[DFTB-Plus-User] How to add point charges
Bhatt, Mahesh
M.D.Bhatt at warwick.ac.uk
Tue Feb 26 19:51:53 CET 2013
Hi all,
I would like to replace a single layer of C60 (total 360 atoms) by their point charges obtained in geom.out.xyz from first optimization and then rearrange pentacene single layer to get optimize again and calculate the DOS of the system.
I have input file here: The coordinates of pentacene single layer are 864 C and H atoms and later in electric field option I added the coordinates and charges of single layer of C60. When I tried to optimize it, I got the following error:
Density Functional based Tight Binding with a lot of extensions (DFTB+)
==
== Release: 1.2 (p1)
==
== (ParserVersion = 4)
==
================================================================================
********************************************************************************
** Parsing and initializing
********************************************************************************
Interpreting input file 'dftb_in.hsd'
--------------------------------------------------------------------------------
Reading SK-files:
C-C.skf
C-H.skf
H-C.skf
H-H.skf
Done.
ERROR!
-> Missing child: CoordsAndCharges
Path: dftb_in/Hamiltonian/DFTB/ElectricField/PointCharges
Line: 893-1256 (File: dftb_in.hsd)
My input file format with point charges is:
Geometry = GenFormat {
864 S
C H
1 1 -3.258574261 -1.716992366 -2.491412904
2 1 -3.511618315 -2.333692479 -1.236892805
3 1 -4.156749258 -3.588069355 -1.200952297
4 1 -4.540262281 -4.208824527 -2.420997696
5 1 -3.132062543 -1.712008845 -0.015631623
6 1 -4.408849926 -4.205224236 0.054518175
7 1 -3.388278348 -2.32647297 1.179973788
8 1 -4.032557781 -3.58577659 1.215868181
9 1 -2.990884138 -1.716992366 2.451343615
10 1 -3.243928192 -2.333692479 3.705863713
11 1 -3.889059135 -3.588069354 3.741804221
12 1 -4.272572158 -4.208824527 2.521758822
13 1 -2.864372419 -1.712008845 4.927124895
14 1 -4.141159803 -4.205224235 4.997274694
15 1 -3.120588225 -2.32647297 6.122730307
16 1 -3.764867657 -3.585776589 6.158624699
17 1 -3.39914493 -1.718735735 -4.987463554
18 1 -3.654719553 -2.337217068 -3.762850369
19 1 -4.292168551 -3.580925549 -3.7273259
20 1 -4.675021493 -4.203461942 -4.918364549
21 1 -4.421225484 -3.584071073 -6.142881408
22 1 -3.781997872 -2.341272128 -6.178502203
23 1 -8.300557566 -4.668325704 -2.42252475
24 1 -7.922399281 -5.289573496 -1.202189349
25 1 -7.286053248 -6.54849805 -1.235651152
26 1 -7.036547523 -7.169253222 -2.489979622
27 1 -8.174954052 -4.671528005 0.053305717
28 1 -6.906951578 -7.169291074 -0.014365377
29 1 -7.801783929 -5.291449345 1.214824805
30 1 -7.160953566 -6.552572035 1.181120139
31 1 -8.032867442 -4.668325704 2.520231768
32 1 -7.654709158 -5.289573496 3.74056717
33 1 -7.018363124 -6.548498051 3.707105366
34 1 -6.7688574 -7.169253223 2.452776896
35 1 -7.907263928 -4.671528005 4.996062235
36 1 -6.639261455 -7.169291075 4.928391141
37 1 -7.534093805 -5.291449345 6.157581323
38 1 -6.893263442 -6.552572036 6.123876657
39 1 -8.437495415 -4.673707215 -4.918772147
40 1 -8.06005129 -5.296736227 -3.728442032
41 1 -7.427829975 -6.543173316 -3.761680449
42 1 -7.175847759 -7.165709708 -4.987100542
43 1 -7.555070498 -6.543590232 -6.17733433
44 1 -8.1855132 -5.296243608 -6.14419224
45 1 -3.258574261 4.203007634 -2.491412904
46 1 -3.511618315 3.586307521 -1.236892805
47 1 -4.156749258 2.331930645 -1.200952297
48 1 -4.540262281 1.711175473 -2.420997696
49 1 -3.132062543 4.207991155 -0.015631623
50 1 -4.408849926 1.714775764 0.054518175
51 1 -3.388278348 3.59352703 1.179973788
52 1 -4.032557781 2.334223411 1.215868181
53 1 -2.990884138 4.203007634 2.451343615
54 1 -3.243928192 3.586307521 3.705863713
55 1 -3.889059135 2.331930646 3.741804221
56 1 -4.272572158 1.711175473 2.521758822
57 1 -2.864372419 4.207991155 4.927124895
58 1 -4.141159803 1.714775765 4.997274694
59 1 -3.120588225 3.59352703 6.122730307
60 1 -3.764867657 2.334223411 6.158624699
61 1 -3.39914493 4.201264265 -4.987463554
62 1 -3.654719553 3.582782932 -3.762850369
63 1 -4.292168551 2.339074451 -3.7273259
64 1 -4.675021493 1.716538058 -4.918364549
65 1 -4.421225484 2.335928927 -6.142881408
66 1 -3.781997872 3.578727872 -6.178502203
67 1 -8.300557566 1.251674296 -2.42252475
68 1 -7.922399281 0.630426504 -1.202189349
69 1 -7.286053248 -0.62849805 -1.235651152
70 1 -7.036547523 -1.249253222 -2.489979622
71 1 -8.174954052 1.248471995 0.053305717
72 1 -6.906951578 -1.249291074 -0.014365377
73 1 -7.801783929 0.628550655 1.214824805
74 1 -7.160953566 -0.632572035 1.181120139
75 1 -8.032867442 1.251674296 2.520231768
76 1 -7.654709158 0.630426504 3.74056717
77 1 -7.018363124 -0.628498051 3.707105366
78 1 -6.7688574 -1.249253223 2.452776896
79 1 -7.907263928 1.248471995 4.996062235
80 1 -6.639261455 -1.249291075 4.928391141
81 1 -7.534093805 0.628550655 6.157581323
82 1 -6.893263442 -0.632572036 6.123876657
83 1 -8.437495415 1.246292785 -4.918772147
84 1 -8.06005129 0.623263773 -3.728442032
85 1 -7.427829975 -0.623173316 -3.761680449
86 1 -7.175847759 -1.245709708 -4.987100542
87 1 -7.555070498 -0.623590232 -6.17733433
88 1 -8.1855132 0.623756393 -6.14419224
89 1 -3.258574261 10.12300763 -2.491412904
90 1 -3.511618315 9.506307521 -1.236892805
91 1 -4.156749258 8.251930645 -1.200952297
92 1 -4.540262281 7.631175473 -2.420997696
93 1 -3.132062543 10.12799115 -0.015631623
94 1 -4.408849926 7.634775764 0.054518175
95 1 -3.388278348 9.51352703 1.179973788
96 1 -4.032557781 8.254223411 1.215868181
97 1 -2.990884138 10.12300763 2.451343615
98 1 -3.243928192 9.506307521 3.705863713
99 1 -3.889059135 8.251930646 3.741804221
100 1 -4.272572158 7.631175473 2.521758822
101 1 -2.864372419 10.12799116 4.927124895
102 1 -4.141159803 7.634775765 4.997274694
103 1 -3.120588225 9.51352703 6.122730307
104 1 -3.764867657 8.254223411 6.158624699
105 1 -3.39914493 10.12126426 -4.987463554
106 1 -3.654719553 9.502782932 -3.762850369
107 1 -4.292168551 8.259074451 -3.7273259
108 1 -4.675021493 7.636538058 -4.918364549
109 1 -4.421225484 8.255928927 -6.142881408
110 1 -3.781997872 9.498727872 -6.178502203
111 1 -8.300557566 7.171674296 -2.42252475
112 1 -7.922399281 6.550426504 -1.202189349
113 1 -7.286053248 5.29150195 -1.235651152
114 1 -7.036547523 4.670746778 -2.489979622
115 1 -8.174954052 7.168471995 0.053305717
116 1 -6.906951578 4.670708926 -0.014365377
117 1 -7.801783929 6.548550655 1.214824805
118 1 -7.160953566 5.287427965 1.181120139
119 1 -8.032867442 7.171674296 2.520231768
120 1 -7.654709158 6.550426504 3.74056717
121 1 -7.018363124 5.29150195 3.707105366
122 1 -6.7688574 4.670746777 2.452776896
123 1 -7.907263928 7.168471995 4.996062235
124 1 -6.639261455 4.670708925 4.928391141
125 1 -7.534093805 6.548550655 6.157581323
126 1 -6.893263442 5.287427964 6.123876657
127 1 -8.437495415 7.166292785 -4.918772147
128 1 -8.06005129 6.543263773 -3.728442032
129 1 -7.427829975 5.296826684 -3.761680449
130 1 -7.175847759 4.674290292 -4.987100542
131 1 -7.555070498 5.296409768 -6.17733433
132 1 -8.1855132 6.543756393 -6.14419224
133 1 4.281425739 -1.716992366 -2.491412904
134 1 4.028381685 -2.333692479 -1.236892805
135 1 3.383250742 -3.588069355 -1.200952297
136 1 2.999737719 -4.208824527 -2.420997696
137 1 4.407937457 -1.712008845 -0.015631623
138 1 3.131150074 -4.205224236 0.054518175
139 1 4.151721652 -2.32647297 1.179973788
140 1 3.507442219 -3.58577659 1.215868181
141 1 4.549115862 -1.716992366 2.451343615
142 1 4.296071809 -2.333692479 3.705863713
143 1 3.650940865 -3.588069354 3.741804221
144 1 3.267427842 -4.208824527 2.521758822
145 1 4.675627581 -1.712008845 4.927124895
146 1 3.398840197 -4.205224235 4.997274694
147 1 4.419411775 -2.32647297 6.122730307
148 1 3.775132343 -3.585776589 6.158624699
149 1 4.14085507 -1.718735735 -4.987463554
150 1 3.885280447 -2.337217068 -3.762850369
151 1 3.247831449 -3.580925549 -3.7273259
152 1 2.864978507 -4.203461942 -4.918364549
153 1 3.118774516 -3.584071073 -6.142881408
154 1 3.758002128 -2.341272128 -6.178502203
155 1 -0.760557566 -4.668325704 -2.42252475
156 1 -0.382399281 -5.289573496 -1.202189349
157 1 0.253946752 -6.54849805 -1.235651152
158 1 0.503452477 -7.169253222 -2.489979622
159 1 -0.634954052 -4.671528005 0.053305717
160 1 0.633048422 -7.169291074 -0.014365377
161 1 -0.261783929 -5.291449345 1.214824805
162 1 0.379046434 -6.552572035 1.181120139
163 1 -0.492867442 -4.668325704 2.520231768
164 1 -0.114709158 -5.289573496 3.74056717
165 1 0.521636876 -6.548498051 3.707105366
166 1 0.7711426 -7.169253223 2.452776896
167 1 -0.367263928 -4.671528005 4.996062235
168 1 0.900738546 -7.169291075 4.928391141
169 1 0.005906195 -5.291449345 6.157581323
170 1 0.646736558 -6.552572036 6.123876657
171 1 -0.897495415 -4.673707215 -4.918772147
172 1 -0.52005129 -5.296736227 -3.728442032
173 1 0.112170026 -6.543173316 -3.761680449
174 1 0.364152241 -7.165709708 -4.987100542
175 1 -0.015070498 -6.543590232 -6.17733433
176 1 -0.6455132 -5.296243608 -6.14419224
177 1 4.281425739 4.203007634 -2.491412904
178 1 4.028381685 3.586307521 -1.236892805
179 1 3.383250742 2.331930645 -1.200952297
180 1 2.999737719 1.711175473 -2.420997696
181 1 4.407937457 4.207991155 -0.015631623
182 1 3.131150074 1.714775764 0.054518175
183 1 4.151721652 3.59352703 1.179973788
184 1 3.507442219 2.334223411 1.215868181
185 1 4.549115862 4.203007634 2.451343615
186 1 4.296071809 3.586307521 3.705863713
187 1 3.650940865 2.331930646 3.741804221
188 1 3.267427842 1.711175473 2.521758822
189 1 4.675627581 4.207991155 4.927124895
190 1 3.398840197 1.714775765 4.997274694
191 1 4.419411775 3.59352703 6.122730307
192 1 3.775132343 2.334223411 6.158624699
193 1 4.14085507 4.201264265 -4.987463554
194 1 3.885280447 3.582782932 -3.762850369
195 1 3.247831449 2.339074451 -3.7273259
196 1 2.864978507 1.716538058 -4.918364549
197 1 3.118774516 2.335928927 -6.142881408
198 1 3.758002128 3.578727872 -6.178502203
199 1 -0.760557566 1.251674296 -2.42252475
200 1 -0.382399281 0.630426504 -1.202189349
201 1 0.253946752 -0.62849805 -1.235651152
202 1 0.503452477 -1.249253222 -2.489979622
203 1 -0.634954052 1.248471995 0.053305717
204 1 0.633048422 -1.249291074 -0.014365377
205 1 -0.261783929 0.628550655 1.214824805
206 1 0.379046434 -0.632572035 1.181120139
207 1 -0.492867442 1.251674296 2.520231768
208 1 -0.114709158 0.630426504 3.74056717
209 1 0.521636876 -0.628498051 3.707105366
210 1 0.7711426 -1.249253223 2.452776896
211 1 -0.367263928 1.248471995 4.996062235
212 1 0.900738546 -1.249291075 4.928391141
213 1 0.005906195 0.628550655 6.157581323
214 1 0.646736558 -0.632572036 6.123876657
215 1 -0.897495415 1.246292785 -4.918772147
216 1 -0.52005129 0.623263773 -3.728442032
217 1 0.112170026 -0.623173316 -3.761680449
218 1 0.364152241 -1.245709708 -4.987100542
219 1 -0.015070498 -0.623590232 -6.17733433
220 1 -0.6455132 0.623756393 -6.14419224
221 1 4.281425739 10.12300763 -2.491412904
222 1 4.028381685 9.506307521 -1.236892805
223 1 3.383250742 8.251930645 -1.200952297
224 1 2.999737719 7.631175473 -2.420997696
225 1 4.407937457 10.12799115 -0.015631623
226 1 3.131150074 7.634775764 0.054518175
227 1 4.151721652 9.51352703 1.179973788
228 1 3.507442219 8.254223411 1.215868181
229 1 4.549115862 10.12300763 2.451343615
230 1 4.296071809 9.506307521 3.705863713
231 1 3.650940865 8.251930646 3.741804221
232 1 3.267427842 7.631175473 2.521758822
233 1 4.675627581 10.12799116 4.927124895
234 1 3.398840197 7.634775765 4.997274694
235 1 4.419411775 9.51352703 6.122730307
236 1 3.775132343 8.254223411 6.158624699
237 1 4.14085507 10.12126426 -4.987463554
238 1 3.885280447 9.502782932 -3.762850369
239 1 3.247831449 8.259074451 -3.7273259
240 1 2.864978507 7.636538058 -4.918364549
241 1 3.118774516 8.255928927 -6.142881408
242 1 3.758002128 9.498727872 -6.178502203
243 1 -0.760557566 7.171674296 -2.42252475
244 1 -0.382399281 6.550426504 -1.202189349
245 1 0.253946752 5.29150195 -1.235651152
246 1 0.503452477 4.670746778 -2.489979622
247 1 -0.634954052 7.168471995 0.053305717
248 1 0.633048422 4.670708926 -0.014365377
249 1 -0.261783929 6.548550655 1.214824805
250 1 0.379046434 5.287427965 1.181120139
251 1 -0.492867442 7.171674296 2.520231768
252 1 -0.114709158 6.550426504 3.74056717
253 1 0.521636876 5.29150195 3.707105366
254 1 0.7711426 4.670746777 2.452776896
255 1 -0.367263928 7.168471995 4.996062235
256 1 0.900738546 4.670708925 4.928391141
257 1 0.005906195 6.548550655 6.157581323
258 1 0.646736558 5.287427964 6.123876657
259 1 -0.897495415 7.166292785 -4.918772147
260 1 -0.52005129 6.543263773 -3.728442032
261 1 0.112170026 5.296826684 -3.761680449
262 1 0.364152241 4.674290292 -4.987100542
263 1 -0.015070498 5.296409768 -6.17733433
264 1 -0.6455132 6.543756393 -6.14419224
265 1 11.82142574 -1.716992366 -2.491412904
266 1 11.56838169 -2.333692479 -1.236892805
267 1 10.92325074 -3.588069355 -1.200952297
268 1 10.53973772 -4.208824527 -2.420997696
269 1 11.94793746 -1.712008845 -0.015631623
270 1 10.67115007 -4.205224236 0.054518175
271 1 11.69172165 -2.32647297 1.179973788
272 1 11.04744222 -3.58577659 1.215868181
273 1 12.08911586 -1.716992366 2.451343615
274 1 11.83607181 -2.333692479 3.705863713
275 1 11.19094087 -3.588069354 3.741804221
276 1 10.80742784 -4.208824527 2.521758822
277 1 12.21562758 -1.712008845 4.927124895
278 1 10.9388402 -4.205224235 4.997274694
279 1 11.95941178 -2.32647297 6.122730307
280 1 11.31513234 -3.585776589 6.158624699
281 1 11.68085507 -1.718735735 -4.987463554
282 1 11.42528045 -2.337217068 -3.762850369
283 1 10.78783145 -3.580925549 -3.7273259
284 1 10.40497851 -4.203461942 -4.918364549
285 1 10.65877452 -3.584071073 -6.142881408
286 1 11.29800213 -2.341272128 -6.178502203
287 1 6.779442435 -4.668325704 -2.42252475
288 1 7.157600719 -5.289573496 -1.202189349
289 1 7.793946752 -6.54849805 -1.235651152
290 1 8.043452477 -7.169253222 -2.489979622
291 1 6.905045948 -4.671528005 0.053305717
292 1 8.173048422 -7.169291074 -0.014365377
293 1 7.278216071 -5.291449345 1.214824805
294 1 7.919046434 -6.552572035 1.181120139
295 1 7.047132558 -4.668325704 2.520231768
296 1 7.425290842 -5.289573496 3.74056717
297 1 8.061636876 -6.548498051 3.707105366
298 1 8.3111426 -7.169253223 2.452776896
299 1 7.172736072 -4.671528005 4.996062235
300 1 8.440738546 -7.169291075 4.928391141
301 1 7.545906195 -5.291449345 6.157581323
302 1 8.186736558 -6.552572036 6.123876657
303 1 6.642504585 -4.673707215 -4.918772147
304 1 7.01994871 -5.296736227 -3.728442032
305 1 7.652170026 -6.543173316 -3.761680449
306 1 7.904152241 -7.165709708 -4.987100542
307 1 7.524929502 -6.543590232 -6.17733433
308 1 6.8944868 -5.296243608 -6.14419224
309 1 11.82142574 4.203007634 -2.491412904
310 1 11.56838169 3.586307521 -1.236892805
311 1 10.92325074 2.331930645 -1.200952297
312 1 10.53973772 1.711175473 -2.420997696
313 1 11.94793746 4.207991155 -0.015631623
314 1 10.67115007 1.714775764 0.054518175
315 1 11.69172165 3.59352703 1.179973788
316 1 11.04744222 2.334223411 1.215868181
317 1 12.08911586 4.203007634 2.451343615
318 1 11.83607181 3.586307521 3.705863713
319 1 11.19094087 2.331930646 3.741804221
320 1 10.80742784 1.711175473 2.521758822
321 1 12.21562758 4.207991155 4.927124895
322 1 10.9388402 1.714775765 4.997274694
323 1 11.95941178 3.59352703 6.122730307
324 1 11.31513234 2.334223411 6.158624699
325 1 11.68085507 4.201264265 -4.987463554
326 1 11.42528045 3.582782932 -3.762850369
327 1 10.78783145 2.339074451 -3.7273259
328 1 10.40497851 1.716538058 -4.918364549
329 1 10.65877452 2.335928927 -6.142881408
330 1 11.29800213 3.578727872 -6.178502203
331 1 6.779442435 1.251674296 -2.42252475
332 1 7.157600719 0.630426504 -1.202189349
333 1 7.793946752 -0.62849805 -1.235651152
334 1 8.043452477 -1.249253222 -2.489979622
335 1 6.905045948 1.248471995 0.053305717
336 1 8.173048422 -1.249291074 -0.014365377
337 1 7.278216071 0.628550655 1.214824805
338 1 7.919046434 -0.632572035 1.181120139
339 1 7.047132558 1.251674296 2.520231768
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4.61786000000000 1.52704000000000 30.8793000000000
}
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"
}
ElectricField = {
PointCharges = {
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}
}
}
Filling = Fermi {
Temperature [Kelvin] = 0.0
}
KPointsAndWeights = supercellfolding {
1 0 0
0 1 0
0 0 1
0.1 0.1 0.1
}
}
Options {
WriteDetailedXML = Yes
WriteEigenvectors = Yes
}
ParserOptions {
ParserVersion = 4
}
Regards
Mahesh Bhatt
University of Warwick
UK
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