[DFTB-Plus-User] Regarding PDOS Calculations
Bhatt, Mahesh
M.D.Bhatt at warwick.ac.uk
Wed May 8 20:04:25 CEST 2013
Hi all,
I tried to calculate the DOS projected on pentacene and C60; but I am confused with some input parameters:
My input is as follows:
Geometry = GenFormat {
1224 S
C H
1 1 -3.2502666 -1.70540032 -2.49477122
2 1 -3.50216983 -2.31774597 -1.24200601
3 1 -4.16890684 -3.60370254 -1.20569683
4 1 -4.55355447 -4.21702292 -2.42381109
5 1 -3.11810702 -1.70343484 -0.03440192
6 1 -4.42096085 -4.21700572 0.03664543
7 1 -3.36902815 -2.31761922 1.20782306
8 1 -4.03553421 -3.60334803 1.24418026
9 1 -2.98417999 -1.70485149 2.42705398
10 1 -3.2385531 -2.31833991 3.65784349
11 1 -3.90309128 -3.60021461 3.69407005
12 1 -4.28606826 -4.2158254 2.49809028
13 1 -2.85612827 -1.7037552 4.89565558
14 1 -4.15402415 -4.21171299 4.96649787
15 1 -3.1168224 -2.32256425 6.09211007
16 1 -3.77119247 -3.58945966 6.12778216
17 1 -3.38410309 -1.70829409 -4.96112745
18 1 -3.63466105 -2.32096365 -3.69002963
19 1 -4.29997504 -3.60215448 -3.65383746
20 1 -4.6855766 -4.21592547 -4.89012289
21 1 -4.42668281 -3.59525387 -6.08619031
22 1 -3.77053703 -2.32952441 -6.1219627
23 1 -8.31607959 -4.66003899 -2.42449517
24 1 -7.93536343 -5.27508701 -1.20605384
25 1 -7.27521448 -6.56446364 -1.24168193
26 1 -7.02700043 -7.17902739 -2.49413504
27 1 -8.18473118 -4.65980884 0.03589954
28 1 -6.89429707 -7.17982523 -0.03365955
29 1 -7.80246521 -5.27475723 1.24379059
30 1 -7.14233052 -6.5637977 1.2082259
31 1 -8.05011412 -4.66039244 2.49732523
32 1 -7.67066336 -5.27725776 3.69372244
33 1 -7.01200515 -6.56219016 3.6582494
34 1 -6.76068814 -7.17784073 2.42785092
35 1 -7.91991075 -4.66409609 4.96576415
36 1 -6.63185684 -7.17715977 4.89648639
37 1 -7.54001993 -5.28728307 6.12750036
38 1 -6.88994706 -6.55641113 6.09251318
39 1 -8.44692985 -4.66151417 -4.89106499
40 1 -8.06567245 -5.27684569 -3.65421034
41 1 -7.40800388 -6.562005 -3.68972191
42 1 -7.16122832 -7.177308 -4.96029115
43 1 -7.54362324 -6.55446214 -6.12157873
44 1 -8.19169174 -5.28455007 -6.08671076
45 1 -3.25026603 4.21460046 -2.49476966
46 1 -3.5021685 3.60225532 -1.2420043
47 1 -4.16890521 2.3162986 -1.2056959
48 1 -4.55355387 1.70297827 -2.42381044
49 1 -3.11810427 4.21656799 -0.03440088
50 1 -4.42095731 1.70299725 0.03664731
51 1 -3.36902389 3.60238813 1.20782615
52 1 -4.03553133 2.3166598 1.24418064
53 1 -2.98417453 4.21516367 2.42705556
54 1 -3.23855132 3.60168636 3.65785052
55 1 -3.90309645 2.31981562 3.69406688
56 1 -4.28606991 1.70419296 2.49809257
57 1 -2.85612361 4.21626686 4.89566928
58 1 -4.15399854 1.70830521 4.96648938
59 1 -3.1167815 3.59744336 6.09212848
60 1 -3.77112023 2.33052791 6.12777135
61 1 -3.3841027 4.2117061 -4.96112613
62 1 -3.6346605 3.59903694 -3.69002815
63 1 -4.29997467 2.31784616 -3.65383719
64 1 -4.68557624 1.704075 -4.89012299
65 1 -4.42668244 2.32474645 -6.08619052
66 1 -3.77053658 3.59047593 -6.12196162
67 1 -8.31607035 1.25994753 -2.42445468
68 1 -7.9353554 0.6449027 -1.20599813
69 1 -7.27520561 -0.6444735 -1.24161256
70 1 -7.02699906 -1.25902414 -2.49408402
71 1 -8.18471222 1.2601594 0.03597128
72 1 -6.89428975 -1.25983147 -0.03357367
73 1 -7.80244 0.64520434 1.24387294
74 1 -7.14230423 -0.64383584 1.20834546
75 1 -8.05006534 1.25953705 2.49742463
76 1 -7.67060893 0.64267715 3.69383428
77 1 -7.01194539 -0.64226303 3.65845391
78 1 -6.76065792 -1.2578769 2.42800214
79 1 -7.91990032 1.25587144 4.96584565
80 1 -6.63182708 -1.25718199 4.89678347
81 1 -7.54007346 0.63272364 6.1276186
82 1 -6.88997201 -0.63639636 6.09282446
83 1 -8.44692592 1.25848029 -4.89104651
84 1 -8.06566903 0.64315109 -3.65418066
85 1 -7.4079997 -0.64200905 -3.68968317
86 1 -7.16122786 -1.25730604 -4.96026403
87 1 -7.54362089 -0.63446444 -6.12155816
88 1 -8.19169021 0.63544855 -6.08669747
89 1 -3.25026653 10.13460018 -2.49477349
90 1 -3.50216946 9.52225389 -1.24200914
91 1 -4.16890582 8.23629694 -1.20570016
92 1 -4.55355485 7.6229768 -2.42381346
93 1 -3.11810573 10.13656543 -0.03440586
94 1 -4.42095891 7.62299265 0.0366413
95 1 -3.36902803 9.52238119 1.20781819
96 1 -4.03553596 8.23665323 1.24417507
97 1 -2.98418242 10.13515171 2.42704813
98 1 -3.23856759 9.52166856 3.65783688
99 1 -3.90311622 8.2397997 3.6940628
100 1 -4.28608271 7.62418174 2.49808457
101 1 -2.85614009 10.13625144 4.89564818
102 1 -4.15400145 7.62827621 4.96648623
103 1 -3.11678298 9.51741583 6.09209944
104 1 -3.7710943 8.25048934 6.12776572
105 1 -3.38410283 10.13170604 -4.96112861
106 1 -3.63466101 9.51903633 -3.69003137
107 1 -4.29997517 8.23784564 -3.65383928
108 1 -4.68557664 7.62407439 -4.89012413
109 1 -4.42668263 8.24474614 -6.08619127
110 1 -3.77053687 9.51047554 -6.12196359
111 1 -8.31608046 7.17996181 -2.42450212
112 1 -7.93536411 6.56491204 -1.20606326
113 1 -7.27521476 5.27553546 -1.24169111
114 1 -7.02699998 4.66097086 -2.49414166
115 1 -8.18473303 7.18019086 0.03588835
116 1 -6.89429642 4.66017092 -0.03367153
117 1 -7.80246318 6.5652398 1.24377517
118 1 -7.14232934 5.27619867 1.20821153
119 1 -8.05010676 7.17960604 2.49730733
120 1 -7.67064893 6.56273632 3.69369721
121 1 -7.01199557 5.27780174 3.65822897
122 1 -6.7606839 4.66215043 2.42783226
123 1 -7.91992051 7.1758881 4.9657332
124 1 -6.63184554 4.66282835 4.89646306
125 1 -7.54006046 6.55268023 6.12746328
126 1 -6.88995798 5.28356943 6.09248756
127 1 -8.44693031 7.17848621 -4.8910686
128 1 -8.06567255 6.56315395 -3.65421568
129 1 -7.40800411 5.27799471 -3.68972664
130 1 -7.16122824 4.66269125 -4.96029412
131 1 -7.54362339 5.28553774 -6.1215808
132 1 -8.19169185 6.55544966 -6.08671348
133 1 4.28973068 -1.70541554 -2.49468399
134 1 4.03783732 -2.31774528 -1.24188701
135 1 3.37109997 -3.60370092 -1.20557569
136 1 2.98645916 -4.21700595 -2.4237237
137 1 4.42189032 -1.70345576 -0.03425231
138 1 3.11906044 -4.2169772 0.03679934
139 1 4.17098551 -2.31761235 1.20801694
140 1 3.50448113 -3.60333987 1.24437695
141 1 4.55582526 -1.70486981 2.42729156
142 1 4.30149089 -2.31830684 3.65815237
143 1 3.6369523 -3.60019835 3.69437762
144 1 3.25398063 -4.21577647 2.49833857
145 1 4.68392396 -1.70371273 4.89601378
146 1 3.38600367 -4.21166241 4.9668644
147 1 4.42321169 -2.32249555 6.09251833
148 1 3.76880441 -3.58936669 6.12817303
149 1 4.15589573 -1.70830089 -4.96108408
150 1 3.90534312 -2.32096235 -3.68996475
151 1 3.24002846 -3.60215477 -3.65377258
152 1 2.8544297 -4.21591788 -4.89008064
153 1 3.11331864 -3.59525445 -6.08615932
154 1 3.76946539 -2.3295232 -6.1219308
155 1 -0.77608037 -4.66003822 -2.42450269
156 1 -0.39536402 -5.27508805 -1.20606395
157 1 0.26478535 -6.56446462 -1.24169174
158 1 0.51300014 -7.17902929 -2.49414217
159 1 -0.64473286 -4.65980922 0.03588759
160 1 0.64570371 -7.17982935 -0.03367229
161 1 -0.26246301 -5.27476057 1.24377416
162 1 0.39767092 -6.56380163 1.2082107
163 1 -0.51010657 -4.6603946 2.49730623
164 1 -0.13064888 -5.27726497 3.6936956
165 1 0.5280045 -6.5621995 3.65822778
166 1 0.77931625 -7.17785048 2.42783111
167 1 -0.3799188 -4.66411229 4.96573115
168 1 0.90815416 -7.17717338 4.89646166
169 1 -0.00005708 -5.28731944 6.1274607
170 1 0.65004362 -6.55643108 6.09248588
171 1 -0.90693017 -4.66151384 -4.89106894
172 1 -0.52567246 -5.27684615 -3.65421614
173 1 0.13199598 -6.56200536 -3.68972706
174 1 0.37877193 -7.17730885 -4.96029438
175 1 -0.00362324 -6.55446234 -6.12158101
176 1 -0.6516917 -5.28455044 -6.08671375
177 1 4.28973388 4.21460138 -2.4947778
178 1 4.03783039 3.60225472 -1.24201506
179 1 3.37109372 2.31629786 -1.20570699
180 1 2.98644477 1.70297631 -2.42381848
181 1 4.4218949 4.2165683 -0.03441349
182 1 3.11903987 1.70299326 0.036633
183 1 4.17097278 3.60238422 1.20780919
184 1 3.50446543 2.31665581 1.24416358
185 1 4.55582107 4.21515741 2.4270369
186 1 4.30143987 3.60167187 3.65782391
187 1 3.63689548 2.31980133 3.69404315
188 1 3.25392346 1.70418176 2.49807016
189 1 4.68386699 4.21625231 4.89563641
190 1 3.38599024 1.70828299 4.96646044
191 1 4.42320409 3.59742127 6.0920852
192 1 3.76886831 2.330508 6.12773912
193 1 4.15589715 4.21170651 -4.96113054
194 1 3.90533891 3.59903652 -3.69003446
195 1 3.24002491 2.31784588 -3.65384309
196 1 2.85442318 1.70407417 -4.89012672
197 1 3.11331733 2.32474631 -6.08619328
198 1 3.76946301 3.59047564 -6.12196502
199 1 -0.77607974 1.25996083 -2.42449878
200 1 -0.39536351 0.64491157 -1.20605862
201 1 0.26478589 -0.64446492 -1.2416865
202 1 0.51300008 -1.25902894 -2.49413816
203 1 -0.64473137 1.26018885 0.03589437
204 1 0.64570439 -1.25982925 -0.03366623
205 1 -0.26246171 0.64523729 1.24378221
206 1 0.39767185 -0.64380393 1.20821889
207 1 -0.51010374 1.25959981 2.49731665
208 1 -0.13064701 0.64272734 3.69370669
209 1 0.52800499 -0.64220813 3.65824082
210 1 0.7793163 -1.25785458 2.42784034
211 1 -0.37991502 1.2558774 4.96574413
212 1 0.90816306 -1.25717735 4.8964775
213 1 -0.00004659 0.63267546 6.12747511
214 1 0.65006495 -0.6364321 6.09250537
215 1 -0.90692992 1.2584858 -4.89106707
216 1 -0.52567228 0.64315376 -3.65421321
217 1 0.13199614 -0.64200558 -3.68972389
218 1 0.37877185 -1.25730867 -4.96029217
219 1 -0.00362315 -0.63446246 -6.12157929
220 1 -0.65169165 0.63544956 -6.08671236
221 1 4.28973393 10.13460128 -2.49477798
222 1 4.03783055 9.52225459 -1.24201528
223 1 3.3710938 8.23629774 -1.20570718
224 1 2.98644472 7.62297625 -2.42381864
225 1 4.4218949 10.13656813 -0.03441362
226 1 3.11903979 7.62299309 0.03663289
227 1 4.17097317 9.52238386 1.20780898
228 1 3.50446574 8.23665543 1.24416343
229 1 4.55582084 10.1351572 2.4270368
230 1 4.3014397 9.52167167 3.65782375
231 1 3.63689508 8.23980109 3.69404333
232 1 3.25392322 7.62418154 2.49807019
233 1 4.68386586 10.13625268 4.89563628
234 1 3.38598851 7.62828338 4.96646077
235 1 4.42320336 9.5174209 6.09208489
236 1 3.76886708 8.25050774 6.12773955
237 1 4.15589726 10.13170642 -4.96113073
238 1 3.90533899 9.51903647 -3.69003469
239 1 3.24002494 8.23784586 -3.65384331
240 1 2.8544232 7.62407416 -4.89012689
241 1 3.11331741 8.24474629 -6.08619346
242 1 3.76946311 9.51047556 -6.12196522
243 1 -0.77607152 7.1799533 -2.42442199
244 1 -0.39536387 6.56492152 -1.20595262
245 1 0.26478458 5.27554554 -1.24159438
246 1 0.51299437 4.66098997 -2.49407089
247 1 -0.64472666 7.18018767 0.03602593
248 1 0.64568854 4.66021001 -0.03354685
249 1 -0.26247324 6.56527836 1.24396352
250 1 0.39765836 5.27623874 1.20836138
251 1 -0.51009835 7.17963764 2.497543
252 1 -0.13065023 6.56282949 3.69401113
253 1 0.52800144 5.27788331 3.65844663
254 1 0.77929045 4.66224121 2.42801686
255 1 -0.37991457 7.17590985 4.96615774
256 1 0.90814886 4.66285739 4.89666542
257 1 -0.00009418 6.55261644 6.12791538
258 1 0.65000234 5.28350882 6.09273647
259 1 -0.90692596 7.17848175 -4.89102735
260 1 -0.52567154 6.56315821 -3.65415492
261 1 0.1319971 5.27799768 -3.68967498
262 1 0.37876942 4.66269922 -4.96026096
263 1 -0.00362276 5.28553877 -6.12155699
264 1 -0.65169162 6.55545221 -6.08668231
265 1 11.82973426 -1.70540412 -2.49472067
266 1 11.57783992 -2.31773792 -1.24193727
267 1 10.9111023 -3.60369413 -1.20564051
268 1 10.52645439 -4.21700995 -2.42377019
269 1 11.96190263 -1.70343229 -0.03431678
270 1 10.6590609 -4.21697772 0.03671755
271 1 11.71099547 -2.31758464 1.20794079
272 1 11.04448747 -3.60331251 1.24426434
273 1 12.09583428 -1.70481352 2.42720288
274 1 11.84146654 -2.31825574 3.65804418
275 1 11.17691968 -3.60013578 3.6941873
276 1 10.79395998 -4.21575133 2.49819244
277 1 12.2238966 -1.70373586 4.89594166
278 1 10.92600284 -4.2116906 4.9665878
279 1 11.96325591 -2.32263157 6.09240533
280 1 11.30888953 -3.58953532 6.12790394
281 1 11.69589735 -1.70829643 -4.96110091
282 1 11.44534295 -2.32096005 -3.68999143
283 1 10.78002814 -3.6021517 -3.65380751
284 1 10.39442734 -4.21592031 -4.89010424
285 1 10.65331882 -3.59525288 -6.0861769
286 1 11.30946541 -2.32952249 -6.12194272
287 1 6.76391973 -4.66003798 -2.42450263
288 1 7.14463616 -5.27508778 -1.20606393
289 1 7.80478552 -6.56446436 -1.24169178
290 1 8.05300027 -7.17902904 -2.49414218
291 1 6.89526719 -4.65980891 0.03588762
292 1 8.18570392 -7.17982907 -0.03367234
293 1 7.27753717 -5.27476017 1.24377416
294 1 7.93767119 -6.56380122 1.20821057
295 1 7.02989332 -4.66039416 2.49730621
296 1 7.40935137 -5.27726416 3.69369568
297 1 8.06800522 -6.5621985 3.65822753
298 1 8.31931669 -7.17784983 2.42783103
299 1 7.16008095 -4.66411145 4.96573119
300 1 8.44815481 -7.17717235 4.89646146
301 1 7.53994384 -5.28731792 6.12746069
302 1 8.19004416 -6.55642963 6.09248539
303 1 6.63306991 -4.66151366 -4.89106891
304 1 7.01432773 -5.27684588 -3.65421611
305 1 7.67199615 -6.56200509 -3.68972708
306 1 7.91877195 -7.1773086 -4.96029441
307 1 7.53637683 -6.55446209 -6.12158107
308 1 6.8883084 -5.2845502 -6.08671376
309 1 11.82973402 4.21460126 -2.49477786
310 1 11.57783052 3.60225457 -1.24201513
311 1 10.91109378 2.31629775 -1.20570699
312 1 10.52644477 1.70297617 -2.42381846
313 1 11.96189508 4.21656812 -0.03441363
314 1 10.65903991 1.70299311 0.03663295
315 1 11.71097296 3.60238398 1.20780903
316 1 11.04446559 2.31665561 1.24416351
317 1 12.09582103 4.21515724 2.42703671
318 1 11.84143985 3.60167157 3.65782365
319 1 11.17689565 2.31980095 3.69404313
320 1 10.79392347 1.70418152 2.49807007
321 1 12.22386706 4.216252 4.8956361
322 1 10.92598982 1.70828284 4.96646042
323 1 11.96320512 3.5974201 6.09208473
324 1 11.30886857 2.33050713 6.12773934
325 1 11.69589729 4.21170646 -4.96113053
326 1 11.44533903 3.59903639 -3.69003447
327 1 10.78002496 2.31784577 -3.65384304
328 1 10.39442312 1.70407403 -4.89012665
329 1 10.65331733 2.32474622 -6.08619316
330 1 11.30946307 3.59047554 -6.12196494
331 1 6.76391974 1.25996195 -2.42450257
332 1 7.14463608 0.64491214 -1.20606385
333 1 7.80478534 -0.64446445 -1.2416917
334 1 8.05300016 -1.25902914 -2.49414211
335 1 6.89526731 1.26019095 0.03588766
336 1 8.18570376 -1.25982922 -0.03367227
337 1 7.27753704 0.64523962 1.24377424
338 1 7.93767077 -0.64380151 1.20821073
339 1 7.02989361 1.25960561 2.49730627
340 1 7.40935165 0.64273552 3.69369562
341 1 8.0680049 -0.64219901 3.6582279
342 1 8.31931648 -1.25785013 2.42783122
343 1 7.16008229 1.25588848 4.9657311
344 1 8.4481551 -1.25717246 4.8964618
345 1 7.53994484 0.63268174 6.1274606
346 1 8.19004456 -0.63643024 6.09248595
347 1 6.63306985 1.25848632 -4.89106885
348 1 7.01432767 0.64315409 -3.65421602
349 1 7.67199606 -0.64200514 -3.68972698
350 1 7.91877184 -1.25730868 -4.96029433
351 1 7.53637673 -0.63446214 -6.12158098
352 1 6.8883083 0.63544979 -6.08671371
353 1 11.82973325 10.13459825 -2.49476584
354 1 11.57783083 9.52225346 -1.24199866
355 1 10.91109376 8.23629697 -1.20569129
356 1 10.52644613 7.62297749 -2.42380674
357 1 11.96189287 10.13656222 -0.03439191
358 1 10.65904006 7.62299386 0.03665142
359 1 11.71097135 9.52237787 1.20783487
360 1 11.04446465 8.23664913 1.24418863
361 1 12.09581536 10.13513982 2.42707135
362 1 11.84143618 9.52164707 3.65785999
363 1 11.17689593 8.23977381 3.694083
364 1 10.79392553 7.62416891 2.49809752
365 1 12.22385746 10.13621435 4.89568205
366 1 10.92596917 7.62826543 4.96651002
367 1 11.96317588 9.51739402 6.09213575
368 1 11.3088104 8.25049105 6.12780849
369 1 11.69589692 10.13170514 -4.9611251
370 1 11.44533933 9.51903604 -3.69002589
371 1 10.78002526 8.23784517 -3.65383397
372 1 10.39442385 7.62407472 -4.89012042
373 1 10.65331741 8.24474583 -6.08618843
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1137 2 6.13152654 8.15669263 -4.86534894
1138 2 8.41944403 3.68389438 -4.98847923
1139 2 7.7259121 4.80665814 -7.09239305
1140 2 6.59366625 7.03346093 -7.03131404
1141 2 19.87659408 -0.72999026 -2.52741161
1142 2 17.56090988 -5.19353127 -2.40090062
1143 2 20.00712056 -0.72612965 -0.06180013
1144 2 17.69153068 -5.19314763 0.06424905
1145 2 20.14229782 -0.72855742 2.39867287
1146 2 17.82779942 -5.19249468 2.52526094
1147 2 20.27100827 -0.72836195 4.87197377
1148 2 17.96103593 -5.18799916 4.99814368
1149 2 18.65487905 -4.06504068 7.09894715
1150 2 19.79730765 -1.84466618 7.03657197
1151 2 19.74294838 -0.7329976 -4.99018847
1152 2 17.4263339 -5.19088125 -4.86355182
1153 2 17.89526604 -4.07174731 -7.0305467
1154 2 19.0422055 -1.85250996 -7.09307158
1155 2 13.8035448 -3.68099263 -2.40218567
1156 2 16.09485204 -8.15721104 -2.52617882
1157 2 13.93248219 -3.68123859 0.0634307
1158 2 16.22622044 -8.15959266 -0.06096493
1159 2 14.0686796 -3.68129324 2.52392019
1160 2 16.36099277 -8.15677653 2.40007867
1161 2 14.19857284 -3.6859442 4.99679066
1162 2 16.49176853 -8.15432298 4.87349062
1163 2 16.02274394 -7.03459001 7.03729237
1164 2 14.88698284 -4.81073377 7.0984936
1165 2 13.67152377 -3.6833024 -4.8653586
1166 2 15.9594466 -8.15611123 -4.98848847
1167 2 15.26591271 -7.03334516 -7.09241352
1168 2 14.13366391 -4.80653671 -7.03133637
1169 2 19.87659365 5.19000829 -2.52740614
1170 2 17.560912 0.726472 -2.40089652
1171 2 20.00712035 5.19386944 -0.06178622
1172 2 17.69153556 0.72685986 0.06426121
1173 2 20.14230618 5.19145094 2.39869773
1174 2 17.827809 0.72752537 2.52529261
1175 2 20.27099972 5.19166838 4.87202744
1176 2 17.96106319 0.73202105 4.99818881
1177 2 18.6548672 1.85496296 7.09898695
1178 2 19.79711576 4.07542755 7.03672468
1179 2 19.74294834 5.18700199 -4.99018673
1180 2 17.42633461 0.72911968 -4.86355063
1181 2 17.89526656 1.84825342 -7.03054437
1182 2 19.04220567 4.06748998 -7.09306759
1183 2 13.8035459 2.23900514 -2.40218547
1184 2 16.09485274 -2.23721208 -2.52617664
1185 2 13.93248598 2.23875446 0.06343252
1186 2 16.2262226 -2.23959763 -0.06096056
1187 2 14.06869152 2.23867865 2.5239318
1188 2 16.36100735 -2.23679751 2.40008002
1189 2 14.19860126 2.23403088 4.9967915
1190 2 16.49176126 -2.23437783 4.87351473
1191 2 16.02241728 -1.11467563 7.03744878
1192 2 14.88692464 1.10920811 7.09844383
1193 2 13.67152394 2.23669706 -4.86535845
1194 2 15.95944688 -2.2361115 -4.98848759
1195 2 15.26591306 -1.11334552 -7.09241117
1196 2 14.13366416 1.11346275 -7.03133689
1197 2 19.87658597 11.10999176 -2.52738904
1198 2 17.56091503 6.64647582 -2.40087192
1199 2 20.00710241 11.11382839 -0.06173475
1200 2 17.69153581 6.64685443 0.06432346
1201 2 20.14225591 11.11134613 2.39882556
1202 2 17.82778524 6.64746318 2.5254131
1203 2 20.2709927 11.11159299 4.87211679
1204 2 17.96103303 6.65196426 4.99852499
1205 2 18.65513982 7.77539089 7.09987653
1206 2 19.7973814 9.99546428 7.03673575
1207 2 19.74294595 11.10699689 -4.9901823
1208 2 17.42633575 6.64912147 -4.86354327
1209 2 17.89526746 7.76825323 -7.03052521
1210 2 19.04220413 9.98748609 -7.0930597
1211 2 13.80354414 8.15900832 -2.4021892
1212 2 16.094853 3.68278662 -2.52618177
1213 2 13.93248149 8.15876181 0.06342155
1214 2 16.22622258 3.68040183 -0.06097384
1215 2 14.06868492 8.15869714 2.52390558
1216 2 16.36099831 3.68320707 2.40005352
1217 2 14.19857928 8.15402974 4.99676577
1218 2 16.49178641 3.68564598 4.87344656
1219 2 16.02277443 4.80541581 7.03726958
1220 2 14.88697079 7.02921027 7.09840646
1221 2 13.67152343 8.15669802 -4.86535952
1222 2 15.95944688 3.68388813 -4.98848922
1223 2 15.26591283 4.80665444 -7.09241495
1224 2 14.13366366 7.03346344 -7.03133896
0.000000 0.000000 0.000000
30.1600000000000 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 17.7600000000000 0.000000000000000E+000
2.30893000000000 0.763520000000000 35.4396500000000
}
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
}
}
Analysis {
ProjectStates = {
Region = {
Atoms = 529:888
}
Region = {
Atoms = C
ShellResolved = Yes
Label = "dos_c"
}
}
}
Now, my confusion is:
1. Do I apply momentum and psuedopotential files both for C and H atoms; however, C60 contains only C atoms?
2. How can I calculate the PDOS of both C and H in case of pentacene; as it is not given clearly in manual? If I calculate theseparate PDOS for C and H, then what will be the answer of Question 1 here again?
I got the similar (exactly same) PDOS for both C60 and Pentacene due to may be above confusion. Please do make clear it and how can we increase the broadening used to represent the PDOS in DFTB+?
Regards
Mahesh Bhatt
University of Warwick
UK
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