[DFTB-Plus-User] point charges

Bhatt, Mahesh M.D.Bhatt at warwick.ac.uk
Thu May 30 11:25:03 CEST 2013


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
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>    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
>
>
>
>
> _______________________________________________
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