 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.1132164E-01 O_TOT= 0.1132164E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 55 WF centre and spread 1 ( 0.318748, -0.004524, 0.380747 ) 0.48359222 WF centre and spread 2 ( 0.005702, 0.093042, -0.017452 ) 0.63941019 WF centre and spread 3 ( -0.001768, -0.092744, -0.200409 ) 0.55213025 WF centre and spread 4 ( -0.327749, 0.006389, 0.300765 ) 0.56945939 Sum of centres and spreads ( -0.005067, 0.002163, 0.463651 ) 2.24459205 55 -0.515E-02 2.2445920466 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4430192 O_TOT= 2.2445920 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.5153867E-02 O_TOT= -0.5153867E-02 <-- DLTA ------------------------------------------------------------------------------ Cycle: 56 WF centre and spread 1 ( 0.300248, -0.013729, 0.305415 ) 0.59782195 WF centre and spread 2 ( -0.021602, -0.064779, 0.054788 ) 0.65573068 WF centre and spread 3 ( 0.022587, 0.043444, -0.272913 ) 0.48268135 WF centre and spread 4 ( -0.296450, 0.032510, 0.378205 ) 0.50895885 Sum of centres and spreads ( 0.004782, -0.002554, 0.465495 ) 2.24519283 56 0.601E-03 2.2451928261 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4436199 O_TOT= 2.2451928 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.6007795E-03 O_TOT= 0.6007795E-03 <-- DLTA ------------------------------------------------------------------------------ Cycle: 57 WF centre and spread 1 ( 0.318142, -0.005199, 0.381167 ) 0.48365428 WF centre and spread 2 ( -0.004555, -0.104303, -0.167895 ) 0.56896276 WF centre and spread 3 ( 0.002911, 0.108859, -0.053072 ) 0.62105507 WF centre and spread 4 ( -0.321629, 0.002334, 0.304081 ) 0.57702213 Sum of centres and spreads ( -0.005131, 0.001691, 0.464281 ) 2.25069424 57 0.550E-02 2.2506942387 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4491213 O_TOT= 2.2506942 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.5501413E-02 O_TOT= 0.5501413E-02 <-- DLTA ------------------------------------------------------------------------------ Cycle: 58 WF centre and spread 1 ( 0.305277, -0.005747, 0.306602 ) 0.59482190 WF centre and spread 2 ( 0.013687, 0.033044, -0.279887 ) 0.47864158 WF centre and spread 3 ( -0.015568, -0.060197, 0.059869 ) 0.65535325 WF centre and spread 4 ( -0.298319, 0.030373, 0.378723 ) 0.50900239 Sum of centres and spreads ( 0.005077, -0.002528, 0.465307 ) 2.23781912 58 -0.129E-01 2.2378191189 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4362462 O_TOT= 2.2378191 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.1287512E-01 O_TOT= -0.1287512E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 59 WF centre and spread 1 ( 0.317814, -0.011357, 0.379661 ) 0.48336454 WF centre and spread 2 ( -0.007615, -0.091214, -0.201189 ) 0.55294719 WF centre and spread 3 ( 0.005575, 0.101709, -0.019049 ) 0.63215353 WF centre and spread 4 ( -0.320935, 0.003402, 0.304374 ) 0.57770411 Sum of centres and spreads ( -0.005161, 0.002540, 0.463797 ) 2.24616938 59 0.835E-02 2.2461693750 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4445965 O_TOT= 2.2461694 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.8350256E-02 O_TOT= 0.8350256E-02 <-- DLTA ------------------------------------------------------------------------------ Cycle: 60 WF centre and spread 1 ( 0.305706, -0.008113, 0.305591 ) 0.59419547 WF centre and spread 2 ( 0.014016, 0.055252, -0.266999 ) 0.48730708 WF centre and spread 3 ( -0.017317, -0.076452, 0.044820 ) 0.64927612 WF centre and spread 4 ( -0.297359, 0.026359, 0.382214 ) 0.51020195 Sum of centres and spreads ( 0.005046, -0.002954, 0.465626 ) 2.24098061 60 -0.519E-02 2.2409806139 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4394077 O_TOT= 2.2409806 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.5188761E-02 O_TOT= -0.5188761E-02 <-- DLTA ------------------------------------------------------------------------------ Cycle: 61 WF centre and spread 1 ( 0.319835, -0.008444, 0.378882 ) 0.48344402 WF centre and spread 2 ( -0.005503, -0.078648, -0.227414 ) 0.53624282 WF centre and spread 3 ( 0.004056, 0.086498, 0.006947 ) 0.64368657 WF centre and spread 4 ( -0.323412, 0.003283, 0.305008 ) 0.57431580 Sum of centres and spreads ( -0.005024, 0.002690, 0.463424 ) 2.23768921 61 -0.329E-02 2.2376892119 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4361163 O_TOT= 2.2376892 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.3291402E-02 O_TOT= -0.3291402E-02 <-- DLTA ------------------------------------------------------------------------------ Cycle: 62 WF centre and spread 1 ( 0.303828, -0.010730, 0.305178 ) 0.59551666 WF centre and spread 2 ( 0.017972, 0.075000, -0.248526 ) 0.49743772 WF centre and spread 3 ( -0.018890, -0.089737, 0.025373 ) 0.64282009 WF centre and spread 4 ( -0.298052, 0.022415, 0.384103 ) 0.51103179 Sum of centres and spreads ( 0.004858, -0.003052, 0.466127 ) 2.24680626 62 0.912E-02 2.2468062598 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4452334 O_TOT= 2.2468063 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.9117048E-02 O_TOT= 0.9117048E-02 <-- DLTA ------------------------------------------------------------------------------ Cycle: 63 WF centre and spread 1 ( 0.320933, -0.005454, 0.378703 ) 0.48420373 WF centre and spread 2 ( -0.003137, -0.065771, -0.246458 ) 0.52312443 WF centre and spread 3 ( 0.002931, 0.069833, 0.025725 ) 0.65185555 WF centre and spread 4 ( -0.325630, 0.003859, 0.305194 ) 0.57126217 Sum of centres and spreads ( -0.004904, 0.002467, 0.463165 ) 2.23044588 63 -0.164E-01 2.2304458839 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4288730 O_TOT= 2.2304459 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.1636038E-01 O_TOT= -0.1636038E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 64 WF centre and spread 1 ( 0.301969, -0.013548, 0.304314 ) 0.59663326 WF centre and spread 2 ( 0.022131, 0.092366, -0.225273 ) 0.51008601 WF centre and spread 3 ( -0.019568, -0.099503, 0.001790 ) 0.63610403 WF centre and spread 4 ( -0.299884, 0.017888, 0.385689 ) 0.51032105 Sum of centres and spreads ( 0.004648, -0.002797, 0.466519 ) 2.25314434 64 0.227E-01 2.2531443382 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4515714 O_TOT= 2.2531443 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2269845E-01 O_TOT= 0.2269845E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 65 WF centre and spread 1 ( 0.320942, -0.002983, 0.379151 ) 0.48539350 WF centre and spread 2 ( -0.000754, -0.052301, -0.260817 ) 0.51264537 WF centre and spread 3 ( 0.002148, 0.051808, 0.039969 ) 0.65773891 WF centre and spread 4 ( -0.327160, 0.005456, 0.304692 ) 0.56914036 Sum of centres and spreads ( -0.004824, 0.001981, 0.462994 ) 2.22491815 65 -0.282E-01 2.2249181467 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4233453 O_TOT= 2.2249181 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2822619E-01 O_TOT= -0.2822619E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 66 WF centre and spread 1 ( 0.300442, -0.016395, 0.302992 ) 0.59728986 WF centre and spread 2 ( 0.026088, 0.108197, -0.195378 ) 0.52626559 WF centre and spread 3 ( -0.019658, -0.107005, -0.027653 ) 0.62759204 WF centre and spread 4 ( -0.302428, 0.013031, 0.386772 ) 0.50845170 Sum of centres and spreads ( 0.004444, -0.002173, 0.466734 ) 2.25959919 66 0.347E-01 2.2595991876 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4580263 O_TOT= 2.2595992 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.3468104E-01 O_TOT= 0.3468104E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 67 WF centre and spread 1 ( 0.320345, -0.001346, 0.379853 ) 0.48653458 WF centre and spread 2 ( 0.001240, -0.036963, -0.271935 ) 0.50436215 WF centre and spread 3 ( 0.001158, 0.031604, 0.051194 ) 0.66172627 WF centre and spread 4 ( -0.327516, 0.007966, 0.303759 ) 0.56843988 Sum of centres and spreads ( -0.004772, 0.001261, 0.462871 ) 2.22106288 67 -0.385E-01 2.2210628760 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4194900 O_TOT= 2.2210629 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.3853631E-01 O_TOT= -0.3853631E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 68 WF centre and spread 1 ( 0.299854, -0.019021, 0.301341 ) 0.59701661 WF centre and spread 2 ( -0.021574, -0.114206, -0.067779 ) 0.61179636 WF centre and spread 3 ( 0.030914, 0.119724, -0.154084 ) 0.55289985 WF centre and spread 4 ( -0.304817, 0.012370, 0.387001 ) 0.50365131 Sum of centres and spreads ( 0.004377, -0.001133, 0.466479 ) 2.26536412 68 0.443E-01 2.2653641214 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4637912 O_TOT= 2.2653641 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.4430125E-01 O_TOT= 0.4430125E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 69 WF centre and spread 1 ( 0.323692, -0.006132, 0.375681 ) 0.48205910 WF centre and spread 2 ( 0.000978, 0.018432, 0.057401 ) 0.66260750 WF centre and spread 3 ( -0.003056, -0.019881, -0.276229 ) 0.50616714 WF centre and spread 4 ( -0.326373, 0.008357, 0.305399 ) 0.56929472 Sum of centres and spreads ( -0.004759, 0.000777, 0.462251 ) 2.22012847 69 -0.452E-01 2.2201284698 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4185556 O_TOT= 2.2201285 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.4523565E-01 O_TOT= -0.4523565E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 70 WF centre and spread 1 ( 0.297128, -0.024019, 0.295909 ) 0.59845596 WF centre and spread 2 ( -0.025344, -0.100141, -0.022011 ) 0.63542885 WF centre and spread 3 ( 0.031635, 0.105151, -0.196765 ) 0.52851776 WF centre and spread 4 ( -0.298996, 0.017028, 0.389072 ) 0.50398162 Sum of centres and spreads ( 0.004423, -0.001981, 0.466204 ) 2.26638418 70 0.463E-01 2.2663841799 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4648113 O_TOT= 2.2663842 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.4625571E-01 O_TOT= 0.4625571E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 71 WF centre and spread 1 ( 0.321700, -0.004815, 0.377927 ) 0.48268568 WF centre and spread 2 ( 0.002276, 0.042225, 0.046589 ) 0.65990200 WF centre and spread 3 ( -0.002346, -0.043212, -0.265706 ) 0.51216866 WF centre and spread 4 ( -0.326520, 0.007479, 0.303764 ) 0.56990941 Sum of centres and spreads ( -0.004889, 0.001677, 0.462575 ) 2.22466576 71 -0.417E-01 2.2246657571 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4230929 O_TOT= 2.2246658 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.4171842E-01 O_TOT= -0.4171842E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 72 WF centre and spread 1 ( 0.294423, -0.022951, 0.296856 ) 0.60147020 WF centre and spread 2 ( -0.025444, -0.089806, 0.009813 ) 0.64543256 WF centre and spread 3 ( 0.031477, 0.087722, -0.228062 ) 0.50967405 WF centre and spread 4 ( -0.295979, 0.022531, 0.387499 ) 0.50577247 Sum of centres and spreads ( 0.004477, -0.002504, 0.466106 ) 2.26234928 72 0.377E-01 2.2623492820 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4607764 O_TOT= 2.2623493 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.3768352E-01 O_TOT= 0.3768352E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 73 WF centre and spread 1 ( 0.320502, -0.004195, 0.379183 ) 0.48313205 WF centre and spread 2 ( 0.003304, 0.062932, 0.029567 ) 0.65501293 WF centre and spread 3 ( -0.001876, -0.063194, -0.248543 ) 0.52280157 WF centre and spread 4 ( -0.326895, 0.006686, 0.302740 ) 0.56992890 Sum of centres and spreads ( -0.004965, 0.002230, 0.462948 ) 2.23087545 73 -0.315E-01 2.2308754506 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4293026 O_TOT= 2.2308755 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.3147383E-01 O_TOT= -0.3147383E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 74 WF centre and spread 1 ( 0.295662, -0.019983, 0.299889 ) 0.60111458 WF centre and spread 2 ( -0.024798, -0.081756, 0.029785 ) 0.64983819 WF centre and spread 3 ( 0.028762, 0.072125, -0.248286 ) 0.49772423 WF centre and spread 4 ( -0.295023, 0.026906, 0.384534 ) 0.50745726 Sum of centres and spreads ( 0.004602, -0.002707, 0.465921 ) 2.25613425 74 0.253E-01 2.2561342496 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4545614 O_TOT= 2.2561342 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2525880E-01 O_TOT= 0.2525880E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 75 WF centre and spread 1 ( 0.319569, -0.004050, 0.380078 ) 0.48344600 WF centre and spread 2 ( 0.004285, 0.078748, 0.009559 ) 0.64874975 WF centre and spread 3 ( -0.001610, -0.078700, -0.228143 ) 0.53535142 WF centre and spread 4 ( -0.327262, 0.006384, 0.301806 ) 0.56979765 Sum of centres and spreads ( -0.005019, 0.002382, 0.463301 ) 2.23734481 75 -0.188E-01 2.2373448103 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4357719 O_TOT= 2.2373448 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.1878944E-01 O_TOT= -0.1878944E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 76 WF centre and spread 1 ( 0.297810, -0.016936, 0.302763 ) 0.59970316 WF centre and spread 2 ( -0.023671, -0.074434, 0.043201 ) 0.65262185 WF centre and spread 3 ( 0.025822, 0.058610, -0.261682 ) 0.48970431 WF centre and spread 4 ( -0.295255, 0.030041, 0.381438 ) 0.50856167 Sum of centres and spreads ( 0.004707, -0.002720, 0.465721 ) 2.25059099 76 0.132E-01 2.2505909872 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4490181 O_TOT= 2.2505910 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.1324618E-01 O_TOT= 0.1324618E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 77 WF centre and spread 1 ( 0.318856, -0.004427, 0.380665 ) 0.48357894 WF centre and spread 2 ( 0.005476, 0.091174, -0.013175 ) 0.64095273 WF centre and spread 3 ( -0.001723, -0.090905, -0.204804 ) 0.54951107 WF centre and spread 4 ( -0.327670, 0.006379, 0.300918 ) 0.56952224 Sum of centres and spreads ( -0.005061, 0.002220, 0.463603 ) 2.24356499 77 -0.703E-02 2.2435649927 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4419921 O_TOT= 2.2435650 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.7025995E-02 O_TOT= -0.7025995E-02 <-- DLTA ------------------------------------------------------------------------------ Cycle: 78 WF centre and spread 1 ( 0.299905, -0.014179, 0.305068 ) 0.59810078 WF centre and spread 2 ( -0.021967, -0.066337, 0.053286 ) 0.65525509 WF centre and spread 3 ( 0.023052, 0.045705, -0.271473 ) 0.48360783 WF centre and spread 4 ( -0.296215, 0.032221, 0.378646 ) 0.50896606 Sum of centres and spreads ( 0.004774, -0.002590, 0.465527 ) 2.24592977 78 0.236E-02 2.2459297719 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4443569 O_TOT= 2.2459298 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2364779E-02 O_TOT= 0.2364779E-02 <-- DLTA ------------------------------------------------------------------------------ Cycle: 79 WF centre and spread 1 ( 0.318242, -0.005073, 0.381102 ) 0.48364391 WF centre and spread 2 ( -0.004516, -0.102908, -0.173550 ) 0.56576903 WF centre and spread 3 ( 0.002830, 0.107484, -0.047456 ) 0.62347622 WF centre and spread 4 ( -0.321681, 0.002318, 0.304141 ) 0.57693575 Sum of centres and spreads ( -0.005125, 0.001821, 0.464237 ) 2.24982492 79 0.390E-02 2.2498249204 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4482520 O_TOT= 2.2498249 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.3895149E-02 O_TOT= 0.3895149E-02 <-- DLTA ------------------------------------------------------------------------------ Cycle: 80 WF centre and spread 1 ( 0.304977, -0.006135, 0.306513 ) 0.59510040 WF centre and spread 2 ( 0.014147, 0.036473, -0.278326 ) 0.47948557 WF centre and spread 3 ( -0.016088, -0.063016, 0.058131 ) 0.65443052 WF centre and spread 4 ( -0.297971, 0.030060, 0.379061 ) 0.50949370 Sum of centres and spreads ( 0.005065, -0.002618, 0.465379 ) 2.23851019 80 -0.113E-01 2.2385101936 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4369373 O_TOT= 2.2385102 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.1131473E-01 O_TOT= -0.1131473E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 81 WF centre and spread 1 ( 0.318200, -0.010923, 0.379482 ) 0.48330756 WF centre and spread 2 ( -0.007358, -0.089409, -0.205637 ) 0.55019860 WF centre and spread 3 ( 0.005267, 0.099625, -0.014642 ) 0.63410146 WF centre and spread 4 ( -0.321248, 0.003299, 0.304534 ) 0.57726185 Sum of centres and spreads ( -0.005139, 0.002593, 0.463737 ) 2.24486947 81 0.636E-02 2.2448694693 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4432966 O_TOT= 2.2448695 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.6359276E-02 O_TOT= 0.6359276E-02 <-- DLTA ------------------------------------------------------------------------------ Cycle: 82 WF centre and spread 1 ( 0.305433, -0.008473, 0.305534 ) 0.59441013 WF centre and spread 2 ( 0.014552, 0.058369, -0.264554 ) 0.48866275 WF centre and spread 3 ( -0.017659, -0.078762, 0.042221 ) 0.64828279 WF centre and spread 4 ( -0.297302, 0.025872, 0.382502 ) 0.51047975 Sum of centres and spreads ( 0.005024, -0.002995, 0.465704 ) 2.24183542 82 -0.303E-02 2.2418354167 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4402625 O_TOT= 2.2418354 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.3034053E-02 O_TOT= -0.3034053E-02 <-- DLTA ------------------------------------------------------------------------------ Cycle: 83 WF centre and spread 1 ( 0.320071, -0.007998, 0.378806 ) 0.48350840 WF centre and spread 2 ( -0.005176, -0.076745, -0.230623 ) 0.53410228 WF centre and spread 3 ( 0.003850, 0.084122, 0.010112 ) 0.64506337 WF centre and spread 4 ( -0.323750, 0.003298, 0.305083 ) 0.57384777 Sum of centres and spreads ( -0.005005, 0.002678, 0.463378 ) 2.23652181 83 -0.531E-02 2.2365218120 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4349489 O_TOT= 2.2365218 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.5313605E-02 O_TOT= -0.5313605E-02 <-- DLTA ------------------------------------------------------------------------------ Cycle: 84 WF centre and spread 1 ( 0.303549, -0.011134, 0.305074 ) 0.59570004 WF centre and spread 2 ( 0.018571, 0.077707, -0.245394 ) 0.49915143 WF centre and spread 3 ( -0.019044, -0.091386, 0.022146 ) 0.64185470 WF centre and spread 4 ( -0.298247, 0.021777, 0.384368 ) 0.51102125 Sum of centres and spreads ( 0.004829, -0.003037, 0.466194 ) 2.24772741 84 0.112E-01 2.2477274139 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4461545 O_TOT= 2.2477274 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.1120560E-01 O_TOT= 0.1120560E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 85 WF centre and spread 1 ( 0.320994, -0.005044, 0.378739 ) 0.48436274 WF centre and spread 2 ( -0.002776, -0.063833, -0.248835 ) 0.52142259 WF centre and spread 3 ( 0.002804, 0.067259, 0.028072 ) 0.65285530 WF centre and spread 4 ( -0.325911, 0.004029, 0.305159 ) 0.57087730 Sum of centres and spreads ( -0.004890, 0.002410, 0.463135 ) 2.22951793 85 -0.182E-01 2.2295179306 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4279450 O_TOT= 2.2295179 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.1820948E-01 O_TOT= -0.1820948E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 86 WF centre and spread 1 ( 0.301711, -0.013973, 0.304146 ) 0.59676815 WF centre and spread 2 ( 0.022745, 0.094796, -0.221337 ) 0.51222083 WF centre and spread 3 ( -0.019612, -0.100737, -0.002129 ) 0.63501004 WF centre and spread 4 ( -0.300227, 0.017185, 0.385884 ) 0.51010822 Sum of centres and spreads ( 0.004617, -0.002729, 0.466564 ) 2.25410724 86 0.246E-01 2.2541072375 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4525343 O_TOT= 2.2541072 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2458931E-01 O_TOT= 0.2458931E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 87 WF centre and spread 1 ( 0.320878, -0.002685, 0.379247 ) 0.48557731 WF centre and spread 2 ( -0.000426, -0.050183, -0.262653 ) 0.51128089 WF centre and spread 3 ( 0.002030, 0.048979, 0.041807 ) 0.65844805 WF centre and spread 4 ( -0.327298, 0.005778, 0.304573 ) 0.56893620 Sum of centres and spreads ( -0.004815, 0.001889, 0.462974 ) 2.22424245 87 -0.299E-01 2.2242424489 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4226696 O_TOT= 2.2242424 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2986479E-01 O_TOT= -0.2986479E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 88 WF centre and spread 1 ( 0.300277, -0.016806, 0.302762 ) 0.59732263 WF centre and spread 2 ( -0.021136, -0.109452, -0.033122 ) 0.62458413 WF centre and spread 3 ( 0.028822, 0.108202, -0.189451 ) 0.53425441 WF centre and spread 4 ( -0.303461, 0.015948, 0.386214 ) 0.50456852 Sum of centres and spreads ( 0.004502, -0.002109, 0.466403 ) 2.26072968 88 0.365E-01 2.2607296829 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4591568 O_TOT= 2.2607297 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.3648723E-01 O_TOT= 0.3648723E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 89 WF centre and spread 1 ( 0.322392, -0.006621, 0.376916 ) 0.48271384 WF centre and spread 2 ( 0.002453, 0.038715, 0.049419 ) 0.66037047 WF centre and spread 3 ( -0.002974, -0.038312, -0.268403 ) 0.51093890 WF centre and spread 4 ( -0.326700, 0.007792, 0.304540 ) 0.56931636 Sum of centres and spreads ( -0.004828, 0.001574, 0.462472 ) 2.22333957 89 -0.374E-01 2.2233395747 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4217667 O_TOT= 2.2233396 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.3739011E-01 O_TOT= -0.3739011E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 90 WF centre and spread 1 ( 0.295772, -0.022892, 0.297095 ) 0.60013034 WF centre and spread 2 ( -0.025215, -0.092312, 0.003708 ) 0.64340839 WF centre and spread 3 ( 0.030875, 0.091510, -0.222414 ) 0.51342243 WF centre and spread 4 ( -0.296957, 0.021253, 0.387728 ) 0.50542509 Sum of centres and spreads ( 0.004476, -0.002442, 0.466117 ) 2.26238626 90 0.390E-01 2.2623862565 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4608134 O_TOT= 2.2623863 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.3904668E-01 O_TOT= 0.3904668E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 91 WF centre and spread 1 ( 0.320724, -0.004383, 0.378953 ) 0.48312168 WF centre and spread 2 ( 0.003131, 0.058881, 0.033651 ) 0.65620040 WF centre and spread 3 ( -0.001961, -0.059192, -0.252712 ) 0.52018524 WF centre and spread 4 ( -0.326841, 0.006842, 0.302978 ) 0.56989020 Sum of centres and spreads ( -0.004947, 0.002148, 0.462870 ) 2.22939751 91 -0.330E-01 2.2293975135 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4278246 O_TOT= 2.2293975 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.3298874E-01 O_TOT= -0.3298874E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 92 WF centre and spread 1 ( 0.295352, -0.020633, 0.299256 ) 0.60123977 WF centre and spread 2 ( -0.024966, -0.083478, 0.026042 ) 0.64903825 WF centre and spread 3 ( 0.029343, 0.075385, -0.244537 ) 0.49997450 WF centre and spread 4 ( -0.295153, 0.026042, 0.385201 ) 0.50713972 Sum of centres and spreads ( 0.004576, -0.002684, 0.465963 ) 2.25739224 92 0.280E-01 2.2573922425 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4558194 O_TOT= 2.2573922 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2799473E-01 O_TOT= 0.2799473E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 93 WF centre and spread 1 ( 0.319751, -0.004042, 0.379912 ) 0.48340243 WF centre and spread 2 ( 0.004058, 0.075583, 0.014214 ) 0.65025230 WF centre and spread 3 ( -0.001635, -0.075581, -0.232910 ) 0.53242510 WF centre and spread 4 ( -0.327181, 0.006418, 0.302011 ) 0.56983486 Sum of centres and spreads ( -0.005008, 0.002378, 0.463227 ) 2.23591468 93 -0.215E-01 2.2359146820 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4343418 O_TOT= 2.2359147 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2147756E-01 O_TOT= -0.2147756E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 94 WF centre and spread 1 ( 0.297334, -0.017586, 0.302178 ) 0.60003886 WF centre and spread 2 ( -0.023965, -0.076090, 0.040574 ) 0.65203853 WF centre and spread 3 ( 0.026455, 0.061512, -0.259093 ) 0.49127718 WF centre and spread 4 ( -0.295138, 0.029434, 0.382105 ) 0.50837527 Sum of centres and spreads ( 0.004687, -0.002730, 0.465765 ) 2.25172984 94 0.158E-01 2.2517298431 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4501570 O_TOT= 2.2517298 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.1581516E-01 O_TOT= 0.1581516E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 95 WF centre and spread 1 ( 0.319003, -0.004314, 0.380551 ) 0.48355920 WF centre and spread 2 ( 0.005191, 0.088627, -0.007781 ) 0.64286405 WF centre and spread 3 ( -0.001674, -0.088399, -0.210347 ) 0.54618347 WF centre and spread 4 ( -0.327572, 0.006369, 0.301116 ) 0.56959689 Sum of centres and spreads ( -0.005052, 0.002282, 0.463539 ) 2.24220361 95 -0.953E-02 2.2422036067 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4406307 O_TOT= 2.2422036 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.9526236E-02 O_TOT= -0.9526236E-02 <-- DLTA ------------------------------------------------------------------------------ Cycle: 96 WF centre and spread 1 ( 0.299450, -0.014775, 0.304596 ) 0.59846296 WF centre and spread 2 ( -0.022408, -0.068282, 0.051233 ) 0.65464833 WF centre and spread 3 ( 0.023661, 0.048620, -0.269499 ) 0.48486331 WF centre and spread 4 ( -0.295941, 0.031806, 0.379240 ) 0.50893972 Sum of centres and spreads ( 0.004762, -0.002631, 0.465569 ) 2.24691432 96 0.471E-02 2.2469143226 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4453414 O_TOT= 2.2469143 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.4710716E-02 O_TOT= 0.4710716E-02 <-- DLTA ------------------------------------------------------------------------------ Cycle: 97 WF centre and spread 1 ( 0.318375, -0.004915, 0.381012 ) 0.48363085 WF centre and spread 2 ( 0.006560, 0.099181, -0.034110 ) 0.63318167 WF centre and spread 3 ( -0.001961, -0.098801, -0.183305 ) 0.56214383 WF centre and spread 4 ( -0.328063, 0.006413, 0.300215 ) 0.56919283 Sum of centres and spreads ( -0.005089, 0.001878, 0.463811 ) 2.24814918 97 0.123E-02 2.2481491833 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4465763 O_TOT= 2.2481492 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.1234861E-02 O_TOT= 0.1234861E-02 <-- DLTA ------------------------------------------------------------------------------ Cycle: 98 WF centre and spread 1 ( 0.301454, -0.012141, 0.306569 ) 0.59680698 WF centre and spread 2 ( -0.020054, -0.058541, 0.059710 ) 0.65754134 WF centre and spread 3 ( 0.020905, 0.034970, -0.277624 ) 0.47957175 WF centre and spread 4 ( -0.297502, 0.033330, 0.376729 ) 0.50871321 Sum of centres and spreads ( 0.004804, -0.002382, 0.465384 ) 2.24263327 98 -0.552E-02 2.2426332732 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.4410604 O_TOT= 2.2426333 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.5515910E-02 O_TOT= -0.5515910E-02 <-- DLTA ------------------------------------------------------------------------------ Cycle: 99 WF centre and spread 1 ( 0.317791, -0.005675, 0.381387 ) 0.48369938 WF centre and spread 2 ( -0.004587, -0.108381, -0.145597 ) 0.58126888 WF centre and spread 3 ( 0.003219, 0.112806, -0.075197 ) 0.61121876 WF centre and spread 4 ( -0.321576, 0.002374, 0.303823 ) 0.57717356 Sum of centres and spreads ( -0.005152, 0.001125, 0.464416 ) 2.25336058 99 0.107E-01 2.2533605847 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4517877 O_TOT= 2.2533606 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.1072731E-01 O_TOT= 0.1072731E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 100 WF centre and spread 1 ( 0.306371, -0.004393, 0.306879 ) 0.59376380 WF centre and spread 2 ( 0.012099, 0.020045, -0.284369 ) 0.47630303 WF centre and spread 3 ( -0.013329, -0.048775, 0.064847 ) 0.65867425 WF centre and spread 4 ( -0.300036, 0.031001, 0.377704 ) 0.50676409 Sum of centres and spreads ( 0.005105, -0.002122, 0.465062 ) 2.23550516 100 -0.179E-01 2.2355051647 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4339323 O_TOT= 2.2355052 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.1785542E-01 O_TOT= -0.1785542E-01 <-- DLTA ------------------------------------------------------------------------------ Writing checkpoint file h2o.chk... done Cycle: 101 WF centre and spread 1 ( 0.316296, -0.012757, 0.380447 ) 0.48375111 WF centre and spread 2 ( -0.008347, -0.097639, -0.182526 ) 0.56409259 WF centre and spread 3 ( 0.006790, 0.108765, -0.037589 ) 0.62395203 WF centre and spread 4 ( -0.319976, 0.003859, 0.303703 ) 0.57908864 Sum of centres and spreads ( -0.005237, 0.002227, 0.464035 ) 2.25088436 101 0.154E-01 2.2508843629 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4493115 O_TOT= 2.2508844 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.1537920E-01 O_TOT= 0.1537920E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 102 WF centre and spread 1 ( 0.306655, -0.006847, 0.305800 ) 0.59340787 WF centre and spread 2 ( 0.012203, 0.042912, -0.275162 ) 0.48272066 WF centre and spread 3 ( -0.015688, -0.066602, 0.053527 ) 0.65306861 WF centre and spread 4 ( -0.298059, 0.027821, 0.381172 ) 0.50870290 Sum of centres and spreads ( 0.005111, -0.002715, 0.465337 ) 2.23790004 102 -0.130E-01 2.2379000369 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4363271 O_TOT= 2.2379000 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.1298433E-01 O_TOT= -0.1298433E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 103 WF centre and spread 1 ( 0.318747, -0.010060, 0.379322 ) 0.48337477 WF centre and spread 2 ( -0.006615, -0.085813, -0.213775 ) 0.54506470 WF centre and spread 3 ( 0.004959, 0.095126, -0.006535 ) 0.63784316 WF centre and spread 4 ( -0.322192, 0.003402, 0.304607 ) 0.57602074 Sum of centres and spreads ( -0.005100, 0.002654, 0.463619 ) 2.24230336 103 0.440E-02 2.2423033634 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4407305 O_TOT= 2.2423034 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.4403326E-02 O_TOT= 0.4403326E-02 <-- DLTA ------------------------------------------------------------------------------ Cycle: 104 WF centre and spread 1 ( 0.304863, -0.009259, 0.305513 ) 0.59478962 WF centre and spread 2 ( 0.015816, 0.064242, -0.259473 ) 0.49140036 WF centre and spread 3 ( -0.018095, -0.082697, 0.036791 ) 0.64648457 WF centre and spread 4 ( -0.297625, 0.024674, 0.383027 ) 0.51072645 Sum of centres and spreads ( 0.004959, -0.003040, 0.465857 ) 2.24340099 104 0.110E-02 2.2434009896 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4418281 O_TOT= 2.2434010 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.1097626E-02 O_TOT= 0.1097626E-02 <-- DLTA ------------------------------------------------------------------------------ Cycle: 105 WF centre and spread 1 ( 0.320480, -0.007085, 0.378702 ) 0.48370735 WF centre and spread 2 ( -0.004486, -0.073025, -0.236494 ) 0.53009564 WF centre and spread 3 ( 0.003496, 0.079313, 0.015902 ) 0.64761571 WF centre and spread 4 ( -0.324455, 0.003426, 0.305187 ) 0.57287244 Sum of centres and spreads ( -0.004965, 0.002629, 0.463297 ) 2.23429115 105 -0.911E-02 2.2342911469 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4327183 O_TOT= 2.2342911 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.9109843E-02 O_TOT= -0.9109843E-02 <-- DLTA ------------------------------------------------------------------------------ Cycle: 106 WF centre and spread 1 ( 0.302996, -0.011955, 0.304858 ) 0.59604190 WF centre and spread 2 ( 0.019795, 0.082860, -0.238961 ) 0.50264915 WF centre and spread 3 ( -0.019276, -0.094364, 0.015570 ) 0.63996939 WF centre and spread 4 ( -0.298748, 0.020477, 0.384850 ) 0.51088290 Sum of centres and spreads ( 0.004767, -0.002982, 0.466317 ) 2.24954334 106 0.153E-01 2.2495433370 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4479704 O_TOT= 2.2495433 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.1525219E-01 O_TOT= 0.1525219E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 107 WF centre and spread 1 ( 0.321046, -0.004275, 0.378845 ) 0.48470203 WF centre and spread 2 ( -0.002066, -0.059993, -0.253224 ) 0.51823774 WF centre and spread 3 ( 0.002572, 0.062116, 0.032413 ) 0.65468430 WF centre and spread 4 ( -0.326416, 0.004434, 0.305047 ) 0.57018320 Sum of centres and spreads ( -0.004864, 0.002282, 0.463082 ) 2.22780727 107 -0.217E-01 2.2278072736 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4262344 O_TOT= 2.2278073 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2173606E-01 O_TOT= -0.2173606E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 108 WF centre and spread 1 ( 0.301228, -0.014808, 0.303787 ) 0.59700145 WF centre and spread 2 ( 0.023933, 0.099471, -0.213172 ) 0.51664288 WF centre and spread 3 ( -0.019664, -0.103023, -0.010208 ) 0.63273425 WF centre and spread 4 ( -0.300942, 0.015787, 0.386232 ) 0.50962044 Sum of centres and spreads ( 0.004555, -0.002573, 0.466639 ) 2.25599903 108 0.282E-01 2.2559990252 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4544261 O_TOT= 2.2559990 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2819175E-01 O_TOT= 0.2819175E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 109 WF centre and spread 1 ( 0.320721, -0.002158, 0.379449 ) 0.48592869 WF centre and spread 2 ( 0.000190, -0.045897, -0.266058 ) 0.50874196 WF centre and spread 3 ( 0.001778, 0.043285, 0.045232 ) 0.65972055 WF centre and spread 4 ( -0.327488, 0.006464, 0.304314 ) 0.56863228 Sum of centres and spreads ( -0.004799, 0.001694, 0.462936 ) 2.22302349 109 -0.330E-01 2.2230234886 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4214506 O_TOT= 2.2230235 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.3297554E-01 O_TOT= -0.3297554E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 110 WF centre and spread 1 ( 0.300020, -0.017595, 0.302292 ) 0.59732210 WF centre and spread 2 ( -0.021313, -0.111350, -0.043939 ) 0.62081637 WF centre and spread 3 ( 0.029694, 0.112381, -0.178410 ) 0.54014196 WF centre and spread 4 ( -0.303947, 0.014741, 0.386507 ) 0.50424169 Sum of centres and spreads ( 0.004454, -0.001824, 0.466449 ) 2.26252212 110 0.395E-01 2.2625221159 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4609492 O_TOT= 2.2625221 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.3949863E-01 O_TOT= 0.3949863E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 111 WF centre and spread 1 ( 0.322827, -0.006485, 0.376504 ) 0.48250339 WF centre and spread 2 ( 0.001986, 0.032187, 0.052597 ) 0.66129935 WF centre and spread 3 ( -0.003011, -0.032358, -0.271541 ) 0.50898747 WF centre and spread 4 ( -0.326607, 0.007987, 0.304829 ) 0.56928782 Sum of centres and spreads ( -0.004805, 0.001331, 0.462389 ) 2.22207802 111 -0.404E-01 2.2220780215 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4205051 O_TOT= 2.2220780 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.4044409E-01 O_TOT= -0.4044409E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 112 WF centre and spread 1 ( 0.295945, -0.023432, 0.296530 ) 0.59979398 WF centre and spread 2 ( -0.025310, -0.094759, -0.003757 ) 0.64132361 WF centre and spread 3 ( 0.031326, 0.095958, -0.214902 ) 0.51784098 WF centre and spread 4 ( -0.297511, 0.019911, 0.388283 ) 0.50494365 Sum of centres and spreads ( 0.004451, -0.002321, 0.466153 ) 2.26390222 112 0.418E-01 2.2639022196 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4623293 O_TOT= 2.2639022 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.4182420E-01 O_TOT= 0.4182420E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 113 WF centre and spread 1 ( 0.321027, -0.004513, 0.378639 ) 0.48298799 WF centre and spread 2 ( 0.002872, 0.053785, 0.038180 ) 0.65752403 WF centre and spread 3 ( -0.002087, -0.054269, -0.257277 ) 0.51736787 WF centre and spread 4 ( -0.326741, 0.007020, 0.303230 ) 0.56990028 Sum of centres and spreads ( -0.004929, 0.002024, 0.462772 ) 2.22778017 113 -0.361E-01 2.2277801711 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4262073 O_TOT= 2.2277802 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.3612205E-01 O_TOT= -0.3612205E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 114 WF centre and spread 1 ( 0.294921, -0.021433, 0.298439 ) 0.60143765 WF centre and spread 2 ( -0.025153, -0.085445, 0.021342 ) 0.64806357 WF centre and spread 3 ( 0.030093, 0.079255, -0.239763 ) 0.50278675 WF centre and spread 4 ( -0.295318, 0.024981, 0.385994 ) 0.50672240 Sum of centres and spreads ( 0.004543, -0.002642, 0.466013 ) 2.25901037 114 0.312E-01 2.2590103685 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4574375 O_TOT= 2.2590104 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.3123020E-01 O_TOT= 0.3123020E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 115 WF centre and spread 1 ( 0.319976, -0.004049, 0.379701 ) 0.48333108 WF centre and spread 2 ( 0.003801, 0.071726, 0.019393 ) 0.65189623 WF centre and spread 3 ( -0.001685, -0.071800, -0.238199 ) 0.52916955 WF centre and spread 4 ( -0.327088, 0.006476, 0.302244 ) 0.56987448 Sum of centres and spreads ( -0.004995, 0.002353, 0.463139 ) 2.23427133 115 -0.247E-01 2.2342713324 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4326984 O_TOT= 2.2342713 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2473904E-01 O_TOT= -0.2473904E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 116 WF centre and spread 1 ( 0.296776, -0.018352, 0.301468 ) 0.60041929 WF centre and spread 2 ( -0.024271, -0.077948, 0.037352 ) 0.65135963 WF centre and spread 3 ( 0.027200, 0.064886, -0.255889 ) 0.49320278 WF centre and spread 4 ( -0.295043, 0.028681, 0.382886 ) 0.50812029 Sum of centres and spreads ( 0.004662, -0.002733, 0.465816 ) 2.25310198 116 0.188E-01 2.2531019846 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4515291 O_TOT= 2.2531020 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.1883065E-01 O_TOT= 0.1883065E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 117 WF centre and spread 1 ( 0.319178, -0.004202, 0.380411 ) 0.48353069 WF centre and spread 2 ( 0.004878, 0.085572, -0.001877 ) 0.64491321 WF centre and spread 3 ( -0.001632, -0.085398, -0.216411 ) 0.54251477 WF centre and spread 4 ( -0.327466, 0.006362, 0.301342 ) 0.56967261 Sum of centres and spreads ( -0.005042, 0.002335, 0.463464 ) 2.24063129 117 -0.125E-01 2.2406312871 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4390584 O_TOT= 2.2406313 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.1247070E-01 O_TOT= -0.1247070E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 118 WF centre and spread 1 ( 0.298923, -0.015466, 0.304030 ) 0.59887365 WF centre and spread 2 ( -0.022866, -0.070388, 0.048764 ) 0.65397414 WF centre and spread 3 ( 0.024360, 0.051902, -0.267113 ) 0.48636041 WF centre and spread 4 ( -0.295672, 0.031283, 0.379938 ) 0.50886360 Sum of centres and spreads ( 0.004746, -0.002669, 0.465618 ) 2.24807180 118 0.744E-02 2.2480717966 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4464989 O_TOT= 2.2480718 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.7440509E-02 O_TOT= 0.7440509E-02 <-- DLTA ------------------------------------------------------------------------------ Cycle: 119 WF centre and spread 1 ( 0.318529, -0.004742, 0.380905 ) 0.48361568 WF centre and spread 2 ( 0.006191, 0.096705, -0.026824 ) 0.63594893 WF centre and spread 3 ( -0.001875, -0.096357, -0.190783 ) 0.55780288 WF centre and spread 4 ( -0.327925, 0.006407, 0.300448 ) 0.56931292 Sum of centres and spreads ( -0.005080, 0.002013, 0.463746 ) 2.24668041 119 -0.139E-02 2.2466804136 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4451075 O_TOT= 2.2466804 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.1391383E-02 O_TOT= -0.1391383E-02 <-- DLTA ------------------------------------------------------------------------------ Cycle: 120 WF centre and spread 1 ( 0.300950, -0.012806, 0.306099 ) 0.59723754 WF centre and spread 2 ( -0.020756, -0.061305, 0.057728 ) 0.65675761 WF centre and spread 3 ( 0.021618, 0.038619, -0.275726 ) 0.48084078 WF centre and spread 4 ( -0.297016, 0.033029, 0.377328 ) 0.50886163 Sum of centres and spreads ( 0.004796, -0.002462, 0.465430 ) 2.24369755 120 -0.298E-02 2.2436975535 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4421247 O_TOT= 2.2436976 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2982860E-02 O_TOT= -0.2982860E-02 <-- DLTA ------------------------------------------------------------------------------ Cycle: 121 WF centre and spread 1 ( 0.317937, -0.005471, 0.381298 ) 0.48367834 WF centre and spread 2 ( -0.004596, -0.106863, -0.155373 ) 0.57593245 WF centre and spread 3 ( 0.003087, 0.111353, -0.065499 ) 0.61558901 WF centre and spread 4 ( -0.321572, 0.002362, 0.303939 ) 0.57714060 Sum of centres and spreads ( -0.005143, 0.001382, 0.464365 ) 2.25234040 121 0.864E-02 2.2523403999 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4507675 O_TOT= 2.2523404 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.8642846E-02 O_TOT= 0.8642846E-02 <-- DLTA ------------------------------------------------------------------------------ Cycle: 122 WF centre and spread 1 ( 0.305908, -0.004955, 0.306770 ) 0.59421984 WF centre and spread 2 ( 0.012755, 0.025656, -0.282708 ) 0.47714700 WF centre and spread 3 ( -0.014346, -0.053852, 0.063010 ) 0.65727938 WF centre and spread 4 ( -0.299221, 0.030841, 0.378089 ) 0.50779928 Sum of centres and spreads ( 0.005096, -0.002309, 0.465162 ) 2.23644550 122 -0.159E-01 2.2364454982 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4348726 O_TOT= 2.2364455 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.1589490E-01 O_TOT= -0.1589490E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 123 WF centre and spread 1 ( 0.316956, -0.012202, 0.380091 ) 0.48355345 WF centre and spread 2 ( -0.008078, -0.094955, -0.190962 ) 0.55912826 WF centre and spread 3 ( 0.006259, 0.105888, -0.029200 ) 0.62766709 WF centre and spread 4 ( -0.320342, 0.003653, 0.304002 ) 0.57855255 Sum of centres and spreads ( -0.005205, 0.002384, 0.463931 ) 2.24890134 123 0.125E-01 2.2489013438 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4473285 O_TOT= 2.2489013 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.1245585E-01 O_TOT= 0.1245585E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 124 WF centre and spread 1 ( 0.306262, -0.007377, 0.305709 ) 0.59374332 WF centre and spread 2 ( 0.012945, 0.048357, -0.271850 ) 0.48459398 WF centre and spread 3 ( -0.016462, -0.071086, 0.049992 ) 0.65142480 WF centre and spread 4 ( -0.297658, 0.027271, 0.381608 ) 0.50943971 Sum of centres and spreads ( 0.005087, -0.002836, 0.465459 ) 2.23920182 124 -0.970E-02 2.2392018210 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4376289 O_TOT= 2.2392018 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.9699523E-02 O_TOT= -0.9699523E-02 <-- DLTA ------------------------------------------------------------------------------ Cycle: 125 WF centre and spread 1 ( 0.319251, -0.009379, 0.379104 ) 0.48337024 WF centre and spread 2 ( -0.006160, -0.082721, -0.219991 ) 0.54109641 WF centre and spread 3 ( 0.004544, 0.091467, -0.000385 ) 0.64050437 WF centre and spread 4 ( -0.322703, 0.003319, 0.304802 ) 0.57530370 Sum of centres and spreads ( -0.005067, 0.002686, 0.463530 ) 2.24027472 125 0.107E-02 2.2402747206 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4387018 O_TOT= 2.2402747 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.1072900E-02 O_TOT= 0.1072900E-02 <-- DLTA ------------------------------------------------------------------------------ Cycle: 126 WF centre and spread 1 ( 0.304420, -0.009883, 0.305377 ) 0.59511041 WF centre and spread 2 ( 0.016726, 0.069007, -0.254906 ) 0.49392958 WF centre and spread 3 ( -0.018484, -0.085914, 0.032001 ) 0.64489056 WF centre and spread 4 ( -0.297744, 0.023730, 0.383505 ) 0.51092941 Sum of centres and spreads ( 0.004917, -0.003060, 0.465977 ) 2.24485996 126 0.459E-02 2.2448599612 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4432871 O_TOT= 2.2448600 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.4585241E-02 O_TOT= 0.4585241E-02 <-- DLTA ------------------------------------------------------------------------------ Cycle: 127 WF centre and spread 1 ( 0.320721, -0.006366, 0.378675 ) 0.48389918 WF centre and spread 2 ( -0.003908, -0.069894, -0.241013 ) 0.52696774 WF centre and spread 3 ( 0.003232, 0.075257, 0.020356 ) 0.64954517 WF centre and spread 4 ( -0.324982, 0.003573, 0.305218 ) 0.57214989 Sum of centres and spreads ( -0.004937, 0.002570, 0.463236 ) 2.23256199 127 -0.123E-01 2.2325619862 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4309891 O_TOT= 2.2325620 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.1229798E-01 O_TOT= -0.1229798E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 128 WF centre and spread 1 ( 0.302544, -0.012641, 0.304640 ) 0.59631203 WF centre and spread 2 ( 0.020806, 0.087044, -0.233250 ) 0.50575550 WF centre and spread 3 ( -0.019429, -0.096689, 0.009789 ) 0.63833619 WF centre and spread 4 ( -0.299205, 0.019371, 0.385232 ) 0.51068940 Sum of centres and spreads ( 0.004716, -0.002915, 0.466411 ) 2.25109312 128 0.185E-01 2.2510931220 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4495202 O_TOT= 2.2510931 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.1853114E-01 O_TOT= 0.1853114E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 129 WF centre and spread 1 ( 0.321031, -0.003684, 0.378964 ) 0.48499772 WF centre and spread 2 ( -0.001487, -0.056714, -0.256645 ) 0.51573031 WF centre and spread 3 ( 0.002389, 0.057721, 0.035809 ) 0.65608082 WF centre and spread 4 ( -0.326778, 0.004838, 0.304914 ) 0.56968176 Sum of centres and spreads ( -0.004845, 0.002161, 0.463042 ) 2.22649061 129 -0.246E-01 2.2264906131 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4249177 O_TOT= 2.2264906 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2460251E-01 O_TOT= -0.2460251E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 130 WF centre and spread 1 ( 0.300861, -0.015500, 0.303459 ) 0.59715512 WF centre and spread 2 ( 0.024893, 0.103300, -0.205823 ) 0.52062131 WF centre and spread 3 ( -0.019677, -0.104819, -0.017435 ) 0.63064893 WF centre and spread 4 ( -0.301571, 0.014602, 0.386488 ) 0.50914859 Sum of centres and spreads ( 0.004506, -0.002417, 0.466689 ) 2.25757395 130 0.311E-01 2.2575739530 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4560011 O_TOT= 2.2575740 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.3108334E-01 O_TOT= 0.3108334E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 131 WF centre and spread 1 ( 0.320567, -0.001773, 0.379623 ) 0.48620571 WF centre and spread 2 ( 0.000669, -0.042146, -0.268718 ) 0.50675791 WF centre and spread 3 ( 0.001536, 0.038346, 0.047922 ) 0.66066423 WF centre and spread 4 ( -0.327558, 0.007090, 0.304079 ) 0.56848232 Sum of centres and spreads ( -0.004787, 0.001516, 0.462907 ) 2.22211017 131 -0.355E-01 2.2221101703 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4205373 O_TOT= 2.2221102 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.3546378E-01 O_TOT= -0.3546378E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 132 WF centre and spread 1 ( 0.299887, -0.018232, 0.301884 ) 0.59724440 WF centre and spread 2 ( -0.021442, -0.112743, -0.053770 ) 0.61721833 WF centre and spread 3 ( 0.030310, 0.115709, -0.168373 ) 0.54544152 WF centre and spread 4 ( -0.304338, 0.013718, 0.386732 ) 0.50397669 Sum of centres and spreads ( 0.004418, -0.001548, 0.466473 ) 2.26388095 132 0.418E-01 2.2638809467 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4623081 O_TOT= 2.2638809 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.4177078E-01 O_TOT= 0.4177078E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 133 WF centre and spread 1 ( 0.323199, -0.006351, 0.376149 ) 0.48231502 WF centre and spread 2 ( 0.001568, 0.026424, 0.054912 ) 0.66195045 WF centre and spread 3 ( -0.003038, -0.027120, -0.273810 ) 0.50760219 WF centre and spread 4 ( -0.326515, 0.008152, 0.305074 ) 0.56927937 Sum of centres and spreads ( -0.004785, 0.001105, 0.462325 ) 2.22114703 133 -0.427E-01 2.2211470266 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4195741 O_TOT= 2.2211470 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.4273392E-01 O_TOT= -0.4273392E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 134 WF centre and spread 1 ( 0.296300, -0.023775, 0.296168 ) 0.59934049 WF centre and spread 2 ( -0.025354, -0.096972, -0.010940 ) 0.63913811 WF centre and spread 3 ( 0.031572, 0.099842, -0.207725 ) 0.52206447 WF centre and spread 4 ( -0.298083, 0.018711, 0.388677 ) 0.50452966 Sum of centres and spreads ( 0.004435, -0.002194, 0.466179 ) 2.26507272 134 0.439E-01 2.2650727243 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4634998 O_TOT= 2.2650727 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.4392570E-01 O_TOT= 0.4392570E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 135 WF centre and spread 1 ( 0.321304, -0.004640, 0.378347 ) 0.48286285 WF centre and spread 2 ( 0.002635, 0.049102, 0.041881 ) 0.65858422 WF centre and spread 3 ( -0.002201, -0.049769, -0.260995 ) 0.51507571 WF centre and spread 4 ( -0.326651, 0.007200, 0.303453 ) 0.56990501 Sum of centres and spreads ( -0.004913, 0.001893, 0.462687 ) 2.22642779 135 -0.386E-01 2.2264277865 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4248549 O_TOT= 2.2264278 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.3864494E-01 O_TOT= -0.3864494E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 136 WF centre and spread 1 ( 0.294633, -0.022101, 0.297746 ) 0.60152425 WF centre and spread 2 ( -0.025290, -0.087215, 0.016835 ) 0.64708337 WF centre and spread 3 ( 0.030711, 0.082728, -0.235182 ) 0.50548200 WF centre and spread 4 ( -0.295539, 0.023995, 0.386654 ) 0.50633514 Sum of centres and spreads ( 0.004515, -0.002593, 0.466053 ) 2.26042476 136 0.340E-01 2.2604247635 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4588519 O_TOT= 2.2604248 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.3399698E-01 O_TOT= 0.3399698E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 137 WF centre and spread 1 ( 0.320186, -0.004089, 0.379499 ) 0.48325634 WF centre and spread 2 ( 0.003589, 0.068183, 0.023746 ) 0.65324813 WF centre and spread 3 ( -0.001751, -0.068329, -0.242634 ) 0.52643862 WF centre and spread 4 ( -0.327007, 0.006548, 0.302450 ) 0.56990179 Sum of centres and spreads ( -0.004983, 0.002313, 0.463061 ) 2.23284488 137 -0.276E-01 2.2328448827 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4312720 O_TOT= 2.2328449 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2757988E-01 O_TOT= -0.2757988E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 138 WF centre and spread 1 ( 0.296298, -0.019030, 0.300822 ) 0.60072986 WF centre and spread 2 ( -0.024509, -0.079542, 0.034344 ) 0.65074814 WF centre and spread 3 ( 0.027852, 0.067869, -0.252880 ) 0.49499914 WF centre and spread 4 ( -0.295003, 0.027975, 0.383573 ) 0.50786420 Sum of centres and spreads ( 0.004638, -0.002728, 0.465860 ) 2.25434134 138 0.215E-01 2.2543413404 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4527684 O_TOT= 2.2543413 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2149646E-01 O_TOT= 0.2149646E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 139 WF centre and spread 1 ( 0.319336, -0.004123, 0.380279 ) 0.48350008 WF centre and spread 2 ( 0.004621, 0.082801, 0.003030 ) 0.64658128 WF centre and spread 3 ( -0.001612, -0.082677, -0.221449 ) 0.53944808 WF centre and spread 4 ( -0.327378, 0.006364, 0.301536 ) 0.56972997 Sum of centres and spreads ( -0.005032, 0.002364, 0.463397 ) 2.23925942 139 -0.151E-01 2.2392594150 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4376865 O_TOT= 2.2392594 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.1508193E-01 O_TOT= -0.1508193E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 140 WF centre and spread 1 ( 0.298460, -0.016075, 0.303515 ) 0.59922498 WF centre and spread 2 ( -0.023225, -0.072127, 0.046515 ) 0.65340313 WF centre and spread 3 ( 0.024969, 0.054717, -0.264926 ) 0.48771637 WF centre and spread 4 ( -0.295474, 0.030790, 0.380557 ) 0.50876010 Sum of centres and spreads ( 0.004731, -0.002695, 0.465661 ) 2.24910458 140 0.985E-02 2.2491045833 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4475317 O_TOT= 2.2491046 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.9845168E-02 O_TOT= 0.9845168E-02 <-- DLTA ------------------------------------------------------------------------------ Cycle: 141 WF centre and spread 1 ( 0.318664, -0.004603, 0.380808 ) 0.48360157 WF centre and spread 2 ( 0.005883, 0.094453, -0.020893 ) 0.63815246 WF centre and spread 3 ( -0.001806, -0.094135, -0.196875 ) 0.55422371 WF centre and spread 4 ( -0.327813, 0.006396, 0.300646 ) 0.56940688 Sum of centres and spreads ( -0.005072, 0.002111, 0.463687 ) 2.24538463 141 -0.372E-02 2.2453846268 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4438117 O_TOT= 2.2453846 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.3719957E-02 O_TOT= -0.3719957E-02 <-- DLTA ------------------------------------------------------------------------------ Cycle: 142 WF centre and spread 1 ( 0.300513, -0.013381, 0.305677 ) 0.59760324 WF centre and spread 2 ( -0.021299, -0.063514, 0.055921 ) 0.65611005 WF centre and spread 3 ( 0.022223, 0.041654, -0.273997 ) 0.48197670 WF centre and spread 4 ( -0.296650, 0.032719, 0.377869 ) 0.50893585 Sum of centres and spreads ( 0.004788, -0.002522, 0.465470 ) 2.24462585 142 -0.759E-03 2.2446258532 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4430530 O_TOT= 2.2446259 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.7587735E-03 O_TOT= -0.7587735E-03 <-- DLTA ------------------------------------------------------------------------------ Cycle: 143 WF centre and spread 1 ( 0.318065, -0.005300, 0.381217 ) 0.48366283 WF centre and spread 2 ( -0.004577, -0.105322, -0.163314 ) 0.57152916 WF centre and spread 3 ( 0.002976, 0.109857, -0.057619 ) 0.61907244 WF centre and spread 4 ( -0.321599, 0.002345, 0.304030 ) 0.57707643 Sum of centres and spreads ( -0.005136, 0.001581, 0.464314 ) 2.25134085 143 0.671E-02 2.2513408527 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4497680 O_TOT= 2.2513409 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.6715000E-02 O_TOT= 0.6715000E-02 <-- DLTA ------------------------------------------------------------------------------ Cycle: 144 WF centre and spread 1 ( 0.305513, -0.005447, 0.306667 ) 0.59459929 WF centre and spread 2 ( 0.013333, 0.030311, -0.281015 ) 0.47803754 WF centre and spread 3 ( -0.015132, -0.057894, 0.061127 ) 0.65607622 WF centre and spread 4 ( -0.298629, 0.030579, 0.378473 ) 0.50857975 Sum of centres and spreads ( 0.005085, -0.002451, 0.465252 ) 2.23729281 144 -0.140E-01 2.2372928082 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4357199 O_TOT= 2.2372928 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.1404804E-01 O_TOT= -0.1404804E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 145 WF centre and spread 1 ( 0.317500, -0.011684, 0.379814 ) 0.48342429 WF centre and spread 2 ( -0.007801, -0.092622, -0.197514 ) 0.55519009 WF centre and spread 3 ( 0.005825, 0.103305, -0.022694 ) 0.63054275 WF centre and spread 4 ( -0.320702, 0.003491, 0.304240 ) 0.57803548 Sum of centres and spreads ( -0.005178, 0.002489, 0.463846 ) 2.24719261 145 0.990E-02 2.2471926108 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4456197 O_TOT= 2.2471926 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.9899803E-02 O_TOT= 0.9899803E-02 <-- DLTA ------------------------------------------------------------------------------ Cycle: 146 WF centre and spread 1 ( 0.305917, -0.007835, 0.305635 ) 0.59402664 WF centre and spread 2 ( 0.013606, 0.052733, -0.268859 ) 0.48627092 WF centre and spread 3 ( -0.017021, -0.074532, 0.046801 ) 0.65006912 WF centre and spread 4 ( -0.297441, 0.026719, 0.381987 ) 0.50994655 Sum of centres and spreads ( 0.005062, -0.002916, 0.465564 ) 2.24031323 146 -0.688E-02 2.2403132276 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4387403 O_TOT= 2.2403132 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.6879383E-02 O_TOT= -0.6879383E-02 <-- DLTA ------------------------------------------------------------------------------ Cycle: 147 WF centre and spread 1 ( 0.319630, -0.008795, 0.378955 ) 0.48340633 WF centre and spread 2 ( -0.005753, -0.080157, -0.224756 ) 0.53799602 WF centre and spread 3 ( 0.004229, 0.088359, 0.004323 ) 0.64254657 WF centre and spread 4 ( -0.323146, 0.003286, 0.304939 ) 0.57468539 Sum of centres and spreads ( -0.005040, 0.002693, 0.463462 ) 2.23863430 147 -0.168E-02 2.2386343014 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4370614 O_TOT= 2.2386343 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.1678926E-02 O_TOT= -0.1678926E-02 <-- DLTA ------------------------------------------------------------------------------ Cycle: 148 WF centre and spread 1 ( 0.304048, -0.010413, 0.305255 ) 0.59536826 WF centre and spread 2 ( 0.017505, 0.072813, -0.250941 ) 0.49611321 WF centre and spread 3 ( -0.018753, -0.088370, 0.027872 ) 0.64358538 WF centre and spread 4 ( -0.297920, 0.022910, 0.383886 ) 0.51101440 Sum of centres and spreads ( 0.004881, -0.003059, 0.466073 ) 2.24608125 148 0.745E-02 2.2460812533 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4445084 O_TOT= 2.2460813 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.7446952E-02 O_TOT= 0.7446952E-02 <-- DLTA ------------------------------------------------------------------------------ Cycle: 149 WF centre and spread 1 ( 0.320868, -0.005786, 0.378685 ) 0.48408473 WF centre and spread 2 ( -0.003424, -0.067301, -0.244501 ) 0.52451519 WF centre and spread 3 ( 0.003037, 0.071856, 0.023794 ) 0.65102765 WF centre and spread 4 ( -0.325397, 0.003741, 0.305211 ) 0.57158156 Sum of centres and spreads ( -0.004916, 0.002508, 0.463190 ) 2.23120913 149 -0.149E-01 2.2312091253 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4296362 O_TOT= 2.2312091 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.1487213E-01 O_TOT= -0.1487213E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 150 WF centre and spread 1 ( 0.302179, -0.013212, 0.304440 ) 0.59651913 WF centre and spread 2 ( 0.021641, 0.090415, -0.228296 ) 0.50844575 WF centre and spread 3 ( -0.019524, -0.098489, 0.004812 ) 0.63694597 WF centre and spread 4 ( -0.299623, 0.018441, 0.385526 ) 0.51047180 Sum of centres and spreads ( 0.004673, -0.002845, 0.466481 ) 2.25238265 150 0.212E-01 2.2523826534 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4508098 O_TOT= 2.2523827 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2117353E-01 O_TOT= 0.2117353E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 151 WF centre and spread 1 ( 0.320983, -0.003233, 0.379078 ) 0.48524676 WF centre and spread 2 ( -0.001021, -0.053953, -0.259312 ) 0.51376160 WF centre and spread 3 ( 0.002238, 0.054019, 0.038465 ) 0.65714727 WF centre and spread 4 ( -0.327031, 0.005216, 0.304780 ) 0.56932473 Sum of centres and spreads ( -0.004831, 0.002050, 0.463011 ) 2.22548036 151 -0.269E-01 2.2254803581 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4239075 O_TOT= 2.2254804 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2690230E-01 O_TOT= -0.2690230E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 152 WF centre and spread 1 ( 0.300588, -0.016066, 0.303169 ) 0.59724965 WF centre and spread 2 ( 0.025656, 0.106401, -0.199361 ) 0.52411503 WF centre and spread 3 ( -0.019670, -0.106218, -0.023762 ) 0.62877282 WF centre and spread 4 ( -0.302107, 0.013614, 0.386674 ) 0.50871937 Sum of centres and spreads ( 0.004466, -0.002269, 0.466720 ) 2.25885687 152 0.334E-01 2.2588568686 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4572840 O_TOT= 2.2588569 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.3337651E-01 O_TOT= 0.3337651E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 153 WF centre and spread 1 ( 0.320429, -0.001494, 0.379768 ) 0.48641805 WF centre and spread 2 ( 0.001037, -0.038921, -0.270780 ) 0.50522116 WF centre and spread 3 ( 0.001307, 0.034138, 0.050017 ) 0.66135684 WF centre and spread 4 ( -0.327550, 0.007635, 0.303878 ) 0.56843456 Sum of centres and spreads ( -0.004778, 0.001358, 0.462884 ) 2.22143062 153 -0.374E-01 2.2214306164 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4198577 O_TOT= 2.2214306 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.3742625E-01 O_TOT= -0.3742625E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 154 WF centre and spread 1 ( 0.299846, -0.018736, 0.301542 ) 0.59711910 WF centre and spread 2 ( -0.021531, -0.113719, -0.062442 ) 0.61390315 WF centre and spread 3 ( 0.030721, 0.118292, -0.159524 ) 0.55007190 WF centre and spread 4 ( -0.304645, 0.012870, 0.386905 ) 0.50376821 Sum of centres and spreads ( 0.004391, -0.001294, 0.466480 ) 2.26486236 154 0.434E-01 2.2648623550 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4632895 O_TOT= 2.2648624 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.4343174E-01 O_TOT= 0.4343174E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 155 WF centre and spread 1 ( 0.323510, -0.006220, 0.375854 ) 0.48215430 WF centre and spread 2 ( 0.001202, 0.021450, 0.056557 ) 0.66239202 WF centre and spread 3 ( -0.003052, -0.022612, -0.275412 ) 0.50664513 WF centre and spread 4 ( -0.326428, 0.008284, 0.305278 ) 0.56928518 Sum of centres and spreads ( -0.004769, 0.000903, 0.462277 ) 2.22047663 155 -0.444E-01 2.2204766267 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4189037 O_TOT= 2.2204766 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.4438573E-01 O_TOT= -0.4438573E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 156 WF centre and spread 1 ( 0.296768, -0.023961, 0.295972 ) 0.59882544 WF centre and spread 2 ( -0.025359, -0.098931, -0.017665 ) 0.63693324 WF centre and spread 3 ( 0.031653, 0.103159, -0.201054 ) 0.52599243 WF centre and spread 4 ( -0.298636, 0.017666, 0.388943 ) 0.50418448 Sum of centres and spreads ( 0.004426, -0.002067, 0.466197 ) 2.26593559 156 0.455E-01 2.2659355880 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4643627 O_TOT= 2.2659356 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.4545896E-01 O_TOT= 0.4545896E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 157 WF centre and spread 1 ( 0.321549, -0.004751, 0.378087 ) 0.48275241 WF centre and spread 2 ( 0.002417, 0.044881, 0.044869 ) 0.65942475 WF centre and spread 3 ( -0.002294, -0.045737, -0.263986 ) 0.51323059 WF centre and spread 4 ( -0.326571, 0.007370, 0.303646 ) 0.56990765 Sum of centres and spreads ( -0.004898, 0.001764, 0.462617 ) 2.22531541 157 -0.406E-01 2.2253154054 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4237425 O_TOT= 2.2253154 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.4062018E-01 O_TOT= -0.4062018E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 158 WF centre and spread 1 ( 0.294471, -0.022643, 0.297180 ) 0.60151776 WF centre and spread 2 ( -0.025391, -0.088803, 0.012589 ) 0.64610509 WF centre and spread 3 ( 0.031203, 0.085806, -0.230872 ) 0.50801855 WF centre and spread 4 ( -0.295793, 0.023099, 0.387190 ) 0.50598812 Sum of centres and spreads ( 0.004491, -0.002541, 0.466087 ) 2.26162952 158 0.363E-01 2.2616295224 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4600566 O_TOT= 2.2616295 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.3631412E-01 O_TOT= 0.3631412E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 159 WF centre and spread 1 ( 0.320379, -0.004148, 0.379308 ) 0.48318196 WF centre and spread 2 ( 0.003411, 0.064971, 0.027391 ) 0.65435897 WF centre and spread 3 ( -0.001824, -0.065186, -0.246337 ) 0.52415878 WF centre and spread 4 ( -0.326938, 0.006629, 0.302629 ) 0.56992010 Sum of centres and spreads ( -0.004972, 0.002265, 0.462991 ) 2.23161981 159 -0.300E-01 2.2316198067 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4300469 O_TOT= 2.2316198 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.3000972E-01 O_TOT= -0.3000972E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 160 WF centre and spread 1 ( 0.295898, -0.019620, 0.300247 ) 0.60097649 WF centre and spread 2 ( -0.024694, -0.080914, 0.031571 ) 0.65019395 WF centre and spread 3 ( 0.028417, 0.070494, -0.250090 ) 0.49665611 WF centre and spread 4 ( -0.295005, 0.027324, 0.384169 ) 0.50761839 Sum of centres and spreads ( 0.004616, -0.002717, 0.465898 ) 2.25544494 160 0.238E-01 2.2554449412 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4538720 O_TOT= 2.2554449 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2382513E-01 O_TOT= 0.2382513E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 161 WF centre and spread 1 ( 0.319478, -0.004072, 0.380157 ) 0.48346828 WF centre and spread 2 ( 0.004410, 0.080315, 0.007119 ) 0.64794616 WF centre and spread 3 ( -0.001607, -0.080237, -0.225642 ) 0.53688418 WF centre and spread 4 ( -0.327305, 0.006374, 0.301704 ) 0.56977356 Sum of centres and spreads ( -0.005024, 0.002379, 0.463338 ) 2.23807218 161 -0.174E-01 2.2380721804 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4364993 O_TOT= 2.2380722 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.1737276E-01 O_TOT= -0.1737276E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 162 WF centre and spread 1 ( 0.298057, -0.016607, 0.303054 ) 0.59952334 WF centre and spread 2 ( -0.023508, -0.073572, 0.044486 ) 0.65291739 WF centre and spread 3 ( 0.025498, 0.057133, -0.262943 ) 0.48893448 WF centre and spread 4 ( -0.295331, 0.030334, 0.381101 ) 0.50864426 Sum of centres and spreads ( 0.004716, -0.002712, 0.465698 ) 2.25001947 162 0.119E-01 2.2500194699 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4484466 O_TOT= 2.2500195 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.1194729E-01 O_TOT= 0.1194729E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 163 WF centre and spread 1 ( 0.318783, -0.004491, 0.380721 ) 0.48358805 WF centre and spread 2 ( 0.005628, 0.092438, -0.016037 ) 0.63992317 WF centre and spread 3 ( -0.001752, -0.092150, -0.201864 ) 0.55126560 WF centre and spread 4 ( -0.327723, 0.006386, 0.300815 ) 0.56948050 Sum of centres and spreads ( -0.005065, 0.002183, 0.463635 ) 2.24425732 163 -0.576E-02 2.2442573232 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4426844 O_TOT= 2.2442573 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.5762147E-02 O_TOT= -0.5762147E-02 <-- DLTA ------------------------------------------------------------------------------ Cycle: 164 WF centre and spread 1 ( 0.300136, -0.013876, 0.305302 ) 0.59791335 WF centre and spread 2 ( -0.021725, -0.065296, 0.054303 ) 0.65557381 WF centre and spread 3 ( 0.022739, 0.044188, -0.272448 ) 0.48298153 WF centre and spread 4 ( -0.296370, 0.032419, 0.378348 ) 0.50896390 Sum of centres and spreads ( 0.004780, -0.002566, 0.465506 ) 2.24543260 164 0.118E-02 2.2454325957 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4438597 O_TOT= 2.2454326 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.1175272E-02 O_TOT= 0.1175272E-02 <-- DLTA ------------------------------------------------------------------------------ Cycle: 165 WF centre and spread 1 ( 0.318175, -0.005158, 0.381146 ) 0.48365083 WF centre and spread 2 ( -0.004544, -0.103857, -0.169771 ) 0.56790602 WF centre and spread 3 ( 0.002884, 0.108421, -0.051209 ) 0.62186171 WF centre and spread 4 ( -0.321644, 0.002329, 0.304101 ) 0.57699592 Sum of centres and spreads ( -0.005129, 0.001735, 0.464267 ) 2.25041449 165 0.498E-02 2.2504144877 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4488416 O_TOT= 2.2504145 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.4981892E-02 O_TOT= 0.4981892E-02 <-- DLTA ------------------------------------------------------------------------------ Cycle: 166 WF centre and spread 1 ( 0.305178, -0.005874, 0.306573 ) 0.59491388 WF centre and spread 2 ( 0.013836, 0.034175, -0.279390 ) 0.47890925 WF centre and spread 3 ( -0.015743, -0.061136, 0.059315 ) 0.65505081 WF centre and spread 4 ( -0.298199, 0.030276, 0.378832 ) 0.50916928 Sum of centres and spreads ( 0.005073, -0.002558, 0.465331 ) 2.23804322 166 -0.124E-01 2.2380432183 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4364703 O_TOT= 2.2380432 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.1237127E-01 O_TOT= -0.1237127E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 167 WF centre and spread 1 ( 0.317942, -0.011217, 0.379600 ) 0.48334349 WF centre and spread 2 ( -0.007533, -0.090624, -0.202676 ) 0.55203300 WF centre and spread 3 ( 0.005473, 0.101032, -0.017576 ) 0.63280457 WF centre and spread 4 ( -0.321036, 0.003367, 0.304428 ) 0.57756141 Sum of centres and spreads ( -0.005154, 0.002558, 0.463777 ) 2.24574247 167 0.770E-02 2.2457424715 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4441696 O_TOT= 2.2457425 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.7699253E-02 O_TOT= 0.7699253E-02 <-- DLTA ------------------------------------------------------------------------------ Cycle: 168 WF centre and spread 1 ( 0.305617, -0.008231, 0.305573 ) 0.59426591 WF centre and spread 2 ( 0.014190, 0.056285, -0.266207 ) 0.48774721 WF centre and spread 3 ( -0.017434, -0.077225, 0.043977 ) 0.64894842 WF centre and spread 4 ( -0.297334, 0.026202, 0.382309 ) 0.51029874 Sum of centres and spreads ( 0.005039, -0.002969, 0.465651 ) 2.24126027 168 -0.448E-02 2.2412602746 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4396874 O_TOT= 2.2412603 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.4482197E-02 O_TOT= -0.4482197E-02 <-- DLTA ------------------------------------------------------------------------------ Cycle: 169 WF centre and spread 1 ( 0.319915, -0.008298, 0.378855 ) 0.48346316 WF centre and spread 2 ( -0.005397, -0.078022, -0.228487 ) 0.53553008 WF centre and spread 3 ( 0.003987, 0.085720, 0.008005 ) 0.64414687 WF centre and spread 4 ( -0.323523, 0.003286, 0.305035 ) 0.57416188 Sum of centres and spreads ( -0.005018, 0.002687, 0.463408 ) 2.23730199 169 -0.396E-02 2.2373019893 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4357291 O_TOT= 2.2373020 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.3958285E-02 O_TOT= -0.3958285E-02 <-- DLTA ------------------------------------------------------------------------------ Cycle: 170 WF centre and spread 1 ( 0.303736, -0.010862, 0.305144 ) 0.59557747 WF centre and spread 2 ( 0.018168, 0.075897, -0.247507 ) 0.49799613 WF centre and spread 3 ( -0.018943, -0.090289, 0.024321 ) 0.64250265 WF centre and spread 4 ( -0.298113, 0.022206, 0.384191 ) 0.51103224 Sum of centres and spreads ( 0.004848, -0.003048, 0.466150 ) 2.24710848 170 0.981E-02 2.2471084834 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4455356 O_TOT= 2.2471085 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.9806494E-02 O_TOT= 0.9806494E-02 <-- DLTA ------------------------------------------------------------------------------ Cycle: 171 WF centre and spread 1 ( 0.320956, -0.005318, 0.378713 ) 0.48425501 WF centre and spread 2 ( -0.003018, -0.065135, -0.247251 ) 0.52255823 WF centre and spread 3 ( 0.002888, 0.068989, 0.026508 ) 0.65218984 WF centre and spread 4 ( -0.325724, 0.003912, 0.305184 ) 0.57113325 Sum of centres and spreads ( -0.004899, 0.002449, 0.463155 ) 2.23013633 171 -0.170E-01 2.2301363279 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4285634 O_TOT= 2.2301363 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.1697216E-01 O_TOT= -0.1697216E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 172 WF centre and spread 1 ( 0.301883, -0.013688, 0.304259 ) 0.59667879 WF centre and spread 2 ( 0.022333, 0.093169, -0.223994 ) 0.51077995 WF centre and spread 3 ( -0.019584, -0.099914, 0.000514 ) 0.63574839 WF centre and spread 4 ( -0.299995, 0.017658, 0.385754 ) 0.51025377 Sum of centres and spreads ( 0.004638, -0.002776, 0.466534 ) 2.25346090 172 0.233E-01 2.2534608965 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4518880 O_TOT= 2.2534609 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2332457E-01 O_TOT= 0.2332457E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 173 WF centre and spread 1 ( 0.320922, -0.002883, 0.379182 ) 0.48545419 WF centre and spread 2 ( -0.000645, -0.051608, -0.261429 ) 0.51219117 WF centre and spread 3 ( 0.002110, 0.050883, 0.040581 ) 0.65797675 WF centre and spread 4 ( -0.327208, 0.005560, 0.304654 ) 0.56906965 Sum of centres and spreads ( -0.004821, 0.001951, 0.462987 ) 2.22469176 173 -0.288E-01 2.2246917623 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4231189 O_TOT= 2.2246918 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2876913E-01 O_TOT= -0.2876913E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 174 WF centre and spread 1 ( 0.300386, -0.016531, 0.302917 ) 0.59730292 WF centre and spread 2 ( 0.026264, 0.108935, -0.193684 ) 0.52717971 WF centre and spread 3 ( -0.019652, -0.107324, -0.029306 ) 0.62708347 WF centre and spread 4 ( -0.302562, 0.012789, 0.386810 ) 0.50833756 Sum of centres and spreads ( 0.004435, -0.002131, 0.466738 ) 2.25990367 174 0.352E-01 2.2599036659 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4583308 O_TOT= 2.2599037 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.3521190E-01 O_TOT= 0.3521190E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 175 WF centre and spread 1 ( 0.320310, -0.001287, 0.379888 ) 0.48658092 WF centre and spread 2 ( 0.001322, -0.036137, -0.272401 ) 0.50401588 WF centre and spread 3 ( 0.001093, 0.030538, 0.051670 ) 0.66187105 WF centre and spread 4 ( -0.327495, 0.008105, 0.303709 ) 0.56844951 Sum of centres and spreads ( -0.004770, 0.001219, 0.462866 ) 2.22091735 175 -0.390E-01 2.2209173492 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4193445 O_TOT= 2.2209173 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.3898632E-01 O_TOT= -0.3898632E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 176 WF centre and spread 1 ( 0.299865, -0.019136, 0.301258 ) 0.59696738 WF centre and spread 2 ( -0.021590, -0.114387, -0.070043 ) 0.61088685 WF centre and spread 3 ( 0.030983, 0.120296, -0.151776 ) 0.55409495 WF centre and spread 4 ( -0.304887, 0.012162, 0.387039 ) 0.50360424 Sum of centres and spreads ( 0.004371, -0.001065, 0.466477 ) 2.26555342 176 0.446E-01 2.2655534166 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4639805 O_TOT= 2.2655534 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.4463607E-01 O_TOT= 0.4463607E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 177 WF centre and spread 1 ( 0.323768, -0.006092, 0.375610 ) 0.48201973 WF centre and spread 2 ( 0.000882, 0.017160, 0.057722 ) 0.66268671 WF centre and spread 3 ( -0.003055, -0.018730, -0.276540 ) 0.50598822 WF centre and spread 4 ( -0.326350, 0.008386, 0.305449 ) 0.56930012 Sum of centres and spreads ( -0.004755, 0.000723, 0.462241 ) 2.21999478 177 -0.456E-01 2.2199947755 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4184219 O_TOT= 2.2199948 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.4555864E-01 O_TOT= -0.4555864E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 178 WF centre and spread 1 ( 0.297298, -0.024030, 0.295896 ) 0.59828729 WF centre and spread 2 ( -0.025333, -0.100655, -0.023908 ) 0.63475346 WF centre and spread 3 ( 0.031612, 0.105984, -0.194900 ) 0.52961642 WF centre and spread 4 ( -0.299153, 0.016759, 0.389119 ) 0.50389773 Sum of centres and spreads ( 0.004423, -0.001942, 0.466207 ) 2.26655491 178 0.466E-01 2.2665549068 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4649820 O_TOT= 2.2665549 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.4656013E-01 O_TOT= 0.4656013E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 179 WF centre and spread 1 ( 0.321764, -0.004841, 0.377859 ) 0.48265787 WF centre and spread 2 ( 0.002214, 0.041082, 0.047293 ) 0.66009569 WF centre and spread 3 ( -0.002366, -0.042129, -0.266409 ) 0.51173398 WF centre and spread 4 ( -0.326498, 0.007526, 0.303814 ) 0.56991035 Sum of centres and spreads ( -0.004885, 0.001638, 0.462558 ) 2.22439790 179 -0.422E-01 2.2243978958 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4228250 O_TOT= 2.2243979 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.4215701E-01 O_TOT= -0.4215701E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 180 WF centre and spread 1 ( 0.294415, -0.023076, 0.296725 ) 0.60143903 WF centre and spread 2 ( -0.025464, -0.090241, 0.008592 ) 0.64512771 WF centre and spread 3 ( 0.031587, 0.088543, -0.226827 ) 0.51040190 WF centre and spread 4 ( -0.296066, 0.022287, 0.387624 ) 0.50568056 Sum of centres and spreads ( 0.004471, -0.002487, 0.466114 ) 2.26264920 180 0.383E-01 2.2626492031 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4610763 O_TOT= 2.2626492 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.3825131E-01 O_TOT= 0.3825131E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 181 WF centre and spread 1 ( 0.320555, -0.004217, 0.379129 ) 0.48310989 WF centre and spread 2 ( 0.003258, 0.062049, 0.030477 ) 0.65528467 WF centre and spread 3 ( -0.001899, -0.062332, -0.249465 ) 0.52223433 WF centre and spread 4 ( -0.326877, 0.006713, 0.302788 ) 0.56993209 Sum of centres and spreads ( -0.004962, 0.002213, 0.462929 ) 2.23056098 181 -0.321E-01 2.2305609843 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4289881 O_TOT= 2.2305610 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.3208822E-01 O_TOT= -0.3208822E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 182 WF centre and spread 1 ( 0.295565, -0.020137, 0.299736 ) 0.60116973 WF centre and spread 2 ( -0.024840, -0.082114, 0.029004 ) 0.64968245 WF centre and spread 3 ( 0.028907, 0.072825, -0.247496 ) 0.49819121 WF centre and spread 4 ( -0.295036, 0.026724, 0.384688 ) 0.50738648 Sum of centres and spreads ( 0.004597, -0.002702, 0.465931 ) 2.25642986 182 0.259E-01 2.2564298616 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4548570 O_TOT= 2.2564299 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2586888E-01 O_TOT= 0.2586888E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 183 WF centre and spread 1 ( 0.319608, -0.004042, 0.380043 ) 0.48343583 WF centre and spread 2 ( 0.004233, 0.078071, 0.010582 ) 0.64908411 WF centre and spread 3 ( -0.001613, -0.078037, -0.229191 ) 0.53470855 WF centre and spread 4 ( -0.327244, 0.006390, 0.301850 ) 0.56980730 Sum of centres and spreads ( -0.005017, 0.002382, 0.463285 ) 2.23703579 183 -0.194E-01 2.2370357882 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4354629 O_TOT= 2.2370358 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.1939407E-01 O_TOT= -0.1939407E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 184 WF centre and spread 1 ( 0.297705, -0.017077, 0.302637 ) 0.59977879 WF centre and spread 2 ( -0.023738, -0.074796, 0.042645 ) 0.65249645 WF centre and spread 3 ( 0.025961, 0.059237, -0.261135 ) 0.49003732 WF centre and spread 4 ( -0.295225, 0.029913, 0.381582 ) 0.50852395 Sum of centres and spreads ( 0.004702, -0.002723, 0.465730 ) 2.25083653 184 0.138E-01 2.2508365258 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4492636 O_TOT= 2.2508365 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.1380074E-01 O_TOT= 0.1380074E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 185 WF centre and spread 1 ( 0.318888, -0.004401, 0.380641 ) 0.48357484 WF centre and spread 2 ( 0.005413, 0.090630, -0.011984 ) 0.64137844 WF centre and spread 3 ( -0.001711, -0.090370, -0.206029 ) 0.54877804 WF centre and spread 4 ( -0.327648, 0.006377, 0.300961 ) 0.56953924 Sum of centres and spreads ( -0.005059, 0.002235, 0.463589 ) 2.24327056 185 -0.757E-02 2.2432705593 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4416977 O_TOT= 2.2432706 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.7565966E-02 O_TOT= -0.7565966E-02 <-- DLTA ------------------------------------------------------------------------------ Cycle: 186 WF centre and spread 1 ( 0.299806, -0.014308, 0.304967 ) 0.59817987 WF centre and spread 2 ( -0.022067, -0.066769, 0.052848 ) 0.65512174 WF centre and spread 3 ( 0.023184, 0.046343, -0.271052 ) 0.48387655 WF centre and spread 4 ( -0.296152, 0.032134, 0.378774 ) 0.50896373 Sum of centres and spreads ( 0.004772, -0.002600, 0.465536 ) 2.24614189 186 0.287E-02 2.2461418920 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4445690 O_TOT= 2.2461419 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2871333E-02 O_TOT= 0.2871333E-02 <-- DLTA ------------------------------------------------------------------------------ Cycle: 187 WF centre and spread 1 ( 0.318271, -0.005038, 0.381082 ) 0.48364104 WF centre and spread 2 ( -0.004504, -0.102494, -0.175116 ) 0.56487946 WF centre and spread 3 ( 0.002808, 0.107074, -0.045900 ) 0.62414186 WF centre and spread 4 ( -0.321699, 0.002314, 0.304157 ) 0.57690779 Sum of centres and spreads ( -0.005123, 0.001856, 0.464223 ) 2.24957015 187 0.343E-02 2.2495701532 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4479973 O_TOT= 2.2495702 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.3428261E-02 O_TOT= 0.3428261E-02 <-- DLTA ------------------------------------------------------------------------------ Cycle: 188 WF centre and spread 1 ( 0.304891, -0.006246, 0.306487 ) 0.59517824 WF centre and spread 2 ( 0.014279, 0.037434, -0.277859 ) 0.47973968 WF centre and spread 3 ( -0.016228, -0.063792, 0.057611 ) 0.65416881 WF centre and spread 4 ( -0.297881, 0.029962, 0.379161 ) 0.50962348 Sum of centres and spreads ( 0.005061, -0.002642, 0.465400 ) 2.23871021 188 -0.109E-01 2.2387102091 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4371373 O_TOT= 2.2387102 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.1085994E-01 O_TOT= -0.1085994E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 189 WF centre and spread 1 ( 0.318306, -0.010797, 0.379434 ) 0.48329532 WF centre and spread 2 ( -0.007281, -0.088895, -0.206853 ) 0.54943998 WF centre and spread 3 ( 0.005183, 0.099025, -0.013438 ) 0.63463410 WF centre and spread 4 ( -0.321340, 0.003273, 0.304578 ) 0.57713289 Sum of centres and spreads ( -0.005133, 0.002606, 0.463720 ) 2.24450229 189 0.579E-02 2.2445022918 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4429294 O_TOT= 2.2445023 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.5792083E-02 O_TOT= 0.5792083E-02 <-- DLTA ------------------------------------------------------------------------------ Cycle: 190 WF centre and spread 1 ( 0.305354, -0.008577, 0.305518 ) 0.59447091 WF centre and spread 2 ( 0.014707, 0.059235, -0.263845 ) 0.48905441 WF centre and spread 3 ( -0.017750, -0.079392, 0.041469 ) 0.64800428 WF centre and spread 4 ( -0.297294, 0.025728, 0.382584 ) 0.51054930 Sum of centres and spreads ( 0.005017, -0.003005, 0.465726 ) 2.24207890 190 -0.242E-02 2.2420788988 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4405060 O_TOT= 2.2420789 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2423393E-02 O_TOT= -0.2423393E-02 <-- DLTA ------------------------------------------------------------------------------ Cycle: 191 WF centre and spread 1 ( 0.320133, -0.007871, 0.378788 ) 0.48352985 WF centre and spread 2 ( -0.005082, -0.076209, -0.231500 ) 0.53351251 WF centre and spread 3 ( 0.003795, 0.083446, 0.010977 ) 0.64543972 WF centre and spread 4 ( -0.323845, 0.003306, 0.305101 ) 0.57371596 Sum of centres and spreads ( -0.004999, 0.002673, 0.463366 ) 2.23619803 191 -0.588E-02 2.2361980322 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4346251 O_TOT= 2.2361980 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.5880867E-02 O_TOT= -0.5880867E-02 <-- DLTA ------------------------------------------------------------------------------ Cycle: 192 WF centre and spread 1 ( 0.303470, -0.011249, 0.305044 ) 0.59575092 WF centre and spread 2 ( 0.018741, 0.078460, -0.244494 ) 0.49964352 WF centre and spread 3 ( -0.019083, -0.091837, 0.021221 ) 0.64158205 WF centre and spread 4 ( -0.298308, 0.021595, 0.384441 ) 0.51101198 Sum of centres and spreads ( 0.004820, -0.003031, 0.466212 ) 2.24798846 192 0.118E-01 2.2479884566 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4464156 O_TOT= 2.2479885 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.1179042E-01 O_TOT= 0.1179042E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 193 WF centre and spread 1 ( 0.321007, -0.004931, 0.378751 ) 0.48440916 WF centre and spread 2 ( -0.002674, -0.063285, -0.249487 ) 0.52095298 WF centre and spread 3 ( 0.002769, 0.066528, 0.028716 ) 0.65312848 WF centre and spread 4 ( -0.325987, 0.004081, 0.305147 ) 0.57077267 Sum of centres and spreads ( -0.004886, 0.002393, 0.463127 ) 2.22926330 193 -0.187E-01 2.2292632982 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4276904 O_TOT= 2.2292633 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.1872516E-01 O_TOT= -0.1872516E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 194 WF centre and spread 1 ( 0.301639, -0.014093, 0.304096 ) 0.59680422 WF centre and spread 2 ( 0.022917, 0.095475, -0.220201 ) 0.51283678 WF centre and spread 3 ( -0.019622, -0.101076, -0.003258 ) 0.63469418 WF centre and spread 4 ( -0.300326, 0.016986, 0.385937 ) 0.51004381 Sum of centres and spreads ( 0.004608, -0.002709, 0.466576 ) 2.25437899 194 0.251E-01 2.2543789933 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4528061 O_TOT= 2.2543790 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2511570E-01 O_TOT= 0.2511570E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 195 WF centre and spread 1 ( 0.320858, -0.002605, 0.379275 ) 0.48562868 WF centre and spread 2 ( -0.000335, -0.049578, -0.263158 ) 0.51090484 WF centre and spread 3 ( 0.001996, 0.048173, 0.042314 ) 0.65864057 WF centre and spread 4 ( -0.327332, 0.005872, 0.304537 ) 0.56888452 Sum of centres and spreads ( -0.004812, 0.001862, 0.462968 ) 2.22405861 195 -0.303E-01 2.2240586131 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4224857 O_TOT= 2.2240586 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.3032038E-01 O_TOT= -0.3032038E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 196 WF centre and spread 1 ( 0.300234, -0.016921, 0.302696 ) 0.59732802 WF centre and spread 2 ( -0.021163, -0.109738, -0.034618 ) 0.62407439 WF centre and spread 3 ( 0.028955, 0.108814, -0.187925 ) 0.53507227 WF centre and spread 4 ( -0.303532, 0.015775, 0.386258 ) 0.50452113 Sum of centres and spreads ( 0.004495, -0.002071, 0.466411 ) 2.26099580 196 0.369E-01 2.2609958045 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.4594229 O_TOT= 2.2609958 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.3693719E-01 O_TOT= 0.3693719E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 197 WF centre and spread 1 ( 0.322454, -0.006603, 0.376858 ) 0.48268473 WF centre and spread 2 ( 0.002388, 0.037799, 0.049902 ) 0.66051367 WF centre and spread 3 ( -0.002979, -0.037474, -0.268882 ) 0.51063931 WF centre and spread 4 ( -0.326687, 0.007820, 0.304581 ) 0.56931119 Sum of centres and spreads ( -0.004825, 0.001541, 0.462460 ) 2.22314890 197 -0.378E-01 2.2231488960 0.05 <-- CONV O_D= 0.0000000 O_OD= 0.4215760 O_TOT= 2.2231489 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.3784691E-01 O_TOT= -0.3784691E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 198 WF centre and spread 1 ( 0.295783, -0.022977, 0.297007 ) 0.60009402 WF centre and spread 2 ( -0.025231, -0.092653, 0.002698 ) 0.64313731 WF centre and spread 3 ( 0.030949, 0.092138, -0.221395 ) 0.51402171 WF centre and spread 4 ( -0.297029, 0.021065, 0.387812 ) 0.50535699 Sum of centres and spreads ( 0.004472, -0.002426, 0.466122 ) 2.26261002 198 0.395E-01 2.2626100224 0.05 <-- CONV O_D= 0.0000000 O_OD= 0.4610371 O_TOT= 2.2626100 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.3946113E-01 O_TOT= 0.3946113E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 199 WF centre and spread 1 ( 0.320766, -0.004400, 0.378910 ) 0.48310358 WF centre and spread 2 ( 0.003095, 0.058177, 0.034310 ) 0.65639478 WF centre and spread 3 ( -0.001978, -0.058510, -0.253377 ) 0.51977434 WF centre and spread 4 ( -0.326827, 0.006865, 0.303013 ) 0.56989200 Sum of centres and spreads ( -0.004945, 0.002132, 0.462856 ) 2.22916470 199 -0.334E-01 2.2291646985 0.05 <-- CONV O_D= 0.0000000 O_OD= 0.4275918 O_TOT= 2.2291647 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.3344532E-01 O_TOT= -0.3344532E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 200 WF centre and spread 1 ( 0.295286, -0.020748, 0.299140 ) 0.60127320 WF centre and spread 2 ( -0.024994, -0.083754, 0.025404 ) 0.64890790 WF centre and spread 3 ( 0.029451, 0.075926, -0.243889 ) 0.50035663 WF centre and spread 4 ( -0.295171, 0.025896, 0.385315 ) 0.50708259 Sum of centres and spreads ( 0.004572, -0.002679, 0.465970 ) 2.25762032 200 0.285E-01 2.2576203200 0.05 <-- CONV O_D= 0.0000000 O_OD= 0.4560474 O_TOT= 2.2576203 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2845562E-01 O_TOT= 0.2845562E-01 <-- DLTA ------------------------------------------------------------------------------ Writing checkpoint file h2o.chk... done Final State WF centre and spread 1 ( 0.295286, -0.020748, 0.299140 ) 0.60127320 WF centre and spread 2 ( -0.024994, -0.083754, 0.025404 ) 0.64890790 WF centre and spread 3 ( 0.029451, 0.075926, -0.243889 ) 0.50035663 WF centre and spread 4 ( -0.295171, 0.025896, 0.385315 ) 0.50708259 Sum of centres and spreads ( 0.004572, -0.002679, 0.465970 ) 2.25762032 Spreads (Ang^2) Omega I = 1.801572892 ================ Omega D = 0.000000000 Omega OD = 0.456047428 Final Spread (Ang^2) Omega Total = 2.257620320 ------------------------------------------------------------------------------ Time for wannierise 0.028 (sec) Writing checkpoint file h2o.chk... done Total Execution Time 0.048 (sec) *===========================================================================* | TIMING INFORMATION | *===========================================================================* | Tag Ncalls Time (s)| |---------------------------------------------------------------------------| |kmesh: get : 1 0.020| |overlap: read : 1 0.000| |wann: main_gamma : 1 0.028| *---------------------------------------------------------------------------* All done: wannier90 exiting -------------- next part -------------- Program PWSCF v.5.0 starts on 17Jul2012 at 14:30:39 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 1 processors Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... Reading input from standard input Presently no symmetry can be used with electric field Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 22365 8961 2233 2513893 635755 79501 bravais-lattice index = 0 lattice parameter (alat) = 20.0311 a.u. unit-cell volume = 8037.3745 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 70.0000 Ry charge density cutoff = 700.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA LYP B88 BLYP ( 1 3 1 3 0) EXX-fraction = 0.00 nstep = 500 celldm(1)= 0.000000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for H read from file: /home/pedro/Documentos/espresso-5.0/pseudo/H.blyp-van_ak.UPF MD5 check sum: 43b56d53567289e609a4f62df139f449 Pseudo is Ultrasoft, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 615 points, 1 beta functions with: l(1) = 0 Q(r) pseudized with 8 coefficients, rinner = 0.800 PseudoPot. # 2 for O read from file: /home/pedro/Documentos/espresso-5.0/pseudo/O.blyp-van_ak.UPF MD5 check sum: 183ffcd2817aedfb9c735dec17c858da Pseudo is Ultrasoft, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800 atomic species valence mass pseudopotential H 1.00 1.00790 H ( 1.00) O 6.00 15.99940 O ( 1.00) No symmetry found Cartesian axes site n. atom positions (alat units) 1 O tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 H tau( 2) = ( 0.0726415 0.0000000 0.0584906 ) 3 H tau( 3) = ( -0.0726415 0.0000000 0.0584906 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 2513893 G-vectors FFT dimensions: ( 180, 180, 180) Smooth grid: 635755 G-vectors FFT dimensions: ( 108, 108, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 4.85 Mb ( 79501, 4) NL pseudopotentials 12.13 Mb ( 79501, 10) Each V/rho on FFT grid 88.99 Mb (5832000) Each G-vector array 19.18 Mb (2513893) G-vector shells 0.05 Mb ( 5932) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 19.41 Mb ( 79501, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 10, 4) Arrays for rho mixing 711.91 Mb (5832000, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.000369 starting charge 7.99998, renormalised to 8.00000 negative rho (up, down): 0.369E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.0000 Ry au, 0.0000 Debye Dipole field 0.0000 Ry au Potential amp. -0.0000 Ry Total length 18.0280 bohr Starting wfc are 6 randomized atomic wfcs total cpu time spent up to now is 13.4 secs per-process dynamical memory: 812.9 Mb Self-consistent Calculation iteration # 1 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 0.172E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.8711 Ry au, 2.2141 Debye Dipole field 0.0014 Ry au Potential amp. -0.0491 Ry Total length 18.0280 bohr total cpu time spent up to now is 29.5 secs total energy = -34.20152607 Ry Harris-Foulkes estimate = -34.56642241 Ry estimated scf accuracy < 0.49104755 Ry iteration # 2 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.14E-03, avg # of iterations = 3.0 negative rho (up, down): 0.213E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.5840 Ry au, 1.4843 Debye Dipole field 0.0009 Ry au Potential amp. -0.0329 Ry Total length 18.0280 bohr total cpu time spent up to now is 46.1 secs total energy = -34.28232735 Ry Harris-Foulkes estimate = -34.59488834 Ry estimated scf accuracy < 0.68929356 Ry iteration # 3 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.14E-03, avg # of iterations = 3.0 negative rho (up, down): 0.302E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.7387 Ry au, 1.8776 Debye Dipole field 0.0012 Ry au Potential amp. -0.0416 Ry Total length 18.0280 bohr total cpu time spent up to now is 63.2 secs total energy = -34.42171589 Ry Harris-Foulkes estimate = -34.42568087 Ry estimated scf accuracy < 0.00702326 Ry iteration # 4 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.78E-05, avg # of iterations = 2.0 negative rho (up, down): 0.285E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.7221 Ry au, 1.8355 Debye Dipole field 0.0011 Ry au Potential amp. -0.0407 Ry Total length 18.0280 bohr total cpu time spent up to now is 79.9 secs total energy = -34.42308455 Ry Harris-Foulkes estimate = -34.42324004 Ry estimated scf accuracy < 0.00072084 Ry iteration # 5 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-06, avg # of iterations = 2.0 negative rho (up, down): 0.289E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.7159 Ry au, 1.8196 Debye Dipole field 0.0011 Ry au Potential amp. -0.0404 Ry Total length 18.0280 bohr total cpu time spent up to now is 97.1 secs total energy = -34.42314859 Ry Harris-Foulkes estimate = -34.42319926 Ry estimated scf accuracy < 0.00003178 Ry iteration # 6 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-07, avg # of iterations = 2.0 negative rho (up, down): 0.293E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.7152 Ry au, 1.8179 Debye Dipole field 0.0011 Ry au Potential amp. -0.0403 Ry Total length 18.0280 bohr total cpu time spent up to now is 113.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 79501 PWs) bands (ev): -24.8435 -12.5614 -9.1444 -7.1430 ! total energy = -34.42311964 Ry Harris-Foulkes estimate = -34.42315692 Ry estimated scf accuracy < 0.00000072 Ry The total energy is the sum of the following terms: one-electron contribution = -64.03550645 Ry hartree contribution = 33.46680129 Ry xc contribution = -8.35042686 Ry ewald contribution = 4.49521263 Ry electric field correction = 0.00079975 Ry convergence has been achieved in 6 iterations Forces acting on atoms (Ry/au): atom 1 type 2 force = 0.00000043 -0.00000023 0.02983235 atom 2 type 1 force = -0.00924827 -0.00000005 -0.01491645 atom 3 type 1 force = 0.00924785 0.00000028 -0.01491591 Total force = 0.038807 Total SCF correction = 0.001103 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 energy new = -34.4231196379 Ry new trust radius = 0.0298323549 bohr new conv_thr = 0.0000010000 Ry ATOMIC_POSITIONS (angstrom) O 0.000000226 -0.000000121 0.015786602 H 0.765106024 -0.000000026 0.612106556 H -0.765106251 0.000000148 0.612106841 Writing output data file h2o.save Check: negative starting charge= -0.000369 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000370 negative rho (up, down): 0.290E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.7152 Ry au, 1.8179 Debye Dipole field 0.0011 Ry au Potential amp. -0.0403 Ry Total length 18.0280 bohr total cpu time spent up to now is 132.6 secs per-process dynamical memory: 778.3 Mb Self-consistent Calculation iteration # 1 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 negative rho (up, down): 0.286E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.7140 Ry au, 1.8148 Debye Dipole field 0.0011 Ry au Potential amp. -0.0402 Ry Total length 18.0280 bohr total cpu time spent up to now is 150.3 secs total energy = -34.42302267 Ry Harris-Foulkes estimate = -34.42343907 Ry estimated scf accuracy < 0.00100539 Ry iteration # 2 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-05, avg # of iterations = 3.0 negative rho (up, down): 0.289E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.7031 Ry au, 1.7871 Debye Dipole field 0.0011 Ry au Potential amp. -0.0396 Ry Total length 18.0280 bohr total cpu time spent up to now is 167.1 secs total energy = -34.42323415 Ry Harris-Foulkes estimate = -34.42377438 Ry estimated scf accuracy < 0.00111144 Ry iteration # 3 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-05, avg # of iterations = 2.0 negative rho (up, down): 0.286E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.7027 Ry au, 1.7861 Debye Dipole field 0.0011 Ry au Potential amp. -0.0396 Ry Total length 18.0280 bohr total cpu time spent up to now is 183.3 secs total energy = -34.42349500 Ry Harris-Foulkes estimate = -34.42346386 Ry estimated scf accuracy < 0.00000626 Ry iteration # 4 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.82E-08, avg # of iterations = 2.0 negative rho (up, down): 0.287E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.7053 Ry au, 1.7927 Debye Dipole field 0.0011 Ry au Potential amp. -0.0398 Ry Total length 18.0280 bohr total cpu time spent up to now is 198.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 79501 PWs) bands (ev): -25.0112 -12.8112 -9.0839 -7.1684 ! total energy = -34.42348595 Ry Harris-Foulkes estimate = -34.42349434 Ry estimated scf accuracy < 0.00000076 Ry The total energy is the sum of the following terms: one-electron contribution = -64.45572880 Ry hartree contribution = 33.67046737 Ry xc contribution = -8.38329911 Ry ewald contribution = 4.74429685 Ry electric field correction = 0.00077774 Ry convergence has been achieved in 4 iterations Forces acting on atoms (Ry/au): atom 1 type 2 force = -0.00000099 0.00000004 -0.01386999 atom 2 type 1 force = 0.01386354 -0.00000002 0.00693543 atom 3 type 1 force = -0.01386255 -0.00000002 0.00693456 Total force = 0.025941 Total SCF correction = 0.002072 number of scf cycles = 2 number of bfgs steps = 1 energy old = -34.4231196379 Ry energy new = -34.4234859511 Ry CASE: energy _new < energy _old new trust radius = 0.0091622950 bohr new conv_thr = 0.0000000366 Ry ATOMIC_POSITIONS (angstrom) O -0.000000093 -0.000000112 0.011827007 H 0.769531811 -0.000000035 0.614086492 H -0.769531718 0.000000147 0.614086500 Writing output data file h2o.save Check: negative starting charge= -0.000370 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000369 negative rho (up, down): 0.288E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.7053 Ry au, 1.7927 Debye Dipole field 0.0011 Ry au Potential amp. -0.0398 Ry Total length 18.0280 bohr total cpu time spent up to now is 217.4 secs per-process dynamical memory: 778.3 Mb Self-consistent Calculation iteration # 1 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 negative rho (up, down): 0.288E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.7033 Ry au, 1.7875 Debye Dipole field 0.0011 Ry au Potential amp. -0.0396 Ry Total length 18.0280 bohr total cpu time spent up to now is 234.5 secs total energy = -34.42364082 Ry Harris-Foulkes estimate = -34.42372948 Ry estimated scf accuracy < 0.00013888 Ry iteration # 2 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-06, avg # of iterations = 3.0 negative rho (up, down): 0.290E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.7072 Ry au, 1.7975 Debye Dipole field 0.0011 Ry au Potential amp. -0.0399 Ry Total length 18.0280 bohr total cpu time spent up to now is 251.3 secs total energy = -34.42364826 Ry Harris-Foulkes estimate = -34.42373487 Ry estimated scf accuracy < 0.00015729 Ry iteration # 3 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-06, avg # of iterations = 2.0 negative rho (up, down): 0.290E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.7071 Ry au, 1.7971 Debye Dipole field 0.0011 Ry au Potential amp. -0.0399 Ry Total length 18.0280 bohr total cpu time spent up to now is 268.1 secs total energy = -34.42367526 Ry Harris-Foulkes estimate = -34.42368051 Ry estimated scf accuracy < 0.00000072 Ry iteration # 4 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-09, avg # of iterations = 2.0 negative rho (up, down): 0.290E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.7065 Ry au, 1.7958 Debye Dipole field 0.0011 Ry au Potential amp. -0.0398 Ry Total length 18.0280 bohr total cpu time spent up to now is 284.5 secs total energy = -34.42367796 Ry Harris-Foulkes estimate = -34.42367710 Ry estimated scf accuracy < 0.00000012 Ry iteration # 5 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-09, avg # of iterations = 2.0 negative rho (up, down): 0.290E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.7062 Ry au, 1.7950 Debye Dipole field 0.0011 Ry au Potential amp. -0.0398 Ry Total length 18.0280 bohr total cpu time spent up to now is 299.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 79501 PWs) bands (ev): -24.9359 -12.7351 -9.0827 -7.1541 ! total energy = -34.42367987 Ry Harris-Foulkes estimate = -34.42367872 Ry estimated scf accuracy < 0.00000002 Ry The total energy is the sum of the following terms: one-electron contribution = -64.28947901 Ry hartree contribution = 33.59036819 Ry xc contribution = -8.37031744 Ry ewald contribution = 4.64496867 Ry electric field correction = 0.00077972 Ry convergence has been achieved in 5 iterations Forces acting on atoms (Ry/au): atom 1 type 2 force = 0.00000028 0.00000000 0.00194071 atom 2 type 1 force = 0.00316770 -0.00000001 -0.00097048 atom 3 type 1 force = -0.00316798 0.00000000 -0.00097023 Total force = 0.005071 Total SCF correction = 0.000208 number of scf cycles = 3 number of bfgs steps = 2 energy old = -34.4234859511 Ry energy new = -34.4236798748 Ry CASE: energy _new < energy _old new trust radius = 0.0041314597 bohr new conv_thr = 0.0000000194 Ry ATOMIC_POSITIONS (angstrom) O 0.000000042 -0.000000114 0.013026882 H 0.771634043 -0.000000040 0.613486492 H -0.771634085 0.000000154 0.613486626 Writing output data file h2o.save Check: negative starting charge= -0.000369 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000369 negative rho (up, down): 0.289E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.7062 Ry au, 1.7950 Debye Dipole field 0.0011 Ry au Potential amp. -0.0398 Ry Total length 18.0280 bohr total cpu time spent up to now is 317.8 secs per-process dynamical memory: 778.3 Mb Self-consistent Calculation iteration # 1 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.24E-08, avg # of iterations = 3.0 negative rho (up, down): 0.290E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.7048 Ry au, 1.7914 Debye Dipole field 0.0011 Ry au Potential amp. -0.0397 Ry Total length 18.0280 bohr total cpu time spent up to now is 340.1 secs total energy = -34.42370610 Ry Harris-Foulkes estimate = -34.42371995 Ry estimated scf accuracy < 0.00000107 Ry iteration # 2 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-08, avg # of iterations = 1.0 negative rho (up, down): 0.290E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.7044 Ry au, 1.7904 Debye Dipole field 0.0011 Ry au Potential amp. -0.0397 Ry Total length 18.0280 bohr total cpu time spent up to now is 356.0 secs total energy = -34.42370118 Ry Harris-Foulkes estimate = -34.42370699 Ry estimated scf accuracy < 0.00000008 Ry iteration # 3 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-09, avg # of iterations = 3.0 negative rho (up, down): 0.290E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.7047 Ry au, 1.7912 Debye Dipole field 0.0011 Ry au Potential amp. -0.0397 Ry Total length 18.0280 bohr total cpu time spent up to now is 371.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 79501 PWs) bands (ev): -24.9243 -12.7452 -9.0670 -7.1519 ! total energy = -34.42370051 Ry Harris-Foulkes estimate = -34.42370047 Ry estimated scf accuracy < 8.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -64.27568354 Ry hartree contribution = 33.58477188 Ry xc contribution = -8.36939916 Ry ewald contribution = 4.63583384 Ry electric field correction = 0.00077647 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Ry/au): atom 1 type 2 force = -0.00000025 -0.00000005 0.00198966 atom 2 type 1 force = 0.00144680 0.00000002 -0.00099473 atom 3 type 1 force = -0.00144656 0.00000002 -0.00099493 Total force = 0.003182 Total SCF correction = 0.000127 number of scf cycles = 4 number of bfgs steps = 3 energy old = -34.4236798748 Ry energy new = -34.4237005070 Ry CASE: energy _new < energy _old new trust radius = 0.0058521982 bohr new conv_thr = 0.0000000100 Ry ATOMIC_POSITIONS (angstrom) O -0.000000301 -0.000000176 0.015410734 H 0.774492386 -0.000000014 0.612294706 H -0.774492085 0.000000191 0.612294560 Writing output data file h2o.save Check: negative starting charge= -0.000369 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000369 negative rho (up, down): 0.288E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.7047 Ry au, 1.7912 Debye Dipole field 0.0011 Ry au Potential amp. -0.0397 Ry Total length 18.0280 bohr total cpu time spent up to now is 390.4 secs per-process dynamical memory: 778.3 Mb Self-consistent Calculation iteration # 1 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.16E-08, avg # of iterations = 1.0 negative rho (up, down): 0.290E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.7023 Ry au, 1.7851 Debye Dipole field 0.0011 Ry au Potential amp. -0.0396 Ry Total length 18.0280 bohr total cpu time spent up to now is 413.1 secs total energy = -34.42371986 Ry Harris-Foulkes estimate = -34.42373590 Ry estimated scf accuracy < 0.00000327 Ry iteration # 2 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-08, avg # of iterations = 2.0 negative rho (up, down): 0.290E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.7017 Ry au, 1.7834 Debye Dipole field 0.0011 Ry au Potential amp. -0.0396 Ry Total length 18.0280 bohr total cpu time spent up to now is 429.6 secs total energy = -34.42371685 Ry Harris-Foulkes estimate = -34.42372193 Ry estimated scf accuracy < 0.00000090 Ry iteration # 3 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-08, avg # of iterations = 3.0 negative rho (up, down): 0.290E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.7016 Ry au, 1.7833 Debye Dipole field 0.0011 Ry au Potential amp. -0.0396 Ry Total length 18.0280 bohr total cpu time spent up to now is 446.8 secs total energy = -34.42371534 Ry Harris-Foulkes estimate = -34.42371731 Ry estimated scf accuracy < 0.00000030 Ry iteration # 4 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-09, avg # of iterations = 2.0 negative rho (up, down): 0.290E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.7017 Ry au, 1.7836 Debye Dipole field 0.0011 Ry au Potential amp. -0.0396 Ry Total length 18.0280 bohr total cpu time spent up to now is 462.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 79501 PWs) bands (ev): -24.9135 -12.7693 -9.0411 -7.1487 ! total energy = -34.42371510 Ry Harris-Foulkes estimate = -34.42371519 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -64.27125514 Ry hartree contribution = 33.58353322 Ry xc contribution = -8.36917050 Ry ewald contribution = 4.63240747 Ry electric field correction = 0.00076985 Ry convergence has been achieved in 4 iterations Forces acting on atoms (Ry/au): atom 1 type 2 force = 0.00000115 0.00000014 0.00041813 atom 2 type 1 force = -0.00009659 -0.00000006 -0.00020952 atom 3 type 1 force = 0.00009544 -0.00000008 -0.00020860 Total force = 0.000530 Total SCF correction = 0.000043 number of scf cycles = 5 number of bfgs steps = 4 energy old = -34.4237005070 Ry energy new = -34.4237151009 Ry CASE: energy _new < energy _old new trust radius = 0.0004502738 bohr new conv_thr = 0.0000000100 Ry ATOMIC_POSITIONS (angstrom) O 0.000000336 -0.000000099 0.015649008 H 0.774616719 -0.000000049 0.612175317 H -0.774617055 0.000000148 0.612175675 Writing output data file h2o.save Check: negative starting charge= -0.000369 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000369 negative rho (up, down): 0.290E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.7017 Ry au, 1.7836 Debye Dipole field 0.0011 Ry au Potential amp. -0.0396 Ry Total length 18.0280 bohr total cpu time spent up to now is 482.8 secs per-process dynamical memory: 778.3 Mb Self-consistent Calculation iteration # 1 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.14E-10, avg # of iterations = 3.0 negative rho (up, down): 0.290E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.7014 Ry au, 1.7829 Debye Dipole field 0.0011 Ry au Potential amp. -0.0395 Ry Total length 18.0280 bohr total cpu time spent up to now is 505.9 secs total energy = -34.42371569 Ry Harris-Foulkes estimate = -34.42371694 Ry estimated scf accuracy < 0.00000005 Ry iteration # 2 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.44E-10, avg # of iterations = 3.0 negative rho (up, down): 0.290E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.7014 Ry au, 1.7827 Debye Dipole field 0.0011 Ry au Potential amp. -0.0395 Ry Total length 18.0280 bohr total cpu time spent up to now is 522.3 secs total energy = -34.42371604 Ry Harris-Foulkes estimate = -34.42371585 Ry estimated scf accuracy < 0.00000003 Ry iteration # 3 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-10, avg # of iterations = 3.0 negative rho (up, down): 0.290E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.7014 Ry au, 1.7828 Debye Dipole field 0.0011 Ry au Potential amp. -0.0395 Ry Total length 18.0280 bohr total cpu time spent up to now is 537.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 79501 PWs) bands (ev): -24.9142 -12.7724 -9.0396 -7.1489 ! total energy = -34.42371593 Ry Harris-Foulkes estimate = -34.42371598 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -64.27385216 Ry hartree contribution = 33.58488595 Ry xc contribution = -8.36939883 Ry ewald contribution = 4.63387989 Ry electric field correction = 0.00076922 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Ry/au): atom 1 type 2 force = -0.00000154 -0.00000020 0.00005673 atom 2 type 1 force = -0.00001716 0.00000009 -0.00002778 atom 3 type 1 force = 0.00001870 0.00000011 -0.00002895 Total force = 0.000074 Total SCF correction = 0.000036 SCF correction compared to forces is large: reduce conv_thr to get better values bfgs converged in 6 scf cycles and 5 bfgs steps (criteria: energy < 0.10E-03, force < 0.19E-03) End of BFGS Geometry Optimization Final energy = -34.4237159327 Ry Begin final coordinates ATOMIC_POSITIONS (angstrom) O 0.000000336 -0.000000099 0.015649008 H 0.774616719 -0.000000049 0.612175317 H -0.774617055 0.000000148 0.612175675 End final coordinates Writing output data file h2o.save init_run : 11.92s CPU 13.28s WALL ( 1 calls) electrons : 392.02s CPU 428.56s WALL ( 6 calls) update_pot : 35.12s CPU 37.93s WALL ( 5 calls) forces : 40.00s CPU 42.03s WALL ( 6 calls) Called by init_run: wfcinit : 0.63s CPU 0.64s WALL ( 1 calls) potinit : 5.66s CPU 6.32s WALL ( 1 calls) Called by electrons: c_bands : 35.52s CPU 36.08s WALL ( 28 calls) sum_band : 120.50s CPU 127.35s WALL ( 28 calls) v_of_rho : 151.61s CPU 164.53s WALL ( 31 calls) newd : 88.65s CPU 106.91s WALL ( 31 calls) mix_rho : 25.73s CPU 26.97s WALL ( 28 calls) Called by c_bands: init_us_2 : 1.56s CPU 1.61s WALL ( 57 calls) cegterg : 34.11s CPU 34.64s WALL ( 28 calls) Called by *egterg: h_psi : 30.82s CPU 30.89s WALL ( 97 calls) s_psi : 0.81s CPU 0.80s WALL ( 97 calls) g_psi : 0.24s CPU 0.25s WALL ( 68 calls) cdiaghg : 0.00s CPU 0.01s WALL ( 88 calls) Called by h_psi: add_vuspsi : 0.82s CPU 0.79s WALL ( 97 calls) General routines calbec : 1.08s CPU 1.10s WALL ( 131 calls) fft : 144.47s CPU 154.17s WALL ( 501 calls) ffts : 3.42s CPU 3.49s WALL ( 59 calls) fftw : 26.55s CPU 26.64s WALL ( 818 calls) interpolate : 22.39s CPU 25.23s WALL ( 59 calls) davcio : 0.02s CPU 0.04s WALL ( 25 calls) Parallel routines fft_scatter : 15.94s CPU 19.31s WALL ( 1378 calls) EXX routines PWSCF : 8m18.60s CPU 9m 4.94s WALL This run was terminated on: 14:39:44 17Jul2012 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= -------------- next part -------------- &control calculation='nscf', restart_mode='from_scratch', pseudo_dir='/home/pedro/Documentos/espresso-5.0/pseudo', outdir='/home/pedro/Documentos/espresso-5.0/exec2', prefix='h2o', tprnfor = .true., nstep = 500, forc_conv_thr = 1.9e-4, / &system ibrav = 0, nosym=.true., nat = 3, ntyp = 2, ecutwfc = 70.0, ecutrho = 700.0, / &electrons electron_maxstep = 500, / &ions / ATOMIC_SPECIES H 1.00790 H.blyp-van_ak.UPF O 15.9994 O.blyp-van_ak.UPF ATOMIC_POSITIONS angstrom O 0.000000342 -0.000000306 4.976684144 H 0.737916760 0.000000123 5.631657584 H -0.737917102 0.000000183 5.631658271 CELL_PARAMETERS angstrom 10.6 0.00 0.00 0.00 10.6 0.00 0.00 0.00 10.6 K_POINTS crystal 1 0.00000000 0.00000000 0.00000000 1.000000e+00 -------------- next part -------------- &control calculation='relax', restart_mode='from_scratch', pseudo_dir='/home/pedro/Documentos/espresso-5.0/pseudo', outdir='/home/pedro/Documentos/espresso-5.0/exec2', prefix='h2o', tprnfor = .true., nstep = 500, forc_conv_thr = 1.9e-4, tefield=.true. dipfield=.true. / &system ibrav = 0, nat = 3, ntyp = 2, ecutwfc = 70.0, ecutrho = 700.0, edir=3 eamp=0.D0 eopreg=0.1 emaxpos=0.5 / &electrons electron_maxstep = 500, / &ions / ATOMIC_SPECIES H 1.00790 H.blyp-van_ak.UPF O 15.9994 O.blyp-van_ak.UPF ATOMIC_POSITIONS angstrom O 0.0 0.0 5.0 H 0.77 0.0 5.62 H -0.77 0.0 5.62 CELL_PARAMETERS angstrom 10.6 0.00 0.00 0.00 10.6 0.00 0.00 0.00 10.6 K_POINTS crystal 1 0.00000000 0.00000000 0.00000000 1.000000e+00 -------------- next part -------------- num_wann = 4 num_iter = 200 begin atoms_cart O 0.000000342 -0.000000306 4.976684144 H 0.737916760 0.000000123 5.631657584 H -0.737917102 0.000000183 5.631658271 end atoms_cart begin projections random O:sp3 end projections begin unit_cell_cart 10.6 0.00 0.00 0.00 10.6 0.00 0.00 0.00 10.6 end unit_cell_cart mp_grid : 1 1 1 gamma_only : true begin kpoints 0.00000000 0.00000000 0.00000000 1.000000e+00 end kpoints -------------- next part -------------- +---------------------------------------------------+ | | | 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 17Jul2012 at 15:01:30 | +---------------------------------------------------+ ------ SYSTEM ------ Lattice Vectors (Ang) a_1 10.600000 0.000000 0.000000 a_2 0.000000 10.600000 0.000000 a_3 0.000000 0.000000 10.600000 Unit Cell Volume: 1191.01600 (Ang^3) Reciprocal-Space Vectors (Ang^-1) b_1 0.592753 0.000000 0.000000 b_2 0.000000 0.592753 0.000000 b_3 0.000000 0.000000 0.592753 *----------------------------------------------------------------------------* | Site Fractional Coordinate Cartesian Coordinate (Ang) | +----------------------------------------------------------------------------+ | O 1 0.00000 -0.00000 0.46950 | 0.00000 -0.00000 4.97668 | | H 1 0.06961 0.00000 0.53129 | 0.73792 0.00000 5.63166 | | H 2 -0.06961 0.00000 0.53129 | -0.73792 0.00000 5.63166 | *----------------------------------------------------------------------------* ------------ K-POINT GRID ------------ Grid size = 1 x 1 x 1 Total points = 1 *---------------------------------- MAIN ------------------------------------* | Number of Wannier Functions : 4 | | Number of input Bloch states : 4 | | 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 : T | *----------------------------------------------------------------------------* *------------------------------- WANNIERISE ---------------------------------* | Total number of iterations : 200 | | Number of CG steps before reset : 5 | | Trial step length for line search : 2.000 | | Convergence tolerence : 0.100E-09 | | Convergence window : -1 | | Iterations between writing output : 1 | | Iterations between backing up to disk : 100 | | Write r^2_nm to file : F | | Write xyz WF centres to file : F | | Use guiding centre to control phases : F | *----------------------------------------------------------------------------* Time to read parameters 0.000 (sec) *---------------------------------- K-MESH ----------------------------------* +----------------------------------------------------------------------------+ | Distance to Nearest-Neighbour Shells | | ------------------------------------ | | Shell Distance (Ang^-1) Multiplicity | | ----- ----------------- ------------ | | 1 0.592753 6 | | 2 0.838280 12 | | 3 1.026679 8 | | 4 1.185507 6 | | 5 1.325437 24 | | 6 1.451943 24 | | 7 1.676560 12 | | 8 1.778260 30 | | 9 1.874451 24 | | 10 1.965940 24 | | 11 2.053358 8 | | 12 2.137203 24 | +----------------------------------------------------------------------------+ | The b-vectors are chosen automatically | | The following shells are used: 1 | +----------------------------------------------------------------------------+ | Shell # Nearest-Neighbours | | ----- -------------------- | | 1 6 | +----------------------------------------------------------------------------+ | 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 0.592753 0.000000 0.000000 1.423056 | | 2 0.000000 0.592753 0.000000 1.423056 | | 3 0.000000 0.000000 0.592753 1.423056 | | 4 0.000000 0.000000 -0.592753 1.423056 | | 5 0.000000 -0.592753 0.000000 1.423056 | | 6 -0.592753 0.000000 0.000000 1.423056 | +----------------------------------------------------------------------------+ | b_k Directions (Ang^-1) | | ----------------------- | | No. x y z | | --- -------------------------------- | | 1 0.592753 0.000000 0.000000 | | 2 0.000000 0.592753 0.000000 | | 3 0.000000 0.000000 0.592753 | +----------------------------------------------------------------------------+ +----------------------------------------------------------------------------+ | Gamma-point: number of the b-vectors is reduced by half | +----------------------------------------------------------------------------+ | b_k Vectors (Ang^-1) and Weights (Ang^2) | | ---------------------------------------- | | No. b_k(x) b_k(y) b_k(z) w_b | | --- -------------------------------- -------- | | 1 0.592753 0.000000 0.000000 2.846112 | | 2 0.000000 0.592753 0.000000 2.846112 | | 3 0.000000 0.000000 0.592753 2.846112 | +----------------------------------------------------------------------------+ *============================================================================* | MEMORY ESTIMATE | | Maximum RAM allocated during each phase of the calculation | *============================================================================* | Wannierise: 0.01 Mb | *----------------------------------------------------------------------------* Starting a new Wannier90 calculation ... Time to get kmesh 0.024 (sec) Reading overlaps from h2o.mmn : Created on 17Jul2012 at 15: 1:21 Reading projections from h2o.amn : Created on 17Jul2012 at 15: 1: 2 Time to read overlaps 0.000 (sec) Writing checkpoint file h2o.chk... done *------------------------------- WANNIERISE ---------------------------------* +--------------------------------------------------------------------+<-- CONV | Iter Delta Spread RMS Gradient Spread (Ang^2) Time |<-- CONV +--------------------------------------------------------------------+<-- CONV ------------------------------------------------------------------------------ Initial State WF centre and spread 1 ( 0.200384, 0.096776, 5.283909 ) 0.59382728 WF centre and spread 2 ( 0.074259, -0.094755, 4.908188 ) 0.65567270 WF centre and spread 3 ( -0.074258, 0.094754, 4.908190 ) 0.65567625 WF centre and spread 4 ( -0.200384, -0.096776, 5.283910 ) 0.59383078 Sum of centres and spreads ( 0.000002, -0.000001, 20.384198 ) 2.49900701 0 0.250E+01 2.4990070079 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.6230994 O_TOT= 2.4990070 <-- SPRD ------------------------------------------------------------------------------ Cycle: 1 WF centre and spread 1 ( 0.172073, -0.072570, -5.220972 ) 0.53851844 WF centre and spread 2 ( 0.039297, 0.055635, 5.065669 ) 0.69456650 WF centre and spread 3 ( -0.001768, -0.008825, 4.688753 ) 0.50159697 WF centre and spread 4 ( -0.215826, 0.027820, 5.250474 ) 0.67761914 Sum of centres and spreads ( -0.006224, 0.002061, 9.783925 ) 2.41230105 1 -0.867E-01 2.4123010524 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.5363935 O_TOT= 2.4123011 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.8670596E-01 O_TOT= -0.8670596E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 2 WF centre and spread 1 ( 0.207867, 0.004608, 5.256650 ) 0.69030642 WF centre and spread 2 ( 0.002845, -0.142612, 4.942996 ) 0.63080262 WF centre and spread 3 ( -0.005132, 0.126558, 4.774247 ) 0.54382619 WF centre and spread 4 ( -0.199305, 0.008112, -5.186660 ) 0.53293886 Sum of centres and spreads ( 0.006275, -0.003334, 9.787232 ) 2.39787409 2 -0.144E-01 2.3978740920 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.5219665 O_TOT= 2.3978741 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.1442696E-01 O_TOT= -0.1442696E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 3 WF centre and spread 1 ( 0.225862, -0.004288, -5.198408 ) 0.52582282 WF centre and spread 2 ( 0.003450, 0.070627, 5.007157 ) 0.67841242 WF centre and spread 3 ( 0.007404, -0.069541, 4.710435 ) 0.51088940 WF centre and spread 4 ( -0.242937, 0.005990, 5.265895 ) 0.65795864 Sum of centres and spreads ( -0.006221, 0.002788, 9.785080 ) 2.37308328 3 -0.248E-01 2.3730832798 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.4971757 O_TOT= 2.3730833 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2479081E-01 O_TOT= -0.2479081E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 4 WF centre and spread 1 ( 0.191606, -0.015552, 5.250201 ) 0.70096901 WF centre and spread 2 ( -0.032690, -0.128589, 4.988716 ) 0.64957355 WF centre and spread 3 ( 0.030847, 0.101662, 4.743761 ) 0.51991071 WF centre and spread 4 ( -0.184142, 0.038532, -5.195226 ) 0.54298776 Sum of centres and spreads ( 0.005621, -0.003947, 9.787452 ) 2.41344103 4 0.404E-01 2.4134410305 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.5375334 O_TOT= 2.4134410 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.4035775E-01 O_TOT= 0.4035775E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 5 WF centre and spread 1 ( 0.232093, 0.016266, -5.204622 ) 0.52635398 WF centre and spread 2 ( -0.000163, 0.080281, 4.987381 ) 0.67758790 WF centre and spread 3 ( 0.012793, -0.095750, 4.733884 ) 0.52390687 WF centre and spread 4 ( -0.250836, 0.001734, 5.268539 ) 0.64957316 Sum of centres and spreads ( -0.006113, 0.002530, 9.785182 ) 2.37742192 5 -0.360E-01 2.3774219152 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.5015143 O_TOT= 2.3774219 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.3601912E-01 O_TOT= -0.3601912E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 6 WF centre and spread 1 ( 0.184666, -0.011004, 5.249671 ) 0.70715306 WF centre and spread 2 ( -0.031825, -0.121715, 5.015341 ) 0.65534022 WF centre and spread 3 ( 0.028717, 0.079970, 4.722161 ) 0.50728316 WF centre and spread 4 ( -0.175751, 0.048421, -5.200082 ) 0.54582799 Sum of centres and spreads ( 0.005807, -0.004328, 9.787091 ) 2.41560443 6 0.382E-01 2.4156044305 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.5396968 O_TOT= 2.4156044 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.3818252E-01 O_TOT= 0.3818252E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 7 WF centre and spread 1 ( 0.235088, 0.016063, -5.206420 ) 0.52549726 WF centre and spread 2 ( 0.008675, -0.123314, 4.770404 ) 0.54350997 WF centre and spread 3 ( -0.005658, 0.115042, 4.948000 ) 0.65612168 WF centre and spread 4 ( -0.243893, -0.005227, 5.273833 ) 0.65639751 Sum of centres and spreads ( -0.005788, 0.002564, 9.785816 ) 2.38152641 7 -0.341E-01 2.3815264129 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.5056188 O_TOT= 2.3815264 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.3407802E-01 O_TOT= -0.3407802E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 8 WF centre and spread 1 ( 0.182966, -0.003968, 5.251226 ) 0.70935204 WF centre and spread 2 ( 0.019547, 0.074013, 4.713154 ) 0.49428562 WF centre and spread 3 ( -0.021623, -0.121993, 5.026677 ) 0.65445595 WF centre and spread 4 ( -0.174898, 0.047350, -5.203249 ) 0.55616889 Sum of centres and spreads ( 0.005992, -0.004597, 9.787809 ) 2.41426250 8 0.327E-01 2.4142624970 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.5383549 O_TOT= 2.4142625 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.3273608E-01 O_TOT= 0.3273608E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 9 WF centre and spread 1 ( 0.228738, -0.000606, -5.200038 ) 0.51688075 WF centre and spread 2 ( 0.001380, -0.107441, 4.751792 ) 0.54244984 WF centre and spread 3 ( -0.002943, 0.115268, 4.965383 ) 0.65602216 WF centre and spread 4 ( -0.233227, -0.003846, 5.267908 ) 0.66781078 Sum of centres and spreads ( -0.006053, 0.003375, 9.785045 ) 2.38316354 9 -0.311E-01 2.3831635368 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.5072560 O_TOT= 2.3831635 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.3109896E-01 O_TOT= -0.3109896E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 10 WF centre and spread 1 ( 0.195449, -0.006524, 5.255876 ) 0.70030254 WF centre and spread 2 ( -0.017376, -0.120196, 5.002069 ) 0.65437860 WF centre and spread 3 ( 0.021146, 0.086688, 4.724669 ) 0.50996722 WF centre and spread 4 ( -0.193313, 0.035673, -5.195685 ) 0.53758176 Sum of centres and spreads ( 0.005907, -0.004358, 9.786928 ) 2.40223012 10 0.191E-01 2.4022301169 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.5263225 O_TOT= 2.4022301 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.1906658E-01 O_TOT= 0.1906658E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 11 WF centre and spread 1 ( 0.228582, 0.006813, -5.200177 ) 0.51984939 WF centre and spread 2 ( 0.003767, -0.115755, 4.760275 ) 0.54197219 WF centre and spread 3 ( -0.002614, 0.114327, 4.956811 ) 0.65667939 WF centre and spread 4 ( -0.235808, -0.002423, 5.268567 ) 0.66531595 Sum of centres and spreads ( -0.006073, 0.002962, 9.785475 ) 2.38381692 11 -0.184E-01 2.3838169221 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.5079093 O_TOT= 2.3838169 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.1841319E-01 O_TOT= -0.1841319E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 12 WF centre and spread 1 ( 0.192909, -0.006258, 5.255165 ) 0.70229673 WF centre and spread 2 ( 0.020889, 0.084454, 4.721237 ) 0.49911306 WF centre and spread 3 ( -0.023624, -0.125381, 5.014889 ) 0.65186645 WF centre and spread 4 ( -0.184220, 0.042655, -5.203271 ) 0.55581714 Sum of centres and spreads ( 0.005953, -0.004529, 9.788020 ) 2.40909339 12 0.253E-01 2.4090933886 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.5331858 O_TOT= 2.4090934 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2527647E-01 O_TOT= 0.2527647E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 13 WF centre and spread 1 ( 0.226238, 0.007835, -5.198925 ) 0.51995810 WF centre and spread 2 ( 0.006772, -0.099744, 4.738693 ) 0.52967120 WF centre and spread 3 ( -0.003285, 0.099619, 4.978598 ) 0.66660311 WF centre and spread 4 ( -0.235891, -0.004536, 5.266828 ) 0.66518625 Sum of centres and spreads ( -0.006166, 0.003175, 9.785194 ) 2.38141867 13 -0.277E-01 2.3814186669 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.5055111 O_TOT= 2.3814187 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2767472E-01 O_TOT= -0.2767472E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 14 WF centre and spread 1 ( 0.191204, -0.007608, 5.254319 ) 0.70342491 WF centre and spread 2 ( -0.017464, -0.128502, 4.986362 ) 0.64788950 WF centre and spread 3 ( 0.026048, 0.100370, 4.739948 ) 0.51811511 WF centre and spread 4 ( -0.194115, 0.031508, -5.193323 ) 0.53649813 Sum of centres and spreads ( 0.005672, -0.004232, 9.787306 ) 2.40592765 14 0.245E-01 2.4059276542 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.5300201 O_TOT= 2.4059277 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2450899E-01 O_TOT= 0.2450899E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 15 WF centre and spread 1 ( 0.229195, 0.006198, -5.200470 ) 0.51982309 WF centre and spread 2 ( 0.001283, 0.091069, 4.982345 ) 0.67161009 WF centre and spread 3 ( 0.006831, -0.097086, 4.736794 ) 0.53057754 WF centre and spread 4 ( -0.243551, 0.002730, 5.266185 ) 0.65754296 Sum of centres and spreads ( -0.006241, 0.002911, 9.784855 ) 2.37955368 15 -0.264E-01 2.3795536805 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.5036461 O_TOT= 2.3795537 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2637397E-01 O_TOT= -0.2637397E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 16 WF centre and spread 1 ( 0.189619, -0.012543, 5.251363 ) 0.70339205 WF centre and spread 2 ( -0.031443, -0.114338, 5.017732 ) 0.66049284 WF centre and spread 3 ( 0.028712, 0.075405, 4.718571 ) 0.50442406 WF centre and spread 4 ( -0.181134, 0.047309, -5.200690 ) 0.54391581 Sum of centres and spreads ( 0.005755, -0.004167, 9.786976 ) 2.41222476 16 0.327E-01 2.4122247640 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.5363172 O_TOT= 2.4122248 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.3267108E-01 O_TOT= 0.3267108E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 17 WF centre and spread 1 ( 0.233166, 0.017734, -5.205720 ) 0.52460495 WF centre and spread 2 ( 0.008956, -0.128304, 4.779609 ) 0.54819544 WF centre and spread 3 ( -0.005880, 0.117803, 4.939285 ) 0.65323096 WF centre and spread 4 ( -0.242116, -0.004933, 5.272676 ) 0.65841435 Sum of centres and spreads ( -0.005873, 0.002300, 9.785849 ) 2.38444570 17 -0.278E-01 2.3844457041 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.5085381 O_TOT= 2.3844457 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2777906E-01 O_TOT= -0.2777906E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 18 WF centre and spread 1 ( 0.185510, -0.003431, 5.252465 ) 0.70773720 WF centre and spread 2 ( 0.019215, 0.065405, 4.707696 ) 0.49130113 WF centre and spread 3 ( -0.021318, -0.116415, 5.033456 ) 0.65821629 WF centre and spread 4 ( -0.177382, 0.049930, -5.206063 ) 0.55553850 Sum of centres and spreads ( 0.006025, -0.004512, 9.787554 ) 2.41279312 18 0.283E-01 2.4127931197 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.5368855 O_TOT= 2.4127931 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2834742E-01 O_TOT= 0.2834742E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 19 WF centre and spread 1 ( 0.225340, -0.002959, -5.198346 ) 0.51486792 WF centre and spread 2 ( -0.000594, -0.112479, 4.760897 ) 0.54921365 WF centre and spread 3 ( -0.002725, 0.121926, 4.956475 ) 0.65055803 WF centre and spread 4 ( -0.228134, -0.003186, 5.266041 ) 0.67280254 Sum of centres and spreads ( -0.006113, 0.003303, 9.785067 ) 2.38744214 19 -0.254E-01 2.3874421358 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.5115345 O_TOT= 2.3874421 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2535098E-01 O_TOT= -0.2535098E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 20 WF centre and spread 1 ( 0.200604, -0.006124, 5.258208 ) 0.69644774 WF centre and spread 2 ( 0.017552, 0.084793, 4.720553 ) 0.50010496 WF centre and spread 3 ( -0.023158, -0.125206, 5.014007 ) 0.65191478 WF centre and spread 4 ( -0.188933, 0.042017, -5.204898 ) 0.55599172 Sum of centres and spreads ( 0.006066, -0.004520, 9.787871 ) 2.40445921 20 0.170E-01 2.4044592127 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.5285516 O_TOT= 2.4044592 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.1701708E-01 O_TOT= 0.1701708E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 21 WF centre and spread 1 ( 0.222745, 0.007605, -5.196904 ) 0.51923490 WF centre and spread 2 ( 0.006882, -0.099407, 4.738157 ) 0.52908258 WF centre and spread 3 ( -0.003120, 0.099307, 4.979057 ) 0.66674967 WF centre and spread 4 ( -0.232768, -0.004326, 5.264898 ) 0.66832855 Sum of centres and spreads ( -0.006260, 0.003179, 9.785208 ) 2.38339570 21 -0.211E-01 2.3833956975 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.5074881 O_TOT= 2.3833957 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2106352E-01 O_TOT= -0.2106352E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 22 WF centre and spread 1 ( 0.193981, -0.007954, 5.255677 ) 0.70140594 WF centre and spread 2 ( -0.017380, -0.128089, 4.985194 ) 0.64814242 WF centre and spread 3 ( 0.026559, 0.101049, 4.740873 ) 0.51845056 WF centre and spread 4 ( -0.197528, 0.030798, -5.194426 ) 0.53641348 Sum of centres and spreads ( 0.005632, -0.004196, 9.787317 ) 2.40441240 22 0.210E-01 2.4044124013 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.5285048 O_TOT= 2.4044124 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2101670E-01 O_TOT= 0.2101670E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 23 WF centre and spread 1 ( 0.227213, 0.006024, -5.199308 ) 0.51886122 WF centre and spread 2 ( 0.001286, 0.090460, 4.983165 ) 0.67187371 WF centre and spread 3 ( 0.006585, -0.096279, 4.735930 ) 0.53022391 WF centre and spread 4 ( -0.241389, 0.002710, 5.265033 ) 0.65983992 Sum of centres and spreads ( -0.006305, 0.002914, 9.784820 ) 2.38079877 23 -0.236E-01 2.3807987663 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.5048912 O_TOT= 2.3807988 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2361363E-01 O_TOT= -0.2361363E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 24 WF centre and spread 1 ( 0.191233, -0.012970, 5.252027 ) 0.70215774 WF centre and spread 2 ( -0.031189, -0.113538, 5.016789 ) 0.66102015 WF centre and spread 3 ( 0.029036, 0.075856, 4.719021 ) 0.50451327 WF centre and spread 4 ( -0.183359, 0.046518, -5.200851 ) 0.54351238 Sum of centres and spreads ( 0.005721, -0.004135, 9.786985 ) 2.41120353 24 0.304E-01 2.4112035330 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.5352959 O_TOT= 2.4112035 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.3040477E-01 O_TOT= 0.3040477E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 25 WF centre and spread 1 ( 0.232164, 0.017697, -5.205052 ) 0.52405476 WF centre and spread 2 ( 0.008811, -0.127871, 4.778757 ) 0.54777960 WF centre and spread 3 ( -0.005736, 0.117282, 4.940153 ) 0.65375267 WF centre and spread 4 ( -0.241155, -0.004792, 5.271970 ) 0.65949174 Sum of centres and spreads ( -0.005916, 0.002315, 9.785828 ) 2.38507877 25 -0.261E-01 2.3850787669 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.5091712 O_TOT= 2.3850788 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2612477E-01 O_TOT= -0.2612477E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 26 WF centre and spread 1 ( 0.186560, -0.003572, 5.252944 ) 0.70704106 WF centre and spread 2 ( 0.019485, 0.066279, 4.708288 ) 0.49160574 WF centre and spread 3 ( -0.021442, -0.116736, 5.032565 ) 0.65799042 WF centre and spread 4 ( -0.178587, 0.049514, -5.206219 ) 0.55556643 Sum of centres and spreads ( 0.006016, -0.004515, 9.787578 ) 2.41220365 26 0.271E-01 2.4122036519 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.5362961 O_TOT= 2.4122037 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2712488E-01 O_TOT= 0.2712488E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 27 WF centre and spread 1 ( 0.224971, -0.002276, -5.198097 ) 0.51483598 WF centre and spread 2 ( -0.000242, -0.111925, 4.759660 ) 0.54816046 WF centre and spread 3 ( -0.002806, 0.120758, 4.957678 ) 0.65155982 WF centre and spread 4 ( -0.228050, -0.003255, 5.265821 ) 0.67288141 Sum of centres and spreads ( -0.006127, 0.003302, 9.785062 ) 2.38743767 27 -0.248E-01 2.3874376676 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.5115301 O_TOT= 2.3874377 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2476598E-01 O_TOT= -0.2476598E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 28 WF centre and spread 1 ( 0.200468, -0.006227, 5.258219 ) 0.69655832 WF centre and spread 2 ( 0.017983, 0.086025, 4.721668 ) 0.50059962 WF centre and spread 3 ( -0.023163, -0.125894, 5.012761 ) 0.65138963 WF centre and spread 4 ( -0.189245, 0.041577, -5.204731 ) 0.55603032 Sum of centres and spreads ( 0.006043, -0.004518, 9.787917 ) 2.40457789 28 0.171E-01 2.4045778884 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.5286703 O_TOT= 2.4045779 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.1714022E-01 O_TOT= 0.1714022E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 29 WF centre and spread 1 ( 0.222684, 0.007936, -5.196912 ) 0.51941988 WF centre and spread 2 ( 0.007161, -0.098456, 4.736988 ) 0.52820498 WF centre and spread 3 ( -0.003067, 0.098006, 4.980266 ) 0.66748865 WF centre and spread 4 ( -0.233045, -0.004320, 5.264863 ) 0.66806161 Sum of centres and spreads ( -0.006267, 0.003165, 9.785205 ) 2.38317511 29 -0.214E-01 2.3831751133 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.5072675 O_TOT= 2.3831751 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2140278E-01 O_TOT= -0.2140278E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 30 WF centre and spread 1 ( 0.193656, -0.008081, 5.255508 ) 0.70163064 WF centre and spread 2 ( -0.017406, -0.128863, 4.983468 ) 0.64746287 WF centre and spread 3 ( 0.026905, 0.102400, 4.742544 ) 0.51938026 WF centre and spread 4 ( -0.197539, 0.030373, -5.194173 ) 0.53629412 Sum of centres and spreads ( 0.005616, -0.004171, 9.787348 ) 2.40476789 30 0.216E-01 2.4047678880 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.5288603 O_TOT= 2.4047679 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2159277E-01 O_TOT= 0.2159277E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 31 WF centre and spread 1 ( 0.227309, 0.005949, -5.199354 ) 0.51889354 WF centre and spread 2 ( 0.001265, 0.088911, 4.984898 ) 0.67257496 WF centre and spread 3 ( 0.006566, -0.094710, 4.734156 ) 0.52914881 WF centre and spread 4 ( -0.241442, 0.002757, 5.265099 ) 0.65978118 Sum of centres and spreads ( -0.006301, 0.002907, 9.784799 ) 2.38039849 31 -0.244E-01 2.3803984889 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.5044909 O_TOT= 2.3803985 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2436940E-01 O_TOT= -0.2436940E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 32 WF centre and spread 1 ( 0.191008, -0.013182, 5.251780 ) 0.70224967 WF centre and spread 2 ( -0.031316, -0.114249, 5.015439 ) 0.66057813 WF centre and spread 3 ( 0.029251, 0.077261, 4.720166 ) 0.50522256 WF centre and spread 4 ( -0.183235, 0.046038, -5.200375 ) 0.54337592 Sum of centres and spreads ( 0.005708, -0.004133, 9.787010 ) 2.41142629 32 0.310E-01 2.4114262898 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.5355187 O_TOT= 2.4114263 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.3102780E-01 O_TOT= 0.3102780E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 33 WF centre and spread 1 ( 0.232322, 0.017779, -5.205188 ) 0.52429567 WF centre and spread 2 ( 0.008964, -0.126646, 4.776261 ) 0.54627971 WF centre and spread 3 ( -0.005640, 0.116062, 4.942662 ) 0.65499304 WF centre and spread 4 ( -0.241558, -0.004825, 5.272084 ) 0.65906028 Sum of centres and spreads ( -0.005912, 0.002370, 9.785819 ) 2.38462869 33 -0.268E-01 2.3846286941 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.5087211 O_TOT= 2.3846287 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2679760E-01 O_TOT= -0.2679760E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 34 WF centre and spread 1 ( 0.185972, -0.003740, 5.252689 ) 0.70743819 WF centre and spread 2 ( 0.019809, 0.068630, 4.709795 ) 0.49236408 WF centre and spread 3 ( -0.021548, -0.118232, 5.030735 ) 0.65700191 WF centre and spread 4 ( -0.178236, 0.048801, -5.205565 ) 0.55574564 Sum of centres and spreads ( 0.005997, -0.004540, 9.787654 ) 2.41254982 34 0.279E-01 2.4125498180 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.5366422 O_TOT= 2.4125498 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2792112E-01 O_TOT= 0.2792112E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 35 WF centre and spread 1 ( 0.225736, -0.001595, -5.198460 ) 0.51525599 WF centre and spread 2 ( 0.000280, -0.110549, 4.757111 ) 0.54630302 WF centre and spread 3 ( -0.002873, 0.118895, 4.960182 ) 0.65313436 WF centre and spread 4 ( -0.229261, -0.003427, 5.266217 ) 0.67171668 Sum of centres and spreads ( -0.006118, 0.003324, 9.785050 ) 2.38641005 35 -0.261E-01 2.3864100528 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.5105025 O_TOT= 2.3864101 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2613977E-01 O_TOT= -0.2613977E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 36 WF centre and spread 1 ( 0.199222, -0.006357, 5.257664 ) 0.69750475 WF centre and spread 2 ( -0.017070, -0.115938, 5.006765 ) 0.65721476 WF centre and spread 3 ( 0.020319, 0.081526, 4.720023 ) 0.50713331 WF centre and spread 4 ( -0.196546, 0.036437, -5.197646 ) 0.53771047 Sum of centres and spreads ( 0.005925, -0.004331, 9.786806 ) 2.39956329 36 0.132E-01 2.3995632924 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.5236557 O_TOT= 2.3995633 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.1315324E-01 O_TOT= 0.1315324E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 37 WF centre and spread 1 ( 0.226374, 0.006739, -5.198911 ) 0.51869940 WF centre and spread 2 ( 0.003165, -0.120569, 4.768701 ) 0.54707198 WF centre and spread 3 ( -0.002788, 0.118914, 4.948432 ) 0.65264590 WF centre and spread 4 ( -0.232874, -0.002275, 5.267309 ) 0.66826486 Sum of centres and spreads ( -0.006124, 0.002809, 9.785531 ) 2.38668214 37 -0.129E-01 2.3866821402 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.5107746 O_TOT= 2.3866821 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.1288115E-01 O_TOT= -0.1288115E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 38 WF centre and spread 1 ( 0.196040, -0.005701, 5.256743 ) 0.70007774 WF centre and spread 2 ( 0.019835, 0.076199, 4.714758 ) 0.49578824 WF centre and spread 3 ( -0.023388, -0.120228, 5.022316 ) 0.65556175 WF centre and spread 4 ( -0.186484, 0.045229, -5.206061 ) 0.55555109 Sum of centres and spreads ( 0.006003, -0.004501, 9.787756 ) 2.40697882 38 0.203E-01 2.4069788153 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.5310712 O_TOT= 2.4069788 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2029668E-01 O_TOT= 0.2029668E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 39 WF centre and spread 1 ( 0.223572, 0.005607, -5.197240 ) 0.51737135 WF centre and spread 2 ( 0.004597, -0.105468, 4.746571 ) 0.53580761 WF centre and spread 3 ( -0.003424, 0.107244, 4.970598 ) 0.66186207 WF centre and spread 4 ( -0.230957, -0.004169, 5.265242 ) 0.67007214 Sum of centres and spreads ( -0.006212, 0.003213, 9.785172 ) 2.38511317 39 -0.219E-01 2.3851131708 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.5092056 O_TOT= 2.3851132 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2186564E-01 O_TOT= -0.2186564E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 40 WF centre and spread 1 ( 0.196047, -0.007141, 5.256670 ) 0.69994732 WF centre and spread 2 ( -0.017146, -0.122518, 4.996027 ) 0.65260507 WF centre and spread 3 ( 0.024244, 0.091869, 4.730447 ) 0.51260229 WF centre and spread 4 ( -0.197404, 0.033484, -5.196043 ) 0.53702699 Sum of centres and spreads ( 0.005741, -0.004306, 9.787101 ) 2.40218167 40 0.171E-01 2.4021816679 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.5262741 O_TOT= 2.4021817 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.1706850E-01 O_TOT= 0.1706850E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 41 WF centre and spread 1 ( 0.226668, 0.006392, -5.199047 ) 0.51860055 WF centre and spread 2 ( 0.003577, -0.109889, 4.751695 ) 0.53750071 WF centre and spread 3 ( -0.002124, 0.108643, 4.965465 ) 0.66095516 WF centre and spread 4 ( -0.234273, -0.002076, 5.267191 ) 0.66690905 Sum of centres and spreads ( -0.006152, 0.003070, 9.785305 ) 2.38396547 41 -0.182E-01 2.3839654668 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.5080579 O_TOT= 2.3839655 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.1821620E-01 O_TOT= -0.1821620E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 42 WF centre and spread 1 ( 0.193814, -0.007308, 5.255471 ) 0.70153849 WF centre and spread 2 ( -0.018488, -0.119842, 5.002004 ) 0.65473876 WF centre and spread 3 ( 0.024270, 0.086770, 4.725753 ) 0.50960813 WF centre and spread 4 ( -0.193813, 0.036047, -5.196193 ) 0.53778549 Sum of centres and spreads ( 0.005783, -0.004332, 9.787035 ) 2.40367086 42 0.197E-01 2.4036708644 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.5277633 O_TOT= 2.4036709 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.1970540E-01 O_TOT= 0.1970540E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 43 WF centre and spread 1 ( 0.228419, 0.007448, -5.200194 ) 0.51937980 WF centre and spread 2 ( 0.003782, -0.115375, 4.759712 ) 0.54170777 WF centre and spread 3 ( -0.002738, 0.113343, 4.957522 ) 0.65747662 WF centre and spread 4 ( -0.235547, -0.002470, 5.268395 ) 0.66558190 Sum of centres and spreads ( -0.006084, 0.002946, 9.785436 ) 2.38414608 43 -0.195E-01 2.3841460818 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.5082385 O_TOT= 2.3841461 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.1952478E-01 O_TOT= -0.1952478E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 44 WF centre and spread 1 ( 0.192897, -0.006301, 5.255196 ) 0.70231375 WF centre and spread 2 ( 0.021141, 0.085141, 4.721869 ) 0.49942036 WF centre and spread 3 ( -0.023610, -0.125780, 5.014187 ) 0.65156135 WF centre and spread 4 ( -0.184489, 0.042411, -5.203209 ) 0.55582613 Sum of centres and spreads ( 0.005940, -0.004529, 9.788044 ) 2.40912159 44 0.250E-01 2.4091215945 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.5332140 O_TOT= 2.4091216 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2497551E-01 O_TOT= 0.2497551E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 45 WF centre and spread 1 ( 0.226149, 0.008012, -5.198898 ) 0.52002257 WF centre and spread 2 ( 0.006909, -0.099200, 4.738021 ) 0.52918368 WF centre and spread 3 ( -0.003253, 0.098882, 4.979293 ) 0.66702649 WF centre and spread 4 ( -0.235977, -0.004528, 5.266774 ) 0.66510433 Sum of centres and spreads ( -0.006172, 0.003167, 9.785189 ) 2.38133708 45 -0.278E-01 2.3813370768 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.5054295 O_TOT= 2.3813371 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2778452E-01 O_TOT= -0.2778452E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 46 WF centre and spread 1 ( 0.191079, -0.007685, 5.254254 ) 0.70350675 WF centre and spread 2 ( -0.017476, -0.128926, 4.985371 ) 0.64751643 WF centre and spread 3 ( 0.026245, 0.101146, 4.740892 ) 0.51863964 WF centre and spread 4 ( -0.194185, 0.031246, -5.193193 ) 0.53642576 Sum of centres and spreads ( 0.005663, -0.004218, 9.787324 ) 2.40608859 46 0.248E-01 2.4060885853 0.02 <-- CONV O_D= 0.0000000 O_OD= 0.5301810 O_TOT= 2.4060886 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2475151E-01 O_TOT= 0.2475151E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 47 WF centre and spread 1 ( 0.229213, 0.006158, -5.200475 ) 0.51982878 WF centre and spread 2 ( 0.001270, 0.090191, 4.983348 ) 0.67201668 WF centre and spread 3 ( 0.006819, -0.096196, 4.735767 ) 0.52995372 WF centre and spread 4 ( -0.243542, 0.002754, 5.266203 ) 0.65755015 Sum of centres and spreads ( -0.006240, 0.002907, 9.784843 ) 2.37934934 47 -0.267E-01 2.3793493398 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5034418 O_TOT= 2.3793493 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2673925E-01 O_TOT= -0.2673925E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 48 WF centre and spread 1 ( 0.189525, -0.012665, 5.251241 ) 0.70342061 WF centre and spread 2 ( -0.031508, -0.114728, 5.016952 ) 0.66024680 WF centre and spread 3 ( 0.028834, 0.076207, 4.719216 ) 0.50482313 WF centre and spread 4 ( -0.181104, 0.047020, -5.200418 ) 0.54383159 Sum of centres and spreads ( 0.005747, -0.004166, 9.786990 ) 2.41232213 48 0.330E-01 2.4123221349 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5364145 O_TOT= 2.4123221 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.3297280E-01 O_TOT= 0.3297280E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 49 WF centre and spread 1 ( 0.233236, 0.017792, -5.205790 ) 0.52474096 WF centre and spread 2 ( 0.009049, -0.127615, 4.778173 ) 0.54732694 WF centre and spread 3 ( -0.005826, 0.117108, 4.940731 ) 0.65395510 WF centre and spread 4 ( -0.242330, -0.004953, 5.272731 ) 0.65818276 Sum of centres and spreads ( -0.005871, 0.002332, 9.785845 ) 2.38420576 49 -0.281E-01 2.3842057590 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5082982 O_TOT= 2.3842058 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2811638E-01 O_TOT= -0.2811638E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 50 WF centre and spread 1 ( 0.185184, -0.003526, 5.252327 ) 0.70795659 WF centre and spread 2 ( 0.019403, 0.066751, 4.708540 ) 0.49172363 WF centre and spread 3 ( -0.021380, -0.117276, 5.032426 ) 0.65765194 WF centre and spread 4 ( -0.177193, 0.049523, -5.205695 ) 0.55564753 Sum of centres and spreads ( 0.006015, -0.004527, 9.787597 ) 2.41297968 50 0.288E-01 2.4129796827 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5370721 O_TOT= 2.4129797 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2877392E-01 O_TOT= 0.2877392E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 51 WF centre and spread 1 ( 0.225773, -0.002579, -5.198549 ) 0.51508943 WF centre and spread 2 ( -0.000305, -0.111703, 4.759422 ) 0.54815137 WF centre and spread 3 ( -0.002767, 0.120885, 4.957921 ) 0.65146678 WF centre and spread 4 ( -0.228808, -0.003286, 5.266263 ) 0.67215402 Sum of centres and spreads ( -0.006108, 0.003317, 9.785059 ) 2.38686160 51 -0.261E-01 2.3868615988 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5109540 O_TOT= 2.3868616 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2611808E-01 O_TOT= -0.2611808E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 52 WF centre and spread 1 ( 0.199906, -0.006198, 5.257899 ) 0.69697992 WF centre and spread 2 ( 0.017845, 0.086246, 4.721810 ) 0.50069808 WF centre and spread 3 ( -0.023152, -0.126130, 5.012631 ) 0.65121830 WF centre and spread 4 ( -0.188547, 0.041560, -5.204416 ) 0.55603110 Sum of centres and spreads ( 0.006053, -0.004521, 9.787924 ) 2.40492739 52 0.181E-01 2.4049273929 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5290198 O_TOT= 2.4049274 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.1806579E-01 O_TOT= 0.1806579E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 53 WF centre and spread 1 ( 0.223178, 0.007882, -5.197175 ) 0.51962548 WF centre and spread 2 ( 0.007200, -0.098341, 4.736860 ) 0.52812778 WF centre and spread 3 ( -0.003069, 0.097977, 4.980383 ) 0.66749523 WF centre and spread 4 ( -0.233564, -0.004350, 5.265139 ) 0.66754807 Sum of centres and spreads ( -0.006254, 0.003168, 9.785208 ) 2.38279656 53 -0.221E-01 2.3827965622 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5068890 O_TOT= 2.3827966 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2213083E-01 O_TOT= -0.2213083E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 54 WF centre and spread 1 ( 0.193236, -0.008050, 5.255294 ) 0.70193555 WF centre and spread 2 ( -0.017434, -0.129064, 4.983361 ) 0.64730360 WF centre and spread 3 ( 0.026860, 0.102522, 4.742673 ) 0.51948764 WF centre and spread 4 ( -0.197041, 0.030419, -5.193977 ) 0.53630284 Sum of centres and spreads ( 0.005621, -0.004173, 9.787351 ) 2.40502962 54 0.222E-01 2.4050296247 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5291220 O_TOT= 2.4050296 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2223306E-01 O_TOT= 0.2223306E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 55 WF centre and spread 1 ( 0.227611, 0.005969, -5.199527 ) 0.51904651 WF centre and spread 2 ( 0.001260, 0.088740, 4.985065 ) 0.67265416 WF centre and spread 3 ( 0.006609, -0.094571, 4.733989 ) 0.52901510 WF centre and spread 4 ( -0.241771, 0.002766, 5.265274 ) 0.65943415 Sum of centres and spreads ( -0.006291, 0.002905, 9.784801 ) 2.38014992 55 -0.249E-01 2.3801499189 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5042423 O_TOT= 2.3801499 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2487971E-01 O_TOT= -0.2487971E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 56 WF centre and spread 1 ( 0.190743, -0.013151, 5.251647 ) 0.70244157 WF centre and spread 2 ( -0.031373, -0.114490, 5.015347 ) 0.66042098 WF centre and spread 3 ( 0.029239, 0.077431, 4.720293 ) 0.50532938 WF centre and spread 4 ( -0.182898, 0.046073, -5.200275 ) 0.54341441 Sum of centres and spreads ( 0.005711, -0.004137, 9.787013 ) 2.41160634 56 0.315E-01 2.4116063435 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5356988 O_TOT= 2.4116063 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.3145642E-01 O_TOT= 0.3145642E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 57 WF centre and spread 1 ( 0.232489, 0.017798, -5.205304 ) 0.52441465 WF centre and spread 2 ( 0.009011, -0.126501, 4.775963 ) 0.54608664 WF centre and spread 3 ( -0.005644, 0.115930, 4.942959 ) 0.65512651 WF centre and spread 4 ( -0.241761, -0.004851, 5.272203 ) 0.65883600 Sum of centres and spreads ( -0.005905, 0.002376, 9.785821 ) 2.38446380 57 -0.271E-01 2.3844637972 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5085562 O_TOT= 2.3844638 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2714255E-01 O_TOT= -0.2714255E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 58 WF centre and spread 1 ( 0.185726, -0.003747, 5.252578 ) 0.70760242 WF centre and spread 2 ( 0.019825, 0.068901, 4.709966 ) 0.49244910 WF centre and spread 3 ( -0.021548, -0.118436, 5.030551 ) 0.65686736 WF centre and spread 4 ( -0.178007, 0.048738, -5.205432 ) 0.55577129 Sum of centres and spreads ( 0.005996, -0.004544, 9.787663 ) 2.41269017 58 0.282E-01 2.4126901660 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5367826 O_TOT= 2.4126902 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2822637E-01 O_TOT= 0.2822637E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 59 WF centre and spread 1 ( 0.225918, -0.001576, -5.198557 ) 0.51533119 WF centre and spread 2 ( 0.000318, -0.110397, 4.756858 ) 0.54613877 WF centre and spread 3 ( -0.002873, 0.118746, 4.960432 ) 0.65325877 WF centre and spread 4 ( -0.229477, -0.003447, 5.266316 ) 0.67150777 Sum of centres and spreads ( -0.006114, 0.003327, 9.785048 ) 2.38623649 59 -0.265E-01 2.3862364920 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5103289 O_TOT= 2.3862365 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2645367E-01 O_TOT= -0.2645367E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 60 WF centre and spread 1 ( 0.199030, -0.006363, 5.257568 ) 0.69764965 WF centre and spread 2 ( -0.017088, -0.116151, 5.006556 ) 0.65707829 WF centre and spread 3 ( 0.020347, 0.081772, 4.720232 ) 0.50726506 WF centre and spread 4 ( -0.196364, 0.036409, -5.197544 ) 0.53770678 Sum of centres and spreads ( 0.005925, -0.004333, 9.786812 ) 2.39969978 60 0.135E-01 2.3996997823 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5237922 O_TOT= 2.3996998 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.1346329E-01 O_TOT= 0.1346329E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 61 WF centre and spread 1 ( 0.226498, 0.006745, -5.198981 ) 0.51876289 WF centre and spread 2 ( 0.003197, -0.120352, 4.768297 ) 0.54682518 WF centre and spread 3 ( -0.002782, 0.118710, 4.948833 ) 0.65283903 WF centre and spread 4 ( -0.233033, -0.002285, 5.267380 ) 0.66810711 Sum of centres and spreads ( -0.006121, 0.002817, 9.785529 ) 2.38653421 61 -0.132E-01 2.3865342068 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5106266 O_TOT= 2.3865342 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.1316558E-01 O_TOT= -0.1316558E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 62 WF centre and spread 1 ( 0.195876, -0.005725, 5.256661 ) 0.70019603 WF centre and spread 2 ( 0.019882, 0.076587, 4.715043 ) 0.49593316 WF centre and spread 3 ( -0.023401, -0.120481, 5.021991 ) 0.65538819 WF centre and spread 4 ( -0.186356, 0.045116, -5.205926 ) 0.55556970 Sum of centres and spreads ( 0.006001, -0.004504, 9.787768 ) 2.40708708 62 0.206E-01 2.4070870803 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5311795 O_TOT= 2.4070871 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2055287E-01 O_TOT= 0.2055287E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 63 WF centre and spread 1 ( 0.223717, 0.005704, -5.197324 ) 0.51748510 WF centre and spread 2 ( 0.004692, -0.105213, 4.746197 ) 0.53552403 WF centre and spread 3 ( -0.003421, 0.106912, 4.970976 ) 0.66208288 WF centre and spread 4 ( -0.231198, -0.004190, 5.265324 ) 0.66983753 Sum of centres and spreads ( -0.006210, 0.003213, 9.785172 ) 2.38492954 63 -0.222E-01 2.3849295429 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5090220 O_TOT= 2.3849295 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2215754E-01 O_TOT= -0.2215754E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 64 WF centre and spread 1 ( 0.195816, -0.007161, 5.256558 ) 0.70011679 WF centre and spread 2 ( -0.017163, -0.122806, 4.995611 ) 0.65239312 WF centre and spread 3 ( 0.024324, 0.092261, 4.730856 ) 0.51284168 WF centre and spread 4 ( -0.197239, 0.033401, -5.195914 ) 0.53700584 Sum of centres and spreads ( 0.005738, -0.004304, 9.787110 ) 2.40235742 64 0.174E-01 2.4023574247 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5264498 O_TOT= 2.4023574 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.1742788E-01 O_TOT= 0.1742788E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 65 WF centre and spread 1 ( 0.226795, 0.006387, -5.199117 ) 0.51866109 WF centre and spread 2 ( 0.003612, -0.109474, 4.751098 ) 0.53714551 WF centre and spread 3 ( -0.002103, 0.108236, 4.966061 ) 0.66123738 WF centre and spread 4 ( -0.234454, -0.002073, 5.267257 ) 0.66672880 Sum of centres and spreads ( -0.006150, 0.003076, 9.785299 ) 2.38377278 65 -0.186E-01 2.3837727844 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5078652 O_TOT= 2.3837728 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.1858464E-01 O_TOT= -0.1858464E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 66 WF centre and spread 1 ( 0.193625, -0.007358, 5.255367 ) 0.70166803 WF centre and spread 2 ( -0.018521, -0.120245, 5.001370 ) 0.65445589 WF centre and spread 3 ( 0.024362, 0.087389, 4.726337 ) 0.50995955 WF centre and spread 4 ( -0.193687, 0.035884, -5.196026 ) 0.53775172 Sum of centres and spreads ( 0.005780, -0.004330, 9.787048 ) 2.40383519 66 0.201E-01 2.4038351859 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5279276 O_TOT= 2.4038352 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2006240E-01 O_TOT= 0.2006240E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 67 WF centre and spread 1 ( 0.228533, 0.007454, -5.200260 ) 0.51945781 WF centre and spread 2 ( 0.003842, -0.114767, 4.758731 ) 0.54111875 WF centre and spread 3 ( -0.002704, 0.112743, 4.958502 ) 0.65795250 WF centre and spread 4 ( -0.235754, -0.002470, 5.268455 ) 0.66537339 Sum of centres and spreads ( -0.006082, 0.002960, 9.785427 ) 2.38390245 67 -0.199E-01 2.3839024489 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5079949 O_TOT= 2.3839024 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.1993274E-01 O_TOT= -0.1993274E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 68 WF centre and spread 1 ( 0.192655, -0.006382, 5.255070 ) 0.70247929 WF centre and spread 2 ( 0.021293, 0.086135, 4.722725 ) 0.49986191 WF centre and spread 3 ( -0.023637, -0.126349, 5.013198 ) 0.65112720 WF centre and spread 4 ( -0.184380, 0.042068, -5.202918 ) 0.55583504 Sum of centres and spreads ( 0.005932, -0.004527, 9.788075 ) 2.40930344 68 0.254E-01 2.4093034412 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5333959 O_TOT= 2.4093034 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2540099E-01 O_TOT= 0.2540099E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 69 WF centre and spread 1 ( 0.226345, 0.008313, -5.199052 ) 0.52034170 WF centre and spread 2 ( 0.007194, -0.098456, 4.737082 ) 0.52842298 WF centre and spread 3 ( -0.003220, 0.097848, 4.980259 ) 0.66761243 WF centre and spread 4 ( -0.236487, -0.004549, 5.266904 ) 0.66458991 Sum of centres and spreads ( -0.006169, 0.003156, 9.785194 ) 2.38096702 69 -0.283E-01 2.3809670233 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5050594 O_TOT= 2.3809670 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2833642E-01 O_TOT= -0.2833642E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 70 WF centre and spread 1 ( 0.190560, -0.007754, 5.254000 ) 0.70386837 WF centre and spread 2 ( -0.017507, -0.129614, 4.984044 ) 0.64691689 WF centre and spread 3 ( 0.026491, 0.102205, 4.742196 ) 0.51938299 WF centre and spread 4 ( -0.193892, 0.030961, -5.192891 ) 0.53634617 Sum of centres and spreads ( 0.005652, -0.004202, 9.787350 ) 2.40651441 70 0.255E-01 2.4065144124 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5306068 O_TOT= 2.4065144 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2554739E-01 O_TOT= 0.2554739E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 71 WF centre and spread 1 ( 0.229456, 0.006115, -5.200613 ) 0.51994383 WF centre and spread 2 ( 0.001250, 0.088952, 4.984723 ) 0.67257884 WF centre and spread 3 ( 0.006830, -0.094959, 4.734363 ) 0.52908438 WF centre and spread 4 ( -0.243767, 0.002794, 5.266356 ) 0.65730488 Sum of centres and spreads ( -0.006231, 0.002901, 9.784829 ) 2.37891193 71 -0.276E-01 2.3789119255 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5030043 O_TOT= 2.3789119 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2760249E-01 O_TOT= -0.2760249E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 72 WF centre and spread 1 ( 0.189203, -0.012799, 5.250986 ) 0.70359924 WF centre and spread 2 ( -0.031630, -0.115390, 5.015894 ) 0.65982302 WF centre and spread 3 ( 0.028981, 0.077341, 4.720134 ) 0.50540956 WF centre and spread 4 ( -0.180815, 0.046681, -5.200003 ) 0.54375195 Sum of centres and spreads ( 0.005740, -0.004167, 9.787010 ) 2.41258377 72 0.337E-01 2.4125837695 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5366762 O_TOT= 2.4125838 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.3367184E-01 O_TOT= 0.3367184E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 73 WF centre and spread 1 ( 0.233445, 0.017874, -5.205964 ) 0.52499941 WF centre and spread 2 ( 0.009197, -0.126627, 4.776162 ) 0.54610169 WF centre and spread 3 ( -0.005758, 0.116124, 4.942754 ) 0.65495317 WF centre and spread 4 ( -0.242747, -0.004995, 5.272888 ) 0.65772612 Sum of centres and spreads ( -0.005864, 0.002375, 9.785840 ) 2.38378040 73 -0.288E-01 2.3837803976 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5078728 O_TOT= 2.3837804 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2880337E-01 O_TOT= -0.2880337E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 74 WF centre and spread 1 ( 0.184593, -0.003651, 5.252071 ) 0.70835091 WF centre and spread 2 ( 0.019651, 0.068642, 4.709752 ) 0.49233262 WF centre and spread 3 ( -0.021454, -0.118496, 5.030966 ) 0.65684224 WF centre and spread 4 ( -0.176791, 0.048957, -5.205131 ) 0.55579466 Sum of centres and spreads ( 0.006000, -0.004548, 9.787659 ) 2.41332042 74 0.295E-01 2.4133204224 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5374128 O_TOT= 2.4133204 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2954002E-01 O_TOT= 0.2954002E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 75 WF centre and spread 1 ( 0.226451, -0.002065, -5.198877 ) 0.51544272 WF centre and spread 2 ( 0.000100, -0.110603, 4.757393 ) 0.54668537 WF centre and spread 3 ( -0.002819, 0.119430, 4.959913 ) 0.65270278 WF centre and spread 4 ( -0.229829, -0.003426, 5.266620 ) 0.67116538 Sum of centres and spreads ( -0.006098, 0.003336, 9.785049 ) 2.38599625 75 -0.273E-01 2.3859962526 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5100887 O_TOT= 2.3859963 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2732417E-01 O_TOT= -0.2732417E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 76 WF centre and spread 1 ( 0.198865, -0.006295, 5.257432 ) 0.69776802 WF centre and spread 2 ( -0.017111, -0.115943, 5.007125 ) 0.65722279 WF centre and spread 3 ( 0.020060, 0.081251, 4.719729 ) 0.50703849 WF centre and spread 4 ( -0.195872, 0.036650, -5.197490 ) 0.53776049 Sum of centres and spreads ( 0.005941, -0.004337, 9.786795 ) 2.39978979 76 0.138E-01 2.3997897900 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5238822 O_TOT= 2.3997898 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.1379354E-01 O_TOT= 0.1379354E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 77 WF centre and spread 1 ( 0.226741, 0.006766, -5.199120 ) 0.51889329 WF centre and spread 2 ( 0.003206, -0.120879, 4.769223 ) 0.54732108 WF centre and spread 3 ( -0.002826, 0.119221, 4.947900 ) 0.65235815 WF centre and spread 4 ( -0.233232, -0.002309, 5.267542 ) 0.66790550 Sum of centres and spreads ( -0.006112, 0.002799, 9.785544 ) 2.38647802 77 -0.133E-01 2.3864780223 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5105704 O_TOT= 2.3864780 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.1331177E-01 O_TOT= -0.1331177E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 78 WF centre and spread 1 ( 0.195761, -0.005626, 5.256604 ) 0.70028651 WF centre and spread 2 ( 0.019712, 0.075663, 4.714347 ) 0.49557173 WF centre and spread 3 ( -0.023353, -0.119984, 5.022854 ) 0.65573496 WF centre and spread 4 ( -0.186108, 0.045446, -5.206063 ) 0.55553874 Sum of centres and spreads ( 0.006011, -0.004501, 9.787741 ) 2.40713194 78 0.207E-01 2.4071319378 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5312244 O_TOT= 2.4071319 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2065392E-01 O_TOT= 0.2065392E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 79 WF centre and spread 1 ( 0.223710, 0.005336, -5.197297 ) 0.51728986 WF centre and spread 2 ( 0.004414, -0.105855, 4.747181 ) 0.53632111 WF centre and spread 3 ( -0.003427, 0.107887, 4.969976 ) 0.66142403 WF centre and spread 4 ( -0.230904, -0.004149, 5.265311 ) 0.67012288 Sum of centres and spreads ( -0.006206, 0.003218, 9.785170 ) 2.38515788 79 -0.220E-01 2.3851578807 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5092503 O_TOT= 2.3851579 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2197406E-01 O_TOT= -0.2197406E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 80 WF centre and spread 1 ( 0.196166, -0.007082, 5.256714 ) 0.69985987 WF centre and spread 2 ( -0.017139, -0.122136, 4.996750 ) 0.65289095 WF centre and spread 3 ( 0.024044, 0.091222, 4.729757 ) 0.51222686 WF centre and spread 4 ( -0.197321, 0.033685, -5.196136 ) 0.53707511 Sum of centres and spreads ( 0.005751, -0.004311, 9.787085 ) 2.40205280 80 0.169E-01 2.4020527954 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5261452 O_TOT= 2.4020528 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.1689491E-01 O_TOT= 0.1689491E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 81 WF centre and spread 1 ( 0.226669, 0.006417, -5.199050 ) 0.51860626 WF centre and spread 2 ( 0.003549, -0.110591, 4.752700 ) 0.53807169 WF centre and spread 3 ( -0.002171, 0.109333, 4.964459 ) 0.66047023 WF centre and spread 4 ( -0.234197, -0.002100, 5.267211 ) 0.66698249 Sum of centres and spreads ( -0.006150, 0.003059, 9.785319 ) 2.38413067 81 -0.179E-01 2.3841306691 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5082231 O_TOT= 2.3841307 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.1792213E-01 O_TOT= -0.1792213E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 82 WF centre and spread 1 ( 0.193934, -0.007202, 5.255549 ) 0.70146544 WF centre and spread 2 ( -0.018443, -0.119223, 5.003102 ) 0.65517142 WF centre and spread 3 ( 0.024088, 0.085718, 4.724766 ) 0.50902776 WF centre and spread 4 ( -0.193787, 0.036370, -5.196403 ) 0.53785182 Sum of centres and spreads ( 0.005792, -0.004337, 9.787014 ) 2.40351643 82 0.194E-01 2.4035164342 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5276088 O_TOT= 2.4035164 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.1938577E-01 O_TOT= 0.1938577E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 83 WF centre and spread 1 ( 0.228362, 0.007441, -5.200163 ) 0.51931176 WF centre and spread 2 ( 0.003694, -0.116405, 4.761400 ) 0.54270799 WF centre and spread 3 ( -0.002803, 0.114363, 4.955837 ) 0.65664860 WF centre and spread 4 ( -0.235335, -0.002479, 5.268378 ) 0.66579236 Sum of centres and spreads ( -0.006082, 0.002920, 9.785452 ) 2.38446070 83 -0.191E-01 2.3844607009 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5085531 O_TOT= 2.3844607 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.1905573E-01 O_TOT= -0.1905573E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 84 WF centre and spread 1 ( 0.193182, -0.006152, 5.255346 ) 0.70212243 WF centre and spread 2 ( 0.020865, 0.083435, 4.720427 ) 0.49867573 WF centre and spread 3 ( -0.023556, -0.124820, 5.015875 ) 0.65228499 WF centre and spread 4 ( -0.184537, 0.043006, -5.203658 ) 0.55580554 Sum of centres and spreads ( 0.005954, -0.004531, 9.787991 ) 2.40888869 84 0.244E-01 2.4088886858 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5329811 O_TOT= 2.4088887 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2442798E-01 O_TOT= 0.2442798E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 85 WF centre and spread 1 ( 0.225885, 0.007462, -5.198680 ) 0.51950888 WF centre and spread 2 ( 0.006414, -0.100467, 4.739666 ) 0.53052077 WF centre and spread 3 ( -0.003302, 0.100675, 4.977602 ) 0.66598224 WF centre and spread 4 ( -0.235170, -0.004484, 5.266594 ) 0.66591273 Sum of centres and spreads ( -0.006174, 0.003186, 9.785182 ) 2.38192462 85 -0.270E-01 2.3819246216 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5060170 O_TOT= 2.3819246 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2696406E-01 O_TOT= -0.2696406E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 86 WF centre and spread 1 ( 0.191916, -0.007559, 5.254659 ) 0.70291955 WF centre and spread 2 ( -0.017426, -0.127739, 4.987634 ) 0.64852645 WF centre and spread 3 ( 0.025803, 0.099306, 4.738676 ) 0.51738172 WF centre and spread 4 ( -0.194611, 0.031748, -5.193689 ) 0.53656341 Sum of centres and spreads ( 0.005682, -0.004245, 9.787279 ) 2.40539113 86 0.235E-01 2.4053911349 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5294835 O_TOT= 2.4053911 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2346651E-01 O_TOT= 0.2346651E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 87 WF centre and spread 1 ( 0.228837, 0.006231, -5.200265 ) 0.51965369 WF centre and spread 2 ( 0.004195, -0.101644, 4.740739 ) 0.53099565 WF centre and spread 3 ( -0.001671, 0.100442, 4.976402 ) 0.66611278 WF centre and spread 4 ( -0.237474, -0.001894, 5.268302 ) 0.66368441 Sum of centres and spreads ( -0.006113, 0.003135, 9.785178 ) 2.38044653 87 -0.249E-01 2.3804465303 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5045389 O_TOT= 2.3804465 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2494460E-01 O_TOT= -0.2494460E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 88 WF centre and spread 1 ( 0.190459, -0.008308, 5.253563 ) 0.70376755 WF centre and spread 2 ( -0.019054, -0.127132, 4.988894 ) 0.64919128 WF centre and spread 3 ( 0.026075, 0.098516, 4.737919 ) 0.51682061 WF centre and spread 4 ( -0.191774, 0.032693, -5.193097 ) 0.53699614 Sum of centres and spreads ( 0.005706, -0.004232, 9.787279 ) 2.40677558 88 0.263E-01 2.4067755793 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5308680 O_TOT= 2.4067756 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2632905E-01 O_TOT= 0.2632905E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 89 WF centre and spread 1 ( 0.230352, 0.007391, -5.201306 ) 0.52072880 WF centre and spread 2 ( 0.004823, -0.102925, 4.742004 ) 0.53110228 WF centre and spread 3 ( -0.001968, 0.100835, 4.975208 ) 0.66596974 WF centre and spread 4 ( -0.239266, -0.002200, 5.269344 ) 0.66179921 Sum of centres and spreads ( -0.006059, 0.003102, 9.785250 ) 2.37960004 89 -0.272E-01 2.3796000411 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5036925 O_TOT= 2.3796000 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2717554E-01 O_TOT= -0.2717554E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 90 WF centre and spread 1 ( 0.188631, -0.007925, 5.252824 ) 0.70510616 WF centre and spread 2 ( -0.019020, -0.126877, 4.991027 ) 0.64946655 WF centre and spread 3 ( 0.025834, 0.096951, 4.736187 ) 0.51587889 WF centre and spread 4 ( -0.189722, 0.033575, -5.192780 ) 0.53719101 Sum of centres and spreads ( 0.005723, -0.004276, 9.787258 ) 2.40764260 90 0.280E-01 2.4076426049 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5317350 O_TOT= 2.4076426 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2804256E-01 O_TOT= 0.2804256E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 91 WF centre and spread 1 ( 0.231386, 0.007463, -5.201945 ) 0.52116122 WF centre and spread 2 ( 0.004812, -0.104711, 4.744233 ) 0.53235161 WF centre and spread 3 ( -0.002154, 0.102732, 4.972957 ) 0.66484288 WF centre and spread 4 ( -0.240062, -0.002385, 5.270048 ) 0.66093106 Sum of centres and spreads ( -0.006017, 0.003099, 9.785293 ) 2.37928678 91 -0.284E-01 2.3792867775 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5033792 O_TOT= 2.3792868 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2835583E-01 O_TOT= -0.2835583E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 92 WF centre and spread 1 ( 0.187903, -0.007561, 5.252557 ) 0.70564732 WF centre and spread 2 ( -0.018960, -0.125799, 4.994185 ) 0.65037991 WF centre and spread 3 ( 0.025223, 0.094420, 4.733369 ) 0.51433202 WF centre and spread 4 ( -0.188413, 0.034621, -5.192906 ) 0.53743616 Sum of centres and spreads ( 0.005754, -0.004319, 9.787205 ) 2.40779541 92 0.285E-01 2.4077954101 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5318878 O_TOT= 2.4077954 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2850863E-01 O_TOT= 0.2850863E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 93 WF centre and spread 1 ( 0.231924, 0.007555, -5.202290 ) 0.52138042 WF centre and spread 2 ( 0.004722, -0.107575, 4.747982 ) 0.53448850 WF centre and spread 3 ( -0.002390, 0.105664, 4.969191 ) 0.66300460 WF centre and spread 4 ( -0.240245, -0.002564, 5.270470 ) 0.66070466 Sum of centres and spreads ( -0.005988, 0.003081, 9.785352 ) 2.37957819 93 -0.282E-01 2.3795781901 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5036706 O_TOT= 2.3795782 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2821722E-01 O_TOT= -0.2821722E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 94 WF centre and spread 1 ( 0.187832, -0.007103, 5.252625 ) 0.70574985 WF centre and spread 2 ( -0.018820, -0.123663, 4.998963 ) 0.65206098 WF centre and spread 3 ( 0.024421, 0.090315, 4.729089 ) 0.51188078 WF centre and spread 4 ( -0.187640, 0.036085, -5.193560 ) 0.53777177 Sum of centres and spreads ( 0.005793, -0.004366, 9.787117 ) 2.40746338 94 0.279E-01 2.4074633815 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5315558 O_TOT= 2.4074634 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2788519E-01 O_TOT= 0.2788519E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 95 WF centre and spread 1 ( 0.232067, 0.007590, -5.202387 ) 0.52130384 WF centre and spread 2 ( 0.004440, -0.111979, 4.754245 ) 0.53817396 WF centre and spread 3 ( -0.002708, 0.110135, 4.962918 ) 0.65992969 WF centre and spread 4 ( -0.239770, -0.002721, 5.270655 ) 0.66117166 Sum of centres and spreads ( -0.005970, 0.003026, 9.785431 ) 2.38057916 95 -0.269E-01 2.3805791584 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5046716 O_TOT= 2.3805792 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2688422E-01 O_TOT= -0.2688422E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 96 WF centre and spread 1 ( 0.188543, -0.006472, 5.253069 ) 0.70532784 WF centre and spread 2 ( -0.018545, -0.119846, 5.006000 ) 0.65483544 WF centre and spread 3 ( 0.023245, 0.083730, 4.722814 ) 0.50819464 WF centre and spread 4 ( -0.187393, 0.038187, -5.194909 ) 0.53820026 Sum of centres and spreads ( 0.005850, -0.004401, 9.786974 ) 2.40655818 96 0.260E-01 2.4065581849 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5306506 O_TOT= 2.4065582 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2597903E-01 O_TOT= 0.2597903E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 97 WF centre and spread 1 ( 0.231767, 0.007491, -5.202196 ) 0.52084953 WF centre and spread 2 ( 0.003856, -0.118515, 4.764802 ) 0.54447586 WF centre and spread 3 ( -0.003115, 0.116677, 4.952362 ) 0.65469702 WF centre and spread 4 ( -0.238469, -0.002779, 5.270568 ) 0.66250332 Sum of centres and spreads ( -0.005961, 0.002874, 9.785536 ) 2.38252573 97 -0.240E-01 2.3825257303 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5066181 O_TOT= 2.3825257 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2403245E-01 O_TOT= -0.2403245E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 98 WF centre and spread 1 ( 0.190343, -0.005573, 5.253995 ) 0.70414901 WF centre and spread 2 ( 0.019831, 0.079829, 4.717350 ) 0.49707860 WF centre and spread 3 ( -0.023307, -0.123434, 5.019906 ) 0.65335721 WF centre and spread 4 ( -0.180855, 0.044630, -5.203357 ) 0.55582303 Sum of centres and spreads ( 0.006012, -0.004549, 9.787893 ) 2.41040785 98 0.279E-01 2.4104078475 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5345003 O_TOT= 2.4104078 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2788212E-01 O_TOT= 0.2788212E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 99 WF centre and spread 1 ( 0.227517, 0.005424, -5.199409 ) 0.51904177 WF centre and spread 2 ( 0.005069, -0.103311, 4.743757 ) 0.53409575 WF centre and spread 3 ( -0.003388, 0.105584, 4.973363 ) 0.66290013 WF centre and spread 4 ( -0.235311, -0.004448, 5.267459 ) 0.66573851 Sum of centres and spreads ( -0.006112, 0.003249, 9.785169 ) 2.38177616 99 -0.286E-01 2.3817761634 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5058686 O_TOT= 2.3817762 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2863168E-01 O_TOT= -0.2863168E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 100 WF centre and spread 1 ( 0.192248, -0.007086, 5.254747 ) 0.70268773 WF centre and spread 2 ( -0.017414, -0.125330, 4.993231 ) 0.65053803 WF centre and spread 3 ( 0.024271, 0.094750, 4.733335 ) 0.51452868 WF centre and spread 4 ( -0.193346, 0.033353, -5.194150 ) 0.53697558 Sum of centres and spreads ( 0.005760, -0.004312, 9.787164 ) 2.40473002 100 0.230E-01 2.4047300230 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5288224 O_TOT= 2.4047300 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2295386E-01 O_TOT= 0.2295386E-01 <-- DLTA ------------------------------------------------------------------------------ Writing checkpoint file h2o.chk... done Cycle: 101 WF centre and spread 1 ( 0.229213, 0.006494, -5.200514 ) 0.51991683 WF centre and spread 2 ( 0.004083, -0.106961, 4.747462 ) 0.53475313 WF centre and spread 3 ( -0.002059, 0.105768, 4.969650 ) 0.66288292 WF centre and spread 4 ( -0.237321, -0.002192, 5.268696 ) 0.66380622 Sum of centres and spreads ( -0.006083, 0.003109, 9.785293 ) 2.38135910 101 -0.234E-01 2.3813590972 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5054515 O_TOT= 2.3813591 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2337093E-01 O_TOT= -0.2337093E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 102 WF centre and spread 1 ( 0.190857, -0.007494, 5.253960 ) 0.70360712 WF centre and spread 2 ( -0.018799, -0.123168, 4.997713 ) 0.65237052 WF centre and spread 3 ( 0.024722, 0.091077, 4.729889 ) 0.51220242 WF centre and spread 4 ( -0.191006, 0.035256, -5.194436 ) 0.53762012 Sum of centres and spreads ( 0.005773, -0.004330, 9.787126 ) 2.40580018 102 0.244E-01 2.4058001822 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5298926 O_TOT= 2.4058002 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2444109E-01 O_TOT= 0.2444109E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 103 WF centre and spread 1 ( 0.230278, 0.007539, -5.201292 ) 0.52046113 WF centre and spread 2 ( 0.004326, -0.111105, 4.753030 ) 0.53758705 WF centre and spread 3 ( -0.002553, 0.109142, 4.964168 ) 0.66064499 WF centre and spread 4 ( -0.238088, -0.002543, 5.269485 ) 0.66297218 Sum of centres and spreads ( -0.006036, 0.003033, 9.785391 ) 2.38166536 103 -0.241E-01 2.3816653582 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5057578 O_TOT= 2.3816654 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2413482E-01 O_TOT= -0.2413482E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 104 WF centre and spread 1 ( 0.190170, -0.006760, 5.253812 ) 0.70418692 WF centre and spread 2 ( -0.018525, -0.120089, 5.004300 ) 0.65462960 WF centre and spread 3 ( 0.023733, 0.085104, 4.724140 ) 0.50884841 WF centre and spread 4 ( -0.189554, 0.037365, -5.195245 ) 0.53802883 Sum of centres and spreads ( 0.005823, -0.004379, 9.787006 ) 2.40569375 104 0.240E-01 2.4056937523 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5297862 O_TOT= 2.4056938 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2402839E-01 O_TOT= 0.2402839E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 105 WF centre and spread 1 ( 0.230702, 0.007472, -5.201548 ) 0.52036168 WF centre and spread 2 ( 0.003850, -0.117110, 4.762473 ) 0.54319692 WF centre and spread 3 ( -0.002968, 0.115225, 4.954715 ) 0.65594076 WF centre and spread 4 ( -0.237587, -0.002677, 5.269854 ) 0.66344889 Sum of centres and spreads ( -0.006003, 0.002910, 9.785495 ) 2.38294824 105 -0.227E-01 2.3829482378 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5070407 O_TOT= 2.3829482 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2274551E-01 O_TOT= -0.2274551E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 106 WF centre and spread 1 ( 0.191101, -0.005861, 5.254345 ) 0.70360710 WF centre and spread 2 ( 0.020358, 0.082221, 4.719318 ) 0.49809766 WF centre and spread 3 ( -0.023432, -0.124581, 5.017437 ) 0.65249789 WF centre and spread 4 ( -0.182043, 0.043676, -5.203136 ) 0.55584383 Sum of centres and spreads ( 0.005984, -0.004545, 9.787963 ) 2.41004647 106 0.271E-01 2.4100464706 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5341389 O_TOT= 2.4100465 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2709823E-01 O_TOT= 0.2709823E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 107 WF centre and spread 1 ( 0.227213, 0.006534, -5.199333 ) 0.51954332 WF centre and spread 2 ( 0.005875, -0.101527, 4.741193 ) 0.53193107 WF centre and spread 3 ( -0.003350, 0.102730, 4.975993 ) 0.66471233 WF centre and spread 4 ( -0.235867, -0.004517, 5.267324 ) 0.66518862 Sum of centres and spreads ( -0.006129, 0.003220, 9.785177 ) 2.38137535 107 -0.287E-01 2.3813753458 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5054678 O_TOT= 2.3813753 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2867112E-01 O_TOT= -0.2867112E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 108 WF centre and spread 1 ( 0.191490, -0.007320, 5.254420 ) 0.70322497 WF centre and spread 2 ( -0.017454, -0.127001, 4.989901 ) 0.64918240 WF centre and spread 3 ( 0.025096, 0.097555, 4.736539 ) 0.51629227 WF centre and spread 4 ( -0.193411, 0.032487, -5.193626 ) 0.53675244 Sum of centres and spreads ( 0.005721, -0.004279, 9.787235 ) 2.40545207 108 0.241E-01 2.4054520711 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5295445 O_TOT= 2.4054521 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2407673E-01 O_TOT= 0.2407673E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 109 WF centre and spread 1 ( 0.229384, 0.006377, -5.200600 ) 0.51997529 WF centre and spread 2 ( 0.004217, -0.103756, 4.743300 ) 0.53236890 WF centre and spread 3 ( -0.001846, 0.102567, 4.973821 ) 0.66487321 WF centre and spread 4 ( -0.237843, -0.002058, 5.268711 ) 0.66328515 Sum of centres and spreads ( -0.006088, 0.003130, 9.785232 ) 2.38050255 109 -0.249E-01 2.3805025461 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5045950 O_TOT= 2.3805025 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2494952E-01 O_TOT= -0.2494952E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 110 WF centre and spread 1 ( 0.190205, -0.007942, 5.253534 ) 0.70399895 WF centre and spread 2 ( -0.018977, -0.125743, 4.992495 ) 0.65036088 WF centre and spread 3 ( 0.025494, 0.095612, 4.734655 ) 0.51498061 WF centre and spread 4 ( -0.190986, 0.033792, -5.193464 ) 0.53727227 Sum of centres and spreads ( 0.005736, -0.004281, 9.787221 ) 2.40661271 110 0.261E-01 2.4066127086 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5307051 O_TOT= 2.4066127 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2611016E-01 O_TOT= 0.2611016E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 111 WF centre and spread 1 ( 0.230591, 0.007493, -5.201467 ) 0.52077624 WF centre and spread 2 ( 0.004679, -0.106223, 4.746215 ) 0.53354136 WF centre and spread 3 ( -0.002223, 0.104207, 4.970984 ) 0.66393843 WF centre and spread 4 ( -0.239087, -0.002390, 5.269579 ) 0.66195847 Sum of centres and spreads ( -0.006041, 0.003087, 9.785311 ) 2.38021451 111 -0.264E-01 2.3802145068 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5043069 O_TOT= 2.3802145 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2639820E-01 O_TOT= -0.2639820E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 112 WF centre and spread 1 ( 0.188934, -0.007428, 5.253091 ) 0.70496481 WF centre and spread 2 ( -0.018847, -0.124377, 4.996527 ) 0.65147923 WF centre and spread 3 ( 0.024968, 0.092306, 4.731176 ) 0.51299615 WF centre and spread 4 ( -0.189289, 0.035163, -5.193634 ) 0.53756639 Sum of centres and spreads ( 0.005765, -0.004335, 9.787160 ) 2.40700659 112 0.268E-01 2.4070065874 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5310990 O_TOT= 2.4070066 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2679208E-01 O_TOT= 0.2679208E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 113 WF centre and spread 1 ( 0.231318, 0.007533, -5.201919 ) 0.52097285 WF centre and spread 2 ( 0.004489, -0.109816, 4.751142 ) 0.53642667 WF centre and spread 3 ( -0.002515, 0.107925, 4.966039 ) 0.66149413 WF centre and spread 4 ( -0.239296, -0.002588, 5.270118 ) 0.66170115 Sum of centres and spreads ( -0.006004, 0.003055, 9.785380 ) 2.38059479 113 -0.264E-01 2.3805947911 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5046872 O_TOT= 2.3805948 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2641180E-01 O_TOT= -0.2641180E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 114 WF centre and spread 1 ( 0.188901, -0.006848, 5.253182 ) 0.70504900 WF centre and spread 2 ( -0.018655, -0.121541, 5.002459 ) 0.65361607 WF centre and spread 3 ( 0.023918, 0.087011, 4.725882 ) 0.50995378 WF centre and spread 4 ( -0.188348, 0.036997, -5.194478 ) 0.53795914 Sum of centres and spreads ( 0.005817, -0.004381, 9.787046 ) 2.40657799 114 0.260E-01 2.4065779897 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5306704 O_TOT= 2.4065780 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2598320E-01 O_TOT= 0.2598320E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 115 WF centre and spread 1 ( 0.231478, 0.007536, -5.202023 ) 0.52085009 WF centre and spread 2 ( 0.004102, -0.115301, 4.759437 ) 0.54131594 WF centre and spread 3 ( -0.002895, 0.113452, 4.957734 ) 0.65739848 WF centre and spread 4 ( -0.238667, -0.002728, 5.270328 ) 0.66232099 Sum of centres and spreads ( -0.005981, 0.002958, 9.785477 ) 2.38188550 115 -0.247E-01 2.3818854997 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5059779 O_TOT= 2.3818855 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2469249E-01 O_TOT= -0.2469249E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 116 WF centre and spread 1 ( 0.189884, -0.006056, 5.253751 ) 0.70443928 WF centre and spread 2 ( 0.020755, 0.085239, 4.721815 ) 0.49938048 WF centre and spread 3 ( -0.023494, -0.126416, 5.014578 ) 0.65112321 WF centre and spread 4 ( -0.181183, 0.042686, -5.202082 ) 0.55590625 Sum of centres and spreads ( 0.005962, -0.004548, 9.788062 ) 2.41084922 116 0.290E-01 2.4108492163 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5349416 O_TOT= 2.4108492 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2896372E-01 O_TOT= 0.2896372E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 117 WF centre and spread 1 ( 0.228159, 0.007400, -5.199979 ) 0.52058037 WF centre and spread 2 ( 0.006715, -0.099365, 4.738348 ) 0.52965954 WF centre and spread 3 ( -0.003286, 0.099793, 4.978894 ) 0.66645769 WF centre and spread 4 ( -0.237696, -0.004632, 5.267926 ) 0.66332264 Sum of centres and spreads ( -0.006108, 0.003195, 9.785189 ) 2.38002025 117 -0.308E-01 2.3800202495 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5041127 O_TOT= 2.3800202 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.3082897E-01 O_TOT= -0.3082897E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 118 WF centre and spread 1 ( 0.189622, -0.007486, 5.253530 ) 0.70452943 WF centre and spread 2 ( -0.017559, -0.129163, 4.986162 ) 0.64738074 WF centre and spread 3 ( 0.025768, 0.100687, 4.740217 ) 0.51842111 WF centre and spread 4 ( -0.192139, 0.031720, -5.192597 ) 0.53654373 Sum of centres and spreads ( 0.005692, -0.004241, 9.787312 ) 2.40687502 118 0.269E-01 2.4068750156 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5309674 O_TOT= 2.4068750 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2685477E-01 O_TOT= 0.2685477E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 119 WF centre and spread 1 ( 0.230316, 0.006296, -5.201142 ) 0.52044952 WF centre and spread 2 ( 0.001265, 0.090615, 4.982783 ) 0.67183416 WF centre and spread 3 ( 0.007009, -0.096763, 4.736360 ) 0.53016795 WF centre and spread 4 ( -0.244791, 0.002756, 5.266868 ) 0.65619913 Sum of centres and spreads ( -0.006202, 0.002905, 9.784869 ) 2.37865077 119 -0.282E-01 2.3786507669 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5027432 O_TOT= 2.3786508 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2822425E-01 O_TOT= -0.2822425E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 120 WF centre and spread 1 ( 0.188583, -0.012395, 5.250875 ) 0.70413735 WF centre and spread 2 ( -0.031640, -0.115196, 5.017575 ) 0.65993350 WF centre and spread 3 ( 0.028629, 0.075889, 4.718905 ) 0.50474622 WF centre and spread 4 ( -0.179805, 0.047517, -5.200371 ) 0.54409510 Sum of centres and spreads ( 0.005767, -0.004186, 9.786983 ) 2.41291217 120 0.343E-01 2.4129121704 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5370046 O_TOT= 2.4129122 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.3426140E-01 O_TOT= 0.3426140E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 121 WF centre and spread 1 ( 0.233793, 0.017782, -5.206157 ) 0.52503921 WF centre and spread 2 ( 0.009112, -0.127907, 4.778754 ) 0.54763302 WF centre and spread 3 ( -0.005912, 0.117478, 4.940133 ) 0.65358813 WF centre and spread 4 ( -0.242839, -0.005032, 5.273127 ) 0.65760246 Sum of centres and spreads ( -0.005846, 0.002322, 9.785857 ) 2.38386283 121 -0.290E-01 2.3838628330 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5079552 O_TOT= 2.3838628 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2904934E-01 O_TOT= -0.2904934E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 122 WF centre and spread 1 ( 0.184617, -0.003440, 5.252069 ) 0.70832724 WF centre and spread 2 ( 0.019227, 0.066161, 4.708139 ) 0.49152115 WF centre and spread 3 ( -0.021305, -0.117034, 5.033006 ) 0.65782045 WF centre and spread 4 ( -0.176518, 0.049788, -5.205634 ) 0.55562594 Sum of centres and spreads ( 0.006021, -0.004525, 9.787580 ) 2.41329478 122 0.294E-01 2.4132947765 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5373872 O_TOT= 2.4132948 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2943194E-01 O_TOT= 0.2943194E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 123 WF centre and spread 1 ( 0.225946, -0.002998, -5.198675 ) 0.51509305 WF centre and spread 2 ( -0.000527, -0.112073, 4.760225 ) 0.54882258 WF centre and spread 3 ( -0.002716, 0.121627, 4.957140 ) 0.65083269 WF centre and spread 4 ( -0.228802, -0.003239, 5.266371 ) 0.67216016 Sum of centres and spreads ( -0.006100, 0.003317, 9.785062 ) 2.38690848 123 -0.264E-01 2.3869084827 0.03 <-- CONV O_D= 0.0000000 O_OD= 0.5110009 O_TOT= 2.3869085 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2638629E-01 O_TOT= -0.2638629E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 124 WF centre and spread 1 ( 0.200038, -0.006134, 5.257917 ) 0.69687622 WF centre and spread 2 ( 0.017578, 0.085446, 4.721085 ) 0.50037432 WF centre and spread 3 ( -0.023150, -0.125677, 5.013438 ) 0.65156588 WF centre and spread 4 ( -0.188399, 0.041843, -5.204546 ) 0.55600800 Sum of centres and spreads ( 0.006067, -0.004522, 9.787894 ) 2.40482443 124 0.179E-01 2.4048244319 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5289168 O_TOT= 2.4048244 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.1791595E-01 O_TOT= 0.1791595E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 125 WF centre and spread 1 ( 0.223180, 0.007674, -5.197150 ) 0.51949132 WF centre and spread 2 ( 0.007019, -0.098957, 4.737612 ) 0.52869176 WF centre and spread 3 ( -0.003103, 0.098813, 4.979606 ) 0.66702404 WF centre and spread 4 ( -0.233348, -0.004352, 5.265141 ) 0.66775798 Sum of centres and spreads ( -0.006251, 0.003177, 9.785210 ) 2.38296510 125 -0.219E-01 2.3829651048 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5070575 O_TOT= 2.3829651 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2185933E-01 O_TOT= -0.2185933E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 126 WF centre and spread 1 ( 0.193475, -0.007972, 5.255417 ) 0.70176963 WF centre and spread 2 ( -0.017415, -0.128558, 4.984475 ) 0.64775045 WF centre and spread 3 ( 0.026642, 0.101653, 4.741592 ) 0.51888411 WF centre and spread 4 ( -0.197071, 0.030688, -5.194153 ) 0.53637881 Sum of centres and spreads ( 0.005631, -0.004189, 9.787331 ) 2.40478300 126 0.218E-01 2.4047830034 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5288754 O_TOT= 2.4047830 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2181790E-01 O_TOT= 0.2181790E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 127 WF centre and spread 1 ( 0.227527, 0.006016, -5.199485 ) 0.51901441 WF centre and spread 2 ( 0.001274, 0.089744, 4.983953 ) 0.67220418 WF centre and spread 3 ( 0.006618, -0.095585, 4.735127 ) 0.52970747 WF centre and spread 4 ( -0.241713, 0.002735, 5.265219 ) 0.65949743 Sum of centres and spreads ( -0.006295, 0.002910, 9.784815 ) 2.38042349 127 -0.244E-01 2.3804234946 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5045159 O_TOT= 2.3804235 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2435951E-01 O_TOT= -0.2435951E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 128 WF centre and spread 1 ( 0.190905, -0.013019, 5.251815 ) 0.70236962 WF centre and spread 2 ( -0.031289, -0.114021, 5.016219 ) 0.66071542 WF centre and spread 3 ( 0.029104, 0.076523, 4.719549 ) 0.50486688 WF centre and spread 4 ( -0.183001, 0.046378, -5.200586 ) 0.54349932 Sum of centres and spreads ( 0.005719, -0.004139, 9.786997 ) 2.41145123 128 0.310E-01 2.4114512319 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5355436 O_TOT= 2.4114512 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.3102774E-01 O_TOT= 0.3102774E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 129 WF centre and spread 1 ( 0.232378, 0.017745, -5.205210 ) 0.52425241 WF centre and spread 2 ( 0.008910, -0.127299, 4.777571 ) 0.54705424 WF centre and spread 3 ( -0.005706, 0.116724, 4.941343 ) 0.65432956 WF centre and spread 4 ( -0.241490, -0.004829, 5.272122 ) 0.65912718 Sum of centres and spreads ( -0.005909, 0.002342, 9.785826 ) 2.38476339 129 -0.267E-01 2.3847633941 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5088558 O_TOT= 2.3847634 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2668784E-01 O_TOT= -0.2668784E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 130 WF centre and spread 1 ( 0.186118, -0.003639, 5.252750 ) 0.70733869 WF centre and spread 2 ( 0.019616, 0.067382, 4.708981 ) 0.49195314 WF centre and spread 3 ( -0.021481, -0.117473, 5.031744 ) 0.65750818 WF centre and spread 4 ( -0.178245, 0.049202, -5.205861 ) 0.55565873 Sum of centres and spreads ( 0.006007, -0.004528, 9.787614 ) 2.41245875 130 0.277E-01 2.4124587470 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5365512 O_TOT= 2.4124587 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2769535E-01 O_TOT= 0.2769535E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 131 WF centre and spread 1 ( 0.225417, -0.002020, -5.198317 ) 0.51505046 WF centre and spread 2 ( -0.000023, -0.111291, 4.758498 ) 0.54733955 WF centre and spread 3 ( -0.002831, 0.119961, 4.958821 ) 0.65224400 WF centre and spread 4 ( -0.228683, -0.003336, 5.266054 ) 0.67227355 Sum of centres and spreads ( -0.006120, 0.003314, 9.785056 ) 2.38690756 131 -0.256E-01 2.3869075573 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5110000 O_TOT= 2.3869076 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2555119E-01 O_TOT= -0.2555119E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 132 WF centre and spread 1 ( 0.199847, -0.006280, 5.257933 ) 0.69703061 WF centre and spread 2 ( 0.018192, 0.087175, 4.722672 ) 0.50107871 WF centre and spread 3 ( -0.023155, -0.126633, 5.011667 ) 0.65082698 WF centre and spread 4 ( -0.188850, 0.041220, -5.204313 ) 0.55605640 Sum of centres and spreads ( 0.006034, -0.004518, 9.787959 ) 2.40499269 132 0.181E-01 2.4049926906 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5290851 O_TOT= 2.4049927 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.1808513E-01 O_TOT= 0.1808513E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 133 WF centre and spread 1 ( 0.223085, 0.008140, -5.197158 ) 0.51975375 WF centre and spread 2 ( 0.007412, -0.097610, 4.735980 ) 0.52746273 WF centre and spread 3 ( -0.003025, 0.096964, 4.981297 ) 0.66805840 WF centre and spread 4 ( -0.233733, -0.004338, 5.265086 ) 0.66738666 Sum of centres and spreads ( -0.006260, 0.003156, 9.785205 ) 2.38266154 133 -0.223E-01 2.3826615437 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5067540 O_TOT= 2.3826615 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2233115E-01 O_TOT= -0.2233115E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 134 WF centre and spread 1 ( 0.193024, -0.008152, 5.255182 ) 0.70207842 WF centre and spread 2 ( -0.017452, -0.129635, 4.982015 ) 0.64678672 WF centre and spread 3 ( 0.027131, 0.103551, 4.743977 ) 0.52020890 WF centre and spread 4 ( -0.197096, 0.030084, -5.193800 ) 0.53620785 Sum of centres and spreads ( 0.005608, -0.004152, 9.787374 ) 2.40528189 134 0.226E-01 2.4052818926 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5293743 O_TOT= 2.4052819 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2262035E-01 O_TOT= 0.2262035E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 135 WF centre and spread 1 ( 0.227656, 0.005906, -5.199546 ) 0.51905571 WF centre and spread 2 ( 0.001245, 0.087545, 4.986366 ) 0.67317556 WF centre and spread 3 ( 0.006588, -0.093357, 4.732657 ) 0.52821132 WF centre and spread 4 ( -0.241779, 0.002804, 5.265308 ) 0.65942273 Sum of centres and spreads ( -0.006289, 0.002897, 9.784785 ) 2.37986531 135 -0.254E-01 2.3798653113 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5039577 O_TOT= 2.3798653 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2541658E-01 O_TOT= -0.2541658E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 136 WF centre and spread 1 ( 0.190597, -0.013317, 5.251468 ) 0.70249083 WF centre and spread 2 ( -0.031463, -0.115009, 5.014295 ) 0.66009346 WF centre and spread 3 ( 0.029406, 0.078499, 4.721185 ) 0.50587649 WF centre and spread 4 ( -0.182840, 0.045694, -5.199917 ) 0.54330255 Sum of centres and spreads ( 0.005701, -0.004134, 9.787031 ) 2.41176333 136 0.319E-01 2.4117633262 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5358557 O_TOT= 2.4117633 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.3189801E-01 O_TOT= 0.3189801E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 137 WF centre and spread 1 ( 0.232589, 0.017851, -5.205393 ) 0.52458468 WF centre and spread 2 ( 0.009119, -0.125544, 4.774085 ) 0.54496225 WF centre and spread 3 ( -0.005565, 0.114976, 4.944845 ) 0.65605351 WF centre and spread 4 ( -0.242047, -0.004868, 5.272275 ) 0.65852939 Sum of centres and spreads ( -0.005903, 0.002415, 9.785813 ) 2.38412984 137 -0.276E-01 2.3841298407 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5082223 O_TOT= 2.3841298 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2763349E-01 O_TOT= -0.2763349E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 138 WF centre and spread 1 ( 0.185305, -0.003877, 5.252393 ) 0.70788431 WF centre and spread 2 ( 0.020076, 0.070689, 4.711159 ) 0.49305265 WF centre and spread 3 ( -0.021626, -0.119551, 5.029104 ) 0.65611520 WF centre and spread 4 ( -0.177774, 0.048179, -5.204935 ) 0.55589197 Sum of centres and spreads ( 0.005982, -0.004560, 9.787721 ) 2.41294413 138 0.288E-01 2.4129441341 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5370365 O_TOT= 2.4129441 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2881429E-01 O_TOT= 0.2881429E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 139 WF centre and spread 1 ( 0.226485, -0.001014, -5.198832 ) 0.51568028 WF centre and spread 2 ( 0.000742, -0.109325, 4.754932 ) 0.54470258 WF centre and spread 3 ( -0.002922, 0.117255, 4.962325 ) 0.65446815 WF centre and spread 4 ( -0.230411, -0.003576, 5.266617 ) 0.67059972 Sum of centres and spreads ( -0.006106, 0.003339, 9.785041 ) 2.38545074 139 -0.275E-01 2.3854507354 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5095431 O_TOT= 2.3854507 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2749340E-01 O_TOT= -0.2749340E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 140 WF centre and spread 1 ( 0.198053, -0.006463, 5.257134 ) 0.69838398 WF centre and spread 2 ( -0.017169, -0.117554, 5.004811 ) 0.65615600 WF centre and spread 3 ( 0.020770, 0.083649, 4.721915 ) 0.50824274 WF centre and spread 4 ( -0.195744, 0.036027, -5.197002 ) 0.53763300 Sum of centres and spreads ( 0.005910, -0.004341, 9.786858 ) 2.40041572 140 0.150E-01 2.4004157170 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5245081 O_TOT= 2.4004157 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.1496498E-01 O_TOT= 0.1496498E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 141 WF centre and spread 1 ( 0.226994, 0.006755, -5.199261 ) 0.51901393 WF centre and spread 2 ( 0.003371, -0.118605, 4.765169 ) 0.54497613 WF centre and spread 3 ( -0.002703, 0.117042, 4.951952 ) 0.65436326 WF centre and spread 4 ( -0.233773, -0.002316, 5.267643 ) 0.66737190 Sum of centres and spreads ( -0.006112, 0.002877, 9.785503 ) 2.38572523 141 -0.147E-01 2.3857252296 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5098176 O_TOT= 2.3857252 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.1469049E-01 O_TOT= -0.1469049E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 142 WF centre and spread 1 ( 0.195032, -0.005957, 5.256234 ) 0.70079509 WF centre and spread 2 ( 0.020306, 0.079641, 4.717370 ) 0.49712712 WF centre and spread 3 ( -0.023510, -0.122354, 5.019279 ) 0.65407261 WF centre and spread 4 ( -0.185847, 0.044153, -5.205018 ) 0.55568435 Sum of centres and spreads ( 0.005981, -0.004517, 9.787865 ) 2.40767918 142 0.220E-01 2.4076791763 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5317716 O_TOT= 2.4076792 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2195395E-01 O_TOT= 0.2195395E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 143 WF centre and spread 1 ( 0.224531, 0.006598, -5.197837 ) 0.51835030 WF centre and spread 2 ( 0.005507, -0.103126, 4.743194 ) 0.53318281 WF centre and spread 3 ( -0.003384, 0.104067, 4.974018 ) 0.66392698 WF centre and spread 4 ( -0.232853, -0.004337, 5.265802 ) 0.66821813 Sum of centres and spreads ( -0.006200, 0.003203, 9.785178 ) 2.38367822 143 -0.240E-01 2.3836782222 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5077706 O_TOT= 2.3836782 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2400095E-01 O_TOT= -0.2400095E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 144 WF centre and spread 1 ( 0.194166, -0.007351, 5.255764 ) 0.70131674 WF centre and spread 2 ( -0.017277, -0.125035, 4.992086 ) 0.65069670 WF centre and spread 3 ( 0.025039, 0.095456, 4.734306 ) 0.51483143 WF centre and spread 4 ( -0.196217, 0.032647, -5.194968 ) 0.53681076 Sum of centres and spreads ( 0.005711, -0.004283, 9.787188 ) 2.40365563 144 0.200E-01 2.4036556304 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5277480 O_TOT= 2.4036556 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.1997741E-01 O_TOT= 0.1997741E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 145 WF centre and spread 1 ( 0.227630, 0.006317, -5.199581 ) 0.51905666 WF centre and spread 2 ( 0.003865, -0.105993, 4.746302 ) 0.53431632 WF centre and spread 3 ( -0.001909, 0.104797, 4.970848 ) 0.66350449 WF centre and spread 4 ( -0.235722, -0.002007, 5.267674 ) 0.66546061 Sum of centres and spreads ( -0.006137, 0.003114, 9.785243 ) 2.38233808 145 -0.213E-01 2.3823380766 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5064305 O_TOT= 2.3823381 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2131755E-01 O_TOT= -0.2131755E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 146 WF centre and spread 1 ( 0.192271, -0.007796, 5.254599 ) 0.70257434 WF centre and spread 2 ( -0.018772, -0.123420, 4.995923 ) 0.65213674 WF centre and spread 3 ( 0.025149, 0.092458, 4.731358 ) 0.51294620 WF centre and spread 4 ( -0.192902, 0.034458, -5.194726 ) 0.53743445 Sum of centres and spreads ( 0.005746, -0.004300, 9.787154 ) 2.40509174 146 0.228E-01 2.4050917356 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5291841 O_TOT= 2.4050917 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2275366E-01 O_TOT= 0.2275366E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 147 WF centre and spread 1 ( 0.229321, 0.007463, -5.200712 ) 0.52002206 WF centre and spread 2 ( 0.004303, -0.109578, 4.750888 ) 0.53642531 WF centre and spread 3 ( -0.002391, 0.107572, 4.966330 ) 0.66173853 WF centre and spread 4 ( -0.237307, -0.002404, 5.268843 ) 0.66380365 Sum of centres and spreads ( -0.006074, 0.003052, 9.785349 ) 2.38198954 147 -0.231E-01 2.3819895420 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5060820 O_TOT= 2.3819895 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2310219E-01 O_TOT= -0.2310219E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 148 WF centre and spread 1 ( 0.190830, -0.007072, 5.254085 ) 0.70369677 WF centre and spread 2 ( -0.018585, -0.121140, 5.001729 ) 0.65386282 WF centre and spread 3 ( 0.024263, 0.087412, 4.726345 ) 0.51007914 WF centre and spread 4 ( -0.190713, 0.036441, -5.195103 ) 0.53783972 Sum of centres and spreads ( 0.005795, -0.004359, 9.787056 ) 2.40547845 148 0.235E-01 2.4054784493 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5295709 O_TOT= 2.4054784 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2348891E-01 O_TOT= 0.2348891E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 149 WF centre and spread 1 ( 0.230224, 0.007475, -5.201259 ) 0.52021695 WF centre and spread 2 ( 0.003982, -0.114802, 4.758725 ) 0.54102254 WF centre and spread 3 ( -0.002792, 0.112899, 4.958474 ) 0.65783348 WF centre and spread 4 ( -0.237440, -0.002607, 5.269508 ) 0.66362151 Sum of centres and spreads ( -0.006027, 0.002966, 9.785448 ) 2.38269448 149 -0.228E-01 2.3826944812 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5067869 O_TOT= 2.3826945 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2278397E-01 O_TOT= -0.2278397E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 150 WF centre and spread 1 ( 0.191058, -0.006236, 5.254298 ) 0.70361210 WF centre and spread 2 ( 0.021052, 0.086047, 4.722569 ) 0.49977929 WF centre and spread 3 ( -0.023572, -0.126614, 5.013550 ) 0.65094948 WF centre and spread 4 ( -0.182591, 0.042265, -5.202337 ) 0.55587351 Sum of centres and spreads ( 0.005946, -0.004538, 9.788080 ) 2.41021439 150 0.275E-01 2.4102143938 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5343068 O_TOT= 2.4102144 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2751991E-01 O_TOT= 0.2751991E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 151 WF centre and spread 1 ( 0.227428, 0.007950, -5.199626 ) 0.52060802 WF centre and spread 2 ( 0.007056, -0.098653, 4.737389 ) 0.52878065 WF centre and spread 3 ( -0.003246, 0.098482, 4.979910 ) 0.66722986 WF centre and spread 4 ( -0.237372, -0.004606, 5.267522 ) 0.66367147 Sum of centres and spreads ( -0.006134, 0.003173, 9.785193 ) 2.38029000 151 -0.299E-01 2.3802900042 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5043824 O_TOT= 2.3802900 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2992439E-01 O_TOT= -0.2992439E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 152 WF centre and spread 1 ( 0.189821, -0.007633, 5.253634 ) 0.70438820 WF centre and spread 2 ( -0.017548, -0.129652, 4.984666 ) 0.64692407 WF centre and spread 3 ( 0.026198, 0.101807, 4.741640 ) 0.51915693 WF centre and spread 4 ( -0.192801, 0.031261, -5.192600 ) 0.53642193 Sum of centres and spreads ( 0.005669, -0.004217, 9.787340 ) 2.40689113 152 0.266E-01 2.4068911267 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5309835 O_TOT= 2.4068911 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2660112E-01 O_TOT= 0.2660112E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 153 WF centre and spread 1 ( 0.230033, 0.006199, -5.200962 ) 0.52027127 WF centre and spread 2 ( 0.001249, 0.089357, 4.984229 ) 0.67240474 WF centre and spread 3 ( 0.006934, -0.095444, 4.734876 ) 0.52931741 WF centre and spread 4 ( -0.244428, 0.002789, 5.266703 ) 0.65659125 Sum of centres and spreads ( -0.006211, 0.002901, 9.784845 ) 2.37858467 153 -0.283E-01 2.3785846680 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5026771 O_TOT= 2.3785847 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2830646E-01 O_TOT= -0.2830646E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 154 WF centre and spread 1 ( 0.188728, -0.012629, 5.250821 ) 0.70397079 WF centre and spread 2 ( -0.031686, -0.115559, 5.016380 ) 0.65970528 WF centre and spread 3 ( 0.028847, 0.077011, 4.719833 ) 0.50528611 WF centre and spread 4 ( -0.180137, 0.047000, -5.200030 ) 0.54390781 Sum of centres and spreads ( 0.005752, -0.004178, 9.787004 ) 2.41286999 154 0.343E-01 2.4128699916 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5369624 O_TOT= 2.4128700 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.3428532E-01 O_TOT= 0.3428532E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 155 WF centre and spread 1 ( 0.233725, 0.017864, -5.206146 ) 0.52513420 WF centre and spread 2 ( 0.009217, -0.126927, 4.776751 ) 0.54643030 WF centre and spread 3 ( -0.005817, 0.116463, 4.942155 ) 0.65462223 WF centre and spread 4 ( -0.242976, -0.005035, 5.273088 ) 0.65746283 Sum of centres and spreads ( -0.005851, 0.002364, 9.785848 ) 2.38364956 155 -0.292E-01 2.3836495608 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5077420 O_TOT= 2.3836496 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2922043E-01 O_TOT= -0.2922043E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 156 WF centre and spread 1 ( 0.184353, -0.003585, 5.251962 ) 0.70850660 WF centre and spread 2 ( 0.019521, 0.068060, 4.709358 ) 0.49213308 WF centre and spread 3 ( -0.021402, -0.118201, 5.031494 ) 0.65704425 WF centre and spread 4 ( -0.176467, 0.049181, -5.205172 ) 0.55576593 Sum of centres and spreads ( 0.006005, -0.004544, 9.787641 ) 2.41344986 156 0.298E-01 2.4134498591 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5375423 O_TOT= 2.4134499 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2980030E-01 O_TOT= 0.2980030E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 157 WF centre and spread 1 ( 0.226458, -0.002374, -5.198903 ) 0.51539009 WF centre and spread 2 ( -0.000083, -0.110962, 4.758107 ) 0.54725831 WF centre and spread 3 ( -0.002786, 0.120052, 4.959215 ) 0.65218480 WF centre and spread 4 ( -0.229684, -0.003382, 5.266632 ) 0.67130607 Sum of centres and spreads ( -0.006095, 0.003334, 9.785051 ) 2.38613928 157 -0.273E-01 2.3861392824 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5102317 O_TOT= 2.3861393 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2731058E-01 O_TOT= -0.2731058E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 158 WF centre and spread 1 ( 0.199082, -0.006246, 5.257507 ) 0.69760200 WF centre and spread 2 ( -0.017096, -0.115482, 5.007778 ) 0.65752295 WF centre and spread 3 ( 0.019852, 0.080562, 4.719116 ) 0.50670240 WF centre and spread 4 ( -0.195887, 0.036831, -5.197623 ) 0.53779591 Sum of centres and spreads ( 0.005951, -0.004335, 9.786777 ) 2.39962326 158 0.135E-01 2.3996232558 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5237157 O_TOT= 2.3996233 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.1348397E-01 O_TOT= 0.1348397E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 159 WF centre and spread 1 ( 0.226680, 0.006767, -5.199086 ) 0.51886396 WF centre and spread 2 ( 0.003159, -0.121517, 4.770404 ) 0.54800310 WF centre and spread 3 ( -0.002860, 0.119830, 4.946719 ) 0.65177055 WF centre and spread 4 ( -0.233091, -0.002305, 5.267520 ) 0.66804501 Sum of centres and spreads ( -0.006111, 0.002775, 9.785556 ) 2.38668262 159 -0.129E-01 2.3866826210 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5107750 O_TOT= 2.3866826 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.1294063E-01 O_TOT= -0.1294063E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 160 WF centre and spread 1 ( 0.195961, -0.005531, 5.256703 ) 0.70014623 WF centre and spread 2 ( 0.019541, 0.074517, 4.713512 ) 0.49514306 WF centre and spread 3 ( -0.023304, -0.119291, 5.023849 ) 0.65620940 WF centre and spread 4 ( -0.186178, 0.045811, -5.206357 ) 0.55548623 Sum of centres and spreads ( 0.006020, -0.004495, 9.787706 ) 2.40698492 160 0.203E-01 2.4069849197 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5310773 O_TOT= 2.4069849 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2030230E-01 O_TOT= 0.2030230E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 161 WF centre and spread 1 ( 0.223466, 0.004972, -5.197146 ) 0.51700468 WF centre and spread 2 ( 0.004107, -0.106618, 4.748350 ) 0.53723015 WF centre and spread 3 ( -0.003431, 0.108954, 4.968796 ) 0.66069081 WF centre and spread 4 ( -0.230349, -0.004088, 5.265170 ) 0.67066030 Sum of centres and spreads ( -0.006208, 0.003220, 9.785170 ) 2.38558594 161 -0.214E-01 2.3855859395 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5096784 O_TOT= 2.3855859 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2139898E-01 O_TOT= -0.2139898E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 162 WF centre and spread 1 ( 0.196736, -0.007006, 5.256982 ) 0.69943923 WF centre and spread 2 ( -0.017097, -0.121288, 4.998036 ) 0.65350677 WF centre and spread 3 ( 0.023759, 0.090005, 4.728506 ) 0.51150933 WF centre and spread 4 ( -0.197636, 0.033974, -5.196469 ) 0.53714516 Sum of centres and spreads ( 0.005762, -0.004316, 9.787055 ) 2.40160049 162 0.160E-01 2.4016004867 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5256929 O_TOT= 2.4016005 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.1601455E-01 O_TOT= 0.1601455E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 163 WF centre and spread 1 ( 0.226392, 0.006439, -5.198897 ) 0.51847616 WF centre and spread 2 ( 0.003455, -0.111868, 4.754587 ) 0.53917943 WF centre and spread 3 ( -0.002242, 0.110581, 4.962575 ) 0.65956999 WF centre and spread 4 ( -0.233759, -0.002115, 5.267076 ) 0.66741652 Sum of centres and spreads ( -0.006154, 0.003038, 9.785340 ) 2.38464209 163 -0.170E-01 2.3846420932 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5087345 O_TOT= 2.3846421 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.1695839E-01 O_TOT= -0.1695839E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 164 WF centre and spread 1 ( 0.194417, -0.007034, 5.255818 ) 0.70113639 WF centre and spread 2 ( -0.018341, -0.117979, 5.005040 ) 0.65601993 WF centre and spread 3 ( 0.023785, 0.083780, 4.723000 ) 0.50796798 WF centre and spread 4 ( -0.194057, 0.036894, -5.196885 ) 0.53795389 Sum of centres and spreads ( 0.005804, -0.004340, 9.786973 ) 2.40307818 164 0.184E-01 2.4030781824 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5271706 O_TOT= 2.4030782 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.1843609E-01 O_TOT= 0.1843609E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 165 WF centre and spread 1 ( 0.228074, 0.007414, -5.199998 ) 0.51909918 WF centre and spread 2 ( 0.003509, -0.118249, 4.764540 ) 0.54458530 WF centre and spread 3 ( -0.002906, 0.116174, 4.952705 ) 0.65511353 WF centre and spread 4 ( -0.234763, -0.002471, 5.268233 ) 0.66636640 Sum of centres and spreads ( -0.006085, 0.002868, 9.785480 ) 2.38516441 165 -0.179E-01 2.3851644131 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5092568 O_TOT= 2.3851644 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.1791377E-01 O_TOT= -0.1791377E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 166 WF centre and spread 1 ( 0.193880, -0.005898, 5.255702 ) 0.70164084 WF centre and spread 2 ( 0.020388, 0.080309, 4.717889 ) 0.49737061 WF centre and spread 3 ( -0.023455, -0.122994, 5.018839 ) 0.65362420 WF centre and spread 4 ( -0.184835, 0.044056, -5.204538 ) 0.55573501 Sum of centres and spreads ( 0.005979, -0.004527, 9.787893 ) 2.40837067 166 0.232E-01 2.4083706680 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5324631 O_TOT= 2.4083707 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2320625E-01 O_TOT= 0.2320625E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 167 WF centre and spread 1 ( 0.225233, 0.006482, -5.198214 ) 0.51858004 WF centre and spread 2 ( 0.005531, -0.102707, 4.742705 ) 0.53295352 WF centre and spread 3 ( -0.003367, 0.103807, 4.974499 ) 0.66407438 WF centre and spread 4 ( -0.233579, -0.004371, 5.266182 ) 0.66749699 Sum of centres and spreads ( -0.006182, 0.003210, 9.785172 ) 2.38310493 167 -0.253E-01 2.3831049275 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5071973 O_TOT= 2.3831049 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2526574E-01 O_TOT= -0.2526574E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 168 WF centre and spread 1 ( 0.193548, -0.007348, 5.255442 ) 0.70175935 WF centre and spread 2 ( -0.017325, -0.125514, 4.991549 ) 0.65033297 WF centre and spread 3 ( 0.025027, 0.095977, 4.734843 ) 0.51519069 WF centre and spread 4 ( -0.195535, 0.032603, -5.194635 ) 0.53679357 Sum of centres and spreads ( 0.005715, -0.004282, 9.787198 ) 2.40407658 168 0.210E-01 2.4040765821 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5281690 O_TOT= 2.4040766 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2097165E-01 O_TOT= 0.2097165E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 169 WF centre and spread 1 ( 0.228064, 0.006336, -5.199831 ) 0.51928640 WF centre and spread 2 ( 0.003956, -0.105450, 4.745558 ) 0.53382940 WF centre and spread 3 ( -0.001894, 0.104253, 4.971585 ) 0.66384544 WF centre and spread 4 ( -0.236251, -0.002020, 5.267929 ) 0.66492227 Sum of centres and spreads ( -0.006125, 0.003119, 9.785241 ) 2.38188351 169 -0.222E-01 2.3818835085 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5059759 O_TOT= 2.3818835 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2219307E-01 O_TOT= -0.2219307E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 170 WF centre and spread 1 ( 0.191762, -0.007833, 5.254336 ) 0.70292797 WF centre and spread 2 ( -0.018825, -0.123998, 4.995098 ) 0.65170349 WF centre and spread 3 ( 0.025237, 0.093234, 4.732154 ) 0.51343791 WF centre and spread 4 ( -0.192431, 0.034301, -5.194418 ) 0.53739769 Sum of centres and spreads ( 0.005744, -0.004296, 9.787170 ) 2.40546706 170 0.236E-01 2.4054670635 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5295595 O_TOT= 2.4054671 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2358355E-01 O_TOT= 0.2358355E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 171 WF centre and spread 1 ( 0.229636, 0.007472, -5.200898 ) 0.52020617 WF centre and spread 2 ( 0.004396, -0.108765, 4.749726 ) 0.53570937 WF centre and spread 3 ( -0.002351, 0.106761, 4.967488 ) 0.66228638 WF centre and spread 4 ( -0.237746, -0.002404, 5.269025 ) 0.66335065 Sum of centres and spreads ( -0.006066, 0.003062, 9.785340 ) 2.38155257 171 -0.239E-01 2.3815525723 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5056450 O_TOT= 2.3815526 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2391449E-01 O_TOT= -0.2391449E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 172 WF centre and spread 1 ( 0.190363, -0.007159, 5.253841 ) 0.70401185 WF centre and spread 2 ( -0.018651, -0.121947, 5.000486 ) 0.65328419 WF centre and spread 3 ( 0.024436, 0.088616, 4.727498 ) 0.51077813 WF centre and spread 4 ( -0.190359, 0.036135, -5.194742 ) 0.53777712 Sum of centres and spreads ( 0.005788, -0.004356, 9.787082 ) 2.40585129 172 0.243E-01 2.4058512933 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5299437 O_TOT= 2.4058513 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2429872E-01 O_TOT= 0.2429872E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 173 WF centre and spread 1 ( 0.230497, 0.007494, -5.201423 ) 0.52040388 WF centre and spread 2 ( 0.004109, -0.113607, 4.756829 ) 0.53987410 WF centre and spread 3 ( -0.002728, 0.111714, 4.960365 ) 0.65875171 WF centre and spread 4 ( -0.237899, -0.002610, 5.269661 ) 0.66314905 Sum of centres and spreads ( -0.006021, 0.002992, 9.785432 ) 2.38217874 173 -0.237E-01 2.3821787388 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5062712 O_TOT= 2.3821787 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2367255E-01 O_TOT= -0.2367255E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 174 WF centre and spread 1 ( 0.190523, -0.006384, 5.254025 ) 0.70397345 WF centre and spread 2 ( -0.018355, -0.117781, 5.008247 ) 0.65621577 WF centre and spread 3 ( 0.023011, 0.081208, 4.720642 ) 0.50678961 WF centre and spread 4 ( -0.189320, 0.038571, -5.195993 ) 0.53824751 Sum of centres and spreads ( 0.005858, -0.004387, 9.786922 ) 2.40522633 174 0.230E-01 2.4052263347 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5293187 O_TOT= 2.4052263 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2304760E-01 O_TOT= 0.2304760E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 175 WF centre and spread 1 ( 0.230571, 0.007391, -5.201465 ) 0.52012146 WF centre and spread 2 ( 0.003502, -0.120770, 4.768938 ) 0.54704128 WF centre and spread 3 ( -0.003183, 0.118840, 4.948256 ) 0.65271480 WF centre and spread 4 ( -0.236886, -0.002667, 5.269826 ) 0.66415639 Sum of centres and spreads ( -0.005996, 0.002795, 9.785555 ) 2.38403393 175 -0.212E-01 2.3840339335 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5081263 O_TOT= 2.3840339 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2119240E-01 O_TOT= -0.2119240E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 176 WF centre and spread 1 ( 0.192128, -0.005338, 5.254848 ) 0.70291321 WF centre and spread 2 ( 0.019353, 0.075843, 4.714356 ) 0.49555182 WF centre and spread 3 ( -0.023205, -0.120873, 5.023342 ) 0.65516473 WF centre and spread 4 ( -0.182238, 0.045841, -5.204783 ) 0.55564657 Sum of centres and spreads ( 0.006038, -0.004527, 9.787763 ) 2.40927633 176 0.252E-01 2.4092763258 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5333687 O_TOT= 2.4092763 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2524239E-01 O_TOT= 0.2524239E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 177 WF centre and spread 1 ( 0.226013, 0.004346, -5.198500 ) 0.51779941 WF centre and spread 2 ( 0.004045, -0.105954, 4.747628 ) 0.53707617 WF centre and spread 3 ( -0.003406, 0.109080, 4.969469 ) 0.66057325 WF centre and spread 4 ( -0.232795, -0.004218, 5.266565 ) 0.66825743 Sum of centres and spreads ( -0.006143, 0.003254, 9.785163 ) 2.38370625 177 -0.256E-01 2.3837062460 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5077987 O_TOT= 2.3837062 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2557008E-01 O_TOT= -0.2557008E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 178 WF centre and spread 1 ( 0.194778, -0.006892, 5.255943 ) 0.70086935 WF centre and spread 2 ( -0.017253, -0.122360, 4.997587 ) 0.65277094 WF centre and spread 3 ( 0.023441, 0.090693, 4.729061 ) 0.51202333 WF centre and spread 4 ( -0.195175, 0.034227, -5.195527 ) 0.53719555 Sum of centres and spreads ( 0.005791, -0.004331, 9.787065 ) 2.40285917 178 0.192E-01 2.4028591703 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5269516 O_TOT= 2.4028592 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.1915292E-01 O_TOT= 0.1915292E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 179 WF centre and spread 1 ( 0.227878, 0.006537, -5.199748 ) 0.51923993 WF centre and spread 2 ( 0.003708, -0.111297, 4.753623 ) 0.53843631 WF centre and spread 3 ( -0.002281, 0.110039, 4.963506 ) 0.65996564 WF centre and spread 4 ( -0.235416, -0.002228, 5.267975 ) 0.66574178 Sum of centres and spreads ( -0.006111, 0.003051, 9.785356 ) 2.38338366 179 -0.195E-01 2.3833836578 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5074761 O_TOT= 2.3833837 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.1947551E-01 O_TOT= -0.1947551E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 180 WF centre and spread 1 ( 0.192897, -0.006986, 5.255062 ) 0.70223118 WF centre and spread 2 ( -0.018465, -0.119005, 5.004380 ) 0.65534565 WF centre and spread 3 ( 0.023772, 0.084664, 4.723757 ) 0.50851142 WF centre and spread 4 ( -0.192391, 0.036973, -5.196207 ) 0.53798066 Sum of centres and spreads ( 0.005813, -0.004353, 9.786992 ) 2.40406892 180 0.207E-01 2.4040689177 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5281613 O_TOT= 2.4040689 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2068526E-01 O_TOT= 0.2068526E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 181 WF centre and spread 1 ( 0.229078, 0.007464, -5.200584 ) 0.51961052 WF centre and spread 2 ( 0.003689, -0.117472, 4.763145 ) 0.54367718 WF centre and spread 3 ( -0.002912, 0.115455, 4.954078 ) 0.65573754 WF centre and spread 4 ( -0.235911, -0.002553, 5.268842 ) 0.66519371 Sum of centres and spreads ( -0.006056, 0.002894, 9.785481 ) 2.38421895 181 -0.198E-01 2.3842189456 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5083114 O_TOT= 2.3842189 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.1984997E-01 O_TOT= -0.1984997E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 182 WF centre and spread 1 ( 0.192741, -0.005935, 5.255140 ) 0.70245132 WF centre and spread 2 ( 0.020480, 0.081639, 4.718916 ) 0.49789235 WF centre and spread 3 ( -0.023467, -0.123945, 5.017738 ) 0.65294406 WF centre and spread 4 ( -0.183778, 0.043707, -5.203855 ) 0.55579216 Sum of centres and spreads ( 0.005976, -0.004535, 9.787938 ) 2.40907989 182 0.249E-01 2.4090798919 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5331723 O_TOT= 2.4090799 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2486095E-01 O_TOT= 0.2486095E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 183 WF centre and spread 1 ( 0.226083, 0.006697, -5.198709 ) 0.51910480 WF centre and spread 2 ( 0.005831, -0.101829, 4.741535 ) 0.53209222 WF centre and spread 3 ( -0.003349, 0.102789, 4.975674 ) 0.66469519 WF centre and spread 4 ( -0.234726, -0.004448, 5.266675 ) 0.66634910 Sum of centres and spreads ( -0.006162, 0.003209, 9.785175 ) 2.38224132 183 -0.268E-01 2.3822413193 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5063337 O_TOT= 2.3822413 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2683857E-01 O_TOT= -0.2683857E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 184 WF centre and spread 1 ( 0.192483, -0.007382, 5.254917 ) 0.70252076 WF centre and spread 2 ( -0.017393, -0.126506, 4.990170 ) 0.64955542 WF centre and spread 3 ( 0.025211, 0.097225, 4.736221 ) 0.51602627 WF centre and spread 4 ( -0.194590, 0.032388, -5.194080 ) 0.53673247 Sum of centres and spreads ( 0.005711, -0.004274, 9.787228 ) 2.40483492 184 0.226E-01 2.4048349163 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5289273 O_TOT= 2.4048349 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2259360E-01 O_TOT= 0.2259360E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 185 WF centre and spread 1 ( 0.228696, 0.006331, -5.200194 ) 0.51960698 WF centre and spread 2 ( 0.004099, -0.104073, 4.743749 ) 0.53271849 WF centre and spread 3 ( -0.001832, 0.102881, 4.973385 ) 0.66468535 WF centre and spread 4 ( -0.237073, -0.002011, 5.268285 ) 0.66408366 Sum of centres and spreads ( -0.006110, 0.003128, 9.785225 ) 2.38109448 185 -0.237E-01 2.3810944812 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5051869 O_TOT= 2.3810945 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2374044E-01 O_TOT= -0.2374044E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 186 WF centre and spread 1 ( 0.190938, -0.007969, 5.253891 ) 0.70348583 WF centre and spread 2 ( -0.018928, -0.125276, 4.992925 ) 0.65071505 WF centre and spread 3 ( 0.025501, 0.095170, 4.734198 ) 0.51466675 WF centre and spread 4 ( -0.191777, 0.033795, -5.193805 ) 0.53727434 Sum of centres and spreads ( 0.005734, -0.004280, 9.787211 ) 2.40614196 186 0.250E-01 2.4061419587 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5302344 O_TOT= 2.4061420 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2504748E-01 O_TOT= 0.2504748E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 187 WF centre and spread 1 ( 0.230128, 0.007468, -5.201187 ) 0.52051933 WF centre and spread 2 ( 0.004588, -0.106682, 4.746853 ) 0.53396863 WF centre and spread 3 ( -0.002230, 0.104663, 4.970354 ) 0.66365168 WF centre and spread 4 ( -0.238541, -0.002366, 5.269291 ) 0.66253246 Sum of centres and spreads ( -0.006056, 0.003083, 9.785311 ) 2.38067210 187 -0.255E-01 2.3806721005 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5047645 O_TOT= 2.3806721 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2546986E-01 O_TOT= -0.2546986E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 188 WF centre and spread 1 ( 0.189488, -0.007410, 5.253365 ) 0.70458652 WF centre and spread 2 ( -0.018801, -0.123854, 4.997203 ) 0.65186920 WF centre and spread 3 ( 0.024912, 0.091651, 4.730518 ) 0.51257850 WF centre and spread 4 ( -0.189833, 0.035276, -5.193940 ) 0.53759143 Sum of centres and spreads ( 0.005767, -0.004337, 9.787146 ) 2.40662565 188 0.260E-01 2.4066256507 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5307181 O_TOT= 2.4066257 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2595355E-01 O_TOT= 0.2595355E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 189 WF centre and spread 1 ( 0.230983, 0.007517, -5.201714 ) 0.52077104 WF centre and spread 2 ( 0.004397, -0.110488, 4.752129 ) 0.53704683 WF centre and spread 3 ( -0.002543, 0.108594, 4.965058 ) 0.66102990 WF centre and spread 4 ( -0.238851, -0.002577, 5.269913 ) 0.66216843 Sum of centres and spreads ( -0.006014, 0.003045, 9.785386 ) 2.38101620 189 -0.256E-01 2.3810162016 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5051086 O_TOT= 2.3810162 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2560945E-01 O_TOT= -0.2560945E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 190 WF centre and spread 1 ( 0.189383, -0.006785, 5.253423 ) 0.70472536 WF centre and spread 2 ( -0.018596, -0.120834, 5.003469 ) 0.65411615 WF centre and spread 3 ( 0.023785, 0.086003, 4.724943 ) 0.50937555 WF centre and spread 4 ( -0.188749, 0.037234, -5.194811 ) 0.53800397 Sum of centres and spreads ( 0.005822, -0.004382, 9.787024 ) 2.40622103 190 0.252E-01 2.4062210268 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5303134 O_TOT= 2.4062210 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2520483E-01 O_TOT= 0.2520483E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 191 WF centre and spread 1 ( 0.231198, 0.007510, -5.201850 ) 0.52065968 WF centre and spread 2 ( 0.003986, -0.116277, 4.761047 ) 0.54229926 WF centre and spread 3 ( -0.002942, 0.114414, 4.956130 ) 0.65661765 WF centre and spread 4 ( -0.238229, -0.002714, 5.270162 ) 0.66277716 Sum of centres and spreads ( -0.005988, 0.002934, 9.785489 ) 2.38235375 191 -0.239E-01 2.3823537517 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5064462 O_TOT= 2.3823538 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2386728E-01 O_TOT= -0.2386728E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 192 WF centre and spread 1 ( 0.190397, -0.005941, 5.254004 ) 0.70409194 WF centre and spread 2 ( 0.020525, 0.083624, 4.720458 ) 0.49868173 WF centre and spread 3 ( -0.023457, -0.125466, 5.016146 ) 0.65184287 WF centre and spread 4 ( -0.181491, 0.043234, -5.202598 ) 0.55588120 Sum of centres and spreads ( 0.005975, -0.004548, 9.788010 ) 2.41049774 192 0.281E-01 2.4104977370 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5345902 O_TOT= 2.4104977 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2814399E-01 O_TOT= 0.2814399E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 193 WF centre and spread 1 ( 0.227749, 0.006905, -5.199681 ) 0.52004078 WF centre and spread 2 ( 0.006251, -0.100542, 4.739884 ) 0.53090109 WF centre and spread 3 ( -0.003325, 0.101427, 4.977322 ) 0.66549613 WF centre and spread 4 ( -0.236792, -0.004579, 5.267656 ) 0.66424691 Sum of centres and spreads ( -0.006117, 0.003211, 9.785182 ) 2.38068490 193 -0.298E-01 2.3806849017 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5047773 O_TOT= 2.3806849 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2981284E-01 O_TOT= -0.2981284E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 194 WF centre and spread 1 ( 0.190561, -0.007388, 5.253976 ) 0.70387674 WF centre and spread 2 ( -0.017507, -0.128018, 4.988231 ) 0.64834987 WF centre and spread 3 ( 0.025384, 0.098983, 4.738186 ) 0.51725446 WF centre and spread 4 ( -0.192729, 0.032159, -5.193124 ) 0.53666320 Sum of centres and spreads ( 0.005709, -0.004264, 9.787270 ) 2.40614428 194 0.255E-01 2.4061442759 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5302367 O_TOT= 2.4061443 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2545937E-01 O_TOT= 0.2545937E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 195 WF centre and spread 1 ( 0.229867, 0.006348, -5.200882 ) 0.52022323 WF centre and spread 2 ( 0.004345, -0.102123, 4.741249 ) 0.53113803 WF centre and spread 3 ( -0.001758, 0.100927, 4.975868 ) 0.66583402 WF centre and spread 4 ( -0.238531, -0.002016, 5.268972 ) 0.66257613 Sum of centres and spreads ( -0.006077, 0.003136, 9.785208 ) 2.37977141 195 -0.264E-01 2.3797714128 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5038638 O_TOT= 2.3797714 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2637286E-01 O_TOT= -0.2637286E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 196 WF centre and spread 1 ( 0.189485, -0.008125, 5.253130 ) 0.70446829 WF centre and spread 2 ( -0.019078, -0.127118, 4.989838 ) 0.64924307 WF centre and spread 3 ( 0.025830, 0.097859, 4.737137 ) 0.51644727 WF centre and spread 4 ( -0.190515, 0.033130, -5.192837 ) 0.53710469 Sum of centres and spreads ( 0.005721, -0.004253, 9.787267 ) 2.40726333 196 0.275E-01 2.4072633286 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5313557 O_TOT= 2.4072633 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2749192E-01 O_TOT= 0.2749192E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 197 WF centre and spread 1 ( 0.230994, 0.007466, -5.201705 ) 0.52105735 WF centre and spread 2 ( 0.004875, -0.103717, 4.742958 ) 0.53158270 WF centre and spread 3 ( -0.002063, 0.101657, 4.974241 ) 0.66548817 WF centre and spread 4 ( -0.239840, -0.002305, 5.269781 ) 0.66117982 Sum of centres and spreads ( -0.006034, 0.003101, 9.785275 ) 2.37930804 197 -0.280E-01 2.3793080388 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5034005 O_TOT= 2.3793080 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2795529E-01 O_TOT= -0.2795529E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 198 WF centre and spread 1 ( 0.188092, -0.007741, 5.252609 ) 0.70549808 WF centre and spread 2 ( -0.019003, -0.126480, 4.992451 ) 0.64981690 WF centre and spread 3 ( 0.025548, 0.095843, 4.734935 ) 0.51520594 WF centre and spread 4 ( -0.188898, 0.034080, -5.192759 ) 0.53731267 Sum of centres and spreads ( 0.005738, -0.004298, 9.787236 ) 2.40783359 198 0.285E-01 2.4078335877 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5319260 O_TOT= 2.4078336 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2852555E-01 O_TOT= 0.2852555E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 199 WF centre and spread 1 ( 0.231755, 0.007517, -5.202180 ) 0.52133003 WF centre and spread 2 ( 0.004792, -0.105982, 4.745863 ) 0.53326450 WF centre and spread 3 ( -0.002267, 0.104039, 4.971317 ) 0.66403923 WF centre and spread 4 ( -0.240280, -0.002481, 5.270321 ) 0.66068313 Sum of centres and spreads ( -0.006000, 0.003093, 9.785322 ) 2.37931689 199 -0.285E-01 2.3793168866 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5034093 O_TOT= 2.3793169 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.2851670E-01 O_TOT= -0.2851670E-01 <-- DLTA ------------------------------------------------------------------------------ Cycle: 200 WF centre and spread 1 ( 0.187730, -0.007343, 5.252525 ) 0.70579138 WF centre and spread 2 ( -0.018904, -0.124910, 4.996339 ) 0.65109554 WF centre and spread 3 ( 0.024850, 0.092612, 4.731444 ) 0.51324244 WF centre and spread 4 ( -0.187904, 0.035298, -5.193141 ) 0.53759415 Sum of centres and spreads ( 0.005772, -0.004343, 9.787166 ) 2.40772351 200 0.284E-01 2.4077235056 0.04 <-- CONV O_D= 0.0000000 O_OD= 0.5318159 O_TOT= 2.4077235 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2840662E-01 O_TOT= 0.2840662E-01 <-- DLTA ------------------------------------------------------------------------------ Writing checkpoint file h2o.chk... done Final State WF centre and spread 1 ( 0.187730, -0.007343, 5.252525 ) 0.70579138 WF centre and spread 2 ( -0.018904, -0.124910, 4.996339 ) 0.65109554 WF centre and spread 3 ( 0.024850, 0.092612, 4.731444 ) 0.51324244 WF centre and spread 4 ( -0.187904, 0.035298, -5.193141 ) 0.53759415 Sum of centres and spreads ( 0.005772, -0.004343, 9.787166 ) 2.40772351 Spreads (Ang^2) Omega I = 1.875907586 ================ Omega D = 0.000000000 Omega OD = 0.531815920 Final Spread (Ang^2) Omega Total = 2.407723506 ------------------------------------------------------------------------------ Time for wannierise 0.016 (sec) Writing checkpoint file h2o.chk... done Total Execution Time 0.040 (sec) *===========================================================================* | TIMING INFORMATION | *===========================================================================* | Tag Ncalls Time (s)| |---------------------------------------------------------------------------| |kmesh: get : 1 0.024| |overlap: read : 1 0.000| |wann: main_gamma : 1 0.016| *---------------------------------------------------------------------------* All done: wannier90 exiting -------------- next part -------------- Program PWSCF v.5.0 starts on 17Jul2012 at 14:48:31 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 1 processors Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... Reading input from standard input Presently no symmetry can be used with electric field Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 22365 8961 2233 2513893 635755 79501 bravais-lattice index = 0 lattice parameter (alat) = 20.0311 a.u. unit-cell volume = 8037.3745 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 70.0000 Ry charge density cutoff = 700.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA LYP B88 BLYP ( 1 3 1 3 0) EXX-fraction = 0.00 nstep = 500 celldm(1)= 0.000000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for H read from file: /home/pedro/Documentos/espresso-5.0/pseudo/H.blyp-van_ak.UPF MD5 check sum: 43b56d53567289e609a4f62df139f449 Pseudo is Ultrasoft, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 615 points, 1 beta functions with: l(1) = 0 Q(r) pseudized with 8 coefficients, rinner = 0.800 PseudoPot. # 2 for O read from file: /home/pedro/Documentos/espresso-5.0/pseudo/O.blyp-van_ak.UPF MD5 check sum: 183ffcd2817aedfb9c735dec17c858da Pseudo is Ultrasoft, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800 atomic species valence mass pseudopotential H 1.00 1.00790 H ( 1.00) O 6.00 15.99940 O ( 1.00) No symmetry found Cartesian axes site n. atom positions (alat units) 1 O tau( 1) = ( 0.0000000 0.0000000 0.4716981 ) 2 H tau( 2) = ( 0.0726415 0.0000000 0.5301887 ) 3 H tau( 3) = ( -0.0726415 0.0000000 0.5301887 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 2513893 G-vectors FFT dimensions: ( 180, 180, 180) Smooth grid: 635755 G-vectors FFT dimensions: ( 108, 108, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 4.85 Mb ( 79501, 4) NL pseudopotentials 12.13 Mb ( 79501, 10) Each V/rho on FFT grid 88.99 Mb (5832000) Each G-vector array 19.18 Mb (2513893) G-vector shells 0.05 Mb ( 5932) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 19.41 Mb ( 79501, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 10, 4) Arrays for rho mixing 711.91 Mb (5832000, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.000369 starting charge 7.99998, renormalised to 8.00000 negative rho (up, down): 0.369E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 8.8302 Ry au, 22.4441 Debye Dipole field 0.0138 Ry au Potential amp. -0.4978 Ry Total length 18.0280 bohr Starting wfc are 6 randomized atomic wfcs total cpu time spent up to now is 13.3 secs per-process dynamical memory: 812.9 Mb Self-consistent Calculation iteration # 1 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 0.151E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 2.8817 Ry au, 7.3245 Debye Dipole field 0.0045 Ry au Potential amp. -0.1624 Ry Total length 18.0280 bohr total cpu time spent up to now is 29.0 secs total energy = -34.02032412 Ry Harris-Foulkes estimate = -34.76199515 Ry estimated scf accuracy < 0.81390156 Ry iteration # 2 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 0.182E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 5.1065 Ry au, 12.9794 Debye Dipole field 0.0080 Ry au Potential amp. -0.2879 Ry Total length 18.0280 bohr total cpu time spent up to now is 45.3 secs total energy = -34.13061456 Ry Harris-Foulkes estimate = -34.65115679 Ry estimated scf accuracy < 1.21271236 Ry iteration # 3 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 0.310E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 3.9391 Ry au, 10.0122 Debye Dipole field 0.0062 Ry au Potential amp. -0.2221 Ry Total length 18.0280 bohr total cpu time spent up to now is 61.6 secs total energy = -34.38535910 Ry Harris-Foulkes estimate = -34.41312107 Ry estimated scf accuracy < 0.01708482 Ry iteration # 4 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-04, avg # of iterations = 2.0 negative rho (up, down): 0.274E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 4.2330 Ry au, 10.7593 Debye Dipole field 0.0066 Ry au Potential amp. -0.2386 Ry Total length 18.0280 bohr total cpu time spent up to now is 77.5 secs total energy = -34.38938150 Ry Harris-Foulkes estimate = -34.38670807 Ry estimated scf accuracy < 0.00311894 Ry iteration # 5 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-05, avg # of iterations = 2.0 negative rho (up, down): 0.280E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 4.2550 Ry au, 10.8152 Debye Dipole field 0.0067 Ry au Potential amp. -0.2399 Ry Total length 18.0280 bohr total cpu time spent up to now is 93.3 secs total energy = -34.38981876 Ry Harris-Foulkes estimate = -34.38959350 Ry estimated scf accuracy < 0.00006126 Ry iteration # 6 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.66E-07, avg # of iterations = 3.0 negative rho (up, down): 0.284E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 4.2431 Ry au, 10.7850 Debye Dipole field 0.0066 Ry au Potential amp. -0.2392 Ry Total length 18.0280 bohr total cpu time spent up to now is 109.7 secs total energy = -34.38980210 Ry Harris-Foulkes estimate = -34.39000240 Ry estimated scf accuracy < 0.00000833 Ry iteration # 7 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-07, avg # of iterations = 3.0 negative rho (up, down): 0.285E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 4.2458 Ry au, 10.7916 Debye Dipole field 0.0066 Ry au Potential amp. -0.2393 Ry Total length 18.0280 bohr total cpu time spent up to now is 124.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 79501 PWs) bands (ev): -25.6283 -13.3674 -9.7331 -8.0046 ! total energy = -34.38979397 Ry Harris-Foulkes estimate = -34.38976959 Ry estimated scf accuracy < 0.00000040 Ry The total energy is the sum of the following terms: one-electron contribution = -64.26685910 Ry hartree contribution = 33.74722051 Ry xc contribution = -8.39355219 Ry ewald contribution = 4.49521263 Ry electric field correction = 0.02818418 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): atom 1 type 2 force = -0.00000088 -0.00000049 -0.03309332 atom 2 type 1 force = -0.02183373 0.00000019 0.01654669 atom 3 type 1 force = 0.02183461 0.00000030 0.01654663 Total force = 0.050953 Total SCF correction = 0.000318 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 energy new = -34.3897939700 Ry new trust radius = 0.0330933244 bohr new conv_thr = 0.0000010000 Ry ATOMIC_POSITIONS (angstrom) O -0.000000467 -0.000000260 4.982487767 H 0.758446090 0.000000102 5.628756133 H -0.758445623 0.000000158 5.628756100 Writing output data file h2o.save Check: negative starting charge= -0.000369 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000371 negative rho (up, down): 0.297E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 3.7271 Ry au, 9.4735 Debye Dipole field 0.0058 Ry au Potential amp. -0.2101 Ry Total length 18.0280 bohr total cpu time spent up to now is 143.2 secs per-process dynamical memory: 778.3 Mb Self-consistent Calculation iteration # 1 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 negative rho (up, down): 0.280E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 3.8134 Ry au, 9.6926 Debye Dipole field 0.0060 Ry au Potential amp. -0.2150 Ry Total length 18.0280 bohr total cpu time spent up to now is 160.4 secs total energy = -34.39518764 Ry Harris-Foulkes estimate = -34.39424232 Ry estimated scf accuracy < 0.00076470 Ry iteration # 2 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.56E-06, avg # of iterations = 3.0 negative rho (up, down): 0.290E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 3.7454 Ry au, 9.5199 Debye Dipole field 0.0059 Ry au Potential amp. -0.2111 Ry Total length 18.0280 bohr total cpu time spent up to now is 176.6 secs total energy = -34.39527156 Ry Harris-Foulkes estimate = -34.39663002 Ry estimated scf accuracy < 0.00109184 Ry iteration # 3 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.56E-06, avg # of iterations = 3.0 negative rho (up, down): 0.287E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 3.7508 Ry au, 9.5336 Debye Dipole field 0.0059 Ry au Potential amp. -0.2114 Ry Total length 18.0280 bohr total cpu time spent up to now is 192.7 secs total energy = -34.39551692 Ry Harris-Foulkes estimate = -34.39542025 Ry estimated scf accuracy < 0.00000442 Ry iteration # 4 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.53E-08, avg # of iterations = 2.0 negative rho (up, down): 0.287E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 3.7530 Ry au, 9.5391 Debye Dipole field 0.0059 Ry au Potential amp. -0.2116 Ry Total length 18.0280 bohr total cpu time spent up to now is 207.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 79501 PWs) bands (ev): -25.5132 -13.0497 -9.8048 -7.9061 ! total energy = -34.39552198 Ry Harris-Foulkes estimate = -34.39549209 Ry estimated scf accuracy < 0.00000024 Ry The total energy is the sum of the following terms: one-electron contribution = -64.08455157 Ry hartree contribution = 33.63806500 Ry xc contribution = -8.37559821 Ry ewald contribution = 4.40454117 Ry electric field correction = 0.02202164 Ry convergence has been achieved in 4 iterations Forces acting on atoms (Ry/au): atom 1 type 2 force = 0.00000161 0.00000027 0.00698959 atom 2 type 1 force = -0.02147803 -0.00000013 -0.00349534 atom 3 type 1 force = 0.02147642 -0.00000014 -0.00349424 Total force = 0.031557 Total SCF correction = 0.000233 number of scf cycles = 2 number of bfgs steps = 1 energy old = -34.3897939700 Ry energy new = -34.3955219761 Ry CASE: energy _new < energy _old new trust radius = 0.0402214676 bohr new conv_thr = 0.0000005728 Ry ATOMIC_POSITIONS (angstrom) O 0.000000374 -0.000000217 4.977537932 H 0.737306143 0.000000069 5.631230683 H -0.737306517 0.000000149 5.631231385 Writing output data file h2o.save Check: negative starting charge= -0.000371 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000371 negative rho (up, down): 0.298E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 3.6111 Ry au, 9.1784 Debye Dipole field 0.0056 Ry au Potential amp. -0.2036 Ry Total length 18.0280 bohr total cpu time spent up to now is 226.1 secs per-process dynamical memory: 778.3 Mb Self-consistent Calculation iteration # 1 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 negative rho (up, down): 0.286E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 3.5553 Ry au, 9.0366 Debye Dipole field 0.0056 Ry au Potential amp. -0.2004 Ry Total length 18.0280 bohr total cpu time spent up to now is 242.9 secs total energy = -34.39731442 Ry Harris-Foulkes estimate = -34.39781705 Ry estimated scf accuracy < 0.00015211 Ry iteration # 2 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-06, avg # of iterations = 3.0 negative rho (up, down): 0.283E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 3.5780 Ry au, 9.0945 Debye Dipole field 0.0056 Ry au Potential amp. -0.2017 Ry Total length 18.0280 bohr total cpu time spent up to now is 259.0 secs total energy = -34.39736458 Ry Harris-Foulkes estimate = -34.39712242 Ry estimated scf accuracy < 0.00009364 Ry iteration # 3 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-06, avg # of iterations = 2.0 negative rho (up, down): 0.282E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 3.5708 Ry au, 9.0761 Debye Dipole field 0.0056 Ry au Potential amp. -0.2013 Ry Total length 18.0280 bohr total cpu time spent up to now is 275.1 secs total energy = -34.39740813 Ry Harris-Foulkes estimate = -34.39747192 Ry estimated scf accuracy < 0.00000791 Ry iteration # 4 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.88E-08, avg # of iterations = 2.0 negative rho (up, down): 0.282E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 3.5694 Ry au, 9.0725 Debye Dipole field 0.0056 Ry au Potential amp. -0.2012 Ry Total length 18.0280 bohr total cpu time spent up to now is 290.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 79501 PWs) bands (ev): -25.6520 -13.0047 -9.9158 -7.9089 ! total energy = -34.39740769 Ry Harris-Foulkes estimate = -34.39742529 Ry estimated scf accuracy < 0.00000012 Ry The total energy is the sum of the following terms: one-electron contribution = -64.34001986 Ry hartree contribution = 33.74882968 Ry xc contribution = -8.39332077 Ry ewald contribution = 4.56718349 Ry electric field correction = 0.01991977 Ry convergence has been achieved in 4 iterations Forces acting on atoms (Ry/au): atom 1 type 2 force = -0.00000190 -0.00000009 -0.00344531 atom 2 type 1 force = 0.00148382 0.00000005 0.00172340 atom 3 type 1 force = -0.00148193 0.00000004 0.00172191 Total force = 0.004712 Total SCF correction = 0.000775 SCF correction compared to forces is large: reduce conv_thr to get better values number of scf cycles = 3 number of bfgs steps = 2 energy old = -34.3955219761 Ry energy new = -34.3974076900 Ry CASE: energy _new < energy _old new trust radius = 0.0017593316 bohr new conv_thr = 0.0000001813 Ry ATOMIC_POSITIONS (angstrom) O -0.000000523 -0.000000245 4.976606934 H 0.737797479 0.000000087 5.631696544 H -0.737796956 0.000000157 5.631696522 Writing output data file h2o.save Check: negative starting charge= -0.000371 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000371 negative rho (up, down): 0.282E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 3.5429 Ry au, 9.0052 Debye Dipole field 0.0055 Ry au Potential amp. -0.1997 Ry Total length 18.0280 bohr total cpu time spent up to now is 308.8 secs per-process dynamical memory: 778.3 Mb Self-consistent Calculation iteration # 1 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 negative rho (up, down): 0.282E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 3.5554 Ry au, 9.0370 Debye Dipole field 0.0056 Ry au Potential amp. -0.2004 Ry Total length 18.0280 bohr total cpu time spent up to now is 325.4 secs total energy = -34.39760615 Ry Harris-Foulkes estimate = -34.39747335 Ry estimated scf accuracy < 0.00000850 Ry iteration # 2 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-07, avg # of iterations = 3.0 negative rho (up, down): 0.283E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 3.5483 Ry au, 9.0188 Debye Dipole field 0.0055 Ry au Potential amp. -0.2000 Ry Total length 18.0280 bohr total cpu time spent up to now is 342.1 secs total energy = -34.39760419 Ry Harris-Foulkes estimate = -34.39769221 Ry estimated scf accuracy < 0.00001073 Ry iteration # 3 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-07, avg # of iterations = 3.0 negative rho (up, down): 0.283E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 3.5500 Ry au, 9.0231 Debye Dipole field 0.0056 Ry au Potential amp. -0.2001 Ry Total length 18.0280 bohr total cpu time spent up to now is 357.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 79501 PWs) bands (ev): -25.6341 -12.9845 -9.9130 -7.9010 ! total energy = -34.39760639 Ry Harris-Foulkes estimate = -34.39758740 Ry estimated scf accuracy < 0.00000007 Ry The total energy is the sum of the following terms: one-electron contribution = -64.30792023 Ry hartree contribution = 33.73117525 Ry xc contribution = -8.39042919 Ry ewald contribution = 4.54986409 Ry electric field correction = 0.01970368 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Ry/au): atom 1 type 2 force = 0.00000166 -0.00000012 0.00010971 atom 2 type 1 force = 0.00007821 0.00000007 -0.00005554 atom 3 type 1 force = -0.00007987 0.00000005 -0.00005417 Total force = 0.000175 Total SCF correction = 0.000141 SCF correction compared to forces is large: reduce conv_thr to get better values number of scf cycles = 4 number of bfgs steps = 3 energy old = -34.3974076900 Ry energy new = -34.3976063947 Ry CASE: energy _new < energy _old new trust radius = 0.0002382726 bohr new conv_thr = 0.0000000100 Ry ATOMIC_POSITIONS (angstrom) O 0.000000342 -0.000000306 4.976684144 H 0.737916760 0.000000123 5.631657584 H -0.737917102 0.000000183 5.631658271 Writing output data file h2o.save Check: negative starting charge= -0.000371 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000371 negative rho (up, down): 0.282E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 3.5522 Ry au, 9.0287 Debye Dipole field 0.0056 Ry au Potential amp. -0.2002 Ry Total length 18.0280 bohr total cpu time spent up to now is 376.3 secs per-process dynamical memory: 778.3 Mb Self-consistent Calculation iteration # 1 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.27E-09, avg # of iterations = 1.0 negative rho (up, down): 0.283E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 3.5499 Ry au, 9.0228 Debye Dipole field 0.0056 Ry au Potential amp. -0.2001 Ry Total length 18.0280 bohr total cpu time spent up to now is 398.3 secs total energy = -34.39759069 Ry Harris-Foulkes estimate = -34.39761662 Ry estimated scf accuracy < 0.00000030 Ry iteration # 2 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-09, avg # of iterations = 3.0 negative rho (up, down): 0.283E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 3.5513 Ry au, 9.0264 Debye Dipole field 0.0056 Ry au Potential amp. -0.2002 Ry Total length 18.0280 bohr total cpu time spent up to now is 414.6 secs total energy = -34.39759119 Ry Harris-Foulkes estimate = -34.39757528 Ry estimated scf accuracy < 0.00000046 Ry iteration # 3 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-09, avg # of iterations = 3.0 negative rho (up, down): 0.283E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 3.5512 Ry au, 9.0262 Debye Dipole field 0.0056 Ry au Potential amp. -0.2002 Ry Total length 18.0280 bohr total cpu time spent up to now is 429.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 79501 PWs) bands (ev): -25.6351 -12.9868 -9.9132 -7.9024 ! total energy = -34.39759143 Ry Harris-Foulkes estimate = -34.39759225 Ry estimated scf accuracy < 2.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -64.30859792 Ry hartree contribution = 33.73235176 Ry xc contribution = -8.39064717 Ry ewald contribution = 4.54958483 Ry electric field correction = 0.01971706 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Ry/au): atom 1 type 2 force = -0.00000157 -0.00000013 -0.00004580 atom 2 type 1 force = -0.00004647 0.00000008 0.00002360 atom 3 type 1 force = 0.00004805 0.00000005 0.00002220 Total force = 0.000087 Total SCF correction = 0.000009 SCF correction compared to forces is large: reduce conv_thr to get better values bfgs converged in 5 scf cycles and 4 bfgs steps (criteria: energy < 0.10E-03, force < 0.19E-03) End of BFGS Geometry Optimization Final energy = -34.3975914347 Ry Begin final coordinates ATOMIC_POSITIONS (angstrom) O 0.000000342 -0.000000306 4.976684144 H 0.737916760 0.000000123 5.631657584 H -0.737917102 0.000000183 5.631658271 End final coordinates Writing output data file h2o.save init_run : 11.78s CPU 13.17s WALL ( 1 calls) electrons : 313.17s CPU 342.00s WALL ( 5 calls) update_pot : 27.69s CPU 29.72s WALL ( 4 calls) forces : 32.67s CPU 34.11s WALL ( 5 calls) Called by init_run: wfcinit : 0.62s CPU 0.63s WALL ( 1 calls) potinit : 5.63s CPU 6.28s WALL ( 1 calls) Called by electrons: c_bands : 29.42s CPU 29.83s WALL ( 22 calls) sum_band : 92.45s CPU 97.53s WALL ( 22 calls) v_of_rho : 124.17s CPU 134.56s WALL ( 26 calls) newd : 70.88s CPU 85.98s WALL ( 26 calls) mix_rho : 20.75s CPU 21.73s WALL ( 22 calls) Called by c_bands: init_us_2 : 1.23s CPU 1.23s WALL ( 45 calls) cegterg : 28.34s CPU 28.72s WALL ( 22 calls) Called by *egterg: h_psi : 25.53s CPU 25.64s WALL ( 83 calls) s_psi : 0.66s CPU 0.65s WALL ( 83 calls) g_psi : 0.21s CPU 0.22s WALL ( 60 calls) cdiaghg : 0.00s CPU 0.01s WALL ( 77 calls) Called by h_psi: add_vuspsi : 0.64s CPU 0.65s WALL ( 83 calls) General routines calbec : 0.88s CPU 0.88s WALL ( 110 calls) fft : 116.72s CPU 124.71s WALL ( 414 calls) ffts : 2.74s CPU 2.77s WALL ( 48 calls) fftw : 21.93s CPU 21.97s WALL ( 694 calls) interpolate : 17.69s CPU 20.00s WALL ( 48 calls) davcio : 0.03s CPU 0.03s WALL ( 21 calls) Parallel routines fft_scatter : 12.92s CPU 15.68s WALL ( 1156 calls) EXX routines PWSCF : 6m40.30s CPU 7m16.89s WALL This run was terminated on: 14:55:48 17Jul2012 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= From giovanni.pizzi at epfl.ch Tue Jul 17 20:37:54 2012 From: giovanni.pizzi at epfl.ch (Giovanni Pizzi) Date: Tue, 17 Jul 2012 20:37:54 +0200 Subject: [Wannier] different dipole moments due to molecule translation In-Reply-To: <5005A9CE.60803@ifi.unicamp.br> References: <4FEE18C6.5090906@ifi.unicamp.br> <4FF1EB79.8080507@ifi.unicamp.br> <4FF54A56.2080906@epfl.ch> <5005A9CE.60803@ifi.unicamp.br> Message-ID: <5005B102.2080504@epfl.ch> Dear Pedro, in a solid, the polarization is defined modulo a lattice translation (times e/cell_volume). See for instance http://www.physics.rutgers.edu/~dhv/pubs/local_preprint/dv_fchap.pdf You can understand this also by noticing that a complete basis set is given by each WF translated by a generic real-space vector R; the minimization routine in the code can pick up any of these. In your case of a single molecule and not of a solid, you should try to translate all Wannier centres back inside the unit cell to have a meaningful result (you may also try the translate_home_cell input flag that should do this automatically). At this point you should get the same result. If you still get slightly different results: it seems to me that the two relaxations that you have done provide different atomic positions for the H20 molecule (apart for the global shift). Try to simply do the h20.relax step once; then simply rigidly translate the molecule to the cell centre, and perform a scf+nscf+wannier calculation to check your results. Best, Giovanni Pizzi On 07/17/2012 08:07 PM, Pedro Augusto F. P. Moreira wrote: > Dear all. > > I am trying to calculate electric dipole moments of an isolated water > molecule through Wannier functions (Wannier90 and QE). Basically, I > want to reproduce the results on Silvestrelli & Parrinello, 1999 - J > Chem Phys. Their computations were performed at the Gamma point only > of the Brillouin zone, with a plane-wave cutoff of 70 Ry and a BLYP > density functional. The monomer was optimized in a cubic supercell of > side 10.6 ?. They found a dipole moment of 1.87 D. > > I used the same description in two simulations. However, in one of > them, the water molecule were translated by 5.0 ? at z-direction in > the beginning of the computations. That is the only difference between > the simulations. I provide the inputs and the main results attached to > the e-mail. My WF calculations followed steps below: > > 1) pw.x < h2o.relax > relax.out > 2) pw.x < h2o.nscf > nscf.out > 3) wannier90.x -pp h2o > 4) pw2wannier90.x < h2o.pw2wan > pw2wan.out > 5) wannier90.x h2o > > In the centered-molecule simulation, I found 1.8559 D, which I can > say this value agrees with the paper one. While, in the > translated-molecule simulation, I found 103.4 D. > The difference is enormous for two very similar simulations. I cannot > explain so great difference due to a translation that is lesser than > the supercell side. > > I would be pleased if someone could confirm my results. The attached > files with the characters '_tr' are of the translated-molecule > simulation. > > Cheers, > > Pedro Moreira > > -------------------------------- > IFGW - Unicamp - Brazil > > > > > > > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://www.democritos.it/mailman/listinfo/wannier -- Giovanni Pizzi Post-doctoral Research Scientist EPFL STI IMX THEOS MXC 319 (B?timent MXC) Station 12 CH-1015 Lausanne (Switzerland) Phone: +41 21 69 31159 -------------- next part -------------- An HTML attachment was scrubbed... URL: