[DFTB-Plus-User] point charges
Bhatt, Mahesh
M.D.Bhatt at warwick.ac.uk
Mon May 27 18:16:18 CEST 2013
Dear Dr. Blint,
I could not understand why energy level producing PDOS of three pentacene layers designated as region1, region 2, and region 3 for dipole with high point charges 0.1 and -0.1.
My input is like as:
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 = {
11.1 7.2 0.9 0.10
9.2 5.0 5.6 -0.10
}
}
}
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
}
}
}
But, I got the same energy levels in three regions (three pentacene layers) as:
region1.out
KPT 1 SPIN 1
-20.478928 0.003380
-20.466613 0.996591
-20.412820 0.000000
-20.373247 0.999116
-20.358483 0.000944
-20.319491 0.000000
-20.162124 0.980430
-20.145845 0.019388
-20.108090 0.000006
-20.074200 0.999441
-20.021027 0.000016
-20.011013 0.000737
-19.657276 0.441919
-19.647560 0.557259
-19.597949 0.000071
-19.572430 0.989409
-19.543780 0.011266
-19.518352 0.000056
-18.947250 0.463645
-18.930599 0.533005
-18.883941 0.002032
-18.870057 0.962493
-18.841339 0.038383
-18.814678 0.000478
-18.332838 0.000035
-18.309388 0.999958
-18.269870 0.999856
-18.255460 0.000000
-18.253498 0.000154
-18.215901 0.000000
-18.079920 0.521808
-18.055563 0.467726
-18.016510 0.766153
-18.011651 0.195602
-17.991971 0.989645
-17.987632 0.009452
-17.970693 0.046641
-17.954661 0.314282
-17.951617 0.688178
-17.937522 0.000183
-17.898547 0.000022
-17.887761 0.000478
-17.491553 0.010294
-17.481745 0.990169
-17.442969 0.997804
-17.427877 0.000013
-17.415529 0.001911
-17.388958 0.000005
-17.261827 0.211340
-17.237897 0.773532
-17.223117 0.972487
-17.190860 0.013443
-17.172442 0.007610
-17.150703 0.021185
-16.764957 0.222046
-16.760944 0.780300
-16.723338 0.995195
-16.707961 0.000020
-16.686675 0.002392
-16.669374 0.000013
-15.898126 0.039401
-15.886837 0.963155
-15.846526 0.993399
-15.833263 0.000006
-15.813822 0.004156
-15.792256 0.000045
-15.497735 0.402943
-15.462553 0.582474
-15.418908 0.009487
-15.394226 0.853373
-15.362182 0.144671
-15.331436 0.007051
-14.449654 0.466578
-14.401932 0.485600
-14.374548 0.526280
-14.358938 0.355662
-14.353932 0.137273
-14.334017 0.548498
-14.325141 0.841478
-14.316396 0.462308
-14.294844 0.137043
-14.274031 0.003368
-14.263438 0.018321
-14.259979 0.018059
-13.742143 0.673912
-13.737918 0.327158
-13.701364 0.810990
-13.686649 0.005004
-13.677239 0.163113
-13.646626 0.052022
-13.633976 0.191605
-13.623817 0.766819
-13.594853 0.094632
-13.581479 0.904385
-13.572056 0.008599
-13.561967 0.999267
-13.553494 0.002738
-13.529740 0.000202
-13.508907 0.000126
-13.500417 0.999306
-13.447639 0.000016
-13.427270 0.000258
-13.298869 0.272687
-13.268931 0.889588
-13.253028 0.805935
-13.217836 0.005750
-13.209895 0.009794
-13.194364 0.015437
-12.066637 0.284971
-12.022856 0.933678
-12.002241 0.643831
-11.977261 0.085899
-11.968530 0.014852
-11.942177 0.040509
-11.699336 0.440470
-11.682118 0.384581
-11.648333 0.301618
-11.638961 0.757526
-11.624312 0.509471
-11.608536 0.195681
-11.592069 0.035987
-11.571442 0.013713
-11.543999 0.861734
-11.500735 0.287047
-11.495993 0.196490
-11.453560 0.015705
-11.109274 0.656405
-11.096961 0.319647
-11.064138 0.336007
-11.051404 0.124151
-11.024226 0.158634
-11.011492 0.379821
-10.994873 0.917558
-10.947366 0.607544
-10.938662 0.016686
-10.906625 0.044520
-10.888960 0.304146
-10.881879 0.376758
-10.843322 0.365707
-10.817966 0.543002
-10.797667 0.655835
-10.768807 0.034729
-10.750432 0.085527
-10.734474 0.075666
-10.484272 0.001277
-10.476738 0.998145
-10.423394 0.000112
-10.388818 0.242557
-10.352294 0.850940
-10.339353 0.657479
-10.323638 0.024906
-10.315919 0.133160
-10.308488 0.992423
-10.305618 0.932983
-10.292273 0.016992
-10.276078 0.013941
-10.256425 0.090920
-10.253678 0.073719
-10.249838 0.000966
-10.208622 0.973445
-10.179607 0.028830
-10.153497 0.008676
-10.135163 0.373569
-10.115063 0.524611
-10.075532 0.566789
-10.036907 0.244088
-10.030916 0.128647
-9.967656 0.119956
-9.819721 0.138492
-9.814087 0.864130
-9.761376 0.000044
-9.741094 0.045972
-9.721424 0.963961
-9.673932 0.341175
-9.669652 0.236174
-9.663484 0.508576
-9.647864 0.409106
-9.631958 0.777132
-9.620754 0.919343
-9.616532 0.092431
-9.613479 0.184553
-9.603433 0.266637
-9.580795 0.123053
-9.575242 0.131519
-9.563131 0.027942
-9.552540 0.223363
-9.539797 0.281343
-9.523523 0.535411
-9.502225 0.478918
-9.474737 0.121160
-9.471764 0.111404
-9.446027 0.707491
-9.438826 0.787022
-9.424484 0.392157
-9.420240 0.663715
-9.411874 0.457915
-9.402356 0.520101
-9.384197 0.127290
-9.380690 0.037162
-9.375223 0.100845
-9.366113 0.065908
-9.348523 0.290553
-9.347525 0.055737
-9.299663 0.012108
-9.279163 0.003090
-9.265152 0.469901
-9.255106 0.895180
-9.227139 0.998708
-9.206872 0.031453
-9.203566 0.078819
-9.193843 0.577603
-9.176173 0.517259
-9.171301 0.167662
-9.141390 0.111353
-9.132124 0.080576
-9.109264 0.106520
-9.072585 0.148563
-9.060783 0.878762
-9.056843 0.902917
-9.025316 0.027227
-9.007182 0.002087
-9.003815 0.003271
-8.885779 0.400229
-8.852973 0.671791
-8.836104 0.538707
-8.802737 0.100658
-8.789558 0.212849
-8.733642 0.072388
-8.580424 0.351453
-8.490896 0.883535
-8.466658 0.479383
-8.447166 0.099744
-8.428407 0.405419
-8.413536 0.166533
-8.400788 0.524908
-8.368820 0.330020
-8.366086 0.093577
-8.352801 0.551321
-8.348511 0.189473
-8.322952 0.880750
-8.309676 0.123600
-8.306677 0.041304
-8.292682 0.543283
-8.270914 0.010436
-8.255581 0.299345
-8.229785 0.135077
-8.224326 0.842413
-8.214643 0.057303
-8.171254 0.000157
-8.057193 0.308208
-8.051440 0.149971
-8.049182 0.883601
-8.040303 0.929880
-8.014180 0.549350
-8.007113 0.472298
-7.994967 0.007290
-7.992908 0.629707
-7.984745 0.015167
-7.962020 0.006189
-7.946974 0.011956
-7.928874 0.027414
-7.904755 0.863198
-7.865099 0.119545
-7.835993 0.015698
-7.671229 0.157483
-7.656992 0.856847
-7.652636 0.984458
-7.636840 0.097098
-7.622472 0.888119
-7.608717 0.002762
-7.597318 0.005999
-7.583883 0.098260
-7.578312 0.920446
-7.567163 0.009674
-7.543075 0.077706
-7.537726 0.882028
-7.532071 0.009337
-7.519452 0.009777
-7.486650 0.993686
-7.483306 0.000276
-7.433885 0.001790
-7.430211 0.003188
-7.138359 0.000357
-7.134206 0.999682
-7.079488 0.000000
-7.063378 0.999767
-7.047621 0.000193
-7.009589 0.000000
-6.812559 0.001565
-6.800536 0.998964
-6.771293 0.998738
-6.747038 0.000000
-6.718323 0.000001
-6.702987 0.000529
-6.317163 0.999704
-6.309860 0.000335
-6.263003 0.000000
-6.234084 0.999869
-6.202338 0.000100
-6.180515 0.000000
-5.378360 0.000094
-5.369335 0.999916
-5.315501 0.000000
-5.283899 0.999836
-5.266829 0.000155
-5.229937 0.000000
-4.035982 0.000573
-4.026899 0.999444
-3.973456 0.000000
-3.944178 0.998746
-3.930385 0.001240
-3.890975 0.000000
-2.874016 0.946073
-2.872069 0.054348
-2.829405 0.999303
-2.819855 0.000000
-2.787717 0.000276
-2.775121 0.000000
-1.994105 0.001599
-1.979493 0.999127
-1.955755 0.999163
-1.925347 0.000000
-1.901239 0.000002
-1.898690 0.000117
-1.757431 0.001722
-1.738270 0.998686
-1.726377 0.999368
-1.701945 0.000205
-1.683805 0.000000
-1.672263 0.000000
-1.163031 0.524177
-1.161644 0.480480
-1.135767 0.995133
-1.109402 0.000000
-1.082146 0.000000
-1.066449 0.000203
-0.822809 0.016200
-0.818907 0.983907
-0.801052 0.999805
-0.763978 0.000000
-0.746778 0.000000
-0.731979 0.000087
-0.237642 0.000041
-0.215636 0.999961
-0.179924 0.999966
-0.163936 0.000000
-0.141979 0.000020
-0.127869 0.000000
0.150839 0.005615
0.162824 0.996315
0.183866 0.997576
0.216817 0.000030
0.220040 0.000460
0.238566 0.000001
1.498990 0.002213
1.518010 0.998941
1.529346 0.998654
1.568548 0.000186
1.572033 0.000005
1.584533 0.000000
2.641741 0.002959
2.652649 0.997866
2.656602 0.999151
2.706033 0.000000
2.714072 0.000000
2.750260 0.000021
3.363301 0.000042
3.397103 0.999963
3.401850 0.999984
3.448714 0.000000
3.456246 0.000000
3.469039 0.000005
6.735296 0.454232
6.806951 0.002798
7.184248 0.418335
7.255941 0.002712
7.339678 0.229931
7.376792 0.771702
7.428959 0.007233
7.452396 0.381912
7.490379 0.594806
7.537894 0.013901
7.580897 0.999660
7.600694 0.998978
7.791861 0.000000
7.808737 0.000003
8.052840 0.446834
8.097935 0.417649
8.127401 0.375794
8.182951 0.349731
8.192889 0.431691
8.235992 0.450253
8.280845 0.078906
8.300059 0.028110
8.642482 0.509854
8.726428 0.026245
9.071315 0.216538
9.150049 0.560186
9.193993 0.564554
9.202399 0.522638
9.248753 0.033780
9.270875 0.102334
9.532642 0.026199
9.581940 0.897447
9.587855 0.393391
9.616921 0.691884
9.644135 0.000025
9.675952 0.002354
9.907846 0.841562
9.915881 0.162904
9.960027 0.000228
9.975523 0.916750
10.002411 0.082055
10.021407 0.383506
10.028304 0.004558
10.082506 0.640978
10.114304 0.463248
10.147882 0.051601
10.158436 0.399643
10.198504 0.016504
10.218235 0.029537
10.248161 0.998167
10.299235 0.000011
10.309445 0.007906
10.335129 0.991097
10.385813 0.000002
10.783006 0.166684
10.829186 0.827455
10.882633 0.003860
10.938511 0.223645
10.973800 0.763819
11.024991 0.003601
11.233494 0.413744
11.238839 0.497043
11.295641 0.146274
11.333386 0.105538
11.371196 0.640841
11.413990 0.936842
11.431371 0.143478
11.478695 0.029087
11.489596 0.483828
11.561386 0.131934
11.581247 0.337694
11.633736 0.007006
11.704082 0.436998
11.806995 0.088169
11.916601 0.379092
12.010500 0.008635
12.070076 0.999992
12.090567 0.999939
12.365480 0.000000
12.380804 0.000000
12.674272 0.646493
12.764975 0.000704
12.995971 0.576371
13.057762 0.005278
13.342743 0.323030
13.391009 0.589860
13.431132 0.591484
13.449502 0.298455
13.484071 0.074878
13.541471 0.122860
14.513354 0.006990
14.535398 0.992579
14.561810 0.995131
14.581964 0.016147
14.603591 0.000556
14.613774 0.000070
14.700641 0.402712
14.733721 0.104075
14.748911 0.566536
14.760275 0.867311
14.796088 0.187783
14.806744 0.180209
14.814617 0.303430
14.827055 0.484175
14.842400 0.759265
14.857233 0.125117
14.881279 0.020001
14.892980 0.001090
15.131671 0.843697
15.132258 0.156453
15.190854 0.000152
15.197256 0.998601
15.248568 0.271890
15.254633 0.054412
15.257992 0.044281
15.317652 0.616896
15.336016 0.566332
15.367188 0.314447
15.395718 0.354610
15.404104 0.439688
15.424840 0.289167
15.449405 0.204153
15.467433 0.797846
15.472140 0.022224
15.520886 0.002870
15.553143 0.010729
16.455257 0.924735
16.476979 0.092806
16.507880 0.382262
16.514478 0.256531
16.524825 0.353334
16.557497 0.831574
16.565368 0.101659
16.608380 0.042614
16.633050 0.870524
16.634021 0.084878
16.646265 0.928671
16.667115 0.122430
16.692235 0.008626
16.693690 0.003341
16.705287 0.002245
16.805236 0.996231
16.831822 0.000676
16.863714 0.000000
17.131112 0.472428
17.176540 0.502742
17.199312 0.792559
17.221255 0.152053
17.252082 0.028364
17.293000 0.049294
18.602363 0.242411
18.623513 0.766086
18.642323 0.782804
18.673666 0.016076
18.696014 0.147710
18.753514 0.059245
18.916563 0.118426
18.941974 0.866929
18.985425 0.001728
19.000802 0.953871
19.028628 0.042767
19.049955 0.032158
19.054204 0.005455
19.067514 0.969907
19.105407 0.993750
19.112377 0.001027
19.133501 0.000660
19.144628 0.000065
19.504344 0.872662
19.510813 0.127334
19.560412 0.000022
19.602160 0.997856
19.651498 0.001898
19.657350 0.000177
20.424389 0.302899
20.447031 0.655999
20.457602 0.632237
20.502410 0.021132
20.512116 0.302852
20.576338 0.084741
20.787435 0.329740
20.793861 0.673682
20.840189 0.993073
20.847193 0.000930
20.871158 0.012562
20.897455 0.000131
20.957498 0.911106
20.977510 0.102106
21.011685 0.957666
21.017297 0.018677
21.068121 0.000082
21.092532 0.001074
21.817217 0.411003
21.838166 0.726281
21.857642 0.533646
21.902405 0.012338
21.912839 0.198417
21.988099 0.143822
22.245131 0.149764
22.270046 0.870987
22.291851 0.781582
22.313588 0.026313
22.324342 0.120984
22.345491 0.060672
22.374503 0.951596
22.377130 0.936779
22.409441 0.052915
22.424536 0.000351
22.434750 0.003417
22.441694 0.017906
23.147646 0.000792
23.160539 0.999141
23.192149 0.999402
23.220174 0.000004
23.242543 0.000646
23.250877 0.000012
24.807385 0.001388
24.824729 0.999599
24.835412 0.998916
24.880551 0.000000
24.896570 0.000092
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26.089300 0.000613
26.112178 0.999794
26.138704 0.999473
26.163823 0.000000
26.184449 0.000117
26.192490 0.000000
26.754947 0.004516
26.771393 0.996943
26.799122 0.106720
26.802839 0.894138
26.827857 0.000004
26.867999 0.000001
27.014851 0.997104
27.039200 0.011883
27.046858 0.988685
27.074378 0.000001
27.098702 0.000000
27.208229 0.000014
region2.out
KPT 1 SPIN 1
-20.478928 0.996553
-20.466613 0.003409
-20.412820 0.000095
-20.373247 0.000884
-20.358483 0.999009
-20.319491 0.000044
-20.162124 0.019536
-20.145845 0.977227
-20.108090 0.003681
-20.074200 0.000558
-20.021027 0.017245
-20.011013 0.981731
-19.657276 0.553872
-19.647560 0.438260
-19.597949 0.012086
-19.572430 0.010411
-19.543780 0.970463
-19.518352 0.014903
-18.947250 0.526651
-18.930599 0.453294
-18.883941 0.038410
-18.870057 0.032959
-18.841339 0.910833
-18.814678 0.037858
-18.332838 0.999959
-18.309388 0.000042
-18.269870 0.000144
-18.255460 0.001022
-18.253498 0.998787
-18.215901 0.000026
-18.079920 0.460776
-18.055563 0.495887
-18.016510 0.073274
-18.011651 0.052232
-17.991971 0.009557
-17.987632 0.988032
-17.970693 0.569225
-17.954661 0.197212
-17.951617 0.150166
-17.937522 0.004091
-17.898547 0.003362
-17.887761 0.996172
-17.491553 0.989313
-17.481745 0.009826
-17.442969 0.002177
-17.427877 0.000845
-17.415529 0.995915
-17.388958 0.001774
-17.261827 0.770860
-17.237897 0.221424
-17.223117 0.023464
-17.190860 0.139594
-17.172442 0.130764
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0.216817 0.937157
0.220040 0.063777
0.238566 0.998527
1.498990 0.000321
1.518010 0.000000
1.529346 0.000001
1.568548 0.025631
1.572033 0.974453
1.584533 0.999594
2.641741 0.000163
2.652649 0.000000
2.656602 0.000000
2.706033 0.999823
2.714072 0.999962
2.750260 0.000056
3.363301 0.000028
3.397103 0.000000
3.401850 0.000000
3.448714 0.999972
3.456246 0.999938
3.469039 0.000072
6.735296 0.002694
6.806951 0.540308
7.184248 0.002645
7.255941 0.571479
7.339678 0.032752
7.376792 0.024203
7.428959 0.952210
7.452396 0.023250
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7.600694 0.000001
7.791861 0.999632
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8.052840 0.082289
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9.975523 0.002295
10.002411 0.092128
10.021407 0.079836
10.028304 0.915426
10.082506 0.150770
10.114304 0.225402
10.147882 0.544881
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11.233494 0.037847
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11.333386 0.532524
11.371196 0.160372
11.413990 0.010096
11.431371 0.652371
11.478695 0.901500
11.489596 0.192601
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11.633736 0.558342
11.704082 0.135567
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11.916601 0.022339
12.010500 0.589228
12.070076 0.000000
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12.365480 0.999988
12.380804 0.999999
12.674272 0.000296
12.764975 0.344232
12.995971 0.003596
13.057762 0.418515
13.342743 0.125256
13.391009 0.071610
13.431132 0.280455
13.449502 0.549387
13.484071 0.639678
13.541471 0.333234
14.513354 0.001447
14.535398 0.000024
14.561810 0.000131
14.581964 0.001166
14.603591 0.988484
14.613774 0.995516
14.700641 0.058253
14.733721 0.066043
14.748911 0.057642
14.760275 0.050621
14.796088 0.575927
14.806744 0.615959
14.814617 0.579980
14.827055 0.069373
14.842400 0.055941
14.857233 0.078407
14.881279 0.820449
14.892980 0.972204
15.131671 0.000068
15.132258 0.000268
15.190854 0.999088
15.197256 0.000217
15.248568 0.299468
15.254633 0.693932
15.257992 0.118864
15.317652 0.053050
15.336016 0.342269
15.367188 0.435233
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15.404104 0.293014
15.424840 0.138818
15.449405 0.331740
15.467433 0.066367
15.472140 0.738948
15.520886 0.934267
15.553143 0.070064
16.455257 0.000372
16.476979 0.014451
16.507880 0.186729
16.514478 0.730691
16.524825 0.083546
16.557497 0.114982
16.565368 0.859273
16.608380 0.802651
16.633050 0.019618
16.634021 0.048735
16.646265 0.020328
16.667115 0.145293
16.692235 0.334892
16.693690 0.737451
16.705287 0.893318
16.805236 0.000036
16.831822 0.004371
16.863714 0.999887
17.131112 0.055716
17.176540 0.154009
17.199312 0.110296
17.221255 0.608290
17.252082 0.805082
17.293000 0.268820
18.602363 0.015918
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18.642323 0.041598
18.673666 0.954411
18.696014 0.603207
18.753514 0.367422
18.916563 0.018973
18.941974 0.010369
18.985425 0.950769
19.000802 0.002587
19.028628 0.121508
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19.105407 0.001269
19.112377 0.992829
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19.504344 0.000336
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20.447031 0.057527
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20.502410 0.927103
20.512116 0.501420
20.576338 0.442102
20.787435 0.002720
20.793861 0.001764
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20.847193 0.987680
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20.897455 0.984918
20.957498 0.002502
20.977510 0.037396
21.011685 0.025375
21.017297 0.949140
21.068121 0.996645
21.092532 0.002524
21.817217 0.041759
21.838166 0.036779
21.857642 0.077773
21.902405 0.881018
21.912839 0.651271
21.988099 0.296258
22.245131 0.030203
22.270046 0.010887
22.291851 0.088884
22.313588 0.928954
22.324342 0.717218
22.345491 0.009742
22.374503 0.029410
22.377130 0.003492
22.409441 0.444756
22.424536 0.982273
22.434750 0.380598
22.441694 0.389451
23.147646 0.000091
23.160539 0.000000
23.192149 0.000001
23.220174 0.997770
23.242543 0.025832
23.250877 0.976311
24.807385 0.000164
24.824729 0.000000
24.835412 0.000000
24.880551 0.999651
24.896570 0.181373
24.898267 0.818794
26.089300 0.000142
26.112178 0.000000
26.138704 0.000000
26.163823 0.999631
26.184449 0.001576
26.192490 0.998639
26.754947 0.000278
26.771393 0.000002
26.799122 0.000204
26.802839 0.000041
26.827857 0.997990
26.867999 0.998476
27.014851 0.000009
27.039200 0.003616
27.046858 0.000037
27.074378 0.999184
27.098702 0.999597
27.208229 0.000571
In the same way, I got the same energy levels for pentacene and C60 in pentacene-C60 complex; however, pentacene contains both C and H, and C60 contains only C.
Is this software tool problem or is it our donor-acceptor weak interaction problem?
Please let me suggest your opinion.
Sincerely
Mahesh
________________________________________
From: dftb-plus-user-bounces at dftb-plus.info [dftb-plus-user-bounces at dftb-plus.info] on behalf of Bhatt, Mahesh [M.D.Bhatt at warwick.ac.uk]
Sent: Monday, May 27, 2013 10:28 AM
To: User list for DFTB+ related questions
Subject: Re: [DFTB-Plus-User] point charges
Dear Dr. Blint,
Thank you for your kind suggestion.
I found the problem is k-point and now, I am using gamma k-point according your suggestion and now SCC convergence got for even high charges.
Sincerely
Mahesh
________________________________________
From: dftb-plus-user-bounces at dftb-plus.info [dftb-plus-user-bounces at dftb-plus.info] on behalf of B?lint Aradi [balint.aradi at bccms.uni-bremen.de]
Sent: Monday, May 27, 2013 7:49 AM
To: User list for DFTB+ related questions
Subject: Re: [DFTB-Plus-User] point charges
Hi,
>
> The modified point charges are:
>
> ElectricField = {
> PointCharges = {
> CoordsAndCharges = {
> 3.3 -1.2 0.9 9.2
> 5.2 -3.4 5.6 -3.3
> }
> }
> }
>
> Now, the point charges look like far from H atom. Please let me know the cause for still SCC unconvergence.
Still, your unshielded charges are **huge**. Setting them to 0.1 and
-0.1 makes things converge.
Also note, that setting a k-point-sampling
1 0 0
0 1 0
0 0 1
0.1 0.1 0.1
is somewhat strange. You wouldn't obtain much better quality than pure
Gamma point sampling, but it would take longer (using complex numbers
instead of real ones for the diagonalization) and the symmetry of your
forces would be eventually incorrect.
Best regards,
B?lint
--
Dr. B?lint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b_aradi/
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