[DFTB-Plus-User] point charges
sn
sebnenon at yahoo.fr
Wed May 29 15:35:24 CEST 2013
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
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> region2
> KPT 1 SPIN 1
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> region3
> KPT 1 SPIN 1
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> -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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