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|
#
# multiply connected carbon nanotube
#
System.CurrrentDirectory ./ # default=./
System.Name MCCN
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 0 # default=1 (1-3)
#
# Definition of Atomic Species
#
Species.Number 1
<Definition.of.Atomic.Species
C C5.0-s2p1 C_CA13
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 564
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 C 4.02841 -0.56616 -22.17392 2.0 2.0
2 C 2.50451 3.20563 -22.17392 2.0 2.0
3 C -1.52390 3.77178 -22.17392 2.0 2.0
4 C -4.02841 0.56616 -22.17392 2.0 2.0
5 C -2.50451 -3.20563 -22.17392 2.0 2.0
6 C 1.52390 -3.77178 -22.17392 2.0 2.0
7 C 3.97910 0.84578 -22.17392 2.0 2.0
8 C 1.25708 3.86890 -22.17392 2.0 2.0
9 C -2.72202 3.02311 -22.17392 2.0 2.0
10 C -3.97910 -0.84579 -22.17392 2.0 2.0
11 C -1.25708 -3.86890 -22.17392 2.0 2.0
12 C 2.72202 -3.02311 -22.17392 2.0 2.0
13 C 3.87834 1.58785 -21.01044 2.0 2.0
14 C 0.54990 4.07414 -20.97555 2.0 2.0
15 C -3.19878 2.54692 -20.94554 2.0 2.0
16 C -3.87844 -1.58796 -21.01050 2.0 2.0
17 C -0.54992 -4.07404 -20.97556 2.0 2.0
18 C 3.19890 -2.54687 -20.94558 2.0 2.0
19 C 3.12016 2.79184 -20.99952 2.0 2.0
20 C -0.88064 3.96937 -20.93167 2.0 2.0
21 C -3.92799 1.31173 -21.00289 2.0 2.0
22 C -3.12007 -2.79178 -20.99945 2.0 2.0
23 C 0.88068 -3.96924 -20.93167 2.0 2.0
24 C 3.92802 -1.31166 -21.00286 2.0 2.0
25 C 4.12131 -0.56421 -19.79600 2.0 2.0
26 C 2.56421 3.27470 -19.76752 2.0 2.0
27 C -1.52515 3.76778 -19.69319 2.0 2.0
28 C -4.12132 0.56422 -19.79612 2.0 2.0
29 C -2.56427 -3.27459 -19.76735 2.0 2.0
30 C 1.52519 -3.76772 -19.69320 2.0 2.0
31 C 4.09238 0.86269 -19.79927 2.0 2.0
32 C 1.28705 3.90840 -19.74613 2.0 2.0
33 C -2.73475 3.03700 -19.71072 2.0 2.0
34 C -4.09248 -0.86264 -19.79937 2.0 2.0
35 C -1.28696 -3.90839 -19.74603 2.0 2.0
36 C 2.73484 -3.03694 -19.71092 2.0 2.0
37 C 3.86768 1.56117 -18.57632 2.0 2.0
38 C 0.59423 4.00498 -18.48836 2.0 2.0
39 C -3.24206 2.48811 -18.50788 2.0 2.0
40 C -3.86773 -1.56112 -18.57640 2.0 2.0
41 C -0.59429 -4.00500 -18.48826 2.0 2.0
42 C 3.24219 -2.48811 -18.50794 2.0 2.0
43 C 3.09659 2.75537 -18.54607 2.0 2.0
44 C -0.82190 3.93952 -18.46442 2.0 2.0
45 C -3.94136 1.25550 -18.56221 2.0 2.0
46 C -3.09653 -2.75538 -18.54598 2.0 2.0
47 C 0.82187 -3.93960 -18.46444 2.0 2.0
48 C 3.94144 -1.25534 -18.56211 2.0 2.0
49 C 4.14494 -0.54681 -17.35783 2.0 2.0
50 C 2.56947 3.20368 -17.29736 2.0 2.0
51 C -1.50129 3.68836 -17.23755 2.0 2.0
52 C -4.14491 0.54678 -17.35796 2.0 2.0
53 C -2.56946 -3.20357 -17.29725 2.0 2.0
54 C 1.50124 -3.68843 -17.23768 2.0 2.0
55 C 4.10931 0.87194 -17.36446 2.0 2.0
56 C 1.28951 3.81821 -17.25546 2.0 2.0
57 C -2.73117 2.97416 -17.27273 2.0 2.0
58 C -4.10936 -0.87189 -17.36459 2.0 2.0
59 C -1.28950 -3.81815 -17.25534 2.0 2.0
60 C 2.73113 -2.97411 -17.27275 2.0 2.0
61 C 3.93612 1.55885 -16.13890 2.0 2.0
62 C 0.59875 3.89096 -16.00199 2.0 2.0
63 C -3.26055 2.45198 -16.06967 2.0 2.0
64 C -3.93623 -1.55889 -16.13909 2.0 2.0
65 C -0.59879 -3.89096 -16.00184 2.0 2.0
66 C 3.26050 -2.45197 -16.06966 2.0 2.0
67 C 3.13130 2.72320 -16.08494 2.0 2.0
68 C -0.81838 3.82437 -15.99288 2.0 2.0
69 C -3.99974 1.24392 -16.13368 2.0 2.0
70 C -3.13113 -2.72312 -16.08490 2.0 2.0
71 C 0.81840 -3.82457 -15.99288 2.0 2.0
72 C 3.99956 -1.24388 -16.13357 2.0 2.0
73 C 4.26404 -0.54370 -14.93871 2.0 2.0
74 C -4.26405 0.54361 -14.93882 2.0 2.0
75 C 4.23332 0.87054 -14.94173 2.0 2.0
76 C -4.23325 -0.87064 -14.94183 2.0 2.0
77 C 2.59668 3.13129 -14.82419 2.0 2.0
78 C -2.59663 -3.13127 -14.82412 2.0 2.0
79 C 2.75320 -2.90132 -14.81550 2.0 2.0
80 C -2.75320 2.90122 -14.81549 2.0 2.0
81 C 1.49946 -3.56292 -14.76383 2.0 2.0
82 C -1.49942 3.56275 -14.76385 2.0 2.0
83 C 1.29452 3.68986 -14.76826 2.0 2.0
84 C -1.29455 -3.68986 -14.76810 2.0 2.0
85 C 4.14544 -1.23735 -13.71170 2.0 2.0
86 C -4.14544 1.23722 -13.71182 2.0 2.0
87 C 4.08037 1.55195 -13.71235 2.0 2.0
88 C -4.08041 -1.55191 -13.71243 2.0 2.0
89 C 3.33416 -2.39712 -13.62352 2.0 2.0
90 C -3.33415 2.39700 -13.62356 2.0 2.0
91 C 3.20383 2.66286 -13.62766 2.0 2.0
92 C -3.20395 -2.66292 -13.62760 2.0 2.0
93 C -0.60523 -3.70955 -13.51057 2.0 2.0
94 C 0.60539 3.70962 -13.51064 2.0 2.0
95 C 0.81940 -3.64660 -13.50801 2.0 2.0
96 C -0.81925 3.64646 -13.50805 2.0 2.0
97 C 4.50760 -0.54338 -12.53940 2.0 2.0
98 C -4.50760 0.54333 -12.53956 2.0 2.0
99 C 4.47328 0.87158 -12.54036 2.0 2.0
100 C -4.47320 -0.87164 -12.54051 2.0 2.0
101 C 2.82566 -2.78418 -12.34900 2.0 2.0
102 C -2.82553 2.78401 -12.34896 2.0 2.0
103 C 2.66488 3.00353 -12.34987 2.0 2.0
104 C -2.66485 -3.00354 -12.34987 2.0 2.0
105 C 1.32168 3.48789 -12.29002 2.0 2.0
106 C -1.32158 -3.48777 -12.28994 2.0 2.0
107 C 1.52276 -3.37065 -12.29072 2.0 2.0
108 C -1.52263 3.37056 -12.29073 2.0 2.0
109 C -4.43035 1.22995 -11.30448 2.0 2.0
110 C 4.43025 -1.22987 -11.30434 2.0 2.0
111 C -4.35717 -1.54698 -11.30329 2.0 2.0
112 C 4.35719 1.54703 -11.30328 2.0 2.0
113 C 3.51208 -2.31178 -11.18449 2.0 2.0
114 C -3.51219 2.31172 -11.18466 2.0 2.0
115 C 3.37429 2.56951 -11.18338 2.0 2.0
116 C -3.37426 -2.56944 -11.18339 2.0 2.0
117 C -0.62479 -3.39294 -11.04166 2.0 2.0
118 C 0.62492 3.39321 -11.04166 2.0 2.0
119 C -0.82752 3.33833 -11.04081 2.0 2.0
120 C 0.82768 -3.33809 -11.04072 2.0 2.0
121 C 4.87134 0.88005 -10.16138 2.0 2.0
122 C -4.87136 -0.88000 -10.16150 2.0 2.0
123 C 4.90994 -0.53977 -10.16135 2.0 2.0
124 C -4.91006 0.53975 -10.16142 2.0 2.0
125 C 2.99619 -2.56868 -9.87882 2.0 2.0
126 C -2.99627 2.56871 -9.87899 2.0 2.0
127 C -2.83501 -2.77753 -9.87801 2.0 2.0
128 C 2.83514 2.77766 -9.87795 2.0 2.0
129 C 1.57624 -2.91689 -9.88032 2.0 2.0
130 C -1.57629 2.91693 -9.88044 2.0 2.0
131 C 1.39449 3.02066 -9.87971 2.0 2.0
132 C -1.39446 -3.02037 -9.87978 2.0 2.0
133 C 4.88231 -1.21248 -8.91071 2.0 2.0
134 C -4.88236 1.21242 -8.91079 2.0 2.0
135 C 4.80315 1.54800 -8.90997 2.0 2.0
136 C -4.80309 -1.54795 -8.91004 2.0 2.0
137 C 3.83998 -2.18401 -8.75837 2.0 2.0
138 C -3.83998 2.18399 -8.75848 2.0 2.0
139 C -0.63331 -2.32098 -8.92488 2.0 2.0
140 C 0.63329 2.32099 -8.92497 2.0 2.0
141 C -0.77234 2.27518 -8.92232 2.0 2.0
142 C 0.77228 -2.27524 -8.92214 2.0 2.0
143 C 3.69809 2.44613 -8.75656 2.0 2.0
144 C -3.69803 -2.44615 -8.75666 2.0 2.0
145 C -5.41028 -0.89634 -7.76466 2.0 2.0
146 C -5.45195 0.52644 -7.76498 2.0 2.0
147 C 5.41021 0.89626 -7.76468 2.0 2.0
148 C 5.45184 -0.52644 -7.76497 2.0 2.0
149 C 1.25568 1.31655 -8.10569 2.0 2.0
150 C -1.25565 -1.31664 -8.10569 2.0 2.0
151 C 1.33207 -1.23483 -8.10164 2.0 2.0
152 C -1.33202 1.23486 -8.10177 2.0 2.0
153 C 0.68529 0.02223 -8.18257 2.0 2.0
154 C -0.68518 -0.02230 -8.18261 2.0 2.0
155 C -3.46413 2.19630 -7.34814 2.0 2.0
156 C 3.46423 -2.19631 -7.34799 2.0 2.0
157 C -3.31537 -2.42415 -7.34879 2.0 2.0
158 C 3.31544 2.42404 -7.34871 2.0 2.0
159 C -2.29846 1.45214 -7.12744 2.0 2.0
160 C 2.29855 -1.45222 -7.12735 2.0 2.0
161 C -2.20515 -1.59805 -7.13142 2.0 2.0
162 C 2.20511 1.59806 -7.13130 2.0 2.0
163 C -5.51531 1.17357 -6.47449 2.0 2.0
164 C 5.51533 -1.17354 -6.47457 2.0 2.0
165 C -5.42969 -1.54576 -6.47398 2.0 2.0
166 C 5.42962 1.54574 -6.47404 2.0 2.0
167 C -4.42307 2.06169 -6.27603 2.0 2.0
168 C 4.42323 -2.06175 -6.27599 2.0 2.0
169 C -4.27892 -2.35621 -6.27526 2.0 2.0
170 C 4.27891 2.35621 -6.27512 2.0 2.0
171 C -2.21690 0.63096 -5.95177 2.0 2.0
172 C 2.21702 -0.63106 -5.95178 2.0 2.0
173 C -2.17298 -0.77662 -5.95356 2.0 2.0
174 C 2.17302 0.77651 -5.95348 2.0 2.0
175 C 6.04315 -0.51022 -5.29664 2.0 2.0
176 C -6.04316 0.51021 -5.29659 2.0 2.0
177 C 5.99659 0.91819 -5.29591 2.0 2.0
178 C -5.99665 -0.91828 -5.29593 2.0 2.0
179 C 3.89480 -2.03501 -4.93405 2.0 2.0
180 C -3.89465 2.03487 -4.93402 2.0 2.0
181 C 3.74973 2.29205 -4.93494 2.0 2.0
182 C -3.74966 -2.29210 -4.93502 2.0 2.0
183 C 2.69674 -1.27992 -4.78154 2.0 2.0
184 C -2.69661 1.27978 -4.78150 2.0 2.0
185 C 2.60523 1.45771 -4.78329 2.0 2.0
186 C -2.60508 -1.45788 -4.78326 2.0 2.0
187 C 5.95370 -1.14415 -3.99163 2.0 2.0
188 C -5.95369 1.14408 -3.99159 2.0 2.0
189 C 5.86209 1.54613 -3.99114 2.0 2.0
190 C -5.86211 -1.54625 -3.99115 2.0 2.0
191 C 4.79402 -1.95967 -3.81975 2.0 2.0
192 C -4.79395 1.95960 -3.81983 2.0 2.0
193 C 4.64904 2.27904 -3.81888 2.0 2.0
194 C -4.64894 -2.27908 -3.81893 2.0 2.0
195 C 2.45923 -0.62972 -3.55167 2.0 2.0
196 C -2.45935 0.62957 -3.55165 2.0 2.0
197 C 2.40939 0.79413 -3.55254 2.0 2.0
198 C -2.40924 -0.79429 -3.55252 2.0 2.0
199 C -6.42765 0.49204 -2.78143 2.0 2.0
200 C 6.42760 -0.49204 -2.78142 2.0 2.0
201 C -6.37811 -0.93038 -2.78061 2.0 2.0
202 C 6.37805 0.93036 -2.78057 2.0 2.0
203 C -4.20847 1.94746 -2.51017 2.0 2.0
204 C 4.20843 -1.94754 -2.51005 2.0 2.0
205 C -4.06257 -2.22826 -2.51008 2.0 2.0
206 C 4.06263 2.22822 -2.50998 2.0 2.0
207 C -2.96738 1.26650 -2.38962 2.0 2.0
208 C 2.96724 -1.26660 -2.38961 2.0 2.0
209 C -2.87098 -1.46393 -2.38991 2.0 2.0
210 C 2.87098 1.46389 -2.38990 2.0 2.0
211 C 6.24748 -1.11978 -1.47688 2.0 2.0
212 C -6.24755 1.11973 -1.47692 2.0 2.0
213 C 6.15259 1.54607 -1.47666 2.0 2.0
214 C -6.15257 -1.54610 -1.47668 2.0 2.0
215 C -5.06284 1.89813 -1.35627 2.0 2.0
216 C 5.06277 -1.89814 -1.35620 2.0 2.0
217 C -4.91563 -2.23922 -1.35493 2.0 2.0
218 C 4.91572 2.23918 -1.35483 2.0 2.0
219 C -2.68806 0.62149 -1.15634 2.0 2.0
220 C 2.68809 -0.62142 -1.15638 2.0 2.0
221 C -2.63745 -0.79994 -1.15651 2.0 2.0
222 C 2.63750 0.79994 -1.15646 2.0 2.0
223 C 6.68845 -0.48311 -0.24672 2.0 2.0
224 C -6.68845 0.48301 -0.24669 2.0 2.0
225 C 6.63710 0.94505 -0.24570 2.0 2.0
226 C -6.63709 -0.94513 -0.24569 2.0 2.0
227 C 4.43312 -1.92355 -0.06960 2.0 2.0
228 C -4.43313 1.92357 -0.06965 2.0 2.0
229 C 4.28491 2.22119 -0.06803 2.0 2.0
230 C -4.28479 -2.22118 -0.06808 2.0 2.0
231 C 3.17258 -1.25872 0.01436 2.0 2.0
232 C -3.17261 1.25879 0.01441 2.0 2.0
233 C 3.07409 1.46882 0.01545 2.0 2.0
234 C -3.07403 -1.46873 0.01552 2.0 2.0
235 C 6.44041 -1.11065 1.03954 2.0 2.0
236 C -6.44043 1.11061 1.03961 2.0 2.0
237 C -6.34394 -1.55474 1.04096 2.0 2.0
238 C 6.34394 1.55456 1.04092 2.0 2.0
239 C 5.24436 -1.88231 1.10992 2.0 2.0
240 C -5.24435 1.88230 1.10994 2.0 2.0
241 C 5.09506 2.23780 1.11294 2.0 2.0
242 C -5.09503 -2.23791 1.11296 2.0 2.0
243 C 2.80105 0.80487 1.23640 2.0 2.0
244 C -2.80110 -0.80488 1.23649 2.0 2.0
245 C 2.85350 -0.61789 1.23575 2.0 2.0
246 C -2.85352 0.61789 1.23583 2.0 2.0
247 C -6.77329 -0.94722 2.29312 2.0 2.0
248 C 6.77334 0.94707 2.29310 2.0 2.0
249 C -6.82522 0.47374 2.29190 2.0 2.0
250 C 6.82523 -0.47385 2.29194 2.0 2.0
251 C -4.42039 -2.21206 2.38095 2.0 2.0
252 C 4.42031 2.21191 2.38091 2.0 2.0
253 C -4.57064 1.90716 2.37745 2.0 2.0
254 C 4.57066 -1.90713 2.37748 2.0 2.0
255 C -3.21280 -1.46562 2.42404 2.0 2.0
256 C 3.21275 1.46548 2.42401 2.0 2.0
257 C -3.31188 1.25075 2.42148 2.0 2.0
258 C 3.31190 -1.25074 2.42140 2.0 2.0
259 C 6.53472 -1.10814 3.56959 2.0 2.0
260 C -6.53472 1.10812 3.56953 2.0 2.0
261 C 6.43636 1.55585 3.57282 2.0 2.0
262 C -6.43633 -1.55587 3.57288 2.0 2.0
263 C -5.33653 1.88015 3.59182 2.0 2.0
264 C 5.33647 -1.88016 3.59185 2.0 2.0
265 C 5.18498 2.23831 3.59647 2.0 2.0
266 C -5.18503 -2.23845 3.59647 2.0 2.0
267 C -2.88999 -0.80409 3.63752 2.0 2.0
268 C 2.89004 0.80393 3.63745 2.0 2.0
269 C -2.94202 0.61889 3.63645 2.0 2.0
270 C 2.94214 -0.61900 3.63643 2.0 2.0
271 C 6.87896 -0.47797 4.83260 2.0 2.0
272 C -6.87905 0.47798 4.83263 2.0 2.0
273 C 4.61669 -1.91839 4.83096 2.0 2.0
274 C -4.61663 1.91832 4.83091 2.0 2.0
275 C 3.25133 1.46739 4.83560 2.0 2.0
276 C -3.25120 -1.46747 4.83578 2.0 2.0
277 C 6.82674 0.94927 4.83443 2.0 2.0
278 C -6.82669 -0.94927 4.83445 2.0 2.0
279 C 3.35149 -1.25987 4.83204 2.0 2.0
280 C -3.35144 1.25980 4.83201 2.0 2.0
281 C 4.46415 2.21864 4.83591 2.0 2.0
282 C -4.46404 -2.21876 4.83591 2.0 2.0
283 C -2.89328 -0.79757 6.03290 2.0 2.0
284 C 2.89337 0.79750 6.03275 2.0 2.0
285 C -2.94475 0.62420 6.03170 2.0 2.0
286 C 2.94483 -0.62421 6.03165 2.0 2.0
287 C -5.33764 1.88538 6.07024 2.0 2.0
288 C 5.33771 -1.88534 6.07027 2.0 2.0
289 C 5.18624 2.23429 6.07519 2.0 2.0
290 C -5.18604 -2.23439 6.07527 2.0 2.0
291 C 6.43653 1.55218 6.09811 2.0 2.0
292 C -6.43643 -1.55228 6.09816 2.0 2.0
293 C 6.53404 -1.11244 6.09436 2.0 2.0
294 C -6.53397 1.11236 6.09440 2.0 2.0
295 C -3.21503 -1.45661 7.24730 2.0 2.0
296 C 3.21505 1.45647 7.24722 2.0 2.0
297 C -3.31367 1.26205 7.24435 2.0 2.0
298 C 3.31381 -1.26205 7.24435 2.0 2.0
299 C -4.57304 1.91944 7.28570 2.0 2.0
300 C 4.57318 -1.91940 7.28575 2.0 2.0
301 C -4.42191 -2.20570 7.29061 2.0 2.0
302 C 4.42195 2.20563 7.29050 2.0 2.0
303 C -6.82523 0.48248 7.37464 2.0 2.0
304 C 6.82545 -0.48261 7.37457 2.0 2.0
305 C -6.77378 -0.93970 7.37598 2.0 2.0
306 C 6.77389 0.93961 7.37582 2.0 2.0
307 C 2.85707 -0.63170 8.43118 2.0 2.0
308 C -2.85701 0.63168 8.43118 2.0 2.0
309 C 2.80577 0.79085 8.43214 2.0 2.0
310 C -2.80581 -0.79092 8.43214 2.0 2.0
311 C -5.24633 1.89640 8.55378 2.0 2.0
312 C 5.24645 -1.89651 8.55380 2.0 2.0
313 C 5.09618 2.22820 8.55755 2.0 2.0
314 C -5.09628 -2.22829 8.55762 2.0 2.0
315 C -6.44115 1.12229 8.62552 2.0 2.0
316 C 6.44128 -1.12228 8.62544 2.0 2.0
317 C 6.34461 1.54411 8.62816 2.0 2.0
318 C -6.34468 -1.54418 8.62825 2.0 2.0
319 C 3.17566 -1.27424 9.65307 2.0 2.0
320 C -3.17572 1.27416 9.65310 2.0 2.0
321 C 3.07660 1.45414 9.65417 2.0 2.0
322 C -3.07675 -1.45419 9.65409 2.0 2.0
323 C 4.43584 -1.93858 9.73590 2.0 2.0
324 C -4.43581 1.93858 9.73598 2.0 2.0
325 C 4.28505 2.20829 9.73859 2.0 2.0
326 C -4.28509 -2.20836 9.73858 2.0 2.0
327 C 6.68757 -0.49561 9.91438 2.0 2.0
328 C -6.68758 0.49554 9.91442 2.0 2.0
329 C 6.63680 0.93191 9.91472 2.0 2.0
330 C -6.63686 -0.93184 9.91472 2.0 2.0
331 C -2.69015 0.63776 10.82400 2.0 2.0
332 C 2.69007 -0.63782 10.82396 2.0 2.0
333 C -2.63893 -0.78493 10.82432 2.0 2.0
334 C 2.63886 0.78489 10.82438 2.0 2.0
335 C -5.06421 1.91351 11.02359 2.0 2.0
336 C 5.06420 -1.91350 11.02355 2.0 2.0
337 C -4.91660 -2.22715 11.02435 2.0 2.0
338 C 4.91652 2.22720 11.02437 2.0 2.0
339 C 6.24888 -1.13318 11.14490 2.0 2.0
340 C -6.24889 1.13314 11.14491 2.0 2.0
341 C -6.15404 -1.53346 11.14552 2.0 2.0
342 C 6.15405 1.53350 11.14549 2.0 2.0
343 C -2.96938 1.28097 12.05779 2.0 2.0
344 C 2.96939 -1.28103 12.05772 2.0 2.0
345 C -2.87298 -1.44826 12.05745 2.0 2.0
346 C 2.87304 1.44815 12.05746 2.0 2.0
347 C -4.21055 1.96097 12.17823 2.0 2.0
348 C 4.21055 -1.96113 12.17823 2.0 2.0
349 C -4.06334 -2.21390 12.17833 2.0 2.0
350 C 4.06331 2.21389 12.17835 2.0 2.0
351 C -6.42749 0.50499 12.44928 2.0 2.0
352 C 6.42756 -0.50496 12.44925 2.0 2.0
353 C -6.37821 -0.91724 12.44866 2.0 2.0
354 C 6.37825 0.91725 12.44861 2.0 2.0
355 C 2.46008 -0.64369 13.22053 2.0 2.0
356 C -2.46013 0.64361 13.22060 2.0 2.0
357 C 2.41135 0.77947 13.22147 2.0 2.0
358 C -2.41123 -0.77953 13.22146 2.0 2.0
359 C 4.79519 -1.97150 13.48987 2.0 2.0
360 C -4.79525 1.97136 13.48987 2.0 2.0
361 C 4.65008 2.26685 13.48785 2.0 2.0
362 C -4.65011 -2.26688 13.48790 2.0 2.0
363 C 5.95403 -1.15595 13.66124 2.0 2.0
364 C -5.95397 1.15590 13.66133 2.0 2.0
365 C 5.86255 1.53375 13.66028 2.0 2.0
366 C -5.86253 -1.53374 13.66037 2.0 2.0
367 C 2.69648 -1.29257 14.45073 2.0 2.0
368 C -2.69649 1.29245 14.45072 2.0 2.0
369 C 2.60601 1.44640 14.45018 2.0 2.0
370 C -2.60593 -1.44647 14.45016 2.0 2.0
371 C 3.89591 -2.04798 14.60426 2.0 2.0
372 C -3.89594 2.04787 14.60420 2.0 2.0
373 C 3.75081 2.28200 14.60272 2.0 2.0
374 C -3.75080 -2.28211 14.60275 2.0 2.0
375 C 6.04470 -0.52265 14.96636 2.0 2.0
376 C -6.04470 0.52265 14.96643 2.0 2.0
377 C 5.99830 0.90746 14.96527 2.0 2.0
378 C -5.99836 -0.90754 14.96535 2.0 2.0
379 C -2.21897 0.63957 15.62004 2.0 2.0
380 C 2.21898 -0.63976 15.62007 2.0 2.0
381 C -2.17400 -0.76746 15.62095 2.0 2.0
382 C 2.17407 0.76727 15.62085 2.0 2.0
383 C -4.42397 2.07166 15.94653 2.0 2.0
384 C 4.42406 -2.07180 15.94668 2.0 2.0
385 C -4.28057 -2.34615 15.94299 2.0 2.0
386 C 4.28060 2.34608 15.94302 2.0 2.0
387 C -5.51652 1.18467 16.14444 2.0 2.0
388 C 5.51657 -1.18473 16.14456 2.0 2.0
389 C -5.43022 -1.53469 16.14279 2.0 2.0
390 C 5.43020 1.53455 16.14273 2.0 2.0
391 C -2.30041 1.45833 16.79916 2.0 2.0
392 C 2.30054 -1.45839 16.79916 2.0 2.0
393 C -2.20511 -1.59299 16.79848 2.0 2.0
394 C 2.20516 1.59291 16.79847 2.0 2.0
395 C -3.46462 2.20377 17.01986 2.0 2.0
396 C 3.46467 -2.20389 17.01992 2.0 2.0
397 C -3.31644 -2.41521 17.01715 2.0 2.0
398 C 3.31649 2.41517 17.01727 2.0 2.0
399 C 0.68432 0.02077 17.84531 2.0 2.0
400 C -0.68428 -0.02078 17.84535 2.0 2.0
401 C 1.25462 1.31596 17.77204 2.0 2.0
402 C -1.25467 -1.31599 17.77210 2.0 2.0
403 C 1.33364 -1.23669 17.77140 2.0 2.0
404 C -1.33355 1.23674 17.77152 2.0 2.0
405 C -5.45392 0.53673 17.43641 2.0 2.0
406 C 5.45395 -0.53682 17.43648 2.0 2.0
407 C -5.40974 -0.88546 17.43560 2.0 2.0
408 C 5.40976 0.88539 17.43555 2.0 2.0
409 C 3.84186 -2.19455 18.43011 2.0 2.0
410 C -3.84191 2.19457 18.43009 2.0 2.0
411 C -0.77481 2.27100 18.59920 2.0 2.0
412 C 0.77484 -2.27090 18.59911 2.0 2.0
413 C -0.63367 -2.31529 18.59866 2.0 2.0
414 C 0.63369 2.31532 18.59866 2.0 2.0
415 C 3.69559 2.43759 18.42685 2.0 2.0
416 C -3.69546 -2.43776 18.42674 2.0 2.0
417 C 4.88694 -1.22196 18.58275 2.0 2.0
418 C -4.88702 1.22185 18.58273 2.0 2.0
419 C 4.80234 1.53642 18.58068 2.0 2.0
420 C -4.80224 -1.53651 18.58069 2.0 2.0
421 C -1.57787 2.91749 19.55305 2.0 2.0
422 C 1.57785 -2.91746 19.55300 2.0 2.0
423 C 1.39295 3.01420 19.55180 2.0 2.0
424 C -1.39286 -3.01428 19.55173 2.0 2.0
425 C -3.00092 2.57703 19.54985 2.0 2.0
426 C 3.00086 -2.57697 19.54986 2.0 2.0
427 C -2.83480 -2.76910 19.54744 2.0 2.0
428 C 2.83493 2.76898 19.54749 2.0 2.0
429 C -4.87037 -0.87050 19.83231 2.0 2.0
430 C 4.87040 0.87036 19.83228 2.0 2.0
431 C -4.91262 0.54966 19.83250 2.0 2.0
432 C 4.91263 -0.54977 19.83249 2.0 2.0
433 C -0.83184 3.34272 20.71454 2.0 2.0
434 C 0.83191 -3.34276 20.71450 2.0 2.0
435 C -0.62094 -3.39198 20.71329 2.0 2.0
436 C 0.62099 3.39195 20.71344 2.0 2.0
437 C 3.51908 -2.32352 20.85806 2.0 2.0
438 C -3.51910 2.32361 20.85810 2.0 2.0
439 C 3.37066 2.55814 20.85599 2.0 2.0
440 C -3.37059 -2.55820 20.85590 2.0 2.0
441 C -4.35356 -1.53577 20.97633 2.0 2.0
442 C 4.35367 1.53566 20.97632 2.0 2.0
443 C -4.43520 1.24089 20.97758 2.0 2.0
444 C 4.43529 -1.24091 20.97757 2.0 2.0
445 C 1.31458 3.48347 21.96146 2.0 2.0
446 C -1.31449 -3.48346 21.96134 2.0 2.0
447 C 1.52862 -3.38245 21.96299 2.0 2.0
448 C -1.52860 3.38242 21.96297 2.0 2.0
449 C 2.83628 -2.79919 22.02241 2.0 2.0
450 C -2.83627 2.79921 22.02244 2.0 2.0
451 C 2.65938 2.99215 22.02039 2.0 2.0
452 C -2.65928 -2.99207 22.02030 2.0 2.0
453 C 4.46980 0.86067 22.21296 2.0 2.0
454 C -4.46968 -0.86073 22.21299 2.0 2.0
455 C 4.51090 -0.55716 22.21284 2.0 2.0
456 C -4.51075 0.55711 22.21288 2.0 2.0
457 C -0.59663 -3.70998 23.17968 2.0 2.0
458 C 0.59663 3.70994 23.17968 2.0 2.0
459 C -0.82848 3.65806 23.18060 2.0 2.0
460 C 0.82846 -3.65809 23.18062 2.0 2.0
461 C 3.34449 -2.41615 23.29820 2.0 2.0
462 C -3.34448 2.41608 23.29822 2.0 2.0
463 C 3.19163 2.64695 23.29747 2.0 2.0
464 C -3.19148 -2.64686 23.29745 2.0 2.0
465 C 4.06959 1.53692 23.38341 2.0 2.0
466 C -4.06958 -1.53694 23.38349 2.0 2.0
467 C 4.15159 -1.25390 23.38398 2.0 2.0
468 C -4.15156 1.25383 23.38407 2.0 2.0
469 C 1.51132 -3.58463 24.44015 2.0 2.0
470 C -1.51138 3.58455 24.44017 2.0 2.0
471 C 1.28185 3.68739 24.43972 2.0 2.0
472 C -1.28183 -3.68746 24.43972 2.0 2.0
473 C 2.76656 -2.92476 24.49406 2.0 2.0
474 C -2.76664 2.92473 24.49409 2.0 2.0
475 C 2.58077 3.11746 24.49322 2.0 2.0
476 C -2.58074 -3.11756 24.49322 2.0 2.0
477 C 4.26516 -0.56139 24.61372 2.0 2.0
478 C -4.26514 0.56127 24.61380 2.0 2.0
479 C 4.22315 0.85397 24.61395 2.0 2.0
480 C -4.22307 -0.85406 24.61406 2.0 2.0
481 C 4.00347 -1.26447 25.80623 2.0 2.0
482 C 0.83426 -3.84587 25.66986 2.0 2.0
483 C -3.11107 -2.70741 25.75074 2.0 2.0
484 C -4.00340 1.26434 25.80628 2.0 2.0
485 C -0.83430 3.84578 25.66990 2.0 2.0
486 C 3.11105 2.70719 25.75068 2.0 2.0
487 C 3.27081 -2.48007 25.75036 2.0 2.0
488 C -0.58639 -3.89813 25.66968 2.0 2.0
489 C -3.91915 -1.54089 25.80663 2.0 2.0
490 C -3.27079 2.47994 25.75041 2.0 2.0
491 C 0.58634 3.89803 25.66968 2.0 2.0
492 C 3.91919 1.54070 25.80659 2.0 2.0
493 C 4.13311 -0.56511 27.02970 2.0 2.0
494 C 2.54717 3.19236 26.95964 2.0 2.0
495 C -1.51629 3.71464 26.92148 2.0 2.0
496 C -4.13309 0.56499 27.02972 2.0 2.0
497 C -2.54722 -3.19247 26.95972 2.0 2.0
498 C 1.51622 -3.71466 26.92144 2.0 2.0
499 C 4.09115 0.85172 27.03059 2.0 2.0
500 C 1.27383 3.81676 26.92219 2.0 2.0
501 C -2.74245 3.00212 26.95920 2.0 2.0
502 C -4.09116 -0.85185 27.03059 2.0 2.0
503 C -1.27391 -3.81685 26.92220 2.0 2.0
504 C 2.74242 -3.00222 26.95918 2.0 2.0
505 C 3.83877 1.54237 28.23810 2.0 2.0
506 C 0.58001 4.00663 28.15673 2.0 2.0
507 C -3.23468 2.51116 28.20438 2.0 2.0
508 C -3.83882 -1.54245 28.23811 2.0 2.0
509 C -0.58009 -4.00657 28.15677 2.0 2.0
510 C 3.23456 -2.51118 28.20439 2.0 2.0
511 C 3.06973 2.73649 28.20597 2.0 2.0
512 C -0.83980 3.95435 28.15674 2.0 2.0
513 C -3.92367 1.26947 28.23732 2.0 2.0
514 C -3.06975 -2.73655 28.20600 2.0 2.0
515 C 0.83971 -3.95426 28.15670 2.0 2.0
516 C 3.92366 -1.26952 28.23736 2.0 2.0
517 C 4.07151 -0.56695 29.45720 2.0 2.0
518 C 2.52747 3.22545 29.42241 2.0 2.0
519 C -1.52181 3.77775 29.39936 2.0 2.0
520 C -4.07157 0.56697 29.45715 2.0 2.0
521 C -2.52749 -3.22540 29.42247 2.0 2.0
522 C 1.52167 -3.77762 29.39934 2.0 2.0
523 C 4.02840 0.84985 29.45800 2.0 2.0
524 C 1.26995 3.87951 29.40066 2.0 2.0
525 C -2.73015 3.03662 29.42108 2.0 2.0
526 C -4.02844 -0.84983 29.45799 2.0 2.0
527 C -1.26998 -3.87950 29.40076 2.0 2.0
528 C 2.72998 -3.03648 29.42111 2.0 2.0
529 C 3.78975 1.53635 30.67462 2.0 2.0
530 C 0.57236 4.03690 30.63732 2.0 2.0
531 C -3.20790 2.51253 30.65837 2.0 2.0
532 C -3.78976 -1.53624 30.67468 2.0 2.0
533 C -0.57241 -4.03701 30.63739 2.0 2.0
534 C 3.20773 -2.51239 30.65838 2.0 2.0
535 C 3.03617 2.73368 30.66029 2.0 2.0
536 C -0.84159 3.98567 30.63724 2.0 2.0
537 C -3.88023 1.26765 30.67371 2.0 2.0
538 C -3.03618 -2.73357 30.66034 2.0 2.0
539 C 0.84150 -3.98563 30.63724 2.0 2.0
540 C 3.87998 -1.26754 30.67375 2.0 2.0
541 C 4.00054 -0.58167 31.90207 2.0 2.0
542 C 2.50030 3.17496 31.89343 2.0 2.0
543 C -1.48693 3.75612 31.88259 2.0 2.0
544 C -4.00067 0.58168 31.90207 2.0 2.0
545 C -2.50037 -3.17502 31.89346 2.0 2.0
546 C 1.48686 -3.75622 31.88262 2.0 2.0
547 C 3.95258 0.85881 31.90267 2.0 2.0
548 C 1.22663 3.85178 31.88475 2.0 2.0
549 C -2.71012 2.99114 31.89310 2.0 2.0
550 C -3.95256 -0.85879 31.90277 2.0 2.0
551 C -1.22667 -3.85182 31.88481 2.0 2.0
552 C 2.71001 -2.99110 31.89308 2.0 2.0
553 C 3.77178 1.52390 33.13925 2.0 2.0
554 C 0.56616 4.02841 33.13925 2.0 2.0
555 C -3.20563 2.50451 33.13925 2.0 2.0
556 C -3.77178 -1.52390 33.13925 2.0 2.0
557 C -0.56616 -4.02841 33.13925 2.0 2.0
558 C 3.20563 -2.50451 33.13925 2.0 2.0
559 C 3.02311 2.72202 33.13925 2.0 2.0
560 C -0.84579 3.97910 33.13925 2.0 2.0
561 C -3.86890 1.25708 33.13925 2.0 2.0
562 C -3.02311 -2.72202 33.13925 2.0 2.0
563 C 0.84579 -3.97910 33.13925 2.0 2.0
564 C 3.86890 -1.25708 33.13925 2.0 2.0
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors # unit=AU
0.000 0.0000 56.5391179
24.000 0.00000 0.000000
0.000 17.0000 0.000000
Atoms.UnitVectors>
#
# SCF or Electronic System
#
scf.XcType LDA # LDA|LSDA-CA|LSDA-P
scf.SpinPolarization Off # On|Off
scf.ElectronicTemperature 500.0 # default=300 (K)
scf.energycutoff 150.0 # default=150 (Ry)
scf.maxIter 300 # default=40
scf.EigenvalueSolver krylov # Recursion|Cluster|Band
scf.Kgrid 1 1 1 # means 4x4x4
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay
scf.Init.Mixing.Weight 0.010 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.200 # default=0.40
scf.Mixing.History 35 # default=5
scf.Mixing.StartPulay 20 # default=6
scf.criterion 1.0e-10 # default=1.0e-6 (Hartree)
#
# SCF Order-N
#
orderN.HoppingRanges 6.5 # default=5.0 (Ang)
orderN.NumHoppings 2 # default=2
orderN.KrylovH.order 400
#orderN.KrylovS.order 2048
orderN.Expand.Core on
orderN.Recalc.Buffer on
orderN.Exact.Inverse.S on
#
# MD or Geometry Optimization
#
MD.Type nomd # Nomd|Constant_Energy_MD|Opt
MD.maxIter 1 # default=1
MD.TimeStep 1.0 # default=0.5 (fs)
MD.Opt.criterion 7.0e-4 # default=1.0e-4 (Hartree/bohr)
|
