[DFTB-Plus-User] point charges
Bhatt, Mahesh
M.D.Bhatt at warwick.ac.uk
Wed May 29 15:20:11 CEST 2013
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
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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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