[DFTB-Plus-User] point charges
Bhatt, Mahesh
M.D.Bhatt at warwick.ac.uk
Fri May 24 14:52:50 CEST 2013
Hi,
Could anyone tell me whether the set of point charge given in manual of DFTB+ (I put below) making an electric dipole, which imposes an external electric field is suitable for all systems ( I mean by different types of systems and their sizes)?
ElectricField = {
PointCharges = {
CoordsAndCharges = {
3.3 -1.2 0.9 9.2
1.2 -3.4 5.6 -3.3
}
}
}
When I impose this dipole in my system of 2 pentacene layers, I got the following message:
98 -0.18594658E+04 0.31254659E-01 0.75076558E+00
99 -0.17365307E+04 0.12293515E+03 0.83206828E+00
100 -0.17364047E+04 0.12596620E+00 0.83222415E+00
Total Energy: -1667.7683001007 H
Total Mermin free energy: -1667.7683001007 H
ERROR!
-> SCC is NOT converged, maximal SCC iterations exceeded
My input for such system is as follows:
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 66.3189500000000
}
Driver = ConjugateGradient {
MovedAtoms = 1:-1
MaxForceComponent = 1E-3
MaxSteps = 1000
OutputPrefix = "geom.out"
}
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"
}
Filling = Fermi {
Temperature [Kelvin] = 0.0
}
KPointsAndWeights = supercellfolding {
1 0 0
0 1 0
0 0 1
0.1 0.1 0.1
}
}
Options {
MinimiseMemoryUsage = Yes
WriteDetailedXML = Yes
WriteEigenvectors = Yes
}
ParserOptions {
ParserVersion = 4
}
Please let me know if there is any solution for such SCF unconvergence. I guess the imposed dipole is large w.r. to my system. Is it true?
Regards
Mahesh Bhatt
University of Warwick
UK
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