[DFTB-Plus-User] point charges

Jan M. Knaup Jan.Knaup at bccms.uni-bremen.de
Thu May 30 15:48:30 CEST 2013


Dear Mahesh,

you need to understand how the periodic boundary conditions of your model
create periodic images of atoms and point charges. You should also be aware
the default units in the dftb+ input and how you can specify different
units.

The first implication of the periodic boundary conditions is, that you
cannot really add a single dipole by adding two point charges to your
system. The periodic images of the point charges imply that you create an
infinite grid of parallel dipoles in the directions perpendicular to the
axis between your pint charges, and an infinite line of reverse dipoles
(with different dipole moment becauseif the different point charge
separation) along the dipole direction. The results of this will probably
deviate from what you expect.

Your atom z-coordinates range from about -22 AA to +21 AA, which is
equivalent to having atoms from 0-21 AA and from 29-51.31895 AA with a
fairly narrow vacuum layer of ~8 AA in between.

The default length unit in dftb+ in Bohr radii. Translated to Angstrom you
place your point charges +13.7 AA and +14.2 AA along the z-axis, which
means that you point charges lie in the middle of you atom layer. Placing
point charges that close to atoms is quite unphysical and will naturally
lead to convergence problems. If you invert the sign of the z-coordinate of
one of your point charges, you still end up in the middle of the atom
layer, so you will still have non-convergence.

There is no substitue for familiarizing yourself with the tools you use und
carefully checking your inputs, preferably using a visualizer, before
starting calculations.

Best wishes,

Jan Knaup


Jan M. Knaup                      | Fon +49-(0)421-218-62351
Dipl. Phys. Dr. rer. nat.         | Fax +49-(0)421-218-62770
Universität Bremen - BCCMS        |
Am Fallturm 1                     | Jan.Knaup at bccms.uni-bremen.de
28359 Bremen                      | JanKnaup at gmail.com
Germany                           | www.bccms.uni-bremen.de


2013/5/30 Bhatt, Mahesh <M.D.Bhatt at warwick.ac.uk>

> Dear S. Nenon,
> Thank you for your suggestion, but it is still SCC not converged for even
> small dipole 0.1, -0.1. What should I do for this SCC unconvergence?
> Sincerely
> Mahesh
> ________________________________________
> From: dftb-plus-user-bounces at dftb-plus.info [
> dftb-plus-user-bounces at dftb-plus.info] on behalf of sn [sebnenon at yahoo.fr]
> Sent: Wednesday, May 29, 2013 1:35 PM
> To: User list for DFTB+ related questions
> Subject: Re: [DFTB-Plus-User] point charges
>
> Dear Mahesh,
>
> I think that the z coordinates of your point charges are erroneous, as
> they are both around +26 AA. Maybe you forgot a minus sign, so that you
> have a charge over your system, and the other under the system.
>
> I hope it helped
>
> Best regards
>
> S. Nénon
>
> Le 29 May 2013 à 15:20, "Bhatt, Mahesh" <M.D.Bhatt at warwick.ac.uk> a écrit
> :
>
> > Hi Dr. Blint,
> >
> > My input files for first optimization and then calculating PDOS are as
> follows:
> >
> > Optimization input file:
> >
> > Geometry = GenFormat {
> >  216 S
> >   C H
> > 1     1       1.97E+00        3.439487634     -17.9310629
> > 2     1       1.72E+00        2.822787521     -16.67654281
> > 3     1       1.07E+00        1.568410645     -16.6406023
> > 4     1       6.91E-01        0.947655473     -17.8606477
> > 5     1       2.10E+00        3.444471155     -15.45528162
> > 6     1       8.22E-01        0.951255764     -15.38513182
> > 7     1       1.84E+00        2.83000703      -14.25967621
> > 8     1       1.20E+00        1.570703411     -14.22378182
> > 9     1       2.24E+00        3.439487634     -12.98830639
> > 10    1       1.99E+00        2.822787521     -11.73378629
> > 11    1       1.34E+00        1.568410646     -11.69784578
> > 12    1       9.58E-01        0.947655473     -12.91789118
> > 13    1       2.37E+00        3.444471155     -10.5125251
> > 14    1       1.09E+00        0.951255765     -10.44237531
> > 15    1       2.11E+00        2.83000703      -9.316919693
> > 16    1       1.47E+00        1.570703411     -9.281025301
> > 17    1       1.83E+00        3.437744265     -20.42711355
> > 18    1       1.58E+00        2.819262932     -19.20250037
> > 19    1       9.39E-01        1.575554451     -19.1669759
> > 20    1       5.56E-01        0.953018058     -20.35801455
> > 21    1       8.10E-01        1.572408927     -21.58253141
> > 22    1       1.45E+00        2.815207872     -21.6181522
> > 23    1       -3.07E+00       0.488154296     -17.86217475
> > 24    1       -2.69E+00       -0.133093496    -16.64183935
> > 25    1       -2.05E+00       -1.39201805     -16.67530115
> > 26    1       -1.81E+00       -2.012773222    -17.92962962
> > 27    1       -2.94E+00       0.484951995     -15.38634428
> > 28    1       -1.68E+00       -2.012811074    -15.45401538
> > 29    1       -2.57E+00       -0.134969345    -14.2248252
> > 30    1       -1.93E+00       -1.396092035    -14.25852986
> > 31    1       -2.80E+00       0.488154296     -12.91941823
> > 32    1       -2.42E+00       -0.133093496    -11.69908283
> > 33    1       -1.79E+00       -1.392018051    -11.73254463
> > 34    1       -1.54E+00       -2.012773223    -12.9868731
> > 35    1       -2.68E+00       0.484951995     -10.44358777
> > 36    1       -1.41E+00       -2.012811075    -10.51125886
> > 37    1       -2.30E+00       -0.134969345    -9.282068677
> > 38    1       -1.66E+00       -1.396092036    -9.315773343
> > 39    1       -3.21E+00       0.482772785     -20.35842215
> > 40    1       -2.83E+00       -0.140256227    -19.16809203
> > 41    1       -2.20E+00       -1.386693316    -19.20133045
> > 42    1       -1.94E+00       -2.009229708    -20.42675054
> > 43    1       -2.32E+00       -1.387110232    -21.61698433
> > 44    1       -2.95E+00       -0.139763608    -21.58384224
> > 45    1       4.28E+00        4.203007634     -2.491412904
> > 46    1       4.03E+00        3.586307521     -1.236892805
> > 47    1       3.38E+00        2.331930645     -1.200952297
> > 48    1       3.00E+00        1.711175473     -2.420997696
> > 49    1       4.41E+00        4.207991155     -0.015631623
> > 50    1       3.13E+00        1.714775764     0.054518175
> > 51    1       4.15E+00        3.59352703      1.179973788
> > 52    1       3.51E+00        2.334223411     1.215868181
> > 53    1       4.55E+00        4.203007634     2.451343615
> > 54    1       4.30E+00        3.586307521     3.705863713
> > 55    1       3.65E+00        2.331930646     3.741804221
> > 56    1       3.27E+00        1.711175473     2.521758822
> > 57    1       4.68E+00        4.207991155     4.927124895
> > 58    1       3.40E+00        1.714775765     4.997274694
> > 59    1       4.42E+00        3.59352703      6.122730307
> > 60    1       3.78E+00        2.334223411     6.158624699
> > 61    1       4.14E+00        4.201264265     -4.987463554
> > 62    1       3.89E+00        3.582782932     -3.762850369
> > 63    1       3.25E+00        2.339074451     -3.7273259
> > 64    1       2.86E+00        1.716538058     -4.918364549
> > 65    1       3.12E+00        2.335928927     -6.142881408
> > 66    1       3.76E+00        3.578727872     -6.178502203
> > 67    1       -7.61E-01       1.251674296     -2.42252475
> > 68    1       -3.82E-01       0.630426504     -1.202189349
> > 69    1       2.54E-01        -0.62849805     -1.235651152
> > 70    1       5.03E-01        -1.249253222    -2.489979622
> > 71    1       -6.35E-01       1.248471995     0.053305717
> > 72    1       6.33E-01        -1.249291074    -0.014365377
> > 73    1       -2.62E-01       0.628550655     1.214824805
> > 74    1       3.79E-01        -0.632572035    1.181120139
> > 75    1       -4.93E-01       1.251674296     2.520231768
> > 76    1       -1.15E-01       0.630426504     3.74056717
> > 77    1       5.22E-01        -0.628498051    3.707105366
> > 78    1       7.71E-01        -1.249253223    2.452776896
> > 79    1       -3.67E-01       1.248471995     4.996062235
> > 80    1       9.01E-01        -1.249291075    4.928391141
> > 81    1       5.91E-03        0.628550655     6.157581323
> > 82    1       6.47E-01        -0.632572036    6.123876657
> > 83    1       -8.97E-01       1.246292785     -4.918772147
> > 84    1       -5.20E-01       0.623263773     -3.728442032
> > 85    1       1.12E-01        -0.623173316    -3.761680449
> > 86    1       3.64E-01        -1.245709708    -4.987100542
> > 87    1       -1.51E-02       -0.623590232    -6.17733433
> > 88    1       -6.46E-01       0.623756393     -6.14419224
> > 89    1       6.59E+00        4.966527634     12.9482371
> > 90    1       6.34E+00        4.349827521     14.20275719
> > 91    1       5.69E+00        3.095450645     14.2386977
> > 92    1       5.31E+00        2.474695473     13.0186523
> > 93    1       6.72E+00        4.971511155     15.42401838
> > 94    1       5.44E+00        2.478295764     15.49416818
> > 95    1       6.46E+00        4.35704703      16.61962379
> > 96    1       5.82E+00        3.097743411     16.65551818
> > 97    1       6.86E+00        4.966527634     17.89099361
> > 98    1       6.61E+00        4.349827521     19.14551371
> > 99    1       5.96E+00        3.095450646     19.18145422
> > 100   1       5.58E+00        2.474695473     17.96140882
> > 101   1       6.98E+00        4.971511155     20.3667749
> > 102   1       5.71E+00        2.478295765     20.43692469
> > 103   1       6.73E+00        4.35704703      21.56238031
> > 104   1       6.08E+00        3.097743411     21.5982747
> > 105   1       6.45E+00        4.964784265     10.45218645
> > 106   1       6.19E+00        4.346302932     11.67679963
> > 107   1       5.56E+00        3.102594451     11.7123241
> > 108   1       5.17E+00        2.480058058     10.52128545
> > 109   1       5.43E+00        3.099448927     9.296768592
> > 110   1       6.07E+00        4.342247872     9.261147797
> > 111   1       1.55E+00        2.015194296     13.01712525
> > 112   1       1.93E+00        1.393946504     14.23746065
> > 113   1       2.56E+00        0.13502195      14.20399885
> > 114   1       2.81E+00        -0.485733222    12.94967038
> > 115   1       1.67E+00        2.011991995     15.49295572
> > 116   1       2.94E+00        -0.485771074    15.42528462
> > 117   1       2.05E+00        1.392070655     16.6544748
> > 118   1       2.69E+00        0.130947965     16.62077014
> > 119   1       1.82E+00        2.015194296     17.95988177
> > 120   1       2.19E+00        1.393946504     19.18021717
> > 121   1       2.83E+00        0.13502195      19.14675537
> > 122   1       3.08E+00        -0.485733223    17.8924269
> > 123   1       1.94E+00        2.011991995     20.43571224
> > 124   1       3.21E+00        -0.485771075    20.36804114
> > 125   1       2.31E+00        1.392070655     21.59723132
> > 126   1       2.96E+00        0.130947964     21.56352666
> > 127   1       1.41E+00        2.009812785     10.52087785
> > 128   1       1.79E+00        1.386783773     11.71120797
> > 129   1       2.42E+00        0.140346684     11.67796955
> > 130   1       2.67E+00        -0.482189708    10.45254946
> > 131   1       2.29E+00        0.139929768     9.26231567
> > 132   1       1.66E+00        1.387276393     9.29545776
> > 133   2       2.48E+00        4.413322358     -17.95026969
> > 134   2       1.92E-01        -0.026652945    -17.82463487
> > 135   2       2.60E+00        4.418779573     -15.49329152
> > 136   2       3.23E-01        -0.023052654    -15.36709266
> > 137   2       2.74E+00        4.413322359     -13.00751317
> > 138   2       4.60E-01        -0.026652945    -12.88187835
> > 139   2       2.87E+00        4.418779573     -10.55053501
> > 140   2       5.90E-01        -0.023052653    -10.42433614
> > 141   2       1.27E+00        1.099608571     -8.312174009
> > 142   2       2.40E+00        3.305630624     -8.374211087
> > 143   2       2.34E+00        4.418268027     -20.45443262
> > 144   2       5.16E-02        -0.027505704    -20.33069548
> > 145   2       5.06E-01        1.083937729     -22.52246312
> > 146   2       1.65E+00        3.303679071     -22.58542553
> > 147   2       -3.56E+00       1.466536699     -17.82747301
> > 148   2       -1.31E+00       -2.988900712    -17.94747614
> > 149   2       -3.44E+00       1.461079485     -15.37049484
> > 150   2       -1.18E+00       -2.988938564    -15.48983555
> > 151   2       -3.29E+00       1.466536699     -12.88471649
> > 152   2       -1.04E+00       -2.988900712    -13.00471962
> > 153   2       -3.17E+00       1.461079484     -10.42773832
> > 154   2       -9.13E-01       -2.988938564    -10.54707903
> > 155   2       -1.37E+00       -1.870825019    -8.373040143
> > 156   2       -2.50E+00       0.337016105     -8.313192792
> > 157   2       -3.70E+00       1.46693469      -20.33148838
> > 158   2       -1.45E+00       -2.993391613    -20.45368431
> > 159   2       -2.13E+00       -1.878310037    -22.58396868
> > 160   2       -3.25E+00       0.351436198     -22.52406293
> > 161   2       4.78E+00        5.176842358     -2.51061969
> > 162   2       2.50E+00        0.736867055     -2.384984869
> > 163   2       4.91E+00        5.182299573     -0.053641524
> > 164   2       2.63E+00        0.740467346     0.072557343
> > 165   2       5.05E+00        5.176842359     2.432136828
> > 166   2       2.77E+00        0.736867055     2.557771649
> > 167   2       5.17E+00        5.182299573     4.889114994
> > 168   2       2.90E+00        0.740467347     5.015313861
> > 169   2       3.58E+00        1.863128571     7.127475991
> > 170   2       4.71E+00        4.069150624     7.065438913
> > 171   2       4.65E+00        5.181788027     -5.014782624
> > 172   2       2.36E+00        0.736014296     -4.891045479
> > 173   2       2.81E+00        1.847457729     -7.08281312
> > 174   2       3.96E+00        4.067199071     -7.145775532
> > 175   2       -1.25E+00       2.230056699     -2.387823008
> > 176   2       9.99E-01        -2.225380712    -2.507826137
> > 177   2       -1.13E+00       2.224599485     0.069155158
> > 178   2       1.13E+00        -2.225418564    -0.050185552
> > 179   2       -9.86E-01       2.230056699     2.55493351
> > 180   2       1.27E+00        -2.225380712    2.434930382
> > 181   2       -8.63E-01       2.224599484     5.011911677
> > 182   2       1.40E+00        -2.225418564    4.892570966
> > 183   2       9.36E-01        -1.107305019    7.066609857
> > 184   2       -1.87E-01       1.100536105     7.126457208
> > 185   2       -1.39E+00       2.23045469      -4.891838382
> > 186   2       8.61E-01        -2.229871613    -5.014034307
> > 187   2       1.80E-01        -1.114790037    -7.14431868
> > 188   2       -9.44E-01       1.114956198     -7.08441293
> > 189   2       7.09E+00        5.940362358     12.92903031
> > 190   2       4.81E+00        1.500387055     13.05466513
> > 191   2       7.22E+00        5.945819573     15.38600848
> > 192   2       4.94E+00        1.503987346     15.51220734
> > 193   2       7.36E+00        5.940362359     17.87178683
> > 194   2       5.08E+00        1.500387055     17.99742165
> > 195   2       7.48E+00        5.945819573     20.32876499
> > 196   2       5.21E+00        1.503987347     20.45496386
> > 197   2       5.89E+00        2.626648571     22.56712599
> > 198   2       7.02E+00        4.832670624     22.50508891
> > 199   2       6.95E+00        5.945308027     10.42486738
> > 200   2       4.67E+00        1.499534296     10.54860452
> > 201   2       5.12E+00        2.610977729     8.35683688
> > 202   2       6.27E+00        4.830719071     8.293874468
> > 203   2       1.06E+00        2.993576699     13.05182699
> > 204   2       3.31E+00        -1.461860712    12.93182386
> > 205   2       1.18E+00        2.988119485     15.50880516
> > 206   2       3.44E+00        -1.461898564    15.38946445
> > 207   2       1.32E+00        2.993576699     17.99458351
> > 208   2       3.58E+00        -1.461860712    17.87458038
> > 209   2       1.45E+00        2.988119484     20.45156168
> > 210   2       3.70E+00        -1.461898564    20.33222097
> > 211   2       3.24E+00        -0.343785019    22.50625986
> > 212   2       2.12E+00        1.864056105     22.56610721
> > 213   2       9.14E-01        2.99397469      10.54781162
> > 214   2       3.17E+00        -1.466351613    10.42561569
> > 215   2       2.49E+00        -0.351270037    8.29533132
> > 216   2       1.36E+00        1.878476198     8.35523707
> > 0.000000000    0.0000000000000   0.00000000000000
> >   7.54000000000000       0.000000000000000E+000  0.000000000000000E+000
> >  0.000000000000000E+000   5.92000000000000       0.000000000000000E+000
> >   6.92679000000000        2.29056000000000        51.3189500000000
> > }
> >
> > Driver = ConjugateGradient {
> >  MovedAtoms = 1:-1
> >  MaxForceComponent = 1E-2
> >  MaxSteps = 1000
> >  OutputPrefix = "geom.out"
> > }
> >
> > Hamiltonian = DFTB {
> >  SCC = Yes
> >  SCCTolerance = 1e-6
> >  SlaterKosterFiles {
> >    C-C = "C-C.skf"
> >    H-H = "H-H.skf"
> >    C-H = "C-H.skf"
> >    H-C = "H-C.skf"
> >  }
> >  MaxAngularMomentum {
> >    C = "p
> >    H = "s"
> >  }
> >
> > ElectricField = {
> > PointCharges = {
> > CoordsAndCharges = {
> > 4.0     4.0     25.9      0.2
> > 4.0     4.0     26.9     -0.2
> > }
> > }
> > }
> >
> >  Filling = Fermi {
> >    Temperature [Kelvin] = 0.0
> >  }
> >
> > KPointsAndWeights = {
> >        0.0 0.0 0.0 1.0
> >    }
> > }
> >
> > Options {
> > MinimiseMemoryUsage = Yes
> > WriteDetailedXML = Yes
> > WriteEigenvectors = Yes
> > }
> >
> > ParserOptions {
> >  ParserVersion = 4
> > }
> >
> >
> > PDOS calculations input file:
> >
> > Geometry = GenFormat {
> > <<<"geom.out.gen"
> > }
> >
> > Hamiltonian = DFTB {
> >  SCC = Yes
> >  SlaterKosterFiles {
> >    C-C = "C-C.skf"
> >    H-H = "H-H.skf"
> >    C-H = "C-H.skf"
> >    H-C = "H-C.skf"
> >  }
> >  MaxAngularMomentum {
> >    C = "p
> >    H = "s"
> >  }
> >
> > ElectricField = {
> > PointCharges = {
> > CoordsAndCharges = {
> > 4.0     4.0     25.9      0.2
> > 4.0     4.0     26.9     -0.2
> > }
> > }
> > }
> >
> >  Filling = Fermi {
> >    Temperature [Kelvin] = 0.0
> >  }
> >
> > KPointsAndWeights = {
> >        0.0 0.0 0.0 1.0
> >    }
> > }
> >
> > Analysis {
> >  ProjectStates = {
> >    Region = {
> >    Atoms = 1:44 133:160
> > }
> > Region = {
> >    Atoms = 45:88 161:188
> > }
> > Region = {
> >    Atoms = 89:132 189:216
> > }
> >  }
> > }
> >
> > Then, I got the following three regions namely region1, region2, and
> region3 for three pentacene layers respectively:
> > region1
> >  KPT           1  SPIN            1
> >   -20.458078  0.003584
> >   -20.446313  0.996402
> >   -20.420602  0.000001
> >   -20.363809  0.000758
> >   -20.352199  0.999238
> >   -20.326881  0.000000
> >   -20.160034  0.035677
> >   -20.146387  0.962949
> >   -20.138222  0.001360
> >   -20.071149  0.008944
> >   -20.058533  0.991019
> >   -20.048383  0.000049
> >   -19.637568  0.112893
> >   -19.620443  0.886457
> >   -19.591855  0.000539
> >   -19.555022  0.040803
> >   -19.541546  0.959287
> >   -19.508678  0.000021
> >   -18.937502  0.178063
> >   -18.914204  0.796398
> >   -18.898407  0.024936
> >   -18.862518  0.100645
> >   -18.846550  0.897161
> >   -18.830745  0.002778
> >   -18.324669  0.000071
> >   -18.312809  0.999921
> >   -18.304487  0.000000
> >   -18.284784  0.000217
> >   -18.273132  0.999780
> >   -18.261795  0.000000
> >   -18.066423  0.225475
> >   -18.035036  0.688946
> >   -18.019132  0.076271
> >   -18.013631  0.015148
> >   -18.004242  0.368397
> >   -18.000043  0.461778
> >   -17.998904  0.335616
> >   -17.982868  0.789066
> >   -17.974231  0.022601
> >   -17.965657  0.035097
> >   -17.961386  0.981509
> >   -17.950588  0.000090
> >   -17.482091  0.003647
> >   -17.469396  0.996005
> >   -17.443061  0.012538
> >   -17.442271  0.000391
> >   -17.430122  0.987396
> >   -17.396139  0.000003
> >   -17.230224  0.244853
> >   -17.203006  0.145109
> >   -17.199024  0.754826
> >   -17.183313  0.750908
> >   -17.171425  0.103677
> >   -17.150848  0.000629
> >   -16.777334  0.011785
> >   -16.764913  0.364656
> >   -16.764678  0.622593
> >   -16.738700  0.035472
> >   -16.725693  0.965099
> >   -16.716497  0.000420
> >   -15.897815  0.020693
> >   -15.885360  0.977961
> >   -15.870501  0.000105
> >   -15.857147  0.055909
> >   -15.843717  0.944577
> >   -15.828873  0.000746
> >   -15.483695  0.233458
> >   -15.444365  0.630353
> >   -15.421125  0.134034
> >   -15.385305  0.202780
> >   -15.360089  0.747628
> >   -15.344289  0.051670
> >   -14.436790  0.250033
> >   -14.382562  0.547935
> >   -14.362134  0.230233
> >   -14.352690  0.198078
> >   -14.349370  0.242171
> >   -14.342929  0.170384
> >   -14.326795  0.774590
> >   -14.321267  0.862024
> >   -14.313394  0.429365
> >   -14.307432  0.127573
> >   -14.296770  0.062263
> >   -14.289891  0.105079
> >   -13.727549  0.040926
> >   -13.713778  0.684863
> >   -13.712325  0.273916
> >   -13.684149  0.184364
> >   -13.657905  0.727490
> >   -13.647230  0.086042
> >   -13.588011  0.127273
> >   -13.572219  0.852255
> >   -13.556590  0.019319
> >   -13.550922  0.075193
> >   -13.544588  0.972614
> >   -13.543026  0.151256
> >   -13.534466  0.793763
> >   -13.530531  0.008366
> >   -13.492060  0.008134
> >   -13.480007  0.994258
> >   -13.469718  0.000021
> >   -13.466866  0.000079
> >   -13.294205  0.220899
> >   -13.269496  0.114020
> >   -13.264248  0.779060
> >   -13.252714  0.391274
> >   -13.242908  0.376610
> >   -13.227943  0.118360
> >   -12.053467  0.253450
> >   -12.022504  0.141192
> >   -12.008248  0.787172
> >   -11.994889  0.365493
> >   -11.987166  0.278840
> >   -11.954959  0.173436
> >   -11.693982  0.223710
> >   -11.665369  0.155058
> >   -11.661493  0.340804
> >   -11.623960  0.849434
> >   -11.615471  0.365693
> >   -11.609208  0.294274
> >   -11.601408  0.335223
> >   -11.594864  0.013890
> >   -11.529051  0.828164
> >   -11.506383  0.006898
> >   -11.489894  0.456625
> >   -11.479724  0.125049
> >   -11.100509  0.195541
> >   -11.089294  0.371684
> >   -11.070154  0.589902
> >   -11.058153  0.160303
> >   -11.031258  0.121602
> >   -11.009881  0.266673
> >   -10.975279  0.953600
> >   -10.956934  0.016509
> >   -10.941723  0.663552
> >   -10.922984  0.050465
> >   -10.894092  0.408260
> >   -10.877634  0.216578
> >   -10.852719  0.195344
> >   -10.818738  0.547576
> >   -10.796575  0.604626
> >   -10.790344  0.211391
> >   -10.776701  0.169405
> >   -10.746828  0.259291
> >   -10.474779  0.001058
> >   -10.463884  0.998312
> >   -10.448470  0.000048
> >   -10.354398  0.267228
> >   -10.337515  0.239566
> >   -10.314415  0.237358
> >   -10.310348  0.303524
> >   -10.307393  0.107131
> >   -10.304521  0.548781
> >   -10.299656  0.911161
> >   -10.293924  0.233301
> >   -10.293445  0.822852
> >   -10.271819  0.114922
> >   -10.268864  0.013578
> >   -10.238880  0.207034
> >   -10.216789  0.106126
> >   -10.199814  0.891387
> >   -10.188623  0.003944
> >   -10.132637  0.313927
> >   -10.106544  0.244046
> >   -10.063027  0.533668
> >   -10.042393  0.239397
> >   -10.031285  0.452927
> >    -9.976670  0.208847
> >    -9.808366  0.008477
> >    -9.797587  0.990784
> >    -9.785751  0.000191
> >    -9.714110  0.013206
> >    -9.701838  0.980903
> >    -9.695031  0.001655
> >    -9.662830  0.153459
> >    -9.649035  0.436638
> >    -9.642942  0.570752
> >    -9.637924  0.260953
> >    -9.631465  0.135838
> >    -9.617785  0.217119
> >    -9.613657  0.579711
> >    -9.602438  0.992223
> >    -9.598516  0.001997
> >    -9.583815  0.105900
> >    -9.577794  0.515226
> >    -9.569169  0.008297
> >    -9.525118  0.271805
> >    -9.514224  0.279315
> >    -9.496490  0.498757
> >    -9.479454  0.276616
> >    -9.471445  0.254145
> >    -9.443581  0.119682
> >    -9.430910  0.669302
> >    -9.426158  0.258776
> >    -9.425582  0.442859
> >    -9.424671  0.389548
> >    -9.416873  0.656036
> >    -9.409008  0.462429
> >    -9.394544  0.136794
> >    -9.393816  0.076662
> >    -9.382534  0.633940
> >    -9.364823  0.023727
> >    -9.351290  0.544928
> >    -9.344956  0.016902
> >    -9.287828  0.275211
> >    -9.258938  0.000724
> >    -9.247656  0.993533
> >    -9.230761  0.041792
> >    -9.224660  0.065155
> >    -9.219163  0.414672
> >    -9.218874  0.997314
> >    -9.198532  0.339662
> >    -9.188763  0.055774
> >    -9.181383  0.528350
> >    -9.174516  0.095088
> >    -9.130952  0.211448
> >    -9.043330  0.170716
> >    -9.037997  0.130252
> >    -9.026630  0.821032
> >    -9.021546  0.869027
> >    -9.001986  0.006592
> >    -8.984920  0.000321
> >    -8.855273  0.286420
> >    -8.830235  0.308997
> >    -8.818190  0.647201
> >    -8.792365  0.093318
> >    -8.776349  0.489903
> >    -8.735347  0.173112
> >    -8.600655  0.236021
> >    -8.506169  0.309645
> >    -8.496434  0.494119
> >    -8.482908  0.479342
> >    -8.452386  0.215215
> >    -8.411271  0.239377
> >    -8.388326  0.294866
> >    -8.382769  0.723429
> >    -8.371143  0.006939
> >    -8.341666  0.049682
> >    -8.334826  0.893860
> >    -8.318221  0.056426
> >    -8.289521  0.127238
> >    -8.279334  0.855913
> >    -8.269199  0.316406
> >    -8.255337  0.004174
> >    -8.245354  0.035829
> >    -8.234964  0.936697
> >    -8.228846  0.397054
> >    -8.219868  0.251709
> >    -8.191455  0.079803
> >    -8.074998  0.002555
> >    -8.065155  0.302768
> >    -8.063430  0.830318
> >    -8.061879  0.217372
> >    -8.045456  0.155158
> >    -8.033426  0.468134
> >    -8.023515  0.615174
> >    -8.013717  0.460430
> >    -8.010280  0.309906
> >    -8.003535  0.423426
> >    -7.997187  0.037852
> >    -7.969294  0.174040
> >    -7.897910  0.284066
> >    -7.868883  0.618358
> >    -7.851910  0.097498
> >    -7.683031  0.007839
> >    -7.676530  0.006353
> >    -7.670116  0.978485
> >    -7.636709  0.150168
> >    -7.633172  0.140803
> >    -7.621587  0.794888
> >    -7.619328  0.912424
> >    -7.611914  0.001386
> >    -7.591109  0.000468
> >    -7.561826  0.074895
> >    -7.550814  0.919876
> >    -7.521551  0.025160
> >    -7.509312  0.076281
> >    -7.503498  0.911600
> >    -7.486472  0.000271
> >    -7.461737  0.055819
> >    -7.451260  0.944404
> >    -7.435069  0.000034
> >    -7.140994  0.000282
> >    -7.128728  0.999730
> >    -7.097801  0.000000
> >    -7.071899  0.000523
> >    -7.059244  0.999485
> >    -7.023231  0.000000
> >    -6.763306  0.000942
> >    -6.752663  0.998412
> >    -6.733888  0.012433
> >    -6.723347  0.988041
> >    -6.721678  0.000141
> >    -6.670814  0.000000
> >    -6.347879  0.000000
> >    -6.339041  0.000117
> >    -6.327148  0.999881
> >    -6.256075  0.001075
> >    -6.244347  0.000670
> >    -6.243927  0.998260
> >    -5.377415  0.000039
> >    -5.365840  0.999960
> >    -5.355254  0.000000
> >    -5.291574  0.000606
> >    -5.280110  0.999397
> >    -5.268757  0.000000
> >    -4.011538  0.000001
> >    -4.009324  0.000169
> >    -3.998500  0.999821
> >    -3.927285  0.003050
> >    -3.916395  0.996535
> >    -3.915121  0.000424
> >    -2.839009  0.000565
> >    -2.833994  0.000001
> >    -2.827701  0.999267
> >    -2.794881  0.005979
> >    -2.784198  0.994170
> >    -2.775848  0.000011
> >    -2.026656  0.000667
> >    -2.015530  0.997576
> >    -2.001877  0.007563
> >    -1.990818  0.994192
> >    -1.986370  0.000001
> >    -1.949696  0.000000
> >    -1.703473  0.002119
> >    -1.691643  0.921352
> >    -1.689804  0.078828
> >    -1.680248  0.997703
> >    -1.666853  0.000000
> >    -1.631449  0.000000
> >    -1.188682  0.002028
> >    -1.178686  0.004448
> >    -1.177754  0.990276
> >    -1.160639  0.022480
> >    -1.149958  0.980713
> >    -1.137964  0.000054
> >    -0.787586  0.000000
> >    -0.768442  0.001243
> >    -0.757270  0.997976
> >    -0.748780  0.000981
> >    -0.739153  0.999801
> >    -0.724916  0.000000
> >    -0.163000  0.000054
> >    -0.152510  0.999937
> >    -0.125683  0.000056
> >    -0.122075  0.000000
> >    -0.115579  0.999951
> >    -0.078201  0.000000
> >     0.148720  0.002098
> >     0.160248  0.991417
> >     0.171392  0.020031
> >     0.181875  0.986438
> >     0.186767  0.000009
> >     0.213290  0.000004
> >     1.495397  0.002806
> >     1.506638  0.964076
> >     1.510635  0.038868
> >     1.519433  0.994250
> >     1.533414  0.000000
> >     1.572824  0.000000
> >     2.643550  0.000014
> >     2.648724  0.002204
> >     2.660184  0.179651
> >     2.661054  0.818570
> >     2.666581  0.999559
> >     2.687669  0.000000
> >     3.382637  0.000280
> >     3.392571  0.000125
> >     3.394277  0.999688
> >     3.401051  0.999903
> >     3.420836  0.000000
> >     3.464398  0.000000
> >     6.587671  0.048107
> >     6.603084  0.432329
> >     7.044657  0.043147
> >     7.059805  0.421110
> >     7.180450  0.206765
> >     7.215158  0.713448
> >     7.236647  0.079712
> >     7.281293  0.201141
> >     7.322752  0.646823
> >     7.350080  0.151882
> >     7.481830  0.999760
> >     7.501497  0.999152
> >     7.592671  0.000000
> >     7.612363  0.000003
> >     7.867709  0.238230
> >     7.916228  0.229337
> >     7.943422  0.461128
> >     8.003643  0.410576
> >     8.009989  0.314064
> >     8.080413  0.541948
> >     8.093168  0.100940
> >     8.101268  0.240096
> >     8.502581  0.157513
> >     8.527690  0.359334
> >     8.776141  0.297751
> >     8.832599  0.285380
> >     8.869043  0.578985
> >     8.879967  0.551742
> >     8.898636  0.193581
> >     8.950115  0.095702
> >     9.438468  0.008895
> >     9.455879  0.977191
> >     9.463155  0.101252
> >     9.471511  0.069083
> >     9.485180  0.845148
> >     9.556526  0.000045
> >     9.964233  0.114111
> >    10.006786  0.013686
> >    10.017064  0.059986
> >    10.022761  0.399806
> >    10.032568  0.979947
> >    10.053374  0.224536
> >    10.069090  0.519146
> >    10.089451  0.010856
> >    10.096217  0.343691
> >    10.104303  0.914417
> >    10.105830  0.117128
> >    10.121987  0.299835
> >    10.166177  0.000548
> >    10.184107  0.999332
> >    10.206841  0.000021
> >    10.248164  0.007108
> >    10.265954  0.992262
> >    10.286520  0.000008
> >    10.660947  0.201858
> >    10.709601  0.736365
> >    10.731898  0.062896
> >    10.803442  0.197503
> >    10.849379  0.744430
> >    10.873451  0.057300
> >    11.039140  0.028168
> >    11.074086  0.272845
> >    11.080525  0.498687
> >    11.105460  0.446636
> >    11.223881  0.026346
> >    11.266237  0.729530
> >    11.273538  0.014650
> >    11.298949  0.246292
> >    11.303491  0.537597
> >    11.314820  0.730258
> >    11.348431  0.057326
> >    11.375432  0.414452
> >    11.552721  0.136613
> >    11.614960  0.305551
> >    11.751007  0.251886
> >    11.785816  0.181331
> >    11.884048  0.999992
> >    11.899569  0.999919
> >    12.052515  0.000000
> >    12.072179  0.000000
> >    12.436338  0.279905
> >    12.440198  0.299004
> >    12.745890  0.014903
> >    12.769514  0.528825
> >    13.515662  0.359630
> >    13.541279  0.365270
> >    13.588141  0.504696
> >    13.594454  0.539145
> >    13.632446  0.078847
> >    13.667172  0.151329
> >    14.094958  0.037136
> >    14.106256  0.955251
> >    14.110256  0.044464
> >    14.120908  0.964609
> >    14.128895  0.000134
> >    14.141202  0.000113
> >    14.596945  0.309038
> >    14.627725  0.562262
> >    14.648738  0.196909
> >    14.653176  0.217810
> >    14.674389  0.637106
> >    14.691008  0.080758
> >    14.848557  0.173490
> >    14.856106  0.826088
> >    14.869677  0.000278
> >    14.921131  0.322092
> >    14.933219  0.659181
> >    14.941409  0.020099
> >    14.966907  0.242889
> >    14.978956  0.759793
> >    15.037366  0.000403
> >    15.074789  0.200894
> >    15.084831  0.801969
> >    15.155152  0.002235
> >    15.187130  0.325078
> >    15.215487  0.659511
> >    15.241922  0.099398
> >    15.246963  0.195662
> >    15.268051  0.703773
> >    15.298162  0.004844
> >    15.320845  0.318638
> >    15.373315  0.361167
> >    15.392213  0.512257
> >    15.420990  0.555930
> >    15.459095  0.089822
> >    15.471005  0.161473
> >    16.248679  0.005488
> >    16.260352  0.993915
> >    16.299602  0.000002
> >    16.390386  0.142742
> >    16.401145  0.338716
> >    16.410552  0.519053
> >    16.424270  0.001083
> >    16.435783  0.998090
> >    16.476672  0.000030
> >    16.596768  0.038658
> >    16.606124  0.309554
> >    16.614736  0.648754
> >    16.632666  0.002168
> >    16.725898  0.530655
> >    16.735184  0.467050
> >    16.771017  0.556288
> >    16.786917  0.351822
> >    16.805851  0.097551
> >    17.331978  0.308390
> >    17.375487  0.426331
> >    17.396905  0.312859
> >    17.413365  0.258355
> >    17.428107  0.568486
> >    17.460343  0.123643
> >    18.716710  0.143805
> >    18.729011  0.302417
> >    18.740808  0.492751
> >    18.748193  0.491482
> >    18.781414  0.421687
> >    18.831877  0.148758
> >    19.018087  0.009762
> >    19.030937  0.445258
> >    19.039061  0.545815
> >    19.065116  0.072079
> >    19.067580  0.929759
> >    19.087393  0.001087
> >    19.109425  0.271982
> >    19.126262  0.721533
> >    19.167096  0.021307
> >    19.174672  0.313326
> >    19.184861  0.667304
> >    19.276375  0.000014
> >    19.336723  0.022167
> >    19.342566  0.977621
> >    19.390616  0.000007
> >    19.450531  0.050547
> >    19.454823  0.949358
> >    19.503703  0.000002
> >    20.614146  0.252379
> >    20.624176  0.486533
> >    20.641344  0.681370
> >    20.659268  0.036054
> >    20.672622  0.408012
> >    20.721048  0.145128
> >    20.746781  0.353978
> >    20.763701  0.645759
> >    20.785880  0.393977
> >    20.791418  0.548738
> >    20.794192  0.062877
> >    20.854795  0.000186
> >    20.886422  0.117228
> >    20.892457  0.864955
> >    20.897501  0.007448
> >    20.935324  0.503716
> >    20.937742  0.492679
> >    20.963632  0.000138
> >    21.937484  0.001039
> >    22.036027  0.391503
> >    22.043900  0.439449
> >    22.074466  0.613860
> >    22.092007  0.395308
> >    22.168635  0.165910
> >    22.376157  0.120366
> >    22.385305  0.180196
> >    22.395335  0.756828
> >    22.395875  0.487380
> >    22.400833  0.451571
> >    22.419501  0.020377
> >    22.446035  0.264755
> >    22.451206  0.427987
> >    22.470440  0.717069
> >    22.507981  0.446746
> >    22.550663  0.118788
> >    22.644464  0.000027
> >    23.019589  0.000174
> >    23.021749  0.001194
> >    23.030435  0.995913
> >    23.051586  0.288472
> >    23.053565  0.714235
> >    23.070761  0.000029
> >    24.801943  0.003197
> >    24.814924  0.995557
> >    24.819186  0.996835
> >    24.827417  0.004413
> >    24.844920  0.000001
> >    24.847411  0.000001
> >    26.068652  0.003017
> >    26.076250  0.997375
> >    26.101732  0.836494
> >    26.103382  0.163120
> >    26.116382  0.000000
> >    26.205646  0.000000
> >    26.788158  0.000000
> >    26.927828  0.998943
> >    26.945676  0.006695
> >    26.959399  0.996451
> >    26.985036  0.004010
> >    27.013830  0.000007
> >    27.067952  0.002270
> >    27.092062  0.994406
> >    27.094603  0.000008
> >    27.123856  0.019118
> >    27.130246  0.978093
> >    27.162878  0.000000
> > region2
> >  KPT           1  SPIN            1
> >   -20.458078  0.995882
> >   -20.446313  0.003594
> >   -20.420602  0.000563
> >   -20.363809  0.999133
> >   -20.352199  0.000762
> >   -20.326881  0.000103
> >   -20.160034  0.951461
> >   -20.146387  0.033581
> >   -20.138222  0.014950
> >   -20.071149  0.988065
> >   -20.058533  0.008833
> >   -20.048383  0.003113
> >   -19.637568  0.873512
> >   -19.620443  0.109160
> >   -19.591855  0.019106
> >   -19.555022  0.954872
> >   -19.541546  0.040424
> >   -19.508678  0.002940
> >   -18.937502  0.764388
> >   -18.914204  0.126237
> >   -18.898407  0.111549
> >   -18.862518  0.874664
> >   -18.846550  0.091615
> >   -18.830745  0.031601
> >   -18.324669  0.999833
> >   -18.312809  0.000079
> >   -18.304487  0.000142
> >   -18.284784  0.999696
> >   -18.273132  0.000219
> >   -18.261795  0.000089
> >   -18.066423  0.691486
> >   -18.035036  0.101953
> >   -18.019132  0.228287
> >   -18.013631  0.961414
> >   -18.004242  0.563241
> >   -18.000043  0.072744
> >   -17.998904  0.164649
> >   -17.982868  0.164870
> >   -17.974231  0.888861
> >   -17.965657  0.151969
> >   -17.961386  0.008400
> >   -17.950588  0.002120
> >   -17.482091  0.995972
> >   -17.469396  0.003992
> >   -17.443061  0.972030
> >   -17.442271  0.014268
> >   -17.430122  0.012535
> >   -17.396139  0.001394
> >   -17.230224  0.694183
> >   -17.203006  0.824932
> >   -17.199024  0.157192
> >   -17.183313  0.088993
> >   -17.171425  0.216927
> >   -17.150848  0.017525
> >   -16.777334  0.968056
> >   -16.764913  0.003261
> >   -16.764678  0.033217
> >   -16.738700  0.952695
> >   -16.725693  0.033416
> >   -16.716497  0.009301
> >   -15.897815  0.975041
> >   -15.885360  0.021812
> >   -15.870501  0.013442
> >   -15.857147  0.924550
> >   -15.843717  0.052582
> >   -15.828873  0.012646
> >   -15.483695  0.650237
> >   -15.444365  0.059551
> >   -15.421125  0.296418
> >   -15.385305  0.721317
> >   -15.360089  0.113893
> >   -15.344289  0.158745
> >   -14.436790  0.609450
> >   -14.382562  0.066130
> >   -14.362134  0.675345
> >   -14.352690  0.672529
> >   -14.349370  0.359506
> >   -14.342929  0.680912
> >   -14.326795  0.123206
> >   -14.321267  0.061700
> >   -14.313394  0.133504
> >   -14.307432  0.247002
> >   -14.296770  0.099450
> >   -14.289891  0.271702
> >   -13.727549  0.922423
> >   -13.713778  0.008687
> >   -13.712325  0.072993
> >   -13.684149  0.719932
> >   -13.657905  0.077522
> >   -13.647230  0.205175
> >   -13.588011  0.856867
> >   -13.572219  0.140095
> >   -13.556590  0.977694
> >   -13.550922  0.714968
> >   -13.544588  0.005432
> >   -13.543026  0.137951
> >   -13.534466  0.152151
> >   -13.530531  0.008352
> >   -13.492060  0.986696
> >   -13.480007  0.005678
> >   -13.469718  0.006883
> >   -13.466866  0.001399
> >   -13.294205  0.659422
> >   -13.269496  0.846598
> >   -13.264248  0.061654
> >   -13.252714  0.067053
> >   -13.242908  0.110566
> >   -13.227943  0.253316
> >   -12.053467  0.609260
> >   -12.022504  0.807973
> >   -12.008248  0.106898
> >   -11.994889  0.077138
> >   -11.987166  0.045346
> >   -11.954959  0.356390
> >   -11.693982  0.605100
> >   -11.665369  0.564739
> >   -11.661493  0.433578
> >   -11.623960  0.135860
> >   -11.615471  0.262752
> >   -11.609208  0.528167
> >   -11.601408  0.344101
> >   -11.594864  0.022285
> >   -11.529051  0.146546
> >   -11.506383  0.270675
> >   -11.489894  0.451303
> >   -11.479724  0.242719
> >   -11.100509  0.785894
> >   -11.089294  0.305002
> >   -11.070154  0.187253
> >   -11.058153  0.233025
> >   -11.031258  0.672997
> >   -11.009881  0.523809
> >   -10.975279  0.035570
> >   -10.956934  0.058348
> >   -10.941723  0.154208
> >   -10.922984  0.339251
> >   -10.894092  0.296636
> >   -10.877634  0.549613
> >   -10.852719  0.471597
> >   -10.818738  0.007526
> >   -10.796575  0.135268
> >   -10.790344  0.537775
> >   -10.776701  0.295659
> >   -10.746828  0.407303
> >   -10.474779  0.997905
> >   -10.463884  0.001660
> >   -10.448470  0.002202
> >   -10.354398  0.614788
> >   -10.337515  0.699207
> >   -10.314415  0.613628
> >   -10.310348  0.443970
> >   -10.307393  0.862654
> >   -10.304521  0.252737
> >   -10.299656  0.067184
> >   -10.293924  0.067679
> >   -10.293445  0.019064
> >   -10.271819  0.137594
> >   -10.268864  0.008696
> >   -10.238880  0.248366
> >   -10.216789  0.860279
> >   -10.199814  0.103608
> >   -10.188623  0.033714
> >   -10.132637  0.389372
> >   -10.106544  0.546435
> >   -10.063027  0.035186
> >   -10.042393  0.399728
> >   -10.031285  0.108106
> >    -9.976670  0.488250
> >    -9.808366  0.987097
> >    -9.797587  0.008921
> >    -9.785751  0.006152
> >    -9.714110  0.967515
> >    -9.701838  0.017380
> >    -9.695031  0.055576
> >    -9.662830  0.823904
> >    -9.649035  0.388722
> >    -9.642942  0.339484
> >    -9.637924  0.606834
> >    -9.631465  0.557654
> >    -9.617785  0.129095
> >    -9.613657  0.318638
> >    -9.602438  0.006450
> >    -9.598516  0.037615
> >    -9.583815  0.391923
> >    -9.577794  0.333686
> >    -9.569169  0.070162
> >    -9.525118  0.521881
> >    -9.514224  0.549155
> >    -9.496490  0.095580
> >    -9.479454  0.345447
> >    -9.471445  0.424582
> >    -9.443581  0.819114
> >    -9.430910  0.317882
> >    -9.426158  0.693565
> >    -9.425582  0.072316
> >    -9.424671  0.085542
> >    -9.416873  0.188964
> >    -9.409008  0.170067
> >    -9.394544  0.160589
> >    -9.393816  0.321409
> >    -9.382534  0.332948
> >    -9.364823  0.075305
> >    -9.351290  0.405647
> >    -9.344956  0.392739
> >    -9.287828  0.525363
> >    -9.258938  0.987863
> >    -9.247656  0.002724
> >    -9.230761  0.903885
> >    -9.224660  0.041248
> >    -9.219163  0.113524
> >    -9.218874  0.002046
> >    -9.198532  0.534634
> >    -9.188763  0.075256
> >    -9.181383  0.273497
> >    -9.174516  0.155683
> >    -9.130952  0.370790
> >    -9.043330  0.807115
> >    -9.037997  0.836620
> >    -9.026630  0.176736
> >    -9.021546  0.127738
> >    -9.001986  0.030885
> >    -8.984920  0.013008
> >    -8.855273  0.627482
> >    -8.830235  0.530354
> >    -8.818190  0.147954
> >    -8.792365  0.224195
> >    -8.776349  0.066993
> >    -8.735347  0.400377
> >    -8.600655  0.472170
> >    -8.506169  0.560637
> >    -8.496434  0.059563
> >    -8.482908  0.121332
> >    -8.452386  0.321183
> >    -8.411271  0.663128
> >    -8.388326  0.459605
> >    -8.382769  0.243516
> >    -8.371143  0.142929
> >    -8.341666  0.913507
> >    -8.334826  0.042504
> >    -8.318221  0.033029
> >    -8.289521  0.822210
> >    -8.279334  0.121544
> >    -8.269199  0.567396
> >    -8.255337  0.157230
> >    -8.245354  0.849952
> >    -8.234964  0.021914
> >    -8.228846  0.043290
> >    -8.219868  0.115553
> >    -8.191455  0.273153
> >    -8.074998  0.995675
> >    -8.065155  0.315214
> >    -8.063430  0.002903
> >    -8.061879  0.190315
> >    -8.045456  0.799100
> >    -8.033426  0.486351
> >    -8.023515  0.328406
> >    -8.013717  0.045073
> >    -8.010280  0.174108
> >    -8.003535  0.099903
> >    -7.997187  0.129830
> >    -7.969294  0.426234
> >    -7.897910  0.615904
> >    -7.868883  0.114399
> >    -7.851910  0.268255
> >    -7.683031  0.926951
> >    -7.676530  0.069214
> >    -7.670116  0.017832
> >    -7.636709  0.830797
> >    -7.633172  0.807893
> >    -7.621587  0.198170
> >    -7.619328  0.078751
> >    -7.611914  0.071635
> >    -7.591109  0.018342
> >    -7.561826  0.911866
> >    -7.550814  0.076186
> >    -7.521551  0.315941
> >    -7.509312  0.574987
> >    -7.503498  0.077376
> >    -7.486472  0.023514
> >    -7.461737  0.933520
> >    -7.451260  0.054921
> >    -7.435069  0.009960
> >    -7.140994  0.999467
> >    -7.128728  0.000270
> >    -7.097801  0.000240
> >    -7.071899  0.999348
> >    -7.059244  0.000515
> >    -7.023231  0.000122
> >    -6.763306  0.998313
> >    -6.752663  0.001587
> >    -6.733888  0.986682
> >    -6.723347  0.011783
> >    -6.721678  0.000716
> >    -6.670814  0.000780
> >    -6.347879  0.000232
> >    -6.339041  0.999687
> >    -6.327148  0.000119
> >    -6.256075  0.998180
> >    -6.244347  0.000679
> >    -6.243927  0.001113
> >    -5.377415  0.999925
> >    -5.365840  0.000040
> >    -5.355254  0.000037
> >    -5.291574  0.999265
> >    -5.280110  0.000603
> >    -5.268757  0.000123
> >    -4.011538  0.007359
> >    -4.009324  0.992509
> >    -3.998500  0.000179
> >    -3.927285  0.995064
> >    -3.916395  0.002940
> >    -3.915121  0.001964
> >    -2.839009  0.995146
> >    -2.833994  0.004569
> >    -2.827701  0.000731
> >    -2.794881  0.992744
> >    -2.784198  0.005797
> >    -2.775848  0.000996
> >    -2.026656  0.999176
> >    -2.015530  0.002423
> >    -2.001877  0.991904
> >    -1.990818  0.005800
> >    -1.986370  0.000116
> >    -1.949696  0.000594
> >    -1.703473  0.997620
> >    -1.691643  0.078633
> >    -1.689804  0.920960
> >    -1.680248  0.002296
> >    -1.666853  0.000164
> >    -1.631449  0.000335
> >    -1.188682  0.990785
> >    -1.178686  0.014467
> >    -1.177754  0.004207
> >    -1.160639  0.969036
> >    -1.149958  0.019034
> >    -1.137964  0.002467
> >    -0.787586  0.000741
> >    -0.768442  0.998048
> >    -0.757270  0.002023
> >    -0.748780  0.998889
> >    -0.739153  0.000199
> >    -0.724916  0.000102
> >    -0.163000  0.999927
> >    -0.152510  0.000063
> >    -0.125683  0.999696
> >    -0.122075  0.000233
> >    -0.115579  0.000049
> >    -0.078201  0.000030
> >     0.148720  0.997506
> >     0.160248  0.008579
> >     0.171392  0.978627
> >     0.181875  0.013504
> >     0.186767  0.000398
> >     0.213290  0.001363
> >     1.495397  0.996869
> >     1.506638  0.035918
> >     1.510635  0.960885
> >     1.519433  0.005745
> >     1.533414  0.000129
> >     1.572824  0.000460
> >     2.643550  0.010413
> >     2.648724  0.987671
> >     2.660184  0.820043
> >     2.661054  0.181348
> >     2.666581  0.000441
> >     2.687669  0.000078
> >     3.382637  0.999696
> >     3.392571  0.999859
> >     3.394277  0.000312
> >     3.401051  0.000097
> >     3.420836  0.000015
> >     3.464398  0.000016
> >     6.587671  0.485295
> >     6.603084  0.513411
> >     7.044657  0.473413
> >     7.059805  0.526456
> >     7.180450  0.699593
> >     7.215158  0.092272
> >     7.236647  0.207567
> >     7.281293  0.676241
> >     7.322752  0.047235
> >     7.350080  0.279209
> >     7.481830  0.000240
> >     7.501497  0.000846
> >     7.592671  0.000295
> >     7.612363  0.000944
> >     7.867709  0.584502
> >     7.916228  0.551493
> >     7.943422  0.105354
> >     8.003643  0.119613
> >     8.009989  0.381956
> >     8.080413  0.339176
> >     8.093168  0.400440
> >     8.101268  0.517282
> >     8.502581  0.505546
> >     8.527690  0.493589
> >     8.776141  0.591901
> >     8.832599  0.569799
> >     8.869043  0.081266
> >     8.879967  0.105198
> >     8.898636  0.357769
> >     8.950115  0.291888
> >     9.438468  0.989773
> >     9.455879  0.021765
> >     9.463155  0.651954
> >     9.471511  0.182953
> >     9.485180  0.145588
> >     9.556526  0.008670
> >     9.964233  0.469514
> >    10.006786  0.011888
> >    10.017064  0.888347
> >    10.022761  0.228131
> >    10.032568  0.005819
> >    10.053374  0.632278
> >    10.069090  0.338165
> >    10.089451  0.976629
> >    10.096217  0.040836
> >    10.104303  0.021948
> >    10.105830  0.020845
> >    10.121987  0.368481
> >    10.166177  0.998864
> >    10.184107  0.000652
> >    10.206841  0.000341
> >    10.248164  0.990355
> >    10.265954  0.007710
> >    10.286520  0.001634
> >    10.660947  0.720516
> >    10.709601  0.115913
> >    10.731898  0.158300
> >    10.803442  0.728566
> >    10.849379  0.117951
> >    10.873451  0.158603
> >    11.039140  0.515621
> >    11.074086  0.555579
> >    11.080525  0.421366
> >    11.105460  0.367641
> >    11.223881  0.135666
> >    11.266237  0.192932
> >    11.273538  0.022607
> >    11.298949  0.267388
> >    11.303491  0.295060
> >    11.314820  0.231564
> >    11.348431  0.428808
> >    11.375432  0.555105
> >    11.552721  0.455742
> >    11.614960  0.557101
> >    11.751007  0.495781
> >    11.785816  0.501459
> >    11.884048  0.000008
> >    11.899569  0.000080
> >    12.052515  0.000005
> >    12.072179  0.000010
> >    12.436338  0.499633
> >    12.440198  0.492840
> >    12.745890  0.546614
> >    12.769514  0.458627
> >    13.515662  0.503363
> >    13.541279  0.536730
> >    13.588141  0.088454
> >    13.594454  0.158563
> >    13.632446  0.275661
> >    13.667172  0.436273
> >    14.094958  0.956774
> >    14.106256  0.044034
> >    14.110256  0.948833
> >    14.120908  0.034745
> >    14.128895  0.007852
> >    14.141202  0.008975
> >    14.596945  0.573077
> >    14.627725  0.084993
> >    14.648738  0.546264
> >    14.653176  0.433736
> >    14.674389  0.135983
> >    14.691008  0.227752
> >    14.848557  0.810307
> >    14.856106  0.172018
> >    14.869677  0.019558
> >    14.921131  0.596890
> >    14.933219  0.219988
> >    14.941409  0.185027
> >    14.966907  0.750910
> >    14.978956  0.236693
> >    15.037366  0.010199
> >    15.074789  0.795312
> >    15.084831  0.196401
> >    15.155152  0.034204
> >    15.187130  0.613493
> >    15.215487  0.270758
> >    15.241922  0.408066
> >    15.246963  0.364282
> >    15.268051  0.251497
> >    15.298162  0.065341
> >    15.320845  0.509252
> >    15.373315  0.528547
> >    15.392213  0.037003
> >    15.420990  0.124288
> >    15.459095  0.297365
> >    15.471005  0.500815
> >    16.248679  0.993639
> >    16.260352  0.006073
> >    16.299602  0.000468
> >    16.390386  0.569882
> >    16.401145  0.066828
> >    16.410552  0.360637
> >    16.424270  0.997688
> >    16.435783  0.001840
> >    16.476672  0.003154
> >    16.596768  0.377764
> >    16.606124  0.327499
> >    16.614736  0.291028
> >    16.632666  0.009749
> >    16.725898  0.464716
> >    16.735184  0.530226
> >    16.771017  0.290918
> >    16.786917  0.078305
> >    16.805851  0.629512
> >    17.331978  0.514567
> >    17.375487  0.026570
> >    17.396905  0.562310
> >    17.413365  0.376032
> >    17.428107  0.106476
> >    17.460343  0.413826
> >    18.716710  0.455497
> >    18.729011  0.150718
> >    18.740808  0.384595
> >    18.748193  0.373858
> >    18.781414  0.026783
> >    18.831877  0.607555
> >    19.018087  0.147459
> >    19.030937  0.436529
> >    19.039061  0.419027
> >    19.065116  0.923601
> >    19.067580  0.069722
> >    19.087393  0.005319
> >    19.109425  0.714521
> >    19.126262  0.265012
> >    19.167096  0.269287
> >    19.174672  0.449618
> >    19.184861  0.298634
> >    19.276375  0.002599
> >    19.336723  0.976932
> >    19.342566  0.022352
> >    19.390616  0.000350
> >    19.450531  0.948832
> >    19.454823  0.050608
> >    19.503703  0.000453
> >    20.614146  0.670764
> >    20.624176  0.366073
> >    20.641344  0.168847
> >    20.659268  0.182647
> >    20.672622  0.057014
> >    20.721048  0.551886
> >    20.746781  0.621110
> >    20.763701  0.336123
> >    20.785880  0.298950
> >    20.791418  0.383821
> >    20.794192  0.343625
> >    20.854795  0.089812
> >    20.886422  0.754401
> >    20.892457  0.097233
> >    20.897501  0.079988
> >    20.935324  0.491915
> >    20.937742  0.502155
> >    20.963632  0.003767
> >    21.937484  0.034385
> >    22.036027  0.484443
> >    22.043900  0.490831
> >    22.074466  0.373522
> >    22.092007  0.053757
> >    22.168635  0.554944
> >    22.376157  0.600818
> >    22.385305  0.149222
> >    22.395335  0.221011
> >    22.395875  0.470443
> >    22.400833  0.507391
> >    22.419501  0.061750
> >    22.446035  0.714242
> >    22.451206  0.380918
> >    22.470440  0.271449
> >    22.507981  0.121520
> >    22.550663  0.507184
> >    22.644464  0.002166
> >    23.019589  0.131180
> >    23.021749  0.867772
> >    23.030435  0.004071
> >    23.051586  0.706985
> >    23.053565  0.283438
> >    23.070761  0.006563
> >    24.801943  0.996336
> >    24.814924  0.004440
> >    24.819186  0.003161
> >    24.827417  0.993631
> >    24.844920  0.001391
> >    24.847411  0.001040
> >    26.068652  0.996859
> >    26.076250  0.002625
> >    26.101732  0.163482
> >    26.103382  0.836736
> >    26.116382  0.000024
> >    26.205646  0.000316
> >    26.788158  0.000967
> >    26.927828  0.001057
> >    26.945676  0.993263
> >    26.959399  0.003549
> >    26.985036  0.995177
> >    27.013830  0.004077
> >    27.067952  0.996629
> >    27.092062  0.005589
> >    27.094603  0.001978
> >    27.123856  0.975839
> >    27.130246  0.021833
> >    27.162878  0.000002
> > region3
> >  KPT           1  SPIN            1
> >   -20.458078  0.000534
> >   -20.446313  0.000005
> >   -20.420602  0.999436
> >   -20.363809  0.000109
> >   -20.352199  0.000000
> >   -20.326881  0.999897
> >   -20.160034  0.012862
> >   -20.146387  0.003471
> >   -20.138222  0.983690
> >   -20.071149  0.002991
> >   -20.058533  0.000148
> >   -20.048383  0.996838
> >   -19.637568  0.013595
> >   -19.620443  0.004383
> >   -19.591855  0.980355
> >   -19.555022  0.004325
> >   -19.541546  0.000289
> >   -19.508678  0.997039
> >   -18.937502  0.057549
> >   -18.914204  0.077366
> >   -18.898407  0.863515
> >   -18.862518  0.024690
> >   -18.846550  0.011224
> >   -18.830745  0.965621
> >   -18.324669  0.000096
> >   -18.312809  0.000000
> >   -18.304487  0.999857
> >   -18.284784  0.000087
> >   -18.273132  0.000000
> >   -18.261795  0.999910
> >   -18.066423  0.083039
> >   -18.035036  0.209100
> >   -18.019132  0.695442
> >   -18.013631  0.023439
> >   -18.004242  0.068362
> >   -18.000043  0.465478
> >   -17.998904  0.499735
> >   -17.982868  0.046064
> >   -17.974231  0.088538
> >   -17.965657  0.812934
> >   -17.961386  0.010091
> >   -17.950588  0.997790
> >   -17.482091  0.000382
> >   -17.469396  0.000004
> >   -17.443061  0.015432
> >   -17.442271  0.985341
> >   -17.430122  0.000069
> >   -17.396139  0.998603
> >   -17.230224  0.060964
> >   -17.203006  0.029958
> >   -17.199024  0.087982
> >   -17.183313  0.160098
> >   -17.171425  0.679396
> >   -17.150848  0.981846
> >   -16.777334  0.020159
> >   -16.764913  0.632083
> >   -16.764678  0.344190
> >   -16.738700  0.011833
> >   -16.725693  0.001484
> >   -16.716497  0.990279
> >   -15.897815  0.004266
> >   -15.885360  0.000226
> >   -15.870501  0.986452
> >   -15.857147  0.019541
> >   -15.843717  0.002841
> >   -15.828873  0.986608
> >   -15.483695  0.116305
> >   -15.444365  0.310095
> >   -15.421125  0.569548
> >   -15.385305  0.075903
> >   -15.360089  0.138479
> >   -15.344289  0.789585
> >   -14.436790  0.140517
> >   -14.382562  0.385935
> >   -14.362134  0.094423
> >   -14.352690  0.129393
> >   -14.349370  0.398323
> >   -14.342929  0.148704
> >   -14.326795  0.102204
> >   -14.321267  0.076276
> >   -14.313394  0.437132
> >   -14.307432  0.625426
> >   -14.296770  0.838286
> >   -14.289891  0.623220
> >   -13.727549  0.036651
> >   -13.713778  0.306450
> >   -13.712325  0.653091
> >   -13.684149  0.095704
> >   -13.657905  0.194988
> >   -13.647230  0.708784
> >   -13.588011  0.015861
> >   -13.572219  0.007650
> >   -13.556590  0.002987
> >   -13.550922  0.209839
> >   -13.544588  0.021954
> >   -13.543026  0.710793
> >   -13.534466  0.054086
> >   -13.530531  0.983282
> >   -13.492060  0.005170
> >   -13.480007  0.000064
> >   -13.469718  0.993096
> >   -13.466866  0.998522
> >   -13.294205  0.119679
> >   -13.269496  0.039382
> >   -13.264248  0.159286
> >   -13.252714  0.541673
> >   -13.242908  0.512824
> >   -13.227943  0.628324
> >   -12.053467  0.137290
> >   -12.022504  0.050834
> >   -12.008248  0.105930
> >   -11.994889  0.557369
> >   -11.987166  0.675814
> >   -11.954959  0.470174
> >   -11.693982  0.171189
> >   -11.665369  0.280203
> >   -11.661493  0.225618
> >   -11.623960  0.014706
> >   -11.615471  0.371556
> >   -11.609208  0.177559
> >   -11.601408  0.320677
> >   -11.594864  0.963825
> >   -11.529051  0.025290
> >   -11.506383  0.722428
> >   -11.489894  0.092072
> >   -11.479724  0.632231
> >   -11.100509  0.018565
> >   -11.089294  0.323314
> >   -11.070154  0.222845
> >   -11.058153  0.606672
> >   -11.031258  0.205401
> >   -11.009881  0.209518
> >   -10.975279  0.010830
> >   -10.956934  0.925143
> >   -10.941723  0.182240
> >   -10.922984  0.610284
> >   -10.894092  0.295104
> >   -10.877634  0.233809
> >   -10.852719  0.333058
> >   -10.818738  0.444898
> >   -10.796575  0.260106
> >   -10.790344  0.250834
> >   -10.776701  0.534936
> >   -10.746828  0.333406
> >   -10.474779  0.001037
> >   -10.463884  0.000028
> >   -10.448470  0.997751
> >   -10.354398  0.117984
> >   -10.337515  0.061227
> >   -10.314415  0.149014
> >   -10.310348  0.252506
> >   -10.307393  0.030215
> >   -10.304521  0.198482
> >   -10.299656  0.021655
> >   -10.293924  0.699021
> >   -10.293445  0.158085
> >   -10.271819  0.747484
> >   -10.268864  0.977726
> >   -10.238880  0.544600
> >   -10.216789  0.033595
> >   -10.199814  0.005005
> >   -10.188623  0.962342
> >   -10.132637  0.296701
> >   -10.106544  0.209518
> >   -10.063027  0.431146
> >   -10.042393  0.360875
> >   -10.031285  0.438967
> >    -9.976670  0.302903
> >    -9.808366  0.004426
> >    -9.797587  0.000295
> >    -9.785751  0.993657
> >    -9.714110  0.019279
> >    -9.701838  0.001717
> >    -9.695031  0.942769
> >    -9.662830  0.022637
> >    -9.649035  0.174641
> >    -9.642942  0.089763
> >    -9.637924  0.132212
> >    -9.631465  0.306508
> >    -9.617785  0.653787
> >    -9.613657  0.101651
> >    -9.602438  0.001327
> >    -9.598516  0.960388
> >    -9.583815  0.502178
> >    -9.577794  0.151087
> >    -9.569169  0.921541
> >    -9.525118  0.206314
> >    -9.514224  0.171530
> >    -9.496490  0.405663
> >    -9.479454  0.377937
> >    -9.471445  0.321273
> >    -9.443581  0.061204
> >    -9.430910  0.012816
> >    -9.426158  0.047659
> >    -9.425582  0.484825
> >    -9.424671  0.524910
> >    -9.416873  0.155000
> >    -9.409008  0.367504
> >    -9.394544  0.702617
> >    -9.393816  0.601929
> >    -9.382534  0.033111
> >    -9.364823  0.900968
> >    -9.351290  0.049425
> >    -9.344956  0.590359
> >    -9.287828  0.199426
> >    -9.258938  0.011413
> >    -9.247656  0.003743
> >    -9.230761  0.054323
> >    -9.224660  0.893597
> >    -9.219163  0.471805
> >    -9.218874  0.000641
> >    -9.198532  0.125704
> >    -9.188763  0.868971
> >    -9.181383  0.198153
> >    -9.174516  0.749229
> >    -9.130952  0.417761
> >    -9.043330  0.022170
> >    -9.037997  0.033128
> >    -9.026630  0.002232
> >    -9.021546  0.003236
> >    -9.001986  0.962522
> >    -8.984920  0.986670
> >    -8.855273  0.086098
> >    -8.830235  0.160649
> >    -8.818190  0.204844
> >    -8.792365  0.682487
> >    -8.776349  0.443104
> >    -8.735347  0.426511
> >    -8.600655  0.291809
> >    -8.506169  0.129719
> >    -8.496434  0.446318
> >    -8.482908  0.399326
> >    -8.452386  0.463602
> >    -8.411271  0.097495
> >    -8.388326  0.245528
> >    -8.382769  0.033055
> >    -8.371143  0.850132
> >    -8.341666  0.036811
> >    -8.334826  0.063636
> >    -8.318221  0.910545
> >    -8.289521  0.050552
> >    -8.279334  0.022543
> >    -8.269199  0.116198
> >    -8.255337  0.838595
> >    -8.245354  0.114219
> >    -8.234964  0.041389
> >    -8.228846  0.559656
> >    -8.219868  0.632738
> >    -8.191455  0.647043
> >    -8.074998  0.001770
> >    -8.065155  0.382017
> >    -8.063430  0.166778
> >    -8.061879  0.592313
> >    -8.045456  0.045742
> >    -8.033426  0.045514
> >    -8.023515  0.056419
> >    -8.013717  0.494496
> >    -8.010280  0.515986
> >    -8.003535  0.476671
> >    -7.997187  0.832318
> >    -7.969294  0.399726
> >    -7.897910  0.100030
> >    -7.868883  0.267243
> >    -7.851910  0.634247
> >    -7.683031  0.065210
> >    -7.676530  0.924433
> >    -7.670116  0.003683
> >    -7.636709  0.019035
> >    -7.633172  0.051305
> >    -7.621587  0.006942
> >    -7.619328  0.008825
> >    -7.611914  0.926979
> >    -7.591109  0.981190
> >    -7.561826  0.013239
> >    -7.550814  0.003938
> >    -7.521551  0.658899
> >    -7.509312  0.348733
> >    -7.503498  0.011023
> >    -7.486472  0.976215
> >    -7.461737  0.010661
> >    -7.451260  0.000675
> >    -7.435069  0.990007
> >    -7.140994  0.000251
> >    -7.128728  0.000000
> >    -7.097801  0.999759
> >    -7.071899  0.000129
> >    -7.059244  0.000000
> >    -7.023231  0.999878
> >    -6.763306  0.000745
> >    -6.752663  0.000001
> >    -6.733888  0.000885
> >    -6.723347  0.000176
> >    -6.721678  0.999143
> >    -6.670814  0.999220
> >    -6.347879  0.999768
> >    -6.339041  0.000196
> >    -6.327148  0.000000
> >    -6.256075  0.000745
> >    -6.244347  0.998651
> >    -6.243927  0.000626
> >    -5.377415  0.000036
> >    -5.365840  0.000000
> >    -5.355254  0.999963
> >    -5.291574  0.000129
> >    -5.280110  0.000000
> >    -5.268757  0.999877
> >    -4.011538  0.992640
> >    -4.009324  0.007322
> >    -3.998500  0.000000
> >    -3.927285  0.001886
> >    -3.916395  0.000525
> >    -3.915121  0.997612
> >    -2.839009  0.004289
> >    -2.833994  0.995430
> >    -2.827701  0.000002
> >    -2.794881  0.001277
> >    -2.784198  0.000033
> >    -2.775848  0.998993
> >    -2.026656  0.000158
> >    -2.015530  0.000000
> >    -2.001877  0.000532
> >    -1.990818  0.000009
> >    -1.986370  0.999883
> >    -1.949696  0.999406
> >    -1.703473  0.000261
> >    -1.691643  0.000016
> >    -1.689804  0.000212
> >    -1.680248  0.000001
> >    -1.666853  0.999835
> >    -1.631449  0.999665
> >    -1.188682  0.007187
> >    -1.178686  0.981085
> >    -1.177754  0.005517
> >    -1.160639  0.008484
> >    -1.149958  0.000252
> >    -1.137964  0.997480
> >    -0.787586  0.999259
> >    -0.768442  0.000708
> >    -0.757270  0.000000
> >    -0.748780  0.000130
> >    -0.739153  0.000000
> >    -0.724916  0.999898
> >    -0.163000  0.000019
> >    -0.152510  0.000000
> >    -0.125683  0.000248
> >    -0.122075  0.999767
> >    -0.115579  0.000000
> >    -0.078201  0.999970
> >     0.148720  0.000396
> >     0.160248  0.000004
> >     0.171392  0.001342
> >     0.181875  0.000058
> >     0.186767  0.999593
> >     0.213290  0.998633
> >     1.495397  0.000325
> >     1.506638  0.000006
> >     1.510635  0.000247
> >     1.519433  0.000004
> >     1.533414  0.999871
> >     1.572824  0.999539
> >     2.643550  0.989573
> >     2.648724  0.010125
> >     2.660184  0.000305
> >     2.661054  0.000081
> >     2.666581  0.000000
> >     2.687669  0.999922
> >     3.382637  0.000024
> >     3.392571  0.000016
> >     3.394277  0.000000
> >     3.401051  0.000000
> >     3.420836  0.999985
> >     3.464398  0.999984
> >     6.587671  0.466599
> >     6.603084  0.054260
> >     7.044657  0.483440
> >     7.059805  0.052434
> >     7.180450  0.093642
> >     7.215158  0.194280
> >     7.236647  0.712720
> >     7.281293  0.122618
> >     7.322752  0.305942
> >     7.350080  0.568910
> >     7.481830  0.000000
> >     7.501497  0.000002
> >     7.592671  0.999705
> >     7.612363  0.999053
> >     7.867709  0.177268
> >     7.916228  0.219170
> >     7.943422  0.433518
> >     8.003643  0.469811
> >     8.009989  0.303980
> >     8.080413  0.118876
> >     8.093168  0.498620
> >     8.101268  0.242623
> >     8.502581  0.336942
> >     8.527690  0.147077
> >     8.776141  0.110348
> >     8.832599  0.144821
> >     8.869043  0.339749
> >     8.879967  0.343060
> >     8.898636  0.448650
> >     8.950115  0.612411
> >     9.438468  0.001331
> >     9.455879  0.001044
> >     9.463155  0.246794
> >     9.471511  0.747963
> >     9.485180  0.009264
> >     9.556526  0.991285
> >     9.964233  0.416375
> >    10.006786  0.974426
> >    10.017064  0.051667
> >    10.022761  0.372063
> >    10.032568  0.014233
> >    10.053374  0.143186
> >    10.069090  0.142689
> >    10.089451  0.012515
> >    10.096217  0.615473
> >    10.104303  0.063635
> >    10.105830  0.862027
> >    10.121987  0.331684
> >    10.166177  0.000589
> >    10.184107  0.000016
> >    10.206841  0.999639
> >    10.248164  0.002537
> >    10.265954  0.000028
> >    10.286520  0.998358
> >    10.660947  0.077626
> >    10.709601  0.147722
> >    10.731898  0.778804
> >    10.803442  0.073931
> >    10.849379  0.137619
> >    10.873451  0.784097
> >    11.039140  0.456211
> >    11.074086  0.171576
> >    11.080525  0.079947
> >    11.105460  0.185724
> >    11.223881  0.837987
> >    11.266237  0.077538
> >    11.273538  0.962743
> >    11.298949  0.486320
> >    11.303491  0.167343
> >    11.314820  0.038178
> >    11.348431  0.513867
> >    11.375432  0.030443
> >    11.552721  0.407645
> >    11.614960  0.137348
> >    11.751007  0.252332
> >    11.785816  0.317210
> >    11.884048  0.000000
> >    11.899569  0.000000
> >    12.052515  0.999995
> >    12.072179  0.999990
> >    12.436338  0.220461
> >    12.440198  0.208155
> >    12.745890  0.438484
> >    12.769514  0.012548
> >    13.515662  0.137007
> >    13.541279  0.098000
> >    13.588141  0.406851
> >    13.594454  0.302292
> >    13.632446  0.645493
> >    13.667172  0.412398
> >    14.094958  0.006090
> >    14.106256  0.000715
> >    14.110256  0.006703
> >    14.120908  0.000646
> >    14.128895  0.992014
> >    14.141202  0.990912
> >    14.596945  0.117885
> >    14.627725  0.352745
> >    14.648738  0.256828
> >    14.653176  0.348454
> >    14.674389  0.226911
> >    14.691008  0.691490
> >    14.848557  0.016203
> >    14.856106  0.001894
> >    14.869677  0.980165
> >    14.921131  0.081018
> >    14.933219  0.120832
> >    14.941409  0.794873
> >    14.966907  0.006202
> >    14.978956  0.003514
> >    15.037366  0.989397
> >    15.074789  0.003793
> >    15.084831  0.001630
> >    15.155152  0.963560
> >    15.187130  0.061429
> >    15.215487  0.069731
> >    15.241922  0.492536
> >    15.246963  0.440055
> >    15.268051  0.044730
> >    15.298162  0.929815
> >    15.320845  0.172110
> >    15.373315  0.110286
> >    15.392213  0.450740
> >    15.420990  0.319782
> >    15.459095  0.612813
> >    15.471005  0.337711
> >    16.248679  0.000873
> >    16.260352  0.000012
> >    16.299602  0.999530
> >    16.390386  0.287377
> >    16.401145  0.594457
> >    16.410552  0.120310
> >    16.424270  0.001230
> >    16.435783  0.000070
> >    16.476672  0.996816
> >    16.596768  0.583578
> >    16.606124  0.362947
> >    16.614736  0.060218
> >    16.632666  0.988083
> >    16.725898  0.004629
> >    16.735184  0.002724
> >    16.771017  0.152794
> >    16.786917  0.569874
> >    16.805851  0.272937
> >    17.331978  0.177043
> >    17.375487  0.547099
> >    17.396905  0.124830
> >    17.413365  0.365613
> >    17.428107  0.325038
> >    17.460343  0.462531
> >    18.716710  0.400698
> >    18.729011  0.546865
> >    18.740808  0.122653
> >    18.748193  0.134660
> >    18.781414  0.551529
> >    18.831877  0.243687
> >    19.018087  0.842779
> >    19.030937  0.118213
> >    19.039061  0.035158
> >    19.065116  0.004320
> >    19.067580  0.000520
> >    19.087393  0.993593
> >    19.109425  0.013497
> >    19.126262  0.013456
> >    19.167096  0.709406
> >    19.174672  0.237056
> >    19.184861  0.034063
> >    19.276375  0.997387
> >    19.336723  0.000901
> >    19.342566  0.000027
> >    19.390616  0.999643
> >    19.450531  0.000621
> >    19.454823  0.000034
> >    19.503703  0.999545
> >    20.614146  0.076857
> >    20.624176  0.147394
> >    20.641344  0.149784
> >    20.659268  0.781299
> >    20.672622  0.534974
> >    20.721048  0.302986
> >    20.746781  0.024912
> >    20.763701  0.018118
> >    20.785880  0.307073
> >    20.791418  0.067441
> >    20.794192  0.593497
> >    20.854795  0.910002
> >    20.886422  0.128372
> >    20.892457  0.037812
> >    20.897501  0.912564
> >    20.935324  0.004368
> >    20.937742  0.005166
> >    20.963632  0.996095
> >    21.937484  0.964576
> >    22.036027  0.124053
> >    22.043900  0.069720
> >    22.074466  0.012619
> >    22.092007  0.550934
> >    22.168635  0.279146
> >    22.376157  0.278815
> >    22.385305  0.670582
> >    22.395335  0.022161
> >    22.395875  0.042176
> >    22.400833  0.041038
> >    22.419501  0.917873
> >    22.446035  0.021002
> >    22.451206  0.191095
> >    22.470440  0.011481
> >    22.507981  0.431734
> >    22.550663  0.374027
> >    22.644464  0.997807
> >    23.019589  0.868646
> >    23.021749  0.131034
> >    23.030435  0.000016
> >    23.051586  0.004543
> >    23.053565  0.002328
> >    23.070761  0.993408
> >    24.801943  0.000467
> >    24.814924  0.000003
> >    24.819186  0.000004
> >    24.827417  0.001956
> >    24.844920  0.998607
> >    24.847411  0.998960
> >    26.068652  0.000124
> >    26.076250  0.000000
> >    26.101732  0.000024
> >    26.103382  0.000144
> >    26.116382  0.999976
> >    26.205646  0.999683
> >    26.788158  0.999033
> >    26.927828  0.000000
> >    26.945676  0.000042
> >    26.959399  0.000000
> >    26.985036  0.000814
> >    27.013830  0.995916
> >    27.067952  0.001101
> >    27.092062  0.000004
> >    27.094603  0.998014
> >    27.123856  0.005043
> >    27.130246  0.000074
> >    27.162878  0.999998
> >
> > Now my question regarding energy levels of three pentacene layers:
> > 1) Is there any mistake in my input files (both optimization and PDOS
> calculations)?
> > 2) As I put an electric dipole with point charges 0.2 and -0.2 in
> vertical z-direction, there should be some effect of this dipole in energy
> levels of three pentacene layers, but the energy levels are exactly same,
> why?
> > 3) Is there any modification needed to arrange an electric dipole above
> pentacene layers such as distance, orientation, etc.?
> >
> > I hope for your kind support and valuable suggestion.
> >
> > Sincerely
> > Mahesh
> >
> >
> >
> >
> > _______________________________________________
> > DFTB-Plus-User mailing list
> > DFTB-Plus-User at dftb-plus.info
> > http://www.dftb-plus.info/mailman/listinfo/dftb-plus-user
>
> _______________________________________________
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>
>
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